Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13228. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+et h_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=modredundant pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ buta+eth_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.65862 -0.36687 -0.20562 H 2.73814 -0.32444 -0.20494 H 1.27336 -1.37659 -0.20658 C 0.88711 0.72292 -0.20527 H 1.33774 1.72047 -0.20517 C -0.58118 0.72295 -0.20578 H -1.03192 1.72044 -0.20579 C -1.35256 -0.36694 -0.20538 H -0.96727 -1.37666 -0.20467 H -2.43209 -0.32452 -0.20547 C 0.78476 -1.53564 1.44043 H 1.42786 -2.40346 1.49784 H 1.3336 -0.60443 1.4004 C -0.54077 -1.60611 1.42111 H -1.18387 -0.73829 1.36371 H -1.08961 -2.53732 1.46114 Add virtual bond connecting atoms C11 and H3 Dist= 3.26D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.13D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.21D+00. Add virtual bond connecting atoms H15 and C8 Dist= 3.06D+00. Add virtual bond connecting atoms H15 and H9 Dist= 3.23D+00. The following ModRedundant input section has been read: B 1 11 F B 1 4 F B 4 6 F B 6 8 F B 8 14 F B 11 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 estimate D2E/DX2 ! ! R2 R(1,3) 1.0807 estimate D2E/DX2 ! ! R3 R(1,4) 1.3352 Frozen ! ! R4 R(1,11) 2.1998 Frozen ! ! R5 R(1,13) 1.6557 estimate D2E/DX2 ! ! R6 R(3,11) 1.7253 estimate D2E/DX2 ! ! R7 R(4,5) 1.0946 estimate D2E/DX2 ! ! R8 R(4,6) 1.4683 Frozen ! ! R9 R(6,7) 1.0946 estimate D2E/DX2 ! ! R10 R(6,8) 1.3352 Frozen ! ! R11 R(8,9) 1.0807 estimate D2E/DX2 ! ! R12 R(8,10) 1.0804 estimate D2E/DX2 ! ! R13 R(8,14) 2.2 Frozen ! ! R14 R(8,15) 1.6212 estimate D2E/DX2 ! ! R15 R(9,14) 1.6964 estimate D2E/DX2 ! ! R16 R(9,15) 1.7071 estimate D2E/DX2 ! ! R17 R(11,12) 1.0817 estimate D2E/DX2 ! ! R18 R(11,13) 1.0817 estimate D2E/DX2 ! ! R19 R(11,14) 1.3275 Frozen ! ! R20 R(14,15) 1.0817 estimate D2E/DX2 ! ! R21 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1348 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.0455 estimate D2E/DX2 ! ! A3 A(2,1,13) 101.6057 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.8197 estimate D2E/DX2 ! ! A5 A(3,1,13) 78.2774 estimate D2E/DX2 ! ! A6 A(4,1,13) 90.1961 estimate D2E/DX2 ! ! A7 A(1,3,11) 100.7336 estimate D2E/DX2 ! ! A8 A(1,4,5) 120.3936 estimate D2E/DX2 ! ! A9 A(1,4,6) 125.2971 estimate D2E/DX2 ! ! A10 A(5,4,6) 114.3093 estimate D2E/DX2 ! ! A11 A(4,6,7) 114.318 estimate D2E/DX2 ! ! A12 A(4,6,8) 125.2879 estimate D2E/DX2 ! ! A13 A(7,6,8) 120.3941 estimate D2E/DX2 ! ! A14 A(6,8,9) 123.8254 estimate D2E/DX2 ! ! A15 A(6,8,10) 123.0386 estimate D2E/DX2 ! ! A16 A(6,8,15) 97.3044 estimate D2E/DX2 ! ! A17 A(9,8,10) 113.136 estimate D2E/DX2 ! ! A18 A(10,8,15) 96.4909 estimate D2E/DX2 ! ! A19 A(8,9,14) 102.5114 estimate D2E/DX2 ! ! A20 A(3,11,12) 87.4925 estimate D2E/DX2 ! ! A21 A(3,11,13) 75.0254 estimate D2E/DX2 ! ! A22 A(3,11,14) 105.8886 estimate D2E/DX2 ! ! A23 A(12,11,13) 113.017 estimate D2E/DX2 ! ! A24 A(12,11,14) 123.4928 estimate D2E/DX2 ! ! A25 A(13,11,14) 123.4901 estimate D2E/DX2 ! ! A26 A(1,13,11) 105.0121 estimate D2E/DX2 ! ! A27 A(9,14,11) 104.9401 estimate D2E/DX2 ! ! A28 A(9,14,16) 91.3949 estimate D2E/DX2 ! ! A29 A(11,14,15) 123.4929 estimate D2E/DX2 ! ! A30 A(11,14,16) 123.4901 estimate D2E/DX2 ! ! A31 A(15,14,16) 113.017 estimate D2E/DX2 ! ! A32 A(8,15,14) 107.2773 estimate D2E/DX2 ! ! D1 D(2,1,3,11) 103.6245 estimate D2E/DX2 ! ! D2 D(4,1,3,11) -76.3736 estimate D2E/DX2 ! ! D3 D(13,1,3,11) 5.879 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 0.0558 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -179.9821 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -179.9462 estimate D2E/DX2 ! ! D7 D(3,1,4,6) 0.0159 estimate D2E/DX2 ! ! D8 D(13,1,4,5) 104.0738 estimate D2E/DX2 ! ! D9 D(13,1,4,6) -75.9641 estimate D2E/DX2 ! ! D10 D(2,1,13,11) -121.0988 estimate D2E/DX2 ! ! D11 D(3,1,13,11) -9.5665 estimate D2E/DX2 ! ! D12 D(4,1,13,11) 115.0256 estimate D2E/DX2 ! ! D13 D(1,3,11,12) -123.7799 estimate D2E/DX2 ! ! D14 D(1,3,11,13) -9.144 estimate D2E/DX2 ! ! D15 D(1,3,11,14) 112.0372 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.9756 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0673 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0115 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.9686 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -0.0022 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 179.9806 estimate D2E/DX2 ! ! D22 D(4,6,8,15) 77.3116 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -179.957 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.0259 estimate D2E/DX2 ! ! D25 D(7,6,8,15) -102.6432 estimate D2E/DX2 ! ! D26 D(6,8,9,14) 78.9712 estimate D2E/DX2 ! ! D27 D(10,8,9,14) -101.0132 estimate D2E/DX2 ! ! D28 D(6,8,15,14) -106.7946 estimate D2E/DX2 ! ! D29 D(10,8,15,14) 128.6088 estimate D2E/DX2 ! ! D30 D(8,9,14,11) -105.4027 estimate D2E/DX2 ! ! D31 D(8,9,14,16) 129.3037 estimate D2E/DX2 ! ! D32 D(3,11,13,1) 6.0568 estimate D2E/DX2 ! ! D33 D(12,11,13,1) 86.6853 estimate D2E/DX2 ! ! D34 D(14,11,13,1) -93.3147 estimate D2E/DX2 ! ! D35 D(3,11,14,9) -4.2427 estimate D2E/DX2 ! ! D36 D(3,11,14,15) -82.3105 estimate D2E/DX2 ! ! D37 D(3,11,14,16) 97.6895 estimate D2E/DX2 ! ! D38 D(12,11,14,9) -101.9322 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D41 D(13,11,14,9) 78.0678 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 180.0 estimate D2E/DX2 ! ! D44 D(11,14,15,8) 85.8181 estimate D2E/DX2 ! ! D45 D(16,14,15,8) -94.1819 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658620 -0.366869 -0.205622 2 1 0 2.738142 -0.324444 -0.204943 3 1 0 1.273364 -1.376588 -0.206576 4 6 0 0.887115 0.722925 -0.205270 5 1 0 1.337742 1.720474 -0.205174 6 6 0 -0.581182 0.722952 -0.205776 7 1 0 -1.031920 1.720440 -0.205791 8 6 0 -1.352556 -0.366943 -0.205380 9 1 0 -0.967274 -1.376657 -0.204669 10 1 0 -2.432093 -0.324521 -0.205471 11 6 0 0.784761 -1.535641 1.440435 12 1 0 1.427857 -2.403458 1.497839 13 1 0 1.333598 -0.604426 1.400405 14 6 0 -0.540770 -1.606108 1.421112 15 1 0 -1.183866 -0.738290 1.363708 16 1 0 -1.089607 -2.537322 1.461142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080356 0.000000 3 H 1.080720 1.803492 0.000000 4 C 1.335242 2.126801 2.134747 0.000000 5 H 2.111863 2.478469 3.097731 1.094609 0.000000 6 C 2.490868 3.480654 2.801323 1.468297 2.162711 7 H 3.405270 4.288930 3.860818 2.162806 2.369662 8 C 3.011176 4.090919 2.813333 2.490771 3.405145 9 H 2.813360 3.851916 2.240639 2.801250 3.860741 10 H 4.090932 5.170235 3.851916 3.480558 4.288783 11 C 2.199808 2.826651 1.725304 2.796415 3.689999 12 H 2.665093 2.989750 1.995835 3.601007 4.462643 13 H 1.655715 2.151342 1.783886 2.130586 2.825431 14 C 3.003213 3.877883 2.448087 3.179365 4.152079 15 H 3.268100 4.244300 2.985162 2.980906 3.855570 16 H 3.878365 4.724863 3.116443 4.160957 5.176626 6 7 8 9 10 6 C 0.000000 7 H 1.094599 0.000000 8 C 1.335249 2.111865 0.000000 9 H 2.134813 3.097772 1.080724 0.000000 10 H 2.126751 2.478376 1.080370 1.803520 0.000000 11 C 3.110796 4.075837 2.939844 2.408583 3.811032 12 H 4.088151 5.095036 3.844352 3.112797 4.703452 13 H 2.829864 3.685179 3.138530 2.909745 4.103366 14 C 2.841287 3.735500 2.200000 1.696383 2.804521 15 H 2.227495 2.920919 1.621231 1.707112 2.047339 16 H 3.696822 4.572803 2.748996 2.033970 3.078369 11 12 13 14 15 11 C 0.000000 12 H 1.081653 0.000000 13 H 1.081658 1.804132 0.000000 14 C 1.327544 2.125358 2.125336 0.000000 15 H 2.125358 3.100302 2.521288 1.081653 0.000000 16 H 2.125336 2.521288 3.100274 1.081658 1.804132 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 -0.597121 -1.445612 0.429604 2 1 0 -0.780840 -2.510059 0.410438 3 1 0 0.282540 -1.176695 0.996908 4 6 0 -1.382655 -0.559918 -0.187936 5 1 0 -2.261872 -0.894864 -0.747361 6 6 0 -1.179818 0.894285 -0.194711 7 1 0 -1.934342 1.452027 -0.758417 8 6 0 -0.180325 1.536542 0.414723 9 1 0 0.593655 1.042204 0.984416 10 1 0 -0.065761 2.610427 0.385640 11 6 0 1.397716 -0.845419 -0.277185 12 1 0 2.051398 -1.583891 0.167035 13 1 0 0.536886 -1.281748 -0.765624 14 6 0 1.628051 0.461066 -0.228028 15 1 0 0.974368 1.199539 -0.672247 16 1 0 2.488881 0.897395 0.260412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4285445 3.8127832 2.2528121 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 144.8228049058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200030450344 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0095 ********************************************************************** 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 -- -1.10986 -0.98128 -0.96252 -0.80337 -0.77791 Alpha occ. eigenvalues -- -0.64724 -0.62636 -0.58745 -0.56795 -0.52429 Alpha occ. eigenvalues -- -0.52071 -0.45556 -0.45305 -0.45070 -0.41771 Alpha occ. eigenvalues -- -0.34437 -0.32414 Alpha virt. eigenvalues -- 0.01154 0.04170 0.07926 0.16449 0.19151 Alpha virt. eigenvalues -- 0.20488 0.21272 0.21317 0.21502 0.21778 Alpha virt. eigenvalues -- 0.22560 0.22790 0.23496 0.23533 0.24067 Alpha virt. eigenvalues -- 0.24752 0.25124 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324631 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851832 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.817670 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137678 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862181 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144658 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861816 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.322278 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815416 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852263 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327611 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860721 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.812433 0.000000 0.000000 0.000000 14 C 0.000000 4.334861 0.000000 0.000000 15 H 0.000000 0.000000 0.813934 0.000000 16 H 0.000000 0.000000 0.000000 0.860015 Mulliken charges: 1 1 C -0.324631 2 H 0.148168 3 H 0.182330 4 C -0.137678 5 H 0.137819 6 C -0.144658 7 H 0.138184 8 C -0.322278 9 H 0.184584 10 H 0.147737 11 C -0.327611 12 H 0.139279 13 H 0.187567 14 C -0.334861 15 H 0.186066 16 H 0.139985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005866 4 C 0.000141 6 C -0.006474 8 C 0.010042 11 C -0.000765 14 C -0.008810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0634 Y= -0.0143 Z= 0.1543 Tot= 0.1674 N-N= 1.448228049058D+02 E-N=-2.470400937886D+02 KE=-2.109647210640D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023028896 0.019300218 -0.050125627 2 1 0.001907162 0.000594589 -0.000977113 3 1 0.006623521 -0.008115846 -0.039326118 4 6 -0.011865429 0.021052833 -0.015723897 5 1 -0.000241539 -0.000134021 0.000334037 6 6 0.011726963 0.019393373 -0.012248289 7 1 0.000279688 -0.000275156 0.000563827 8 6 -0.020669516 0.023919814 -0.053414372 9 1 -0.005741113 -0.007568889 -0.044515064 10 1 -0.002224822 0.000841332 -0.001404310 11 6 -0.004340458 -0.030935850 0.053811628 12 1 -0.000277214 -0.002652951 0.001995209 13 1 0.001023648 0.000930328 0.051674945 14 6 0.006445331 -0.033610346 0.054606600 15 1 -0.005904870 -0.000585810 0.053729121 16 1 0.000229752 -0.002153619 0.001019423 ------------------------------------------------------------------- Cartesian Forces: Max 0.054606600 RMS 0.023336240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045430770 RMS 0.010750312 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01627 0.02051 0.02311 0.02518 0.02787 Eigenvalues --- 0.03567 0.03984 0.04043 0.04420 0.04732 Eigenvalues --- 0.04817 0.05530 0.05945 0.07371 0.08902 Eigenvalues --- 0.09346 0.10349 0.11126 0.11257 0.12223 Eigenvalues --- 0.12352 0.13056 0.14020 0.16000 0.16000 Eigenvalues --- 0.19664 0.27920 0.29531 0.29887 0.31603 Eigenvalues --- 0.34285 0.34287 0.35795 0.35795 0.35950 Eigenvalues --- 0.359511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.20350250D-02 EMin= 1.62690483D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.02706908 RMS(Int)= 0.00091257 Iteration 2 RMS(Cart)= 0.00069219 RMS(Int)= 0.00045540 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00045540 Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00004843 Iteration 2 RMS(Cart)= 0.00002219 RMS(Int)= 0.00005403 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00006067 Iteration 4 RMS(Cart)= 0.00000639 RMS(Int)= 0.00006492 Iteration 5 RMS(Cart)= 0.00000344 RMS(Int)= 0.00006736 Iteration 6 RMS(Cart)= 0.00000185 RMS(Int)= 0.00006870 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00006944 Iteration 8 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00193 0.00000 0.00339 0.00339 2.04496 R2 2.04226 0.00997 0.00000 -0.00950 -0.00919 2.03308 R3 2.52324 0.02220 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.03829 0.00000 0.00000 0.00000 4.15703 R5 3.12885 0.04543 0.00000 0.12314 0.12381 3.25266 R6 3.26035 0.03239 0.00000 0.08460 0.08501 3.34537 R7 2.06851 -0.00022 0.00000 -0.00041 -0.00041 2.06810 R8 2.77468 -0.00360 0.00000 0.00000 0.00000 2.77468 R9 2.06849 -0.00037 0.00000 -0.00067 -0.00067 2.06782 R10 2.52325 0.02025 0.00000 0.00000 0.00000 2.52325 R11 2.04227 0.00619 0.00000 -0.01222 -0.01198 2.03030 R12 2.04160 0.00226 0.00000 0.00396 0.00396 2.04556 R13 4.15740 0.03970 0.00000 0.00000 0.00000 4.15740 R14 3.06368 0.03930 0.00000 0.10804 0.10854 3.17222 R15 3.20570 0.02685 0.00000 0.07559 0.07600 3.28170 R16 3.22597 0.02088 0.00000 0.15842 0.15800 3.38397 R17 2.04403 0.00207 0.00000 0.00365 0.00365 2.04768 R18 2.04404 0.01079 0.00000 -0.01242 -0.01185 2.03219 R19 2.50869 0.01947 0.00000 0.00000 0.00000 2.50869 R20 2.04403 0.00779 0.00000 -0.01275 -0.01246 2.03157 R21 2.04404 0.00178 0.00000 0.00313 0.00313 2.04717 A1 1.97458 -0.00162 0.00000 -0.00962 -0.01017 1.96441 A2 2.14755 -0.00308 0.00000 -0.01304 -0.01390 2.13364 A3 1.77335 -0.00245 0.00000 -0.01207 -0.01175 1.76161 A4 2.16106 0.00470 0.00000 0.02266 0.02033 2.18139 A5 1.36620 -0.00099 0.00000 0.04652 0.04552 1.41171 A6 1.57422 0.01020 0.00000 0.04683 0.04665 1.62087 A7 1.75813 0.00227 0.00000 -0.04323 -0.04304 1.71509 A8 2.10126 0.00080 0.00000 0.00819 0.00822 2.10949 A9 2.18685 -0.00126 0.00000 -0.01515 -0.01550 2.17134 A10 1.99507 0.00046 0.00000 0.00697 0.00700 2.00208 A11 1.99523 0.00072 0.00000 0.00644 0.00656 2.00179 A12 2.18669 -0.00173 0.00000 -0.01395 -0.01441 2.17228 A13 2.10127 0.00101 0.00000 0.00749 0.00761 2.10888 A14 2.16116 0.00430 0.00000 0.02015 0.01853 2.17969 A15 2.14743 -0.00246 0.00000 -0.01310 -0.01366 2.13377 A16 1.69828 0.01068 0.00000 0.03815 0.03793 1.73621 A17 1.97460 -0.00184 0.00000 -0.00703 -0.00778 1.96681 A18 1.68408 -0.00073 0.00000 -0.00748 -0.00725 1.67683 A19 1.78916 0.00784 0.00000 -0.03791 -0.03786 1.75130 A20 1.52703 0.00161 0.00000 -0.00074 -0.00085 1.52619 A21 1.30944 0.00460 0.00000 0.06146 0.06121 1.37065 A22 1.84810 -0.00489 0.00000 -0.01863 -0.01852 1.82958 A23 1.97252 0.00174 0.00000 0.00416 0.00337 1.97589 A24 2.15536 0.00106 0.00000 -0.00793 -0.00814 2.14722 A25 2.15531 -0.00280 0.00000 0.00377 0.00394 2.15925 A26 1.83281 -0.00613 0.00000 -0.06719 -0.06626 1.76655 A27 1.83155 0.00002 0.00000 -0.00332 -0.00326 1.82829 A28 1.59514 0.00076 0.00000 -0.00926 -0.00942 1.58572 A29 2.15536 0.00000 0.00000 0.01145 0.01128 2.16664 A30 2.15531 0.00048 0.00000 -0.01111 -0.01121 2.14410 A31 1.97252 -0.00048 0.00000 -0.00034 -0.00083 1.97169 A32 1.87234 -0.00037 0.00000 -0.06003 -0.05916 1.81318 D1 1.80859 -0.00227 0.00000 0.01259 0.01230 1.82089 D2 -1.33297 -0.00996 0.00000 -0.07842 -0.07914 -1.41211 D3 0.10261 0.00058 0.00000 0.00564 0.00566 0.10826 D4 0.00097 -0.00372 0.00000 -0.03585 -0.03573 -0.03476 D5 -3.14128 -0.00205 0.00000 -0.00827 -0.00828 3.13363 D6 -3.14065 0.00472 0.00000 0.06399 0.06415 -3.07650 D7 0.00028 0.00639 0.00000 0.09158 0.09161 0.09188 D8 1.81643 -0.00034 0.00000 -0.02111 -0.02135 1.79508 D9 -1.32582 0.00133 0.00000 0.00647 0.00610 -1.31972 D10 -2.11357 0.00007 0.00000 -0.01123 -0.01088 -2.12445 D11 -0.16697 -0.00139 0.00000 -0.01297 -0.01346 -0.18043 D12 2.00758 0.00105 0.00000 -0.00777 -0.00659 2.00098 D13 -2.16037 -0.00270 0.00000 -0.00913 -0.00976 -2.17013 D14 -0.15959 -0.00217 0.00000 -0.01504 -0.01554 -0.17513 D15 1.95542 -0.00364 0.00000 0.00203 0.00143 1.95685 D16 -3.14117 -0.00169 0.00000 -0.02724 -0.02700 3.11502 D17 0.00117 -0.00013 0.00000 -0.00473 -0.00460 -0.00342 D18 -0.00020 -0.00011 0.00000 -0.00113 -0.00106 -0.00126 D19 -3.14104 0.00145 0.00000 0.02138 0.02134 -3.11970 D20 -0.00004 -0.00307 0.00000 -0.08076 -0.08065 -0.08069 D21 3.14125 0.00164 0.00000 0.00763 0.00760 -3.13434 D22 1.34934 -0.00422 0.00000 -0.00611 -0.00567 1.34367 D23 -3.14084 -0.00142 0.00000 -0.05698 -0.05695 3.08540 D24 0.00045 0.00329 0.00000 0.03140 0.03130 0.03175 D25 -1.79146 -0.00257 0.00000 0.01766 0.01804 -1.77343 D26 1.37831 0.00617 0.00000 0.06620 0.06657 1.44488 D27 -1.76301 0.00188 0.00000 -0.01437 -0.01430 -1.77731 D28 -1.86392 0.00082 0.00000 -0.00016 -0.00050 -1.86442 D29 2.24465 0.00111 0.00000 0.00648 0.00662 2.25127 D30 -1.83962 0.00440 0.00000 -0.00398 -0.00355 -1.84317 D31 2.25678 0.00363 0.00000 0.01169 0.01214 2.26891 D32 0.10571 0.00019 0.00000 0.00420 0.00439 0.11010 D33 1.51294 0.00361 0.00000 0.03112 0.03102 1.54397 D34 -1.62865 0.00276 0.00000 -0.01115 -0.01156 -1.64021 D35 -0.07405 -0.00181 0.00000 0.00301 0.00315 -0.07090 D36 -1.43659 0.00011 0.00000 -0.06032 -0.06031 -1.49690 D37 1.70500 -0.00064 0.00000 -0.01574 -0.01559 1.68942 D38 -1.77905 -0.00079 0.00000 0.02008 0.02002 -1.75903 D39 3.14159 0.00113 0.00000 -0.04325 -0.04344 3.09815 D40 0.00000 0.00038 0.00000 0.00133 0.00129 0.00129 D41 1.36254 0.00015 0.00000 0.06673 0.06671 1.42925 D42 0.00000 0.00207 0.00000 0.00340 0.00324 0.00324 D43 3.14159 0.00132 0.00000 0.04798 0.04797 -3.09362 D44 1.49781 -0.00163 0.00000 0.02589 0.02617 1.52397 D45 -1.64378 -0.00096 0.00000 -0.01450 -0.01464 -1.65843 Item Value Threshold Converged? Maximum Force 0.025281 0.000450 NO RMS Force 0.006388 0.000300 NO Maximum Displacement 0.152516 0.001800 NO RMS Displacement 0.027085 0.001200 NO Predicted change in Energy=-1.685062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640630 -0.363534 -0.193524 2 1 0 2.721985 -0.323185 -0.202711 3 1 0 1.264873 -1.370503 -0.241399 4 6 0 0.886238 0.737603 -0.229040 5 1 0 1.343875 1.731691 -0.236530 6 6 0 -0.582059 0.737822 -0.228264 7 1 0 -1.039061 1.732049 -0.234021 8 6 0 -1.337778 -0.362505 -0.195741 9 1 0 -0.961416 -1.367942 -0.237656 10 1 0 -2.419420 -0.320898 -0.203025 11 6 0 0.787358 -1.544912 1.454329 12 1 0 1.422557 -2.421961 1.492545 13 1 0 1.337802 -0.621466 1.481113 14 6 0 -0.538236 -1.612149 1.428796 15 1 0 -1.185989 -0.754146 1.429529 16 1 0 -1.079429 -2.550444 1.445572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082147 0.000000 3 H 1.075859 1.794867 0.000000 4 C 1.335242 2.120361 2.141875 0.000000 5 H 2.116573 2.474438 3.103203 1.094394 0.000000 6 C 2.480834 3.470316 2.802920 1.468297 2.167271 7 H 3.402035 4.286074 3.864452 2.166961 2.382937 8 C 2.978409 4.059960 2.791404 2.481450 3.402732 9 H 2.789521 3.828862 2.226294 2.801289 3.862912 10 H 4.060285 5.141405 3.831078 3.471091 4.286797 11 C 2.199806 2.825098 1.770291 2.837848 3.728920 12 H 2.669739 2.994540 2.033959 3.637903 4.499857 13 H 1.721233 2.200045 1.879739 2.230605 2.913363 14 C 2.989719 3.866819 2.469645 3.209187 4.182932 15 H 3.282781 4.257017 3.029623 3.044715 3.918590 16 H 3.855896 4.704070 3.119917 4.180840 5.199861 6 7 8 9 10 6 C 0.000000 7 H 1.094244 0.000000 8 C 1.335249 2.116094 0.000000 9 H 2.139683 3.100965 1.074387 0.000000 10 H 2.120712 2.474054 1.082466 1.795348 0.000000 11 C 3.149174 4.113977 2.938881 2.439743 3.811621 12 H 4.118726 5.128001 3.835508 3.128559 4.695765 13 H 2.907834 3.759015 3.168221 2.966108 4.128362 14 C 2.875784 3.768216 2.200000 1.736601 2.805178 15 H 2.310623 2.995021 1.678667 1.790722 2.091480 16 H 3.723143 4.600261 2.747312 2.060459 3.079662 11 12 13 14 15 11 C 0.000000 12 H 1.083584 0.000000 13 H 1.075387 1.802525 0.000000 14 C 1.327544 2.122397 2.122194 0.000000 15 H 2.126035 3.096787 2.527802 1.075060 0.000000 16 H 2.120393 2.505724 3.092770 1.083314 1.799527 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 -0.521392 -1.454684 0.418138 2 1 0 -0.657875 -2.528151 0.409048 3 1 0 0.312095 -1.149848 1.026287 4 6 0 -1.376587 -0.622635 -0.181201 5 1 0 -2.238173 -1.006823 -0.735969 6 6 0 -1.243008 0.839544 -0.190405 7 1 0 -2.020680 1.366114 -0.751938 8 6 0 -0.253047 1.511569 0.402259 9 1 0 0.514253 1.067181 1.008953 10 1 0 -0.193088 2.592111 0.378452 11 6 0 1.455244 -0.782084 -0.274441 12 1 0 2.138885 -1.479552 0.194948 13 1 0 0.662540 -1.265673 -0.816861 14 6 0 1.616382 0.534636 -0.222911 15 1 0 0.971484 1.241055 -0.713659 16 1 0 2.445006 1.005504 0.292098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4822673 3.7361445 2.2376426 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 144.4951277961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.000515 0.001154 -0.023847 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.180580067777 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0086 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 0.024187234 0.019087790 -0.048732500 2 1 0.001663069 0.000229408 0.001003827 3 1 0.003775950 -0.007549719 -0.032024098 4 6 -0.012855086 0.016981434 -0.010360907 5 1 -0.000309851 -0.000737599 0.000520668 6 6 0.012781211 0.016334789 -0.008314036 7 1 0.000301358 -0.000719469 0.000682388 8 6 -0.022879958 0.023825915 -0.051646956 9 1 -0.003119074 -0.007933236 -0.037222966 10 1 -0.001786193 0.000408806 0.000394475 11 6 -0.001622776 -0.029020538 0.049167075 12 1 -0.000216165 -0.001645971 0.000677009 13 1 0.002559543 0.003238793 0.041263176 14 6 0.003942890 -0.032929303 0.050531501 15 1 -0.006333628 0.001951008 0.044313405 16 1 -0.000088523 -0.001522107 -0.000252062 ------------------------------------------------------------------- Cartesian Forces: Max 0.051646956 RMS 0.021092974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037276274 RMS 0.009265640 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-1.69D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1338D+00 Trust test= 1.15D+00 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04981684 RMS(Int)= 0.00998463 Iteration 2 RMS(Cart)= 0.00640818 RMS(Int)= 0.00264709 Iteration 3 RMS(Cart)= 0.00003855 RMS(Int)= 0.00264680 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00264680 Iteration 1 RMS(Cart)= 0.00023812 RMS(Int)= 0.00022776 Iteration 2 RMS(Cart)= 0.00010554 RMS(Int)= 0.00025378 Iteration 3 RMS(Cart)= 0.00005692 RMS(Int)= 0.00028485 Iteration 4 RMS(Cart)= 0.00003099 RMS(Int)= 0.00030504 Iteration 5 RMS(Cart)= 0.00001693 RMS(Int)= 0.00031678 Iteration 6 RMS(Cart)= 0.00000930 RMS(Int)= 0.00032336 Iteration 7 RMS(Cart)= 0.00000514 RMS(Int)= 0.00032701 Iteration 8 RMS(Cart)= 0.00000287 RMS(Int)= 0.00032903 Iteration 9 RMS(Cart)= 0.00000161 RMS(Int)= 0.00033014 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00033075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04496 0.00166 0.00677 0.00000 0.00677 2.05173 R2 2.03308 0.01039 -0.01837 0.00000 -0.01686 2.01621 R3 2.52324 0.01960 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.03373 -0.00001 0.00000 0.00000 4.15703 R5 3.25266 0.03728 0.24762 0.00000 0.25059 3.50325 R6 3.34537 0.02804 0.17003 0.00000 0.17229 3.51766 R7 2.06810 -0.00080 -0.00081 0.00000 -0.00081 2.06729 R8 2.77468 -0.00335 0.00000 0.00000 0.00000 2.77468 R9 2.06782 -0.00078 -0.00134 0.00000 -0.00134 2.06648 R10 2.52325 0.01817 0.00000 0.00000 0.00000 2.52326 R11 2.03030 0.00771 -0.02395 0.00000 -0.02262 2.00768 R12 2.04556 0.00180 0.00792 0.00000 0.00792 2.05349 R13 4.15740 0.03545 0.00000 0.00000 0.00000 4.15740 R14 3.17222 0.03221 0.21708 0.00000 0.21947 3.39169 R15 3.28170 0.02336 0.15200 0.00000 0.15432 3.43602 R16 3.38397 0.01849 0.31600 0.00000 0.31316 3.69713 R17 2.04768 0.00123 0.00729 0.00000 0.00729 2.05497 R18 2.03219 0.01174 -0.02370 0.00000 -0.02129 2.01090 R19 2.50869 0.02058 0.00000 0.00000 0.00000 2.50869 R20 2.03157 0.00898 -0.02492 0.00000 -0.02359 2.00798 R21 2.04717 0.00136 0.00626 0.00000 0.00626 2.05342 A1 1.96441 -0.00058 -0.02033 0.00000 -0.02337 1.94104 A2 2.13364 -0.00130 -0.02781 0.00000 -0.03261 2.10103 A3 1.76161 -0.00231 -0.02349 0.00000 -0.02127 1.74033 A4 2.18139 0.00155 0.04066 0.00000 0.02655 2.20794 A5 1.41171 -0.00088 0.09103 0.00000 0.08535 1.49706 A6 1.62087 0.00633 0.09331 0.00000 0.09212 1.71299 A7 1.71509 0.00180 -0.08608 0.00000 -0.08491 1.63018 A8 2.10949 -0.00056 0.01644 0.00000 0.01660 2.12608 A9 2.17134 0.00103 -0.03101 0.00000 -0.03307 2.13827 A10 2.00208 -0.00050 0.01400 0.00000 0.01416 2.01624 A11 2.00179 -0.00006 0.01313 0.00000 0.01380 2.01558 A12 2.17228 0.00015 -0.02881 0.00000 -0.03133 2.14095 A13 2.10888 -0.00012 0.01522 0.00000 0.01575 2.12463 A14 2.17969 0.00159 0.03706 0.00000 0.02755 2.20724 A15 2.13377 -0.00086 -0.02731 0.00000 -0.03049 2.10328 A16 1.73621 0.00695 0.07586 0.00000 0.07453 1.81074 A17 1.96681 -0.00083 -0.01557 0.00000 -0.01996 1.94685 A18 1.67683 -0.00072 -0.01451 0.00000 -0.01313 1.66370 A19 1.75130 0.00641 -0.07572 0.00000 -0.07543 1.67587 A20 1.52619 0.00098 -0.00169 0.00000 -0.00244 1.52375 A21 1.37065 0.00312 0.12242 0.00000 0.12086 1.49152 A22 1.82958 -0.00363 -0.03704 0.00000 -0.03621 1.79338 A23 1.97589 0.00120 0.00675 0.00000 0.00230 1.97819 A24 2.14722 0.00101 -0.01628 0.00000 -0.01754 2.12967 A25 2.15925 -0.00222 0.00788 0.00000 0.00854 2.16779 A26 1.76655 -0.00417 -0.13252 0.00000 -0.12725 1.63930 A27 1.82829 0.00017 -0.00652 0.00000 -0.00624 1.82205 A28 1.58572 0.00036 -0.01885 0.00000 -0.01983 1.56589 A29 2.16664 -0.00056 0.02257 0.00000 0.02152 2.18816 A30 2.14410 0.00090 -0.02242 0.00000 -0.02306 2.12104 A31 1.97169 -0.00029 -0.00165 0.00000 -0.00461 1.96709 A32 1.81318 0.00071 -0.11832 0.00000 -0.11367 1.69951 D1 1.82089 -0.00255 0.02461 0.00000 0.02271 1.84361 D2 -1.41211 -0.00665 -0.15829 0.00000 -0.16171 -1.57383 D3 0.10826 0.00026 0.01131 0.00000 0.01113 0.11939 D4 -0.03476 -0.00183 -0.07146 0.00000 -0.07038 -0.10514 D5 3.13363 -0.00064 -0.01656 0.00000 -0.01636 3.11727 D6 -3.07650 0.00260 0.12830 0.00000 0.12850 -2.94800 D7 0.09188 0.00379 0.18321 0.00000 0.18253 0.27441 D8 1.79508 -0.00067 -0.04271 0.00000 -0.04406 1.75102 D9 -1.31972 0.00052 0.01220 0.00000 0.00997 -1.30976 D10 -2.12445 -0.00021 -0.02176 0.00000 -0.01978 -2.14423 D11 -0.18043 -0.00071 -0.02693 0.00000 -0.02959 -0.21002 D12 2.00098 -0.00011 -0.01318 0.00000 -0.00663 1.99435 D13 -2.17013 -0.00185 -0.01953 0.00000 -0.02310 -2.19323 D14 -0.17513 -0.00129 -0.03108 0.00000 -0.03398 -0.20912 D15 1.95685 -0.00274 0.00286 0.00000 -0.00053 1.95632 D16 3.11502 -0.00123 -0.05400 0.00000 -0.05254 3.06248 D17 -0.00342 0.00003 -0.00919 0.00000 -0.00851 -0.01193 D18 -0.00126 -0.00010 -0.00212 0.00000 -0.00176 -0.00302 D19 -3.11970 0.00116 0.04269 0.00000 0.04227 -3.07743 D20 -0.08069 -0.00110 -0.16130 0.00000 -0.16040 -0.24110 D21 -3.13434 0.00034 0.01519 0.00000 0.01498 -3.11936 D22 1.34367 -0.00329 -0.01134 0.00000 -0.00851 1.33516 D23 3.08540 0.00023 -0.11389 0.00000 -0.11358 2.97181 D24 0.03175 0.00168 0.06260 0.00000 0.06179 0.09355 D25 -1.77343 -0.00196 0.03607 0.00000 0.03830 -1.73512 D26 1.44488 0.00351 0.13314 0.00000 0.13508 1.57995 D27 -1.77731 0.00217 -0.02860 0.00000 -0.02783 -1.80514 D28 -1.86442 0.00163 -0.00100 0.00000 -0.00295 -1.86737 D29 2.25127 0.00104 0.01324 0.00000 0.01413 2.26540 D30 -1.84317 0.00370 -0.00709 0.00000 -0.00461 -1.84778 D31 2.26891 0.00259 0.02427 0.00000 0.02692 2.29584 D32 0.11010 -0.00002 0.00877 0.00000 0.00974 0.11983 D33 1.54397 0.00220 0.06204 0.00000 0.06089 1.60486 D34 -1.64021 0.00217 -0.02313 0.00000 -0.02617 -1.66638 D35 -0.07090 -0.00160 0.00630 0.00000 0.00718 -0.06372 D36 -1.49690 0.00074 -0.12063 0.00000 -0.12078 -1.61768 D37 1.68942 -0.00068 -0.03117 0.00000 -0.03024 1.65918 D38 -1.75903 -0.00068 0.04004 0.00000 0.03974 -1.71929 D39 3.09815 0.00167 -0.08688 0.00000 -0.08822 3.00993 D40 0.00129 0.00024 0.00258 0.00000 0.00232 0.00361 D41 1.42925 -0.00063 0.13341 0.00000 0.13352 1.56276 D42 0.00324 0.00171 0.00649 0.00000 0.00556 0.00880 D43 -3.09362 0.00029 0.09594 0.00000 0.09610 -2.99752 D44 1.52397 -0.00135 0.05233 0.00000 0.05449 1.57846 D45 -1.65843 -0.00003 -0.02929 0.00000 -0.02964 -1.68807 Item Value Threshold Converged? Maximum Force 0.019267 0.000450 NO RMS Force 0.004984 0.000300 NO Maximum Displacement 0.297740 0.001800 NO RMS Displacement 0.053287 0.001200 NO Predicted change in Energy=-2.382798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601481 -0.357219 -0.171704 2 1 0 2.686196 -0.320098 -0.200403 3 1 0 1.245476 -1.353402 -0.310372 4 6 0 0.884427 0.764310 -0.275998 5 1 0 1.356488 1.751004 -0.294726 6 6 0 -0.583867 0.765436 -0.272968 7 1 0 -1.053651 1.752821 -0.286769 8 6 0 -1.305253 -0.354255 -0.179244 9 1 0 -0.948644 -1.347361 -0.302930 10 1 0 -2.390963 -0.314468 -0.201093 11 6 0 0.792806 -1.559644 1.483397 12 1 0 1.410886 -2.454357 1.483429 13 1 0 1.346809 -0.664476 1.638670 14 6 0 -0.532844 -1.619885 1.446045 15 1 0 -1.189599 -0.792044 1.557503 16 1 0 -1.057820 -2.570841 1.417135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085729 0.000000 3 H 1.066935 1.776369 0.000000 4 C 1.335242 2.104287 2.148544 0.000000 5 H 2.125973 2.463023 3.106430 1.093964 0.000000 6 C 2.458934 3.446297 2.799530 1.468297 2.176418 7 H 3.393410 4.276787 3.864604 2.175641 2.410152 8 C 2.906746 3.991652 2.742574 2.460741 3.395632 9 H 2.738748 3.778603 2.194141 2.796431 3.861809 10 H 3.992781 5.077162 3.783519 3.449283 4.279992 11 C 2.199804 2.820741 1.861465 2.916269 3.799980 12 H 2.678391 3.002794 2.111204 3.705746 4.566164 13 H 1.853838 2.301031 2.069699 2.433347 3.093971 14 C 2.960875 3.842194 2.513650 3.264732 4.238249 15 H 3.312001 4.281910 3.119883 3.175774 4.047271 16 H 3.807416 4.658319 3.125958 4.214529 5.238101 6 7 8 9 10 6 C 0.000000 7 H 1.093534 0.000000 8 C 1.335249 2.124767 0.000000 9 H 2.144265 3.102002 1.062416 0.000000 10 H 2.106408 2.463621 1.086658 1.776942 0.000000 11 C 3.222738 4.185131 2.935846 2.503733 3.811083 12 H 4.175049 5.187282 3.814751 3.159731 4.676622 13 H 3.070263 3.913164 3.230245 3.083059 4.180691 14 C 2.940640 3.827406 2.200000 1.818261 2.805313 15 H 2.478564 3.145816 1.794805 1.956437 2.182662 16 H 3.769858 4.647297 2.742791 2.113634 3.080122 11 12 13 14 15 11 C 0.000000 12 H 1.087444 0.000000 13 H 1.064122 1.797743 0.000000 14 C 1.327544 2.115615 2.117312 0.000000 15 H 2.127118 3.087279 2.540911 1.062578 0.000000 16 H 2.109912 2.472342 3.076614 1.086625 1.789187 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 -0.437932 -1.439841 0.396826 2 1 0 -0.528137 -2.521768 0.407140 3 1 0 0.309781 -1.108226 1.081886 4 6 0 -1.385034 -0.688628 -0.170226 5 1 0 -2.220300 -1.131861 -0.720346 6 6 0 -1.325509 0.778392 -0.184554 7 1 0 -2.120848 1.276099 -0.746284 8 6 0 -0.328490 1.464789 0.379098 9 1 0 0.396852 1.084028 1.055581 10 1 0 -0.330155 2.551364 0.365718 11 6 0 1.529482 -0.714292 -0.268002 12 1 0 2.235297 -1.357148 0.252665 13 1 0 0.865894 -1.247082 -0.906861 14 6 0 1.610150 0.609651 -0.212862 15 1 0 1.024698 1.285996 -0.786338 16 1 0 2.390912 1.108161 0.355162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6015478 3.5918731 2.2116208 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 143.9361132615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 0.001053 0.003087 -0.025291 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.155149380544 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029429657 0.018358947 -0.048581204 2 1 0.001584293 -0.000730008 0.004998845 3 1 -0.001404807 -0.008354080 -0.019976882 4 6 -0.016472191 0.012709765 -0.001419398 5 1 -0.000479846 -0.001749519 0.000857968 6 6 0.016151197 0.012908953 -0.001675339 7 1 0.000392361 -0.001515395 0.000889289 8 6 -0.029444757 0.023737254 -0.050070251 9 1 0.002031257 -0.010378509 -0.025248277 10 1 -0.001272204 -0.000529223 0.004007806 11 6 0.002931422 -0.026876762 0.041544781 12 1 0.000065791 0.000421740 -0.001826849 13 1 0.005336970 0.007827656 0.025869306 14 6 -0.000365630 -0.032853168 0.043360994 15 1 -0.007685834 0.007214052 0.030024166 16 1 -0.000797679 -0.000191703 -0.002754953 ------------------------------------------------------------------- Cartesian Forces: Max 0.050070251 RMS 0.018730138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028644588 RMS 0.007509360 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.904 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.51538. Iteration 1 RMS(Cart)= 0.06178734 RMS(Int)= 0.03221476 Iteration 2 RMS(Cart)= 0.02133816 RMS(Int)= 0.00648358 Iteration 3 RMS(Cart)= 0.00028194 RMS(Int)= 0.00647526 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00647526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00647526 Iteration 1 RMS(Cart)= 0.00044141 RMS(Int)= 0.00031814 Iteration 2 RMS(Cart)= 0.00014995 RMS(Int)= 0.00035234 Iteration 3 RMS(Cart)= 0.00008259 RMS(Int)= 0.00039418 Iteration 4 RMS(Cart)= 0.00004765 RMS(Int)= 0.00042303 Iteration 5 RMS(Cart)= 0.00002769 RMS(Int)= 0.00044089 Iteration 6 RMS(Cart)= 0.00001621 RMS(Int)= 0.00045157 Iteration 7 RMS(Cart)= 0.00000955 RMS(Int)= 0.00045787 Iteration 8 RMS(Cart)= 0.00000566 RMS(Int)= 0.00046157 Iteration 9 RMS(Cart)= 0.00000337 RMS(Int)= 0.00046374 Iteration 10 RMS(Cart)= 0.00000201 RMS(Int)= 0.00046502 Iteration 11 RMS(Cart)= 0.00000121 RMS(Int)= 0.00046577 Iteration 12 RMS(Cart)= 0.00000073 RMS(Int)= 0.00046621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05173 0.00143 0.01026 0.00000 0.01026 2.06199 R2 2.01621 0.01182 -0.02555 0.00000 -0.02353 1.99269 R3 2.52324 0.01745 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.02646 0.00000 0.00000 0.00000 4.15703 R5 3.50325 0.02458 0.37974 0.00000 0.38231 3.88556 R6 3.51766 0.02108 0.26109 0.00000 0.26637 3.78403 R7 2.06729 -0.00180 -0.00123 0.00000 -0.00123 2.06606 R8 2.77468 -0.00283 0.00000 0.00000 0.00000 2.77468 R9 2.06648 -0.00155 -0.00203 0.00000 -0.00203 2.06445 R10 2.52326 0.01642 0.00000 0.00000 0.00000 2.52326 R11 2.00768 0.01118 -0.03428 0.00000 -0.03142 1.97626 R12 2.05349 0.00117 0.01200 0.00000 0.01200 2.06549 R13 4.15740 0.02864 0.00000 0.00000 0.00000 4.15740 R14 3.39169 0.02083 0.33258 0.00000 0.33569 3.72738 R15 3.43602 0.01742 0.23385 0.00000 0.23895 3.67497 R16 3.69713 0.01500 0.47455 0.00000 0.46627 4.16341 R17 2.05497 -0.00031 0.01105 0.00000 0.01105 2.06602 R18 2.01090 0.01390 -0.03226 0.00000 -0.02916 1.98174 R19 2.50869 0.02391 0.00000 0.00000 0.00000 2.50869 R20 2.00798 0.01197 -0.03575 0.00000 -0.03325 1.97473 R21 2.05342 0.00063 0.00948 0.00000 0.00948 2.06291 A1 1.94104 0.00075 -0.03541 0.00000 -0.04290 1.89814 A2 2.10103 0.00232 -0.04942 0.00000 -0.06066 2.04038 A3 1.74033 -0.00271 -0.03224 0.00000 -0.02586 1.71448 A4 2.20794 -0.00251 0.04024 0.00000 0.00455 2.21250 A5 1.49706 -0.00030 0.12934 0.00000 0.11774 1.61480 A6 1.71299 0.00041 0.13959 0.00000 0.13729 1.85028 A7 1.63018 0.00099 -0.12868 0.00000 -0.12633 1.50385 A8 2.12608 -0.00270 0.02515 0.00000 0.02557 2.15166 A9 2.13827 0.00463 -0.05012 0.00000 -0.05571 2.08256 A10 2.01624 -0.00196 0.02146 0.00000 0.02225 2.03849 A11 2.01558 -0.00133 0.02090 0.00000 0.02230 2.03789 A12 2.14095 0.00329 -0.04747 0.00000 -0.05294 2.08802 A13 2.12463 -0.00201 0.02386 0.00000 0.02467 2.14930 A14 2.20724 -0.00207 0.04175 0.00000 0.01799 2.22523 A15 2.10328 0.00224 -0.04620 0.00000 -0.05390 2.04938 A16 1.81074 0.00127 0.11294 0.00000 0.11027 1.92101 A17 1.94685 0.00068 -0.03025 0.00000 -0.04089 1.90596 A18 1.66370 -0.00124 -0.01990 0.00000 -0.01621 1.64749 A19 1.67587 0.00424 -0.11431 0.00000 -0.11381 1.56205 A20 1.52375 -0.00034 -0.00369 0.00000 -0.00606 1.51769 A21 1.49152 0.00089 0.18315 0.00000 0.17969 1.67121 A22 1.79338 -0.00161 -0.05487 0.00000 -0.05220 1.74118 A23 1.97819 0.00048 0.00349 0.00000 -0.00625 1.97194 A24 2.12967 0.00123 -0.02659 0.00000 -0.02937 2.10030 A25 2.16779 -0.00155 0.01294 0.00000 0.01197 2.17976 A26 1.63930 -0.00154 -0.19283 0.00000 -0.18199 1.45731 A27 1.82205 0.00061 -0.00946 0.00000 -0.00912 1.81292 A28 1.56589 -0.00064 -0.03004 0.00000 -0.03245 1.53345 A29 2.18816 -0.00164 0.03262 0.00000 0.02882 2.21698 A30 2.12104 0.00183 -0.03494 0.00000 -0.03645 2.08460 A31 1.96709 0.00009 -0.00698 0.00000 -0.01407 1.95302 A32 1.69951 0.00205 -0.17225 0.00000 -0.16329 1.53622 D1 1.84361 -0.00306 0.03442 0.00000 0.02911 1.87271 D2 -1.57383 -0.00029 -0.24506 0.00000 -0.24935 -1.82317 D3 0.11939 -0.00003 0.01687 0.00000 0.01543 0.13482 D4 -0.10514 0.00144 -0.10666 0.00000 -0.10255 -0.20770 D5 3.11727 0.00201 -0.02479 0.00000 -0.02324 3.09403 D6 -2.94800 -0.00124 0.19473 0.00000 0.19175 -2.75625 D7 0.27441 -0.00068 0.27660 0.00000 0.27107 0.54549 D8 1.75102 -0.00079 -0.06677 0.00000 -0.06990 1.68111 D9 -1.30976 -0.00023 0.01510 0.00000 0.00942 -1.30034 D10 -2.14423 -0.00046 -0.02997 0.00000 -0.02521 -2.16944 D11 -0.21002 0.00029 -0.04484 0.00000 -0.05066 -0.26069 D12 1.99435 -0.00227 -0.01005 0.00000 0.00501 1.99936 D13 -2.19323 -0.00039 -0.03501 0.00000 -0.04346 -2.23669 D14 -0.20912 0.00006 -0.05150 0.00000 -0.05870 -0.26782 D15 1.95632 -0.00143 -0.00080 0.00000 -0.00897 1.94735 D16 3.06248 -0.00069 -0.07962 0.00000 -0.07614 2.98634 D17 -0.01193 0.00023 -0.01289 0.00000 -0.01215 -0.02408 D18 -0.00302 -0.00010 -0.00267 0.00000 -0.00233 -0.00535 D19 -3.07743 0.00082 0.06406 0.00000 0.06166 -3.01577 D20 -0.24110 0.00228 -0.24307 0.00000 -0.23982 -0.48092 D21 -3.11936 -0.00207 0.02269 0.00000 0.02230 -3.09706 D22 1.33516 -0.00232 -0.01290 0.00000 -0.00508 1.33008 D23 2.97181 0.00321 -0.17212 0.00000 -0.17119 2.80062 D24 0.09355 -0.00114 0.09364 0.00000 0.09093 0.18447 D25 -1.73512 -0.00139 0.05805 0.00000 0.06355 -1.67157 D26 1.57995 -0.00157 0.20469 0.00000 0.20882 1.78877 D27 -1.80514 0.00270 -0.04217 0.00000 -0.03864 -1.84379 D28 -1.86737 0.00303 -0.00447 0.00000 -0.00946 -1.87682 D29 2.26540 0.00074 0.02141 0.00000 0.02356 2.28895 D30 -1.84778 0.00265 -0.00699 0.00000 -0.00082 -1.84860 D31 2.29584 0.00084 0.04080 0.00000 0.04737 2.34321 D32 0.11983 -0.00019 0.01475 0.00000 0.01688 0.13671 D33 1.60486 -0.00023 0.09227 0.00000 0.08743 1.69229 D34 -1.66638 0.00126 -0.03965 0.00000 -0.04945 -1.71583 D35 -0.06372 -0.00133 0.01088 0.00000 0.01322 -0.05050 D36 -1.61768 0.00166 -0.18303 0.00000 -0.18456 -1.80224 D37 1.65918 -0.00107 -0.04582 0.00000 -0.04353 1.61565 D38 -1.71929 -0.00022 0.06022 0.00000 0.05969 -1.65960 D39 3.00993 0.00277 -0.13368 0.00000 -0.13808 2.87185 D40 0.00361 0.00004 0.00352 0.00000 0.00295 0.00656 D41 1.56276 -0.00175 0.20233 0.00000 0.20401 1.76677 D42 0.00880 0.00124 0.00842 0.00000 0.00623 0.01503 D43 -2.99752 -0.00149 0.14562 0.00000 0.14727 -2.85026 D44 1.57846 -0.00101 0.08257 0.00000 0.09056 1.66902 D45 -1.68807 0.00165 -0.04491 0.00000 -0.04344 -1.73151 Item Value Threshold Converged? Maximum Force 0.015224 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.429939 0.001800 NO RMS Displacement 0.079556 0.001200 NO Predicted change in Energy=-7.446177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534178 -0.347996 -0.142413 2 1 0 2.623255 -0.313776 -0.200435 3 1 0 1.210481 -1.314630 -0.412185 4 6 0 0.881912 0.799139 -0.346131 5 1 0 1.376784 1.773590 -0.375771 6 6 0 -0.586370 0.802286 -0.340153 7 1 0 -1.076289 1.778517 -0.360552 8 6 0 -1.248331 -0.343131 -0.159276 9 1 0 -0.926758 -1.308931 -0.399068 10 1 0 -2.339804 -0.306174 -0.203920 11 6 0 0.801682 -1.573883 1.530846 12 1 0 1.390660 -2.493104 1.472306 13 1 0 1.358885 -0.751187 1.866184 14 6 0 -0.523905 -1.622301 1.477470 15 1 0 -1.192421 -0.864059 1.742313 16 1 0 -1.022031 -2.588841 1.380758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091158 0.000000 3 H 1.054485 1.744269 0.000000 4 C 1.335242 2.071734 2.140173 0.000000 5 H 2.140177 2.437526 3.092909 1.093313 0.000000 6 C 2.420531 3.401001 2.777624 1.468297 2.190587 7 H 3.374045 4.253229 3.847018 2.189507 2.453125 8 C 2.782564 3.871916 2.655848 2.424383 3.379143 9 H 2.654332 3.692206 2.137287 2.778138 3.848219 10 H 3.874695 4.963066 3.696604 3.409016 4.262390 11 C 2.199805 2.811286 2.002423 3.026667 3.895062 12 H 2.688755 3.011117 2.229927 3.795313 4.649760 13 H 2.056150 2.461884 2.351693 2.743238 3.376564 14 C 2.912658 3.798976 2.583322 3.341439 4.310359 15 H 3.354527 4.316997 3.258652 3.380929 4.247857 16 H 3.725002 4.578668 3.134066 4.252711 5.279253 6 7 8 9 10 6 C 0.000000 7 H 1.092458 0.000000 8 C 1.335249 2.138108 0.000000 9 H 2.139293 3.091308 1.045791 0.000000 10 H 2.078887 2.442732 1.093010 1.743646 0.000000 11 C 3.327687 4.282844 2.928108 2.604280 3.805973 12 H 4.248912 5.262315 3.774748 3.205423 4.637754 13 H 3.326442 4.157864 3.326646 3.265978 4.261885 14 C 3.030887 3.904999 2.200002 1.944708 2.802990 15 H 2.735081 3.379162 1.972443 2.203179 2.327132 16 H 3.827673 4.702013 2.732422 2.194317 3.075435 11 12 13 14 15 11 C 0.000000 12 H 1.093293 0.000000 13 H 1.048692 1.786176 0.000000 14 C 1.327544 2.103303 2.110648 0.000000 15 H 2.127208 3.065779 2.556804 1.044981 0.000000 16 H 2.092509 2.416325 3.046535 1.091643 1.770488 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 -0.377308 -1.386135 0.367131 2 1 0 -0.443927 -2.474591 0.405224 3 1 0 0.240416 -1.056459 1.155591 4 6 0 -1.417724 -0.735149 -0.158818 5 1 0 -2.220610 -1.232648 -0.709454 6 6 0 -1.410505 0.732956 -0.181438 7 1 0 -2.205172 1.220072 -0.751252 8 6 0 -0.379520 1.396360 0.347576 9 1 0 0.252652 1.080471 1.118453 10 1 0 -0.431185 2.488146 0.349610 11 6 0 1.606651 -0.668722 -0.256060 12 1 0 2.308110 -1.254178 0.344345 13 1 0 1.142638 -1.232183 -1.009027 14 6 0 1.619394 0.657523 -0.198750 15 1 0 1.170404 1.320689 -0.870021 16 1 0 2.340753 1.159672 0.448685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8158142 3.3942654 2.1804590 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 143.3198564262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.001624 0.006195 -0.017622 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143470522142 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0068 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 0.043088038 0.015734749 -0.051246648 2 1 0.002540427 -0.002818974 0.011156564 3 1 -0.008250473 -0.013417944 -0.007067591 4 6 -0.025437171 0.014251925 0.008376850 5 1 -0.000859200 -0.002923669 0.001205889 6 6 0.024153355 0.013567518 0.005694696 7 1 0.000643303 -0.002515520 0.001062609 8 6 -0.043801754 0.022608250 -0.049890590 9 1 0.009326664 -0.017001553 -0.012661584 10 1 -0.001414527 -0.002215289 0.009576634 11 6 0.008822030 -0.026461134 0.031803922 12 1 0.000985701 0.003676966 -0.005331052 13 1 0.009514754 0.014922974 0.013086199 14 6 -0.006258130 -0.034663654 0.033202984 15 1 -0.010910736 0.015274275 0.017496818 16 1 -0.002142281 0.001981082 -0.006465699 ------------------------------------------------------------------- Cartesian Forces: Max 0.051246648 RMS 0.019272605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032109998 RMS 0.007589916 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01720 0.01969 0.02101 0.02555 0.02628 Eigenvalues --- 0.03193 0.04070 0.04262 0.04872 0.04983 Eigenvalues --- 0.05165 0.05731 0.07138 0.08032 0.08211 Eigenvalues --- 0.08682 0.08747 0.09871 0.10630 0.11728 Eigenvalues --- 0.11974 0.12687 0.14110 0.15763 0.15882 Eigenvalues --- 0.17997 0.30506 0.31131 0.32222 0.33530 Eigenvalues --- 0.34286 0.34307 0.35777 0.35798 0.35934 Eigenvalues --- 0.359521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45791343D-02 EMin= 1.72003080D-02 Quartic linear search produced a step of -0.08121. Iteration 1 RMS(Cart)= 0.04161929 RMS(Int)= 0.00152565 Iteration 2 RMS(Cart)= 0.00147824 RMS(Int)= 0.00080942 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00080942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080942 Iteration 1 RMS(Cart)= 0.00004622 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00003997 Iteration 3 RMS(Cart)= 0.00000965 RMS(Int)= 0.00004481 Iteration 4 RMS(Cart)= 0.00000519 RMS(Int)= 0.00004794 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00004976 Iteration 6 RMS(Cart)= 0.00000155 RMS(Int)= 0.00005077 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00005133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06199 0.00185 -0.00083 0.00634 0.00551 2.06750 R2 1.99269 0.01545 0.00191 0.02386 0.02602 2.01871 R3 2.52324 0.02102 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01831 0.00000 0.00000 0.00001 4.15704 R5 3.88556 0.01201 -0.03105 0.09332 0.06289 3.94845 R6 3.78403 0.01343 -0.02163 0.08233 0.06033 3.84436 R7 2.06606 -0.00303 0.00010 -0.00809 -0.00799 2.05807 R8 2.77468 -0.00159 0.00000 0.00000 0.00000 2.77468 R9 2.06445 -0.00256 0.00017 -0.00700 -0.00683 2.05761 R10 2.52326 0.01941 0.00000 0.00000 0.00000 2.52325 R11 1.97626 0.01722 0.00255 0.02897 0.03180 2.00806 R12 2.06549 0.00095 -0.00097 0.00446 0.00349 2.06898 R13 4.15740 0.02086 0.00000 0.00000 -0.00001 4.15739 R14 3.72738 0.00866 -0.02726 0.08350 0.05701 3.78438 R15 3.67497 0.01045 -0.01940 0.07794 0.05838 3.73335 R16 4.16341 0.01214 -0.03786 0.16987 0.13219 4.29559 R17 2.06602 -0.00228 -0.00090 -0.00356 -0.00446 2.06157 R18 1.98174 0.01845 0.00237 0.03075 0.03280 2.01454 R19 2.50869 0.03211 0.00000 0.00000 0.00000 2.50869 R20 1.97473 0.01784 0.00270 0.03097 0.03329 2.00802 R21 2.06291 -0.00020 -0.00077 0.00126 0.00049 2.06340 A1 1.89814 0.00130 0.00348 0.02186 0.02417 1.92231 A2 2.04038 0.00801 0.00493 0.04865 0.05055 2.09093 A3 1.71448 -0.00458 0.00210 -0.06182 -0.05919 1.65529 A4 2.21250 -0.00385 -0.00037 -0.01905 -0.01952 2.19298 A5 1.61480 0.00082 -0.00956 0.04617 0.03616 1.65096 A6 1.85028 -0.00632 -0.01115 -0.07760 -0.08820 1.76208 A7 1.50385 0.00003 0.01026 -0.04547 -0.03460 1.46926 A8 2.15166 -0.00496 -0.00208 -0.01800 -0.02047 2.13119 A9 2.08256 0.00859 0.00452 0.02793 0.03351 2.11607 A10 2.03849 -0.00360 -0.00181 -0.01090 -0.01313 2.02536 A11 2.03789 -0.00292 -0.00181 -0.01102 -0.01313 2.02476 A12 2.08802 0.00714 0.00430 0.02747 0.03252 2.12053 A13 2.14930 -0.00427 -0.00200 -0.01803 -0.02033 2.12897 A14 2.22523 -0.00392 -0.00146 -0.02189 -0.02342 2.20182 A15 2.04938 0.00691 0.00438 0.03809 0.04028 2.08966 A16 1.92101 -0.00481 -0.00895 -0.07138 -0.08002 1.84100 A17 1.90596 0.00177 0.00332 0.02201 0.02474 1.93070 A18 1.64749 -0.00313 0.00132 -0.05109 -0.04968 1.59780 A19 1.56205 0.00207 0.00924 -0.04701 -0.03705 1.52501 A20 1.51769 -0.00266 0.00049 -0.04948 -0.04871 1.46898 A21 1.67121 -0.00128 -0.01459 0.05081 0.03588 1.70709 A22 1.74118 0.00097 0.00424 0.00565 0.00957 1.75075 A23 1.97194 0.00000 0.00051 -0.00949 -0.00817 1.96377 A24 2.10030 0.00239 0.00238 -0.00095 0.00144 2.10174 A25 2.17976 -0.00160 -0.00097 0.00713 0.00604 2.18579 A26 1.45731 0.00049 0.01478 -0.05086 -0.03590 1.42141 A27 1.81292 0.00201 0.00074 0.00751 0.00861 1.82154 A28 1.53345 -0.00269 0.00263 -0.05289 -0.05012 1.48333 A29 2.21698 -0.00325 -0.00234 -0.00458 -0.00682 2.21016 A30 2.08460 0.00365 0.00296 0.00618 0.00913 2.09372 A31 1.95302 0.00055 0.00114 -0.00426 -0.00252 1.95050 A32 1.53622 0.00301 0.01326 -0.04930 -0.03587 1.50035 D1 1.87271 -0.00406 -0.00236 -0.04885 -0.04993 1.82279 D2 -1.82317 0.00926 0.02025 0.06754 0.08777 -1.73541 D3 0.13482 0.00038 -0.00125 -0.00173 -0.00276 0.13206 D4 -0.20770 0.00572 0.00833 0.06423 0.07383 -0.13386 D5 3.09403 0.00577 0.00189 0.07240 0.07558 -3.11357 D6 -2.75625 -0.00634 -0.01557 -0.05086 -0.06605 -2.82230 D7 0.54549 -0.00629 -0.02201 -0.04270 -0.06431 0.48118 D8 1.68111 -0.00007 0.00568 -0.03688 -0.03264 1.64848 D9 -1.30034 -0.00002 -0.00076 -0.02872 -0.03089 -1.33123 D10 -2.16944 -0.00021 0.00205 -0.02295 -0.01821 -2.18766 D11 -0.26069 0.00080 0.00411 0.00101 0.00511 -0.25558 D12 1.99936 -0.00488 -0.00041 -0.02352 -0.02669 1.97267 D13 -2.23669 0.00120 0.00353 0.01494 0.01933 -2.21736 D14 -0.26782 0.00098 0.00477 0.00032 0.00514 -0.26268 D15 1.94735 -0.00082 0.00073 0.02401 0.02552 1.97287 D16 2.98634 -0.00034 0.00618 -0.00837 -0.00222 2.98412 D17 -0.02408 0.00047 0.00099 0.00597 0.00706 -0.01702 D18 -0.00535 -0.00008 0.00019 0.00022 0.00042 -0.00493 D19 -3.01577 0.00073 -0.00501 0.01455 0.00971 -3.00606 D20 -0.48092 0.00666 0.01947 0.03066 0.04991 -0.43100 D21 -3.09706 -0.00559 -0.00181 -0.06891 -0.07166 3.11447 D22 1.33008 -0.00225 0.00041 0.02070 0.02199 1.35207 D23 2.80062 0.00734 0.01390 0.04509 0.05885 2.85947 D24 0.18447 -0.00491 -0.00738 -0.05448 -0.06272 0.12175 D25 -1.67157 -0.00157 -0.00516 0.03513 0.03093 -1.64065 D26 1.78877 -0.00943 -0.01696 -0.05879 -0.07618 1.71259 D27 -1.84379 0.00344 0.00314 0.03949 0.04156 -1.80223 D28 -1.87682 0.00480 0.00077 0.02109 0.02411 -1.85271 D29 2.28895 0.00013 -0.00191 0.02534 0.02126 2.31021 D30 -1.84860 0.00223 0.00007 -0.01200 -0.01243 -1.86103 D31 2.34321 -0.00103 -0.00385 -0.00522 -0.00976 2.33345 D32 0.13671 0.00014 -0.00137 -0.00144 -0.00275 0.13396 D33 1.69229 -0.00330 -0.00710 -0.03481 -0.04176 1.65053 D34 -1.71583 0.00039 0.00402 -0.04910 -0.04469 -1.76052 D35 -0.05050 -0.00135 -0.00107 -0.00382 -0.00507 -0.05558 D36 -1.80224 0.00237 0.01499 -0.07338 -0.05806 -1.86031 D37 1.61565 -0.00226 0.00353 -0.06031 -0.05686 1.55879 D38 -1.65960 0.00073 -0.00485 0.05115 0.04620 -1.61339 D39 2.87185 0.00445 0.01121 -0.01841 -0.00679 2.86506 D40 0.00656 -0.00017 -0.00024 -0.00534 -0.00558 0.00098 D41 1.76677 -0.00281 -0.01657 0.06749 0.05061 1.81739 D42 0.01503 0.00091 -0.00051 -0.00207 -0.00238 0.01266 D43 -2.85026 -0.00371 -0.01196 0.01100 -0.00117 -2.85143 D44 1.66902 -0.00105 -0.00735 0.04901 0.04101 1.71003 D45 -1.73151 0.00375 0.00353 0.03818 0.04153 -1.68998 Item Value Threshold Converged? Maximum Force 0.015635 0.000450 NO RMS Force 0.004777 0.000300 NO Maximum Displacement 0.124398 0.001800 NO RMS Displacement 0.042271 0.001200 NO Predicted change in Energy=-8.739861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572479 -0.368870 -0.183823 2 1 0 2.666011 -0.340744 -0.164074 3 1 0 1.234541 -1.343861 -0.460148 4 6 0 0.882038 0.764581 -0.330291 5 1 0 1.362438 1.741772 -0.309942 6 6 0 -0.586250 0.767817 -0.326163 7 1 0 -1.061507 1.747067 -0.298306 8 6 0 -1.285995 -0.361852 -0.195419 9 1 0 -0.951723 -1.338910 -0.445984 10 1 0 -2.379883 -0.323124 -0.170525 11 6 0 0.800595 -1.528370 1.518797 12 1 0 1.395614 -2.440180 1.450271 13 1 0 1.367410 -0.696416 1.869559 14 6 0 -0.524730 -1.585098 1.467149 15 1 0 -1.203730 -0.819179 1.752536 16 1 0 -1.025379 -2.549113 1.356335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094072 0.000000 3 H 1.068253 1.772853 0.000000 4 C 1.335242 2.105216 2.141646 0.000000 5 H 2.124814 2.461190 3.091933 1.089082 0.000000 6 C 2.443855 3.439823 2.791490 1.468297 2.178586 7 H 3.380558 4.274502 3.853812 2.177996 2.423979 8 C 2.858506 3.952186 2.718000 2.446918 3.384161 9 H 2.716855 3.763484 2.186316 2.792981 3.855445 10 H 3.952649 5.045929 3.766941 3.442202 4.276471 11 C 2.199809 2.778900 2.034348 2.946759 3.788639 12 H 2.644215 2.937286 2.208520 3.701980 4.537420 13 H 2.089430 2.438961 2.421647 2.685040 3.270323 14 C 2.933121 3.793433 2.620630 3.275787 4.217525 15 H 3.414615 4.344789 3.334130 3.346176 4.171032 16 H 3.724837 4.562335 3.139981 4.178938 5.185542 6 7 8 9 10 6 C 0.000000 7 H 1.088842 0.000000 8 C 1.335248 2.123327 0.000000 9 H 2.141548 3.091459 1.062621 0.000000 10 H 2.105111 2.457668 1.094857 1.774074 0.000000 11 C 3.255717 4.183034 2.941625 2.639485 3.797613 12 H 4.168302 5.160233 3.770778 3.212253 4.622043 13 H 3.283589 4.070612 3.378849 3.339599 4.282930 14 C 2.959047 3.808974 2.199997 1.975604 2.777795 15 H 2.687160 3.288130 2.002609 2.273130 2.308153 16 H 3.745085 4.603945 2.694434 2.172182 3.020101 11 12 13 14 15 11 C 0.000000 12 H 1.090935 0.000000 13 H 1.066049 1.793686 0.000000 14 C 1.327544 2.102182 2.128822 0.000000 15 H 2.138903 3.078245 2.576727 1.062600 0.000000 16 H 2.098211 2.425262 3.069417 1.091904 1.783664 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 -0.392946 -1.422680 0.400984 2 1 0 -0.412984 -2.516356 0.379380 3 1 0 0.221837 -1.081879 1.205386 4 6 0 -1.379940 -0.729434 -0.171837 5 1 0 -2.151883 -1.209274 -0.771804 6 6 0 -1.367306 0.738670 -0.191984 7 1 0 -2.128084 1.214305 -0.808883 8 6 0 -0.380748 1.435698 0.377001 9 1 0 0.245371 1.104006 1.168909 10 1 0 -0.387184 2.529189 0.322701 11 6 0 1.564755 -0.674489 -0.267427 12 1 0 2.246167 -1.269277 0.342526 13 1 0 1.106997 -1.245254 -1.042763 14 6 0 1.590422 0.651361 -0.205485 15 1 0 1.156804 1.327116 -0.901509 16 1 0 2.297538 1.152663 0.458546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6235955 3.5193831 2.2136644 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 143.2889194913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000195 0.001485 0.002244 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.131247720590 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.034060636 0.006710243 -0.041619019 2 1 -0.002496175 -0.001024901 0.006640501 3 1 -0.004376911 -0.007365682 -0.006653885 4 6 -0.022735097 0.011981235 0.005415246 5 1 0.000102149 0.000194483 0.000660560 6 6 0.022250642 0.011826401 0.003643943 7 1 -0.000142311 0.000359230 0.000446536 8 6 -0.034341993 0.012115264 -0.041385486 9 1 0.004846340 -0.009634508 -0.011333363 10 1 0.002616861 -0.001147814 0.005612344 11 6 0.013034356 -0.019177984 0.032575941 12 1 0.001282188 0.002736701 -0.004911325 13 1 0.003382602 0.007872156 0.009561252 14 6 -0.011560001 -0.026495716 0.032982717 15 1 -0.004662960 0.008549507 0.014079296 16 1 -0.001260326 0.002501385 -0.005715258 ------------------------------------------------------------------- Cartesian Forces: Max 0.041619019 RMS 0.015694062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028087487 RMS 0.005988366 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.22D-02 DEPred=-8.74D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1872D+00 Trust test= 1.40D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01491 0.01776 0.02084 0.02502 0.02553 Eigenvalues --- 0.02953 0.03753 0.04101 0.04230 0.05039 Eigenvalues --- 0.05062 0.05214 0.07042 0.08074 0.08430 Eigenvalues --- 0.08776 0.08978 0.09798 0.10135 0.11717 Eigenvalues --- 0.11945 0.12445 0.14141 0.15769 0.15894 Eigenvalues --- 0.18408 0.30181 0.31154 0.32120 0.32585 Eigenvalues --- 0.34286 0.34488 0.35777 0.35799 0.35950 Eigenvalues --- 0.370251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.90596062D-03 EMin= 1.49086430D-02 Quartic linear search produced a step of 1.74581. Iteration 1 RMS(Cart)= 0.08420350 RMS(Int)= 0.02193136 Iteration 2 RMS(Cart)= 0.01496540 RMS(Int)= 0.00497901 Iteration 3 RMS(Cart)= 0.00018937 RMS(Int)= 0.00497528 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00497528 Iteration 1 RMS(Cart)= 0.00044988 RMS(Int)= 0.00042457 Iteration 2 RMS(Cart)= 0.00021351 RMS(Int)= 0.00047380 Iteration 3 RMS(Cart)= 0.00011109 RMS(Int)= 0.00053055 Iteration 4 RMS(Cart)= 0.00005790 RMS(Int)= 0.00056585 Iteration 5 RMS(Cart)= 0.00003011 RMS(Int)= 0.00058546 Iteration 6 RMS(Cart)= 0.00001565 RMS(Int)= 0.00059594 Iteration 7 RMS(Cart)= 0.00000813 RMS(Int)= 0.00060147 Iteration 8 RMS(Cart)= 0.00000422 RMS(Int)= 0.00060436 Iteration 9 RMS(Cart)= 0.00000220 RMS(Int)= 0.00060587 Iteration 10 RMS(Cart)= 0.00000114 RMS(Int)= 0.00060665 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00060706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06750 -0.00240 0.00961 -0.01985 -0.01024 2.05726 R2 2.01871 0.00885 0.04542 -0.01134 0.03602 2.05472 R3 2.52324 0.01890 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01592 0.00001 0.00000 0.00000 4.15703 R5 3.94845 0.01246 0.10979 0.15446 0.26970 4.21815 R6 3.84436 0.01226 0.10533 0.12558 0.23270 4.07706 R7 2.05807 0.00023 -0.01396 0.01197 -0.00198 2.05609 R8 2.77468 -0.00575 0.00000 0.00000 0.00000 2.77468 R9 2.05761 0.00040 -0.01193 0.01127 -0.00066 2.05695 R10 2.52325 0.01799 0.00000 0.00000 0.00000 2.52325 R11 2.00806 0.00972 0.05552 -0.01345 0.04470 2.05276 R12 2.06898 -0.00253 0.00609 -0.01727 -0.01117 2.05780 R13 4.15739 0.01815 -0.00002 0.00000 0.00000 4.15739 R14 3.78438 0.01062 0.09952 0.14546 0.25275 4.03713 R15 3.73335 0.01017 0.10193 0.11728 0.22192 3.95527 R16 4.29559 0.00911 0.23077 0.22413 0.45248 4.74807 R17 2.06157 -0.00128 -0.00778 0.00179 -0.00599 2.05558 R18 2.01454 0.00895 0.05726 -0.01824 0.03888 2.05342 R19 2.50869 0.02809 0.00000 0.00000 0.00000 2.50869 R20 2.00802 0.00881 0.05812 -0.01659 0.04176 2.04978 R21 2.06340 -0.00105 0.00086 -0.00394 -0.00308 2.06032 A1 1.92231 0.00130 0.04220 0.00978 0.04581 1.96812 A2 2.09093 0.00310 0.08825 -0.01736 0.04939 2.14031 A3 1.65529 -0.00244 -0.10333 -0.03170 -0.13059 1.52470 A4 2.19298 -0.00178 -0.03408 0.00286 -0.03599 2.15698 A5 1.65096 -0.00079 0.06313 0.05652 0.11298 1.76394 A6 1.76208 -0.00291 -0.15398 -0.01355 -0.16240 1.59969 A7 1.46926 0.00092 -0.06040 -0.05681 -0.11278 1.35648 A8 2.13119 -0.00276 -0.03573 0.02016 -0.01568 2.11551 A9 2.11607 0.00544 0.05850 -0.03103 0.02777 2.14384 A10 2.02536 -0.00259 -0.02292 0.01099 -0.01222 2.01315 A11 2.02476 -0.00207 -0.02292 0.01072 -0.01178 2.01298 A12 2.12053 0.00426 0.05677 -0.03149 0.02405 2.14459 A13 2.12897 -0.00216 -0.03549 0.02081 -0.01410 2.11487 A14 2.20182 -0.00196 -0.04088 0.00079 -0.04196 2.15986 A15 2.08966 0.00308 0.07032 -0.01004 0.04492 2.13458 A16 1.84100 -0.00223 -0.13969 -0.01852 -0.15404 1.68695 A17 1.93070 0.00132 0.04319 0.00423 0.04224 1.97294 A18 1.59780 -0.00133 -0.08673 -0.02484 -0.10994 1.48787 A19 1.52501 0.00274 -0.06468 -0.05373 -0.11340 1.41161 A20 1.46898 -0.00175 -0.08504 -0.05062 -0.13305 1.33593 A21 1.70709 -0.00099 0.06264 0.07644 0.13599 1.84308 A22 1.75075 -0.00038 0.01671 -0.04090 -0.02588 1.72487 A23 1.96377 0.00002 -0.01426 -0.00177 -0.01107 1.95270 A24 2.10174 0.00260 0.00252 0.01436 0.01365 2.11539 A25 2.18579 -0.00170 0.01054 -0.00850 0.00047 2.18626 A26 1.42141 0.00101 -0.06267 -0.06834 -0.12707 1.29434 A27 1.82154 0.00043 0.01504 -0.02846 -0.01207 1.80947 A28 1.48333 -0.00176 -0.08750 -0.06247 -0.14936 1.33397 A29 2.21016 -0.00242 -0.01191 -0.00273 -0.01557 2.19458 A30 2.09372 0.00303 0.01593 0.00635 0.01956 2.11329 A31 1.95050 0.00040 -0.00440 -0.00018 -0.00060 1.94990 A32 1.50035 0.00282 -0.06262 -0.06610 -0.12512 1.37523 D1 1.82279 -0.00296 -0.08716 -0.02940 -0.10979 1.71300 D2 -1.73541 0.00463 0.15322 -0.04553 0.10968 -1.62572 D3 0.13206 -0.00021 -0.00482 -0.01806 -0.02102 0.11104 D4 -0.13386 0.00356 0.12890 0.00920 0.14307 0.00920 D5 -3.11357 0.00311 0.13195 0.00731 0.14517 -2.96841 D6 -2.82230 -0.00416 -0.11531 0.02035 -0.09397 -2.91627 D7 0.48118 -0.00461 -0.11227 0.01846 -0.09187 0.38931 D8 1.64848 -0.00018 -0.05698 -0.04280 -0.10473 1.54375 D9 -1.33123 -0.00064 -0.05393 -0.04469 -0.10263 -1.43386 D10 -2.18766 -0.00017 -0.03180 0.01046 -0.00447 -2.19212 D11 -0.25558 0.00076 0.00891 0.02344 0.03020 -0.22538 D12 1.97267 -0.00209 -0.04660 0.04038 -0.02129 1.95138 D13 -2.21736 0.00090 0.03375 0.03338 0.07506 -2.14230 D14 -0.26268 0.00079 0.00897 0.02200 0.02860 -0.23408 D15 1.97287 -0.00148 0.04455 0.02588 0.07140 2.04427 D16 2.98412 0.00034 -0.00388 0.00785 0.00308 2.98720 D17 -0.01702 0.00039 0.01233 0.00562 0.01817 0.00116 D18 -0.00493 -0.00002 0.00074 0.00495 0.00564 0.00072 D19 -3.00606 0.00004 0.01694 0.00272 0.02074 -2.98532 D20 -0.43100 0.00507 0.08714 -0.02281 0.06280 -0.36820 D21 3.11447 -0.00305 -0.12510 -0.00761 -0.13759 2.97688 D22 1.35207 -0.00122 0.03839 0.03833 0.07892 1.43099 D23 2.85947 0.00508 0.10274 -0.02401 0.07833 2.93779 D24 0.12175 -0.00304 -0.10950 -0.00881 -0.12207 -0.00031 D25 -1.64065 -0.00122 0.05399 0.03712 0.09444 -1.54621 D26 1.71259 -0.00518 -0.13299 0.04069 -0.09631 1.61628 D27 -1.80223 0.00275 0.07255 0.02390 0.09021 -1.71201 D28 -1.85271 0.00226 0.04209 -0.03809 0.01952 -1.83319 D29 2.31021 -0.00009 0.03711 -0.01528 0.01018 2.32039 D30 -1.86103 0.00204 -0.02171 -0.03463 -0.05676 -1.91779 D31 2.33345 -0.00068 -0.01703 -0.02462 -0.04850 2.28495 D32 0.13396 -0.00024 -0.00479 -0.01645 -0.01895 0.11501 D33 1.65053 -0.00255 -0.07291 -0.04059 -0.11350 1.53703 D34 -1.76052 0.00169 -0.07802 -0.02123 -0.09870 -1.85922 D35 -0.05558 -0.00095 -0.00886 0.00642 -0.00199 -0.05757 D36 -1.86031 0.00297 -0.10137 -0.06638 -0.16447 -2.02477 D37 1.55879 -0.00194 -0.09927 -0.08275 -0.18126 1.37753 D38 -1.61339 0.00087 0.08066 0.08719 0.16730 -1.44610 D39 2.86506 0.00480 -0.01185 0.01440 0.00482 2.86989 D40 0.00098 -0.00011 -0.00975 -0.00197 -0.01197 -0.01099 D41 1.81739 -0.00324 0.08836 0.06907 0.15493 1.97232 D42 0.01266 0.00069 -0.00415 -0.00373 -0.00754 0.00512 D43 -2.85143 -0.00422 -0.00205 -0.02010 -0.02433 -2.87576 D44 1.71003 -0.00187 0.07159 0.03974 0.10870 1.81873 D45 -1.68998 0.00311 0.07251 0.05592 0.12718 -1.56279 Item Value Threshold Converged? Maximum Force 0.009235 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.271132 0.001800 NO RMS Displacement 0.092586 0.001200 NO Predicted change in Energy=-1.313925D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599144 -0.428502 -0.270171 2 1 0 2.675906 -0.434091 -0.109791 3 1 0 1.216811 -1.393869 -0.592873 4 6 0 0.881074 0.696893 -0.297265 5 1 0 1.351588 1.669171 -0.166465 6 6 0 -0.587201 0.704510 -0.300468 7 1 0 -1.048195 1.682201 -0.172337 8 6 0 -1.317865 -0.412801 -0.275250 9 1 0 -0.942145 -1.386533 -0.576376 10 1 0 -2.396563 -0.399463 -0.126827 11 6 0 0.802317 -1.420596 1.524255 12 1 0 1.417816 -2.305078 1.375630 13 1 0 1.372470 -0.596330 1.944086 14 6 0 -0.522480 -1.487827 1.471655 15 1 0 -1.210169 -0.731499 1.834456 16 1 0 -1.030581 -2.430665 1.267714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088655 0.000000 3 H 1.087313 1.812043 0.000000 4 C 1.335242 2.129717 2.138081 0.000000 5 H 2.114774 2.486110 3.095514 1.088034 0.000000 6 C 2.462668 3.461305 2.782652 1.468297 2.169661 7 H 3.387188 4.283869 3.843086 2.169912 2.399825 8 C 2.917055 3.997253 2.736413 2.463176 3.387096 9 H 2.733081 3.770297 2.159031 2.782569 3.842729 10 H 3.998383 5.072616 3.776575 3.460339 4.281291 11 C 2.199807 2.674628 2.157488 2.794261 3.564673 12 H 2.502614 2.699973 2.178465 3.478289 4.263461 13 H 2.232147 2.437965 2.663918 2.633922 3.096346 14 C 2.942348 3.720349 2.701155 3.141980 4.020224 15 H 3.523280 4.355470 3.495839 3.310262 4.040978 16 H 3.645436 4.429658 3.096369 3.985624 4.953812 6 7 8 9 10 6 C 0.000000 7 H 1.088492 0.000000 8 C 1.335249 2.114793 0.000000 9 H 2.138824 3.097034 1.086276 0.000000 10 H 2.126664 2.480623 1.088943 1.814314 0.000000 11 C 3.126731 3.991261 2.957877 2.730743 3.741873 12 H 3.985852 4.937186 3.713497 3.197416 4.520866 13 H 3.251233 3.940884 3.492425 3.512064 4.305003 14 C 2.819743 3.609454 2.199998 2.093039 2.692929 15 H 2.647284 3.143152 2.136359 2.512572 2.316120 16 H 3.533426 4.357720 2.556373 2.121014 2.817168 11 12 13 14 15 11 C 0.000000 12 H 1.087767 0.000000 13 H 1.086622 1.801393 0.000000 14 C 1.327544 2.107574 2.146810 0.000000 15 H 2.149692 3.097253 2.588496 1.084699 0.000000 16 H 2.108451 2.453990 3.097890 1.090277 1.800170 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 -0.389397 -1.454957 0.480691 2 1 0 -0.275960 -2.532128 0.371133 3 1 0 0.151666 -1.059855 1.337077 4 6 0 -1.283475 -0.750450 -0.217282 5 1 0 -1.950605 -1.233137 -0.928456 6 6 0 -1.301894 0.717627 -0.234825 7 1 0 -1.981562 1.166319 -0.957003 8 6 0 -0.425617 1.461649 0.444484 9 1 0 0.140985 1.098783 1.297294 10 1 0 -0.349809 2.539580 0.309893 11 6 0 1.508110 -0.652493 -0.290458 12 1 0 2.103715 -1.256733 0.390266 13 1 0 1.139113 -1.234036 -1.130932 14 6 0 1.517464 0.673195 -0.220925 15 1 0 1.156048 1.350416 -0.987295 16 1 0 2.115270 1.193367 0.527909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859001 3.7484180 2.3195954 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 143.6321644184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000517 0.008876 -0.007952 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116479716256 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018726697 -0.007119772 -0.023220894 2 1 -0.002466563 0.000507903 -0.001457430 3 1 0.001397664 0.000636891 -0.004692820 4 6 -0.021415504 0.014861038 -0.000467407 5 1 0.000393505 0.001730208 0.000365340 6 6 0.021480668 0.014706710 -0.000447402 7 1 -0.000278026 0.001547875 -0.000016582 8 6 -0.018873504 -0.004310957 -0.024794187 9 1 -0.001559349 0.000231744 -0.007266212 10 1 0.002432808 -0.000015079 -0.001408121 11 6 0.020965376 -0.010267443 0.029526116 12 1 0.000748971 0.001010409 -0.002530330 13 1 -0.003537111 -0.000151799 0.003505275 14 6 -0.020990352 -0.015748803 0.028513332 15 1 0.002963896 0.000389010 0.007075413 16 1 0.000010825 0.001992064 -0.002684091 ------------------------------------------------------------------- Cartesian Forces: Max 0.029526116 RMS 0.011556823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025461422 RMS 0.005066569 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.48D-02 DEPred=-1.31D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0587D+00 Trust test= 1.12D+00 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01104 0.01674 0.02069 0.02468 0.02553 Eigenvalues --- 0.02864 0.03848 0.04012 0.04128 0.05076 Eigenvalues --- 0.05103 0.05374 0.06892 0.08244 0.08779 Eigenvalues --- 0.09156 0.09530 0.10007 0.10491 0.11725 Eigenvalues --- 0.11986 0.12771 0.14175 0.15763 0.15891 Eigenvalues --- 0.18821 0.30978 0.31075 0.31957 0.33703 Eigenvalues --- 0.34286 0.34608 0.35782 0.35804 0.35950 Eigenvalues --- 0.376061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.49325719D-03 EMin= 1.10397453D-02 Quartic linear search produced a step of 0.38762. Iteration 1 RMS(Cart)= 0.04812893 RMS(Int)= 0.00958476 Iteration 2 RMS(Cart)= 0.00640445 RMS(Int)= 0.00209938 Iteration 3 RMS(Cart)= 0.00003665 RMS(Int)= 0.00209901 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00209901 Iteration 1 RMS(Cart)= 0.00029312 RMS(Int)= 0.00020518 Iteration 2 RMS(Cart)= 0.00010173 RMS(Int)= 0.00022754 Iteration 3 RMS(Cart)= 0.00005022 RMS(Int)= 0.00025164 Iteration 4 RMS(Cart)= 0.00002593 RMS(Int)= 0.00026631 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00027438 Iteration 6 RMS(Cart)= 0.00000689 RMS(Int)= 0.00027865 Iteration 7 RMS(Cart)= 0.00000355 RMS(Int)= 0.00028089 Iteration 8 RMS(Cart)= 0.00000183 RMS(Int)= 0.00028205 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00028264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05726 -0.00266 -0.00397 -0.00184 -0.00581 2.05145 R2 2.05472 0.00009 0.01396 -0.01153 0.00275 2.05747 R3 2.52324 0.01972 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01289 0.00000 0.00000 0.00000 4.15703 R5 4.21815 0.01076 0.10454 0.10668 0.21300 4.43114 R6 4.07706 0.00895 0.09020 0.08579 0.17757 4.25463 R7 2.05609 0.00176 -0.00077 0.00306 0.00229 2.05838 R8 2.77468 -0.01061 0.00000 0.00000 0.00000 2.77468 R9 2.05695 0.00151 -0.00026 0.00209 0.00184 2.05879 R10 2.52325 0.01928 0.00000 0.00000 0.00000 2.52325 R11 2.05276 0.00007 0.01733 -0.01361 0.00468 2.05744 R12 2.05780 -0.00260 -0.00433 -0.00205 -0.00638 2.05142 R13 4.15739 0.01420 0.00000 0.00000 0.00000 4.15739 R14 4.03713 0.01135 0.09797 0.10594 0.20753 4.24466 R15 3.95527 0.00825 0.08602 0.08379 0.17211 4.12738 R16 4.74807 0.00343 0.17539 0.15024 0.32365 5.07172 R17 2.05558 -0.00005 -0.00232 0.00183 -0.00049 2.05509 R18 2.05342 -0.00185 0.01507 -0.01337 0.00217 2.05559 R19 2.50869 0.02546 0.00000 0.00000 0.00000 2.50869 R20 2.04978 -0.00174 0.01619 -0.01361 0.00372 2.05350 R21 2.06032 -0.00123 -0.00119 -0.00110 -0.00229 2.05803 A1 1.96812 0.00030 0.01776 -0.00856 0.00781 1.97593 A2 2.14031 -0.00079 0.01914 -0.00957 0.00272 2.14304 A3 1.52470 0.00061 -0.05062 0.00069 -0.04846 1.47624 A4 2.15698 0.00051 -0.01395 0.00731 -0.00647 2.15051 A5 1.76394 -0.00297 0.04379 0.03484 0.07557 1.83951 A6 1.59969 0.00199 -0.06295 0.01611 -0.04472 1.55497 A7 1.35648 0.00255 -0.04372 -0.03648 -0.07853 1.27795 A8 2.11551 -0.00037 -0.00608 0.01424 0.00895 2.12445 A9 2.14384 0.00155 0.01077 -0.02517 -0.01608 2.12776 A10 2.01315 -0.00107 -0.00474 0.00947 0.00541 2.01855 A11 2.01298 -0.00090 -0.00457 0.00967 0.00604 2.01902 A12 2.14459 0.00112 0.00932 -0.02512 -0.01819 2.12639 A13 2.11487 -0.00013 -0.00547 0.01421 0.00990 2.12477 A14 2.15986 0.00063 -0.01626 0.01034 -0.00443 2.15543 A15 2.13458 -0.00042 0.01741 -0.00807 0.00447 2.13905 A16 1.68695 0.00180 -0.05971 0.01186 -0.04573 1.64122 A17 1.97294 -0.00007 0.01637 -0.01226 0.00203 1.97497 A18 1.48787 0.00122 -0.04261 0.00256 -0.03923 1.44864 A19 1.41161 0.00362 -0.04396 -0.03552 -0.07762 1.33398 A20 1.33593 0.00011 -0.05157 -0.02444 -0.07416 1.26177 A21 1.84308 -0.00136 0.05271 0.04965 0.10120 1.94428 A22 1.72487 -0.00093 -0.01003 -0.01957 -0.02985 1.69502 A23 1.95270 0.00028 -0.00429 0.00329 0.00267 1.95538 A24 2.11539 0.00214 0.00529 0.00749 0.00998 2.12538 A25 2.18626 -0.00163 0.00018 -0.01163 -0.01226 2.17400 A26 1.29434 0.00191 -0.04926 -0.04538 -0.09307 1.20127 A27 1.80947 -0.00104 -0.00468 -0.01514 -0.01916 1.79031 A28 1.33397 0.00014 -0.05790 -0.03290 -0.09039 1.24358 A29 2.19458 -0.00129 -0.00604 -0.00819 -0.01461 2.17998 A30 2.11329 0.00187 0.00758 0.00446 0.00952 2.12281 A31 1.94990 0.00025 -0.00023 0.00333 0.00611 1.95601 A32 1.37523 0.00246 -0.04850 -0.04537 -0.09235 1.28288 D1 1.71300 -0.00105 -0.04256 0.00631 -0.03377 1.67923 D2 -1.62572 -0.00104 0.04252 -0.05434 -0.00957 -1.63529 D3 0.11104 -0.00051 -0.00815 -0.00751 -0.01415 0.09689 D4 0.00920 -0.00086 0.05546 -0.02783 0.02872 0.03792 D5 -2.96841 -0.00154 0.05627 -0.01765 0.04080 -2.92761 D6 -2.91627 -0.00100 -0.03642 0.03829 0.00183 -2.91444 D7 0.38931 -0.00169 -0.03561 0.04846 0.01391 0.40321 D8 1.54375 0.00113 -0.04059 -0.01676 -0.05786 1.48589 D9 -1.43386 0.00045 -0.03978 -0.00658 -0.04578 -1.47964 D10 -2.19212 0.00001 -0.00173 0.01548 0.01957 -2.17255 D11 -0.22538 0.00035 0.01171 0.00799 0.01832 -0.20706 D12 1.95138 0.00088 -0.00825 0.02564 0.01145 1.96283 D13 -2.14230 -0.00030 0.02909 0.01625 0.05139 -2.09092 D14 -0.23408 0.00023 0.01108 0.00680 0.01643 -0.21765 D15 2.04427 -0.00268 0.02767 0.00588 0.03364 2.07790 D16 2.98720 0.00069 0.00119 -0.00482 -0.00473 2.98246 D17 0.00116 0.00012 0.00704 0.00262 0.00954 0.01069 D18 0.00072 0.00000 0.00219 0.00415 0.00619 0.00691 D19 -2.98532 -0.00057 0.00804 0.01158 0.02046 -2.96486 D20 -0.36820 0.00207 0.02434 -0.05060 -0.02722 -0.39542 D21 2.97688 0.00119 -0.05333 0.01445 -0.04108 2.93581 D22 1.43099 -0.00136 0.03059 0.00475 0.03408 1.46507 D23 2.93779 0.00152 0.03036 -0.04207 -0.01155 2.92624 D24 -0.00031 0.00064 -0.04731 0.02298 -0.02540 -0.02572 D25 -1.54621 -0.00191 0.03661 0.01328 0.04976 -1.49645 D26 1.61628 0.00040 -0.03733 0.05076 0.01069 1.62697 D27 -1.71201 0.00116 0.03497 -0.00876 0.02372 -1.68829 D28 -1.83319 -0.00071 0.00757 -0.02598 -0.01151 -1.84471 D29 2.32039 -0.00034 0.00395 -0.01777 -0.01709 2.30330 D30 -1.91779 0.00247 -0.02200 -0.00932 -0.03120 -1.94899 D31 2.28495 0.00037 -0.01880 -0.01135 -0.03556 2.24939 D32 0.11501 -0.00040 -0.00735 -0.00629 -0.01189 0.10313 D33 1.53703 -0.00071 -0.04399 -0.01436 -0.05813 1.47890 D34 -1.85922 0.00307 -0.03826 -0.01661 -0.05466 -1.91387 D35 -0.05757 -0.00026 -0.00077 0.00530 0.00497 -0.05260 D36 -2.02477 0.00384 -0.06375 -0.04288 -0.10512 -2.12989 D37 1.37753 -0.00040 -0.07026 -0.04146 -0.11134 1.26619 D38 -1.44610 0.00005 0.06485 0.04504 0.10981 -1.33628 D39 2.86989 0.00416 0.00187 -0.00314 -0.00028 2.86961 D40 -0.01099 -0.00008 -0.00464 -0.00172 -0.00650 -0.01750 D41 1.97232 -0.00373 0.06006 0.04841 0.10744 2.07976 D42 0.00512 0.00037 -0.00292 0.00023 -0.00265 0.00246 D43 -2.87576 -0.00387 -0.00943 0.00164 -0.00888 -2.88464 D44 1.81873 -0.00301 0.04213 0.02453 0.06548 1.88420 D45 -1.56279 0.00112 0.04930 0.02357 0.07198 -1.49081 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.164814 0.001800 NO RMS Displacement 0.052252 0.001200 NO Predicted change in Energy=-3.228271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577789 -0.460847 -0.301432 2 1 0 2.644170 -0.498790 -0.101750 3 1 0 1.177255 -1.402115 -0.674264 4 6 0 0.880061 0.677536 -0.289902 5 1 0 1.357543 1.640152 -0.111465 6 6 0 -0.588173 0.688104 -0.298543 7 1 0 -1.054317 1.658679 -0.132341 8 6 0 -1.300566 -0.441200 -0.306254 9 1 0 -0.910447 -1.395354 -0.656647 10 1 0 -2.370873 -0.458003 -0.125663 11 6 0 0.805132 -1.371401 1.546010 12 1 0 1.432442 -2.232494 1.327668 13 1 0 1.362461 -0.572914 2.030830 14 6 0 -0.519537 -1.439793 1.491744 15 1 0 -1.198070 -0.707947 1.921672 16 1 0 -1.032942 -2.358090 1.210308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085579 0.000000 3 H 1.088768 1.815381 0.000000 4 C 1.335242 2.128667 2.135651 0.000000 5 H 2.121036 2.496112 3.099135 1.089247 0.000000 6 C 2.451833 3.448983 2.761687 1.468298 2.174214 7 H 3.383632 4.281871 3.826494 2.174692 2.412022 8 C 2.878425 3.950453 2.682980 2.450912 3.381643 9 H 2.681566 3.707699 2.087787 2.763565 3.828224 10 H 3.952573 5.015266 3.712347 3.447463 4.278264 11 C 2.199806 2.618897 2.251452 2.752151 3.481642 12 H 2.411187 2.552891 2.182288 3.374897 4.132082 13 H 2.344861 2.489211 2.835385 2.679951 3.080116 14 C 2.927898 3.665208 2.751747 3.101003 3.947121 15 H 3.564918 4.347504 3.586491 3.336054 4.022235 16 H 3.563818 4.324308 3.057853 3.889117 4.842256 6 7 8 9 10 6 C 0.000000 7 H 1.089463 0.000000 8 C 1.335249 2.121409 0.000000 9 H 2.138432 3.102049 1.088751 0.000000 10 H 2.126375 2.492731 1.085566 1.814777 0.000000 11 C 3.096003 3.931387 2.954678 2.792040 3.703485 12 H 3.906064 4.843225 3.653460 3.182364 4.441418 13 H 3.289547 3.937021 3.545564 3.614561 4.312940 14 C 2.781686 3.538950 2.199997 2.184117 2.647142 15 H 2.692636 3.136966 2.246178 2.683838 2.372661 16 H 3.428374 4.235280 2.458872 2.104136 2.680524 11 12 13 14 15 11 C 0.000000 12 H 1.087507 0.000000 13 H 1.087772 1.803757 0.000000 14 C 1.327544 2.113177 2.141030 0.000000 15 H 2.143388 3.097851 2.566412 1.086666 0.000000 16 H 2.113000 2.471369 3.098074 1.089064 1.804516 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 -0.347607 -1.445955 0.513929 2 1 0 -0.142768 -2.505967 0.400359 3 1 0 0.101087 -1.015526 1.407697 4 6 0 -1.228446 -0.793946 -0.248881 5 1 0 -1.817324 -1.305818 -1.008926 6 6 0 -1.304585 0.672272 -0.266322 7 1 0 -1.947655 1.102557 -1.033294 8 6 0 -0.488125 1.428722 0.471287 9 1 0 0.018649 1.070210 1.365729 10 1 0 -0.402703 2.502112 0.333482 11 6 0 1.516671 -0.602484 -0.293642 12 1 0 2.049860 -1.199127 0.442835 13 1 0 1.255721 -1.181734 -1.176603 14 6 0 1.476312 0.722576 -0.223213 15 1 0 1.177054 1.379582 -1.035390 16 1 0 1.962752 1.266602 0.585163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724627 3.7905877 2.3787970 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 143.8750153852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.000557 0.008726 -0.017766 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112529829503 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018006696 -0.009247649 -0.018482129 2 1 -0.000531737 0.000813859 -0.003175049 3 1 0.001575127 0.001028628 -0.002474538 4 6 -0.022884147 0.017561720 -0.001007608 5 1 0.000101930 0.000630590 0.000173224 6 6 0.023182908 0.016712123 -0.000362960 7 1 -0.000052795 0.000502086 -0.000098324 8 6 -0.018290252 -0.007511602 -0.020488680 9 1 -0.001592944 0.001287742 -0.004221710 10 1 0.000572154 0.000422057 -0.002678231 11 6 0.023818871 -0.009487539 0.025800275 12 1 0.000163456 0.000398783 -0.000769557 13 1 -0.003233262 -0.000228575 0.000679424 14 6 -0.024251901 -0.013843185 0.024253874 15 1 0.003127450 -0.000121620 0.003516368 16 1 0.000288447 0.001082582 -0.000664377 ------------------------------------------------------------------- Cartesian Forces: Max 0.025800275 RMS 0.011170848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027798266 RMS 0.005181006 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -3.95D-03 DEPred=-3.23D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 2.4000D+00 1.9272D+00 Trust test= 1.22D+00 RLast= 6.42D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00838 0.01595 0.02073 0.02471 0.02562 Eigenvalues --- 0.02815 0.03748 0.03982 0.04075 0.04931 Eigenvalues --- 0.05030 0.05430 0.06874 0.08234 0.08648 Eigenvalues --- 0.09437 0.09563 0.10205 0.11022 0.11778 Eigenvalues --- 0.12129 0.12569 0.14181 0.15717 0.15858 Eigenvalues --- 0.18721 0.30626 0.31188 0.31838 0.34058 Eigenvalues --- 0.34286 0.34635 0.35782 0.35798 0.35950 Eigenvalues --- 0.371781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.61878123D-04 EMin= 8.37575334D-03 Quartic linear search produced a step of 0.53706. Iteration 1 RMS(Cart)= 0.02902584 RMS(Int)= 0.00107306 Iteration 2 RMS(Cart)= 0.00086122 RMS(Int)= 0.00071764 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00071764 Iteration 1 RMS(Cart)= 0.00009822 RMS(Int)= 0.00005420 Iteration 2 RMS(Cart)= 0.00002662 RMS(Int)= 0.00005963 Iteration 3 RMS(Cart)= 0.00001219 RMS(Int)= 0.00006499 Iteration 4 RMS(Cart)= 0.00000628 RMS(Int)= 0.00006819 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00006996 Iteration 6 RMS(Cart)= 0.00000170 RMS(Int)= 0.00007090 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00007140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 -0.00113 -0.00312 0.00079 -0.00233 2.04912 R2 2.05747 -0.00021 0.00148 -0.00401 -0.00274 2.05473 R3 2.52324 0.02169 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01239 0.00000 0.00000 0.00000 4.15703 R5 4.43114 0.00821 0.11439 0.01306 0.12749 4.55864 R6 4.25463 0.00686 0.09536 0.01587 0.11185 4.36647 R7 2.05838 0.00063 0.00123 -0.00076 0.00047 2.05885 R8 2.77468 -0.01075 0.00000 0.00000 0.00000 2.77468 R9 2.05879 0.00045 0.00099 -0.00115 -0.00017 2.05862 R10 2.52325 0.02126 0.00000 0.00000 0.00000 2.52325 R11 2.05744 -0.00037 0.00251 -0.00678 -0.00403 2.05342 R12 2.05142 -0.00102 -0.00343 0.00106 -0.00237 2.04905 R13 4.15739 0.01323 0.00000 0.00000 0.00000 4.15739 R14 4.24466 0.00933 0.11146 0.02359 0.13612 4.38078 R15 4.12738 0.00666 0.09244 0.02388 0.11740 4.24479 R16 5.07172 0.00137 0.17382 0.03537 0.20810 5.27982 R17 2.05509 -0.00007 -0.00026 0.00006 -0.00021 2.05488 R18 2.05559 -0.00218 0.00117 -0.00455 -0.00305 2.05254 R19 2.50869 0.02780 0.00000 0.00000 0.00000 2.50869 R20 2.05350 -0.00218 0.00200 -0.00584 -0.00307 2.05043 R21 2.05803 -0.00088 -0.00123 -0.00132 -0.00255 2.05548 A1 1.97593 0.00029 0.00419 -0.00443 -0.00069 1.97524 A2 2.14304 -0.00019 0.00146 -0.00717 -0.00637 2.13666 A3 1.47624 0.00160 -0.02602 0.02978 0.00391 1.48014 A4 2.15051 -0.00023 -0.00347 0.00300 -0.00022 2.15029 A5 1.83951 -0.00356 0.04059 0.00623 0.04610 1.88561 A6 1.55497 0.00249 -0.02402 0.01126 -0.01250 1.54247 A7 1.27795 0.00317 -0.04218 -0.00653 -0.04851 1.22943 A8 2.12445 -0.00086 0.00481 0.00140 0.00673 2.13118 A9 2.12776 0.00209 -0.00864 -0.00269 -0.01250 2.11526 A10 2.01855 -0.00112 0.00290 0.00096 0.00436 2.02291 A11 2.01902 -0.00120 0.00324 0.00090 0.00464 2.02366 A12 2.12639 0.00218 -0.00977 -0.00169 -0.01274 2.11366 A13 2.12477 -0.00088 0.00532 0.00096 0.00689 2.13166 A14 2.15543 -0.00003 -0.00238 0.00306 0.00162 2.15705 A15 2.13905 -0.00008 0.00240 -0.00476 -0.00285 2.13620 A16 1.64122 0.00214 -0.02456 0.00556 -0.01858 1.62264 A17 1.97497 0.00009 0.00109 -0.00562 -0.00565 1.96932 A18 1.44864 0.00194 -0.02107 0.02486 0.00401 1.45265 A19 1.33398 0.00377 -0.04169 -0.00965 -0.05115 1.28284 A20 1.26177 0.00086 -0.03983 -0.00058 -0.03963 1.22214 A21 1.94428 -0.00216 0.05435 0.00538 0.05975 2.00402 A22 1.69502 -0.00008 -0.01603 0.00556 -0.01023 1.68480 A23 1.95538 0.00038 0.00144 0.00482 0.00804 1.96342 A24 2.12538 0.00189 0.00536 0.00392 0.00814 2.13352 A25 2.17400 -0.00163 -0.00659 -0.01070 -0.01793 2.15607 A26 1.20127 0.00262 -0.04998 -0.00543 -0.05531 1.14596 A27 1.79031 -0.00074 -0.01029 -0.00085 -0.01082 1.77949 A28 1.24358 0.00106 -0.04854 -0.00099 -0.04932 1.19426 A29 2.17998 -0.00110 -0.00784 -0.00829 -0.01654 2.16343 A30 2.12281 0.00149 0.00511 0.00282 0.00674 2.12955 A31 1.95601 0.00027 0.00328 0.00398 0.00890 1.96490 A32 1.28288 0.00272 -0.04960 -0.00974 -0.05921 1.22367 D1 1.67923 0.00000 -0.01814 0.03553 0.01803 1.69726 D2 -1.63529 -0.00086 -0.00514 -0.01909 -0.02335 -1.65864 D3 0.09689 -0.00035 -0.00760 0.00062 -0.00627 0.09062 D4 0.03792 -0.00170 0.01542 -0.03516 -0.01962 0.01830 D5 -2.92761 -0.00231 0.02191 -0.03295 -0.01040 -2.93801 D6 -2.91444 -0.00080 0.00098 0.02420 0.02488 -2.88956 D7 0.40321 -0.00142 0.00747 0.02642 0.03410 0.43732 D8 1.48589 0.00185 -0.03107 0.00838 -0.02241 1.46348 D9 -1.47964 0.00124 -0.02459 0.01060 -0.01319 -1.49283 D10 -2.17255 -0.00047 0.01051 -0.00580 0.00507 -2.16749 D11 -0.20706 0.00020 0.00984 -0.00262 0.00660 -0.20045 D12 1.96283 0.00016 0.00615 0.00521 0.01027 1.97310 D13 -2.09092 -0.00103 0.02760 -0.00660 0.02374 -2.06718 D14 -0.21765 0.00012 0.00882 -0.00264 0.00549 -0.21216 D15 2.07790 -0.00299 0.01806 -0.00909 0.00903 2.08693 D16 2.98246 0.00051 -0.00254 -0.00140 -0.00447 2.97799 D17 0.01069 -0.00006 0.00512 -0.00264 0.00234 0.01303 D18 0.00691 -0.00007 0.00333 0.00062 0.00385 0.01076 D19 -2.96486 -0.00064 0.01099 -0.00062 0.01066 -2.95420 D20 -0.39542 0.00175 -0.01462 -0.02401 -0.03895 -0.43437 D21 2.93581 0.00184 -0.02206 0.02658 0.00387 2.93968 D22 1.46507 -0.00182 0.01830 -0.00641 0.01088 1.47595 D23 2.92624 0.00115 -0.00620 -0.02530 -0.03133 2.89491 D24 -0.02572 0.00124 -0.01364 0.02529 0.01149 -0.01422 D25 -1.49645 -0.00242 0.02672 -0.00769 0.01850 -1.47795 D26 1.62697 0.00037 0.00574 0.01843 0.02334 1.65031 D27 -1.68829 0.00028 0.01274 -0.02793 -0.01564 -1.70394 D28 -1.84471 -0.00017 -0.00618 -0.01001 -0.01442 -1.85913 D29 2.30330 0.00011 -0.00918 -0.00480 -0.01347 2.28984 D30 -1.94899 0.00262 -0.01675 0.00159 -0.01499 -1.96397 D31 2.24939 0.00078 -0.01910 -0.00156 -0.02339 2.22600 D32 0.10313 -0.00026 -0.00638 0.00074 -0.00481 0.09832 D33 1.47890 0.00010 -0.03122 0.00343 -0.02736 1.45154 D34 -1.91387 0.00316 -0.02935 -0.00418 -0.03310 -1.94698 D35 -0.05260 -0.00013 0.00267 0.00259 0.00542 -0.04718 D36 -2.12989 0.00419 -0.05645 -0.00585 -0.06193 -2.19182 D37 1.26619 0.00079 -0.05980 0.00113 -0.05867 1.20751 D38 -1.33628 -0.00099 0.05898 0.00009 0.05921 -1.27707 D39 2.86961 0.00333 -0.00015 -0.00834 -0.00814 2.86147 D40 -0.01750 -0.00007 -0.00349 -0.00136 -0.00488 -0.02238 D41 2.07976 -0.00407 0.05770 0.00858 0.06603 2.14579 D42 0.00246 0.00025 -0.00143 0.00014 -0.00132 0.00114 D43 -2.88464 -0.00315 -0.00477 0.00712 0.00193 -2.88271 D44 1.88420 -0.00325 0.03517 0.00581 0.04034 1.92455 D45 -1.49081 0.00005 0.03866 -0.00054 0.03749 -1.45331 Item Value Threshold Converged? Maximum Force 0.002203 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.122135 0.001800 NO RMS Displacement 0.029543 0.001200 NO Predicted change in Energy=-9.809010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.563218 -0.477632 -0.309450 2 1 0 2.629382 -0.522839 -0.116945 3 1 0 1.163082 -1.401369 -0.720376 4 6 0 0.879729 0.669199 -0.287189 5 1 0 1.361139 1.626502 -0.090173 6 6 0 -0.588485 0.679860 -0.298605 7 1 0 -1.059537 1.645648 -0.119432 8 6 0 -1.286422 -0.458316 -0.316735 9 1 0 -0.897677 -1.395769 -0.705068 10 1 0 -2.356158 -0.486646 -0.141826 11 6 0 0.805929 -1.351442 1.561946 12 1 0 1.439016 -2.196896 1.303410 13 1 0 1.347794 -0.573074 2.091341 14 6 0 -0.518963 -1.416417 1.508925 15 1 0 -1.180419 -0.700944 1.986304 16 1 0 -1.039701 -2.314344 1.183845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084346 0.000000 3 H 1.087318 1.812727 0.000000 4 C 1.335242 2.123963 2.134290 0.000000 5 H 2.125158 2.495760 3.099094 1.089495 0.000000 6 C 2.443303 3.440080 2.752707 1.468297 2.177294 7 H 3.379832 4.279072 3.819095 2.177693 2.420928 8 C 2.849715 3.921428 2.655626 2.442207 3.377480 9 H 2.656218 3.680766 2.060824 2.756427 3.822887 10 H 3.922969 4.985733 3.681914 3.439196 4.276255 11 C 2.199808 2.613472 2.310638 2.740024 3.450493 12 H 2.360639 2.497368 2.191966 3.325253 4.070197 13 H 2.412326 2.553726 2.936996 2.723918 3.097954 14 C 2.919467 3.654314 2.792721 3.087419 3.918068 15 H 3.584397 4.355451 3.648111 3.360100 4.023466 16 H 3.518327 4.285290 3.051530 3.840531 4.787214 6 7 8 9 10 6 C 0.000000 7 H 1.089376 0.000000 8 C 1.335249 2.125340 0.000000 9 H 2.137533 3.101514 1.086620 0.000000 10 H 2.123672 2.495677 1.084311 1.808566 0.000000 11 C 3.087431 3.910184 2.950432 2.836122 3.694523 12 H 3.866903 4.799207 3.616012 3.183696 4.406473 13 H 3.321274 3.950378 3.570867 3.679521 4.325941 14 C 2.768822 3.509987 2.199997 2.246245 2.639079 15 H 2.734559 3.155191 2.318209 2.793959 2.440742 16 H 3.371425 4.168988 2.399469 2.105217 2.613607 11 12 13 14 15 11 C 0.000000 12 H 1.087397 0.000000 13 H 1.086155 1.807195 0.000000 14 C 1.327544 2.117797 2.129605 0.000000 15 H 2.132793 3.092839 2.533623 1.085042 0.000000 16 H 2.115772 2.484376 3.091230 1.087712 1.807429 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 -0.336003 -1.435061 0.524749 2 1 0 -0.115845 -2.492155 0.425306 3 1 0 0.051449 -1.001921 1.443732 4 6 0 -1.207674 -0.807627 -0.268591 5 1 0 -1.758814 -1.329355 -1.050285 6 6 0 -1.302778 0.657491 -0.285377 7 1 0 -1.923763 1.085856 -1.071265 8 6 0 -0.509610 1.409040 0.482052 9 1 0 -0.054121 1.055798 1.403189 10 1 0 -0.429479 2.483248 0.358007 11 6 0 1.523280 -0.585737 -0.288189 12 1 0 2.010768 -1.183878 0.477981 13 1 0 1.330518 -1.150121 -1.195959 14 6 0 1.464116 0.738818 -0.221648 15 1 0 1.217908 1.377531 -1.063517 16 1 0 1.883392 1.293454 0.614835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786373 3.7936094 2.4058381 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 143.9611055029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000008 0.006325 -0.005941 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111390108142 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020104193 -0.008465417 -0.019179594 2 1 0.000283802 0.000335270 -0.002306989 3 1 0.000678175 0.000040756 -0.000402830 4 6 -0.024657633 0.018786926 -0.000259295 5 1 0.000006836 0.000102052 0.000104212 6 6 0.024862018 0.017676159 0.000458501 7 1 -0.000036452 0.000094578 0.000055445 8 6 -0.020436220 -0.007248344 -0.020683667 9 1 -0.000355241 0.000200290 -0.002004765 10 1 -0.000261662 0.000363822 -0.001886608 11 6 0.025040488 -0.009948194 0.023392372 12 1 -0.000131187 0.000215392 0.000108663 13 1 -0.001449364 0.000623182 -0.000719686 14 6 -0.025401910 -0.013615393 0.021362274 15 1 0.001582889 0.000568074 0.001624985 16 1 0.000171266 0.000270848 0.000336984 ------------------------------------------------------------------- Cartesian Forces: Max 0.025401910 RMS 0.011380307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030248269 RMS 0.005382619 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.14D-03 DEPred=-9.81D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 3.2412D+00 1.1921D+00 Trust test= 1.16D+00 RLast= 3.97D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00832 0.01555 0.02078 0.02466 0.02569 Eigenvalues --- 0.02778 0.03638 0.03885 0.04027 0.04442 Eigenvalues --- 0.04993 0.05291 0.06867 0.08156 0.08459 Eigenvalues --- 0.09566 0.09645 0.10265 0.11109 0.11760 Eigenvalues --- 0.12222 0.12714 0.14146 0.15688 0.15839 Eigenvalues --- 0.18594 0.30317 0.31032 0.31752 0.34125 Eigenvalues --- 0.34286 0.34656 0.35754 0.35795 0.35951 Eigenvalues --- 0.371551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.67170557D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.25869 -0.25869 Iteration 1 RMS(Cart)= 0.00908146 RMS(Int)= 0.00014011 Iteration 2 RMS(Cart)= 0.00007094 RMS(Int)= 0.00011716 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011716 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000799 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000895 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000955 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04912 -0.00014 -0.00060 0.00000 -0.00061 2.04851 R2 2.05473 0.00078 -0.00071 0.00089 0.00016 2.05489 R3 2.52324 0.02340 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01217 0.00000 0.00000 0.00000 4.15703 R5 4.55864 0.00653 0.03298 -0.01449 0.01852 4.57716 R6 4.36647 0.00551 0.02893 -0.00681 0.02216 4.38864 R7 2.05885 0.00011 0.00012 0.00017 0.00029 2.05914 R8 2.77468 -0.01033 0.00000 0.00000 0.00000 2.77468 R9 2.05862 0.00011 -0.00004 0.00024 0.00020 2.05882 R10 2.52325 0.02288 0.00000 0.00000 0.00000 2.52325 R11 2.05342 0.00107 -0.00104 -0.00011 -0.00112 2.05230 R12 2.04905 -0.00006 -0.00061 0.00022 -0.00039 2.04866 R13 4.15739 0.01294 0.00000 0.00000 0.00000 4.15739 R14 4.38078 0.00762 0.03521 -0.00115 0.03423 4.41501 R15 4.24479 0.00552 0.03037 0.00442 0.03490 4.27969 R16 5.27982 0.00052 0.05383 0.00471 0.05839 5.33821 R17 2.05488 -0.00027 -0.00005 -0.00098 -0.00103 2.05385 R18 2.05254 -0.00101 -0.00079 0.00086 0.00006 2.05260 R19 2.50869 0.03025 0.00000 0.00000 0.00000 2.50869 R20 2.05043 -0.00091 -0.00079 0.00009 -0.00063 2.04980 R21 2.05548 -0.00041 -0.00066 -0.00110 -0.00176 2.05371 A1 1.97524 0.00030 -0.00018 -0.00256 -0.00312 1.97212 A2 2.13666 0.00066 -0.00165 -0.00299 -0.00478 2.13189 A3 1.48014 0.00139 0.00101 0.02262 0.02363 1.50377 A4 2.15029 -0.00094 -0.00006 0.00141 0.00122 2.15151 A5 1.88561 -0.00386 0.01193 -0.00205 0.00984 1.89545 A6 1.54247 0.00234 -0.00323 -0.00146 -0.00470 1.53777 A7 1.22943 0.00353 -0.01255 0.00291 -0.00965 1.21978 A8 2.13118 -0.00143 0.00174 -0.00184 -0.00007 2.13111 A9 2.11526 0.00290 -0.00323 0.00398 0.00066 2.11592 A10 2.02291 -0.00136 0.00113 -0.00194 -0.00077 2.02213 A11 2.02366 -0.00149 0.00120 -0.00193 -0.00070 2.02295 A12 2.11366 0.00312 -0.00329 0.00471 0.00134 2.11500 A13 2.13166 -0.00151 0.00178 -0.00215 -0.00032 2.13134 A14 2.15705 -0.00069 0.00042 0.00002 0.00043 2.15748 A15 2.13620 0.00048 -0.00074 -0.00231 -0.00313 2.13307 A16 1.62264 0.00207 -0.00481 -0.00593 -0.01072 1.61193 A17 1.96932 0.00036 -0.00146 -0.00108 -0.00297 1.96635 A18 1.45265 0.00163 0.00104 0.01904 0.02010 1.47274 A19 1.28284 0.00391 -0.01323 -0.00192 -0.01517 1.26767 A20 1.22214 0.00123 -0.01025 0.00226 -0.00791 1.21423 A21 2.00402 -0.00279 0.01546 -0.00715 0.00838 2.01241 A22 1.68480 0.00025 -0.00265 0.00873 0.00611 1.69090 A23 1.96342 0.00014 0.00208 0.00381 0.00611 1.96952 A24 2.13352 0.00166 0.00211 0.00425 0.00628 2.13980 A25 2.15607 -0.00119 -0.00464 -0.00836 -0.01313 2.14294 A26 1.14596 0.00311 -0.01431 0.00630 -0.00807 1.13789 A27 1.77949 -0.00048 -0.00280 0.00059 -0.00217 1.77732 A28 1.19426 0.00152 -0.01276 0.00550 -0.00720 1.18705 A29 2.16343 -0.00075 -0.00428 -0.00799 -0.01241 2.15103 A30 2.12955 0.00133 0.00174 0.00385 0.00547 2.13502 A31 1.96490 0.00001 0.00230 0.00355 0.00611 1.97102 A32 1.22367 0.00311 -0.01532 0.00050 -0.01488 1.20879 D1 1.69726 -0.00016 0.00466 0.02424 0.02894 1.72620 D2 -1.65864 0.00007 -0.00604 0.00295 -0.00302 -1.66166 D3 0.09062 -0.00015 -0.00162 0.00024 -0.00133 0.08929 D4 0.01830 -0.00120 -0.00508 -0.01846 -0.02350 -0.00520 D5 -2.93801 -0.00183 -0.00269 -0.01960 -0.02220 -2.96021 D6 -2.88956 -0.00138 0.00644 0.00464 0.01102 -2.87854 D7 0.43732 -0.00201 0.00882 0.00350 0.01232 0.44963 D8 1.46348 0.00189 -0.00580 0.00783 0.00204 1.46552 D9 -1.49283 0.00126 -0.00341 0.00669 0.00334 -1.48949 D10 -2.16749 -0.00060 0.00131 -0.00411 -0.00302 -2.17051 D11 -0.20045 0.00001 0.00171 0.00024 0.00192 -0.19853 D12 1.97310 -0.00085 0.00266 0.00081 0.00331 1.97641 D13 -2.06718 -0.00135 0.00614 -0.00611 0.00031 -2.06686 D14 -0.21216 -0.00005 0.00142 0.00078 0.00215 -0.21000 D15 2.08693 -0.00293 0.00234 -0.00733 -0.00493 2.08200 D16 2.97799 0.00043 -0.00116 0.00017 -0.00106 2.97694 D17 0.01303 -0.00013 0.00061 -0.00351 -0.00294 0.01010 D18 0.01076 -0.00012 0.00100 -0.00087 0.00010 0.01086 D19 -2.95420 -0.00068 0.00276 -0.00455 -0.00178 -2.95598 D20 -0.43437 0.00232 -0.01008 -0.00161 -0.01171 -0.44608 D21 2.93968 0.00149 0.00100 0.01732 0.01826 2.95794 D22 1.47595 -0.00175 0.00281 -0.00151 0.00119 1.47714 D23 2.89491 0.00168 -0.00811 -0.00560 -0.01368 2.88123 D24 -0.01422 0.00084 0.00297 0.01333 0.01628 0.00206 D25 -1.47795 -0.00239 0.00479 -0.00550 -0.00079 -1.47874 D26 1.65031 -0.00046 0.00604 -0.00148 0.00450 1.65481 D27 -1.70394 0.00034 -0.00405 -0.01896 -0.02299 -1.72693 D28 -1.85913 0.00075 -0.00373 -0.00628 -0.00985 -1.86897 D29 2.28984 0.00051 -0.00348 -0.00433 -0.00749 2.28235 D30 -1.96397 0.00266 -0.00388 0.00086 -0.00308 -1.96705 D31 2.22600 0.00104 -0.00605 -0.00318 -0.00962 2.21638 D32 0.09832 -0.00009 -0.00124 -0.00018 -0.00135 0.09697 D33 1.45154 0.00047 -0.00708 0.00157 -0.00538 1.44616 D34 -1.94698 0.00331 -0.00856 0.00116 -0.00720 -1.95418 D35 -0.04718 -0.00010 0.00140 0.00111 0.00254 -0.04463 D36 -2.19182 0.00444 -0.01602 0.00557 -0.01035 -2.20218 D37 1.20751 0.00144 -0.01518 0.00801 -0.00718 1.20033 D38 -1.27707 -0.00154 0.01532 -0.00662 0.00873 -1.26835 D39 2.86147 0.00300 -0.00211 -0.00216 -0.00417 2.85730 D40 -0.02238 0.00000 -0.00126 0.00028 -0.00100 -0.02338 D41 2.14579 -0.00438 0.01708 -0.00586 0.01115 2.15693 D42 0.00114 0.00017 -0.00034 -0.00140 -0.00175 -0.00061 D43 -2.88271 -0.00284 0.00050 0.00104 0.00142 -2.88129 D44 1.92455 -0.00352 0.01044 -0.00119 0.00900 1.93355 D45 -1.45331 -0.00058 0.00970 -0.00320 0.00632 -1.44699 Item Value Threshold Converged? Maximum Force 0.001361 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.035174 0.001800 NO RMS Displacement 0.009098 0.001200 NO Predicted change in Energy=-1.813676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565504 -0.480467 -0.307294 2 1 0 2.635061 -0.516283 -0.134454 3 1 0 1.172185 -1.402553 -0.728600 4 6 0 0.879975 0.665122 -0.283871 5 1 0 1.359673 1.623081 -0.085015 6 6 0 -0.588254 0.674135 -0.294786 7 1 0 -1.059698 1.639464 -0.113554 8 6 0 -1.286411 -0.463834 -0.316980 9 1 0 -0.902359 -1.397086 -0.718234 10 1 0 -2.358518 -0.487327 -0.157870 11 6 0 0.804669 -1.351552 1.563935 12 1 0 1.440246 -2.192828 1.300233 13 1 0 1.337430 -0.573002 2.102296 14 6 0 -0.520512 -1.412997 1.513998 15 1 0 -1.168042 -0.694461 2.004917 16 1 0 -1.049021 -2.303891 1.185252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084025 0.000000 3 H 1.087401 1.810661 0.000000 4 C 1.335242 2.120936 2.135053 0.000000 5 H 2.125250 2.491172 3.099003 1.089651 0.000000 6 C 2.443754 3.439849 2.756805 1.468297 2.176906 7 H 3.379842 4.277725 3.822755 2.177311 2.419595 8 C 2.851979 3.926068 2.663704 2.443126 3.377984 9 H 2.664471 3.691877 2.074576 2.760088 3.826116 10 H 3.926872 4.993718 3.691780 3.439746 4.275988 11 C 2.199808 2.632971 2.322367 2.736243 3.446085 12 H 2.352023 2.509325 2.193753 3.315292 4.060365 13 H 2.422128 2.586526 2.954562 2.726904 3.099614 14 C 2.922016 3.671394 2.809729 3.084197 3.912762 15 H 3.586696 4.367179 3.667448 3.358778 4.015988 16 H 3.519703 4.302282 3.067409 3.833326 4.778755 6 7 8 9 10 6 C 0.000000 7 H 1.089479 0.000000 8 C 1.335249 2.125239 0.000000 9 H 2.137271 3.100166 1.086030 0.000000 10 H 2.121692 2.492416 1.084105 1.806120 0.000000 11 C 3.081961 3.903333 2.949322 2.850318 3.703680 12 H 3.857249 4.789047 3.611019 3.192994 4.411962 13 H 3.318073 3.943503 3.570624 3.694747 4.333096 14 C 2.762681 3.501023 2.199998 2.264712 2.651467 15 H 2.738219 3.153865 2.336323 2.824858 2.477456 16 H 3.357300 4.151754 2.387230 2.113544 2.611258 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.086189 1.810446 0.000000 14 C 1.327544 2.120944 2.122176 0.000000 15 H 2.125517 3.089474 2.510303 1.084708 0.000000 16 H 2.118140 2.494395 3.087409 1.086779 1.810050 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 -0.349355 -1.434487 0.523377 2 1 0 -0.158008 -2.497631 0.432707 3 1 0 0.030172 -1.012148 1.450755 4 6 0 -1.210656 -0.797108 -0.273355 5 1 0 -1.762417 -1.312033 -1.059326 6 6 0 -1.291384 0.668882 -0.289246 7 1 0 -1.903672 1.103358 -1.078738 8 6 0 -0.497769 1.413364 0.484583 9 1 0 -0.061175 1.060093 1.414124 10 1 0 -0.422093 2.488701 0.369669 11 6 0 1.518292 -0.597677 -0.283344 12 1 0 1.990951 -1.203070 0.485639 13 1 0 1.329847 -1.150775 -1.198974 14 6 0 1.469837 0.727527 -0.221212 15 1 0 1.240144 1.354897 -1.075752 16 1 0 1.882465 1.285601 0.615077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3671486 3.7991870 2.4087800 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 143.9404573396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000298 0.001600 0.004266 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111140414800 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020426546 -0.008074132 -0.021074969 2 1 0.000334988 -0.000153988 -0.001072305 3 1 0.000300349 -0.000039306 0.000511208 4 6 -0.025436264 0.018927641 0.000271488 5 1 0.000026685 0.000036214 0.000085862 6 6 0.025415185 0.018024972 0.000712110 7 1 -0.000048749 0.000055090 0.000166630 8 6 -0.020688104 -0.006930491 -0.021995716 9 1 0.000110781 -0.000187681 -0.001073129 10 1 -0.000307408 0.000063918 -0.000895502 11 6 0.025454901 -0.009748056 0.023010875 12 1 -0.000232880 0.000209302 0.000159005 13 1 -0.000426636 0.000513545 -0.001025059 14 6 -0.025617953 -0.013318519 0.020754527 15 1 0.000571161 0.000563503 0.001047703 16 1 0.000117396 0.000057987 0.000417272 ------------------------------------------------------------------- Cartesian Forces: Max 0.025617953 RMS 0.011553612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030963332 RMS 0.005438750 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.50D-04 DEPred=-1.81D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 3.2412D+00 3.5202D-01 Trust test= 1.38D+00 RLast= 1.17D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00937 0.01557 0.02077 0.02444 0.02565 Eigenvalues --- 0.02650 0.02992 0.03631 0.04018 0.04144 Eigenvalues --- 0.04985 0.05247 0.06759 0.08034 0.08366 Eigenvalues --- 0.09456 0.09676 0.10059 0.11200 0.11595 Eigenvalues --- 0.12217 0.12773 0.14112 0.15691 0.15851 Eigenvalues --- 0.18566 0.30274 0.31004 0.31744 0.34131 Eigenvalues --- 0.34287 0.34663 0.35711 0.35802 0.35950 Eigenvalues --- 0.373571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.21809327D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.97911 -1.17310 0.19399 Iteration 1 RMS(Cart)= 0.00880906 RMS(Int)= 0.00009581 Iteration 2 RMS(Cart)= 0.00007361 RMS(Int)= 0.00006441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006441 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04851 0.00016 -0.00014 0.00027 0.00013 2.04864 R2 2.05489 0.00069 0.00069 -0.00022 0.00050 2.05539 R3 2.52324 0.02386 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01199 0.00000 0.00000 0.00001 4.15704 R5 4.57716 0.00621 -0.00660 -0.00710 -0.01370 4.56346 R6 4.38864 0.00516 0.00000 -0.00378 -0.00380 4.38484 R7 2.05914 0.00006 0.00020 0.00053 0.00073 2.05987 R8 2.77468 -0.01047 0.00000 0.00000 0.00000 2.77468 R9 2.05882 0.00010 0.00022 0.00064 0.00086 2.05968 R10 2.52325 0.02330 0.00000 0.00000 0.00000 2.52325 R11 2.05230 0.00136 -0.00031 0.00063 0.00030 2.05260 R12 2.04866 0.00017 0.00008 0.00012 0.00020 2.04886 R13 4.15739 0.01283 0.00000 0.00000 0.00001 4.15740 R14 4.41501 0.00721 0.00711 0.00458 0.01165 4.42666 R15 4.27969 0.00519 0.01139 0.00566 0.01699 4.29668 R16 5.33821 0.00024 0.01680 0.01088 0.02774 5.36595 R17 2.05385 -0.00034 -0.00097 -0.00120 -0.00217 2.05168 R18 2.05260 -0.00086 0.00066 0.00049 0.00114 2.05374 R19 2.50869 0.03096 0.00000 0.00000 0.00000 2.50870 R20 2.04980 -0.00054 -0.00002 0.00076 0.00072 2.05052 R21 2.05371 -0.00023 -0.00123 -0.00081 -0.00204 2.05168 A1 1.97212 0.00029 -0.00292 -0.00272 -0.00571 1.96641 A2 2.13189 0.00099 -0.00344 0.00282 -0.00075 2.13114 A3 1.50377 0.00070 0.02238 0.00311 0.02553 1.52930 A4 2.15151 -0.00108 0.00123 0.00095 0.00217 2.15368 A5 1.89545 -0.00389 0.00069 -0.00089 -0.00017 1.89528 A6 1.53777 0.00244 -0.00217 -0.00540 -0.00756 1.53021 A7 1.21978 0.00360 -0.00004 0.00167 0.00162 1.22140 A8 2.13111 -0.00143 -0.00137 0.00073 -0.00070 2.13042 A9 2.11592 0.00280 0.00307 -0.00134 0.00183 2.11775 A10 2.02213 -0.00124 -0.00160 0.00101 -0.00064 2.02150 A11 2.02295 -0.00133 -0.00159 0.00091 -0.00072 2.02223 A12 2.11500 0.00290 0.00378 -0.00144 0.00241 2.11741 A13 2.13134 -0.00145 -0.00165 0.00070 -0.00099 2.13035 A14 2.15748 -0.00074 0.00010 0.00014 0.00014 2.15762 A15 2.13307 0.00071 -0.00251 0.00127 -0.00125 2.13182 A16 1.61193 0.00228 -0.00689 -0.00846 -0.01536 1.59656 A17 1.96635 0.00033 -0.00181 -0.00080 -0.00264 1.96371 A18 1.47274 0.00096 0.01890 0.00324 0.02216 1.49490 A19 1.26767 0.00397 -0.00493 -0.00253 -0.00745 1.26021 A20 1.21423 0.00136 -0.00006 -0.00027 -0.00038 1.21385 A21 2.01241 -0.00289 -0.00338 -0.00343 -0.00684 2.00557 A22 1.69090 -0.00015 0.00796 0.00040 0.00828 1.69919 A23 1.96952 -0.00012 0.00442 0.00137 0.00563 1.97515 A24 2.13980 0.00126 0.00457 0.00046 0.00507 2.14487 A25 2.14294 -0.00049 -0.00938 -0.00079 -0.01006 2.13288 A26 1.13789 0.00315 0.00283 0.00309 0.00595 1.14384 A27 1.77732 -0.00067 -0.00002 -0.00492 -0.00496 1.77236 A28 1.18705 0.00159 0.00251 0.00211 0.00461 1.19166 A29 2.15103 -0.00012 -0.00894 -0.00138 -0.01028 2.14075 A30 2.13502 0.00106 0.00405 0.00064 0.00477 2.13980 A31 1.97102 -0.00032 0.00426 0.00099 0.00512 1.97614 A32 1.20879 0.00319 -0.00309 -0.00203 -0.00511 1.20368 D1 1.72620 -0.00090 0.02484 0.00121 0.02595 1.75215 D2 -1.66166 0.00015 0.00158 0.00617 0.00769 -1.65396 D3 0.08929 -0.00006 -0.00009 -0.00097 -0.00113 0.08816 D4 -0.00520 -0.00068 -0.01920 -0.00119 -0.02040 -0.02560 D5 -2.96021 -0.00144 -0.01972 -0.00392 -0.02367 -2.98388 D6 -2.87854 -0.00169 0.00596 -0.00582 0.00014 -2.87839 D7 0.44963 -0.00245 0.00544 -0.00854 -0.00313 0.44651 D8 1.46552 0.00159 0.00635 -0.00121 0.00511 1.47063 D9 -1.48949 0.00084 0.00583 -0.00393 0.00184 -1.48765 D10 -2.17051 -0.00043 -0.00394 0.00445 0.00055 -2.16996 D11 -0.19853 -0.00016 0.00060 0.00256 0.00324 -0.19529 D12 1.97641 -0.00112 0.00125 0.00133 0.00263 1.97904 D13 -2.06686 -0.00133 -0.00430 0.00067 -0.00384 -2.07070 D14 -0.21000 -0.00022 0.00104 0.00297 0.00409 -0.20591 D15 2.08200 -0.00261 -0.00658 0.00030 -0.00630 2.07569 D16 2.97694 0.00052 -0.00017 0.00008 -0.00008 2.97685 D17 0.01010 -0.00011 -0.00333 -0.00106 -0.00441 0.00569 D18 0.01086 -0.00014 -0.00065 -0.00247 -0.00313 0.00773 D19 -2.95598 -0.00076 -0.00381 -0.00361 -0.00746 -2.96344 D20 -0.44608 0.00270 -0.00390 0.00694 0.00304 -0.44303 D21 2.95794 0.00120 0.01712 0.00406 0.02120 2.97913 D22 1.47714 -0.00135 -0.00095 0.00557 0.00465 1.48178 D23 2.88123 0.00199 -0.00732 0.00572 -0.00161 2.87962 D24 0.00206 0.00049 0.01371 0.00284 0.01654 0.01860 D25 -1.47874 -0.00206 -0.00436 0.00436 -0.00001 -1.47875 D26 1.65481 -0.00051 -0.00012 -0.00410 -0.00418 1.65063 D27 -1.72693 0.00093 -0.01948 -0.00119 -0.02064 -1.74757 D28 -1.86897 0.00106 -0.00684 -0.00613 -0.01315 -1.88212 D29 2.28235 0.00057 -0.00472 -0.00813 -0.01282 2.26953 D30 -1.96705 0.00250 -0.00010 -0.00552 -0.00573 -1.97278 D31 2.21638 0.00112 -0.00488 -0.00792 -0.01260 2.20378 D32 0.09697 -0.00001 -0.00039 -0.00129 -0.00176 0.09520 D33 1.44616 0.00058 0.00004 -0.00219 -0.00229 1.44386 D34 -1.95418 0.00344 -0.00063 0.00213 0.00132 -1.95286 D35 -0.04463 -0.00005 0.00144 0.00193 0.00339 -0.04125 D36 -2.20218 0.00444 0.00188 0.00287 0.00476 -2.19742 D37 1.20033 0.00144 0.00435 0.00149 0.00588 1.20621 D38 -1.26835 -0.00145 -0.00294 0.00204 -0.00095 -1.26929 D39 2.85730 0.00304 -0.00250 0.00298 0.00042 2.85772 D40 -0.02338 0.00004 -0.00003 0.00160 0.00155 -0.02183 D41 2.15693 -0.00436 -0.00190 -0.00281 -0.00468 2.15225 D42 -0.00061 0.00013 -0.00146 -0.00187 -0.00331 -0.00392 D43 -2.88129 -0.00287 0.00102 -0.00324 -0.00218 -2.88347 D44 1.93355 -0.00366 0.00099 -0.00098 0.00009 1.93364 D45 -1.44699 -0.00072 -0.00108 0.00027 -0.00073 -1.44772 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.037635 0.001800 NO RMS Displacement 0.008807 0.001200 NO Predicted change in Energy=-7.888092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569785 -0.480349 -0.305283 2 1 0 2.642923 -0.509588 -0.154370 3 1 0 1.180458 -1.404314 -0.726866 4 6 0 0.880088 0.662630 -0.277201 5 1 0 1.357726 1.621948 -0.077819 6 6 0 -0.588160 0.669009 -0.287233 7 1 0 -1.060745 1.633509 -0.101867 8 6 0 -1.286971 -0.468349 -0.318326 9 1 0 -0.902767 -1.399379 -0.724994 10 1 0 -2.361827 -0.489008 -0.177725 11 6 0 0.802637 -1.354406 1.561981 12 1 0 1.438011 -2.195082 1.300610 13 1 0 1.330866 -0.569045 2.096111 14 6 0 -0.522923 -1.411125 1.516726 15 1 0 -1.157342 -0.682517 2.010745 16 1 0 -1.059831 -2.298413 1.195484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084092 0.000000 3 H 1.087667 1.807510 0.000000 4 C 1.335242 2.120559 2.136511 0.000000 5 H 2.125173 2.490189 3.100153 1.090038 0.000000 6 C 2.445011 3.441896 2.760427 1.468297 2.176791 7 H 3.380748 4.279343 3.826484 2.177196 2.418618 8 C 2.856811 3.933530 2.670420 2.444781 3.379587 9 H 2.671008 3.699900 2.083231 2.762421 3.828456 10 H 3.933690 5.004847 3.699611 3.441828 4.277989 11 C 2.199811 2.654474 2.320358 2.730755 3.443219 12 H 2.352991 2.531733 2.191417 3.311689 4.059093 13 H 2.414880 2.605704 2.947796 2.711612 3.086608 14 C 2.926685 3.691600 2.816959 3.080109 3.908829 15 H 3.583585 4.377174 3.671623 3.345929 3.999779 16 H 3.531648 4.328093 3.084435 3.834040 4.778610 6 7 8 9 10 6 C 0.000000 7 H 1.089934 0.000000 8 C 1.335248 2.125050 0.000000 9 H 2.137485 3.100266 1.086190 0.000000 10 H 2.121058 2.490712 1.084209 1.804753 0.000000 11 C 3.073779 3.894639 2.947391 2.853187 3.713397 12 H 3.850927 4.782136 3.609445 3.196163 4.419834 13 H 3.300875 3.924558 3.562685 3.692859 4.337363 14 C 2.754175 3.489826 2.200002 2.273703 2.665151 15 H 2.726040 3.136309 2.342486 2.839537 2.505520 16 H 3.350600 4.140426 2.385864 2.126304 2.618175 11 12 13 14 15 11 C 0.000000 12 H 1.085703 0.000000 13 H 1.086791 1.813367 0.000000 14 C 1.327544 2.122865 2.116913 0.000000 15 H 2.119987 3.086747 2.492257 1.085087 0.000000 16 H 2.119966 2.502188 3.085008 1.085700 1.812533 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 -0.374250 -1.432954 0.521694 2 1 0 -0.220127 -2.503123 0.442697 3 1 0 0.013157 -1.021135 1.450855 4 6 0 -1.219501 -0.776848 -0.277021 5 1 0 -1.780118 -1.280312 -1.064685 6 6 0 -1.273238 0.690394 -0.291503 7 1 0 -1.874477 1.136390 -1.083687 8 6 0 -0.474141 1.421923 0.489008 9 1 0 -0.049202 1.060951 1.421174 10 1 0 -0.395140 2.498342 0.386106 11 6 0 1.506795 -0.620858 -0.279141 12 1 0 1.970070 -1.233999 0.487791 13 1 0 1.301565 -1.166258 -1.196492 14 6 0 1.480054 0.705246 -0.223385 15 1 0 1.256263 1.323172 -1.086807 16 1 0 1.903693 1.264554 0.605138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3538039 3.8099941 2.4119691 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 143.9416808168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000366 0.000481 0.008228 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111022648885 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020405328 -0.007883699 -0.022688210 2 1 0.000148316 -0.000282909 0.000007963 3 1 0.000044963 0.000095501 0.000753765 4 6 -0.025491923 0.018914309 0.000485622 5 1 -0.000016758 -0.000102764 0.000022577 6 6 0.025364010 0.018326072 0.000783171 7 1 0.000030666 -0.000097021 0.000136063 8 6 -0.020497856 -0.006811236 -0.023164018 9 1 0.000251938 -0.000212033 -0.000585689 10 1 -0.000138123 -0.000136021 -0.000045642 11 6 0.025515435 -0.009191832 0.023166001 12 1 -0.000106818 0.000007121 0.000077930 13 1 0.000219100 0.000004669 -0.000911726 14 6 -0.025612414 -0.012737956 0.020905594 15 1 -0.000106772 0.000225401 0.000754124 16 1 -0.000009092 -0.000117602 0.000302473 ------------------------------------------------------------------- Cartesian Forces: Max 0.025612414 RMS 0.011649714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031292597 RMS 0.005458662 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.18D-04 DEPred=-7.89D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 3.2412D+00 2.5578D-01 Trust test= 1.49D+00 RLast= 8.53D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00918 0.01517 0.01745 0.02104 0.02517 Eigenvalues --- 0.02585 0.03008 0.03651 0.04019 0.04054 Eigenvalues --- 0.04974 0.05222 0.06459 0.08036 0.08420 Eigenvalues --- 0.09294 0.09684 0.10020 0.11513 0.12172 Eigenvalues --- 0.12457 0.12789 0.14264 0.15705 0.15870 Eigenvalues --- 0.18576 0.30294 0.30975 0.31721 0.34186 Eigenvalues --- 0.34286 0.34668 0.35686 0.35800 0.35951 Eigenvalues --- 0.372361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.00264602D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.20031 -2.14972 1.10614 -0.15672 Iteration 1 RMS(Cart)= 0.00684582 RMS(Int)= 0.00006564 Iteration 2 RMS(Cart)= 0.00003900 RMS(Int)= 0.00005934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005934 Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04864 0.00016 0.00036 0.00002 0.00039 2.04902 R2 2.05539 0.00053 0.00002 -0.00010 -0.00013 2.05526 R3 2.52324 0.02382 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01200 0.00001 0.00000 0.00000 4.15704 R5 4.56346 0.00633 -0.01405 -0.00395 -0.01804 4.54542 R6 4.38484 0.00514 -0.00807 -0.00252 -0.01056 4.37428 R7 2.05987 -0.00009 0.00067 -0.00084 -0.00017 2.05970 R8 2.77468 -0.01053 0.00000 0.00000 0.00000 2.77468 R9 2.05968 -0.00008 0.00082 -0.00090 -0.00008 2.05960 R10 2.52325 0.02336 0.00000 0.00000 0.00000 2.52325 R11 2.05260 0.00128 0.00079 -0.00013 0.00070 2.05330 R12 2.04886 0.00013 0.00023 0.00009 0.00032 2.04918 R13 4.15740 0.01288 0.00001 0.00000 -0.00001 4.15739 R14 4.42666 0.00717 0.00281 0.00466 0.00753 4.43419 R15 4.29668 0.00509 0.00566 0.00393 0.00969 4.30636 R16 5.36595 0.00002 0.01047 0.00758 0.01794 5.38389 R17 2.05168 -0.00009 -0.00165 0.00059 -0.00106 2.05062 R18 2.05374 -0.00100 0.00082 -0.00059 0.00026 2.05400 R19 2.50870 0.03129 0.00000 0.00000 0.00000 2.50869 R20 2.05052 -0.00053 0.00098 -0.00028 0.00077 2.05128 R21 2.05168 0.00001 -0.00117 0.00046 -0.00071 2.05096 A1 1.96641 0.00049 -0.00400 -0.00018 -0.00403 1.96239 A2 2.13114 0.00102 0.00264 0.00039 0.00321 2.13435 A3 1.52930 0.00003 0.00882 -0.00075 0.00803 1.53733 A4 2.15368 -0.00119 0.00141 -0.00039 0.00102 2.15470 A5 1.89528 -0.00394 -0.00232 -0.00130 -0.00364 1.89164 A6 1.53021 0.00274 -0.00658 0.00259 -0.00399 1.52621 A7 1.22140 0.00362 0.00350 0.00111 0.00460 1.22601 A8 2.13042 -0.00134 0.00028 -0.00002 0.00033 2.13075 A9 2.11775 0.00260 -0.00038 -0.00051 -0.00104 2.11672 A10 2.02150 -0.00112 0.00065 0.00042 0.00113 2.02263 A11 2.02223 -0.00117 0.00053 0.00017 0.00076 2.02299 A12 2.11741 0.00259 -0.00037 -0.00041 -0.00090 2.11651 A13 2.13035 -0.00129 0.00020 0.00007 0.00033 2.13068 A14 2.15762 -0.00076 0.00001 -0.00062 -0.00052 2.15710 A15 2.13182 0.00083 0.00103 0.00073 0.00185 2.13367 A16 1.59656 0.00267 -0.01118 -0.00141 -0.01260 1.58396 A17 1.96371 0.00032 -0.00123 -0.00024 -0.00143 1.96228 A18 1.49490 0.00034 0.00815 0.00016 0.00834 1.50324 A19 1.26021 0.00404 -0.00256 -0.00170 -0.00430 1.25592 A20 1.21385 0.00146 0.00084 0.00149 0.00238 1.21623 A21 2.00557 -0.00284 -0.00681 -0.00209 -0.00886 1.99671 A22 1.69919 -0.00057 0.00254 0.00156 0.00413 1.70332 A23 1.97515 -0.00033 0.00222 -0.00016 0.00220 1.97735 A24 2.14487 0.00094 0.00139 -0.00085 0.00051 2.14538 A25 2.13288 0.00005 -0.00242 0.00062 -0.00192 2.13096 A26 1.14384 0.00311 0.00613 0.00174 0.00784 1.15169 A27 1.77236 -0.00084 -0.00560 -0.00266 -0.00825 1.76411 A28 1.19166 0.00155 0.00464 0.00246 0.00716 1.19882 A29 2.14075 0.00040 -0.00315 0.00062 -0.00258 2.13817 A30 2.13980 0.00086 0.00159 -0.00049 0.00106 2.14086 A31 1.97614 -0.00061 0.00174 -0.00071 0.00112 1.97726 A32 1.20368 0.00323 -0.00128 -0.00201 -0.00333 1.20035 D1 1.75215 -0.00157 0.00650 -0.00010 0.00644 1.75859 D2 -1.65396 -0.00012 0.00844 -0.00078 0.00769 -1.64627 D3 0.08816 -0.00001 -0.00108 0.00142 0.00039 0.08856 D4 -0.02560 -0.00031 -0.00525 -0.00114 -0.00641 -0.03202 D5 -2.98388 -0.00111 -0.00896 -0.00043 -0.00939 -2.99328 D6 -2.87839 -0.00177 -0.00639 -0.00030 -0.00669 -2.88509 D7 0.44651 -0.00257 -0.01010 0.00041 -0.00967 0.43684 D8 1.47063 0.00137 0.00068 -0.00043 0.00028 1.47091 D9 -1.48765 0.00057 -0.00303 0.00028 -0.00270 -1.49035 D10 -2.16996 -0.00042 0.00432 -0.00246 0.00184 -2.16812 D11 -0.19529 -0.00028 0.00310 -0.00303 -0.00001 -0.19530 D12 1.97904 -0.00124 0.00162 -0.00271 -0.00108 1.97796 D13 -2.07070 -0.00125 -0.00119 -0.00400 -0.00503 -2.07573 D14 -0.20591 -0.00037 0.00373 -0.00311 0.00052 -0.20539 D15 2.07569 -0.00234 -0.00147 -0.00240 -0.00391 2.07178 D16 2.97685 0.00057 0.00020 -0.00199 -0.00181 2.97504 D17 0.00569 -0.00006 -0.00214 -0.00089 -0.00302 0.00266 D18 0.00773 -0.00012 -0.00326 -0.00129 -0.00455 0.00318 D19 -2.96344 -0.00075 -0.00559 -0.00018 -0.00576 -2.96920 D20 -0.44303 0.00281 0.00866 -0.00058 0.00807 -0.43497 D21 2.97913 0.00096 0.00871 0.00004 0.00873 2.98786 D22 1.48178 -0.00110 0.00615 0.00076 0.00686 1.48864 D23 2.87962 0.00209 0.00615 0.00059 0.00675 2.88637 D24 0.01860 0.00024 0.00620 0.00121 0.00741 0.02601 D25 -1.47875 -0.00182 0.00364 0.00192 0.00554 -1.47321 D26 1.65063 -0.00028 -0.00563 0.00109 -0.00461 1.64603 D27 -1.74757 0.00151 -0.00540 0.00067 -0.00475 -1.75231 D28 -1.88212 0.00127 -0.00870 -0.00254 -0.01114 -1.89326 D29 2.26953 0.00065 -0.01039 -0.00337 -0.01372 2.25581 D30 -1.97278 0.00239 -0.00631 -0.00381 -0.01005 -1.98284 D31 2.20378 0.00118 -0.00966 -0.00420 -0.01398 2.18980 D32 0.09520 0.00005 -0.00158 0.00146 -0.00004 0.09516 D33 1.44386 0.00066 -0.00193 0.00242 0.00054 1.44440 D34 -1.95286 0.00354 0.00324 0.00065 0.00394 -1.94892 D35 -0.04125 0.00001 0.00250 0.00242 0.00488 -0.03636 D36 -2.19742 0.00438 0.00584 0.00079 0.00659 -2.19083 D37 1.20621 0.00134 0.00469 0.00373 0.00836 1.21457 D38 -1.26929 -0.00129 -0.00014 -0.00044 -0.00056 -1.26985 D39 2.85772 0.00308 0.00319 -0.00207 0.00115 2.85887 D40 -0.02183 0.00004 0.00204 0.00087 0.00292 -0.01891 D41 2.15225 -0.00424 -0.00585 0.00138 -0.00448 2.14777 D42 -0.00392 0.00013 -0.00252 -0.00025 -0.00277 -0.00669 D43 -2.88347 -0.00291 -0.00367 0.00269 -0.00101 -2.88448 D44 1.93364 -0.00370 -0.00212 0.00082 -0.00136 1.93228 D45 -1.44772 -0.00073 -0.00100 -0.00186 -0.00293 -1.45065 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.023511 0.001800 NO RMS Displacement 0.006858 0.001200 NO Predicted change in Energy=-1.390468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.570318 -0.478840 -0.305761 2 1 0 2.644818 -0.510399 -0.163803 3 1 0 1.179496 -1.403740 -0.723719 4 6 0 0.879646 0.663401 -0.272158 5 1 0 1.356547 1.622580 -0.070844 6 6 0 -0.588611 0.667053 -0.282266 7 1 0 -1.063769 1.629009 -0.090608 8 6 0 -1.284214 -0.471988 -0.322379 9 1 0 -0.894133 -1.400588 -0.729997 10 1 0 -2.360193 -0.497872 -0.190167 11 6 0 0.801246 -1.355632 1.559430 12 1 0 1.432177 -2.199455 1.299777 13 1 0 1.332928 -0.567437 2.086190 14 6 0 -0.524691 -1.406666 1.518679 15 1 0 -1.152233 -0.670997 2.011910 16 1 0 -1.067404 -2.292909 1.205688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084297 0.000000 3 H 1.087598 1.805196 0.000000 4 C 1.335242 2.122588 2.137029 0.000000 5 H 2.125289 2.493569 3.101001 1.089947 0.000000 6 C 2.444299 3.443181 2.758491 1.468297 2.177469 7 H 3.380493 4.282060 3.825001 2.177664 2.420405 8 C 2.854588 3.932418 2.664414 2.444161 3.379956 9 H 2.665166 3.692856 2.073641 2.759703 3.826171 10 H 3.932256 5.005096 3.692516 3.442650 4.280737 11 C 2.199812 2.661335 2.314769 2.727151 3.440334 12 H 2.357403 2.542729 2.188960 3.312434 4.061068 13 H 2.405334 2.605144 2.935734 2.698561 3.074008 14 C 2.928908 3.698625 2.816489 3.076433 3.904096 15 H 3.580616 4.379168 3.668452 3.335584 3.986520 16 H 3.540183 4.339751 3.092215 3.835988 4.778716 6 7 8 9 10 6 C 0.000000 7 H 1.089892 0.000000 8 C 1.335248 2.125206 0.000000 9 H 2.137509 3.100975 1.086560 0.000000 10 H 2.122271 2.492839 1.084381 1.804341 0.000000 11 C 3.068355 3.887027 2.944685 2.849176 3.713695 12 H 3.847508 4.777033 3.604762 3.189026 4.415584 13 H 3.290268 3.912412 3.558053 3.685762 4.338868 14 C 2.747326 3.477891 2.199997 2.278830 2.667419 15 H 2.715013 3.117440 2.346471 2.849030 2.517594 16 H 3.347331 4.130597 2.386995 2.138489 2.615697 11 12 13 14 15 11 C 0.000000 12 H 1.085141 0.000000 13 H 1.086928 1.814326 0.000000 14 C 1.327544 2.122679 2.115921 0.000000 15 H 2.118854 3.085853 2.488426 1.085493 0.000000 16 H 2.120253 2.503096 3.084498 1.085324 1.813226 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 -0.394233 -1.428648 0.521642 2 1 0 -0.258038 -2.502034 0.450995 3 1 0 0.001515 -1.020138 1.448666 4 6 0 -1.226838 -0.760953 -0.280745 5 1 0 -1.792444 -1.256613 -1.069666 6 6 0 -1.259936 0.706915 -0.293546 7 1 0 -1.849393 1.163046 -1.088750 8 6 0 -0.456353 1.425137 0.494679 9 1 0 -0.038360 1.052996 1.426025 10 1 0 -0.365468 2.501662 0.401324 11 6 0 1.497567 -0.638697 -0.276004 12 1 0 1.956433 -1.253065 0.491801 13 1 0 1.278387 -1.185097 -1.189690 14 6 0 1.486533 0.687919 -0.227603 15 1 0 1.264964 1.301499 -1.095198 16 1 0 1.921968 1.247708 0.593956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3514699 3.8167645 2.4173962 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 143.9780301455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000202 0.000161 0.006314 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110979040565 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020540443 -0.007919886 -0.022960868 2 1 -0.000057015 -0.000029050 0.000300676 3 1 -0.000045908 0.000105129 0.000456607 4 6 -0.025147071 0.018783965 0.000377071 5 1 -0.000032486 -0.000087252 -0.000034340 6 6 0.025075770 0.018389296 0.000821364 7 1 0.000045496 -0.000086926 0.000010663 8 6 -0.020465136 -0.007032134 -0.023328920 9 1 0.000185613 -0.000111776 -0.000522605 10 1 0.000037798 -0.000043950 0.000157858 11 6 0.025422258 -0.009087030 0.023292990 12 1 0.000058430 -0.000103783 0.000017928 13 1 0.000351078 -0.000250921 -0.000630827 14 6 -0.025671782 -0.012407258 0.021258390 15 1 -0.000196745 0.000030431 0.000594160 16 1 -0.000100743 -0.000148852 0.000189854 ------------------------------------------------------------------- Cartesian Forces: Max 0.025671782 RMS 0.011650652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031477007 RMS 0.005469003 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -4.36D-05 DEPred=-1.39D-05 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 3.2412D+00 1.7192D-01 Trust test= 3.14D+00 RLast= 5.73D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00788 0.01001 0.01716 0.02111 0.02520 Eigenvalues --- 0.02588 0.03100 0.03669 0.03926 0.04023 Eigenvalues --- 0.04658 0.05013 0.06019 0.08098 0.08566 Eigenvalues --- 0.09321 0.09745 0.10013 0.11141 0.11861 Eigenvalues --- 0.12172 0.12906 0.14156 0.15711 0.15850 Eigenvalues --- 0.18555 0.30326 0.30951 0.31723 0.34088 Eigenvalues --- 0.34286 0.34711 0.35793 0.35907 0.35951 Eigenvalues --- 0.371621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.78221546D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.17069 -4.08192 3.34213 -1.66582 0.23492 Iteration 1 RMS(Cart)= 0.00749957 RMS(Int)= 0.00008851 Iteration 2 RMS(Cart)= 0.00005136 RMS(Int)= 0.00008036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008036 Iteration 1 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000490 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000545 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 -0.00002 0.00027 -0.00039 -0.00012 2.04891 R2 2.05526 0.00064 -0.00037 0.00046 0.00014 2.05540 R3 2.52324 0.02367 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01211 -0.00001 0.00000 -0.00001 4.15703 R5 4.54542 0.00654 -0.01643 -0.00405 -0.02038 4.52504 R6 4.37428 0.00524 -0.01023 -0.00238 -0.01265 4.36163 R7 2.05970 -0.00010 -0.00146 0.00067 -0.00079 2.05891 R8 2.77468 -0.01035 0.00000 0.00000 0.00000 2.77468 R9 2.05960 -0.00009 -0.00149 0.00077 -0.00073 2.05887 R10 2.52325 0.02334 0.00000 0.00000 0.00000 2.52325 R11 2.05330 0.00119 0.00029 0.00048 0.00075 2.05405 R12 2.04918 -0.00002 0.00033 -0.00043 -0.00010 2.04908 R13 4.15739 0.01299 -0.00003 0.00000 0.00000 4.15739 R14 4.43419 0.00720 0.01109 0.00376 0.01486 4.44905 R15 4.30636 0.00506 0.01091 0.00388 0.01471 4.32107 R16 5.38389 -0.00012 0.02059 0.00710 0.02781 5.41170 R17 2.05062 0.00011 0.00041 -0.00016 0.00025 2.05087 R18 2.05400 -0.00098 -0.00080 0.00041 -0.00042 2.05357 R19 2.50869 0.03148 0.00000 0.00000 0.00000 2.50869 R20 2.05128 -0.00060 0.00012 0.00050 0.00054 2.05182 R21 2.05096 0.00012 0.00043 -0.00007 0.00036 2.05132 A1 1.96239 0.00073 -0.00213 0.00109 -0.00126 1.96113 A2 2.13435 0.00084 0.00307 -0.00053 0.00227 2.13662 A3 1.53733 -0.00014 0.00152 -0.00222 -0.00065 1.53667 A4 2.15470 -0.00127 -0.00015 -0.00027 -0.00043 2.15427 A5 1.89164 -0.00399 -0.00434 -0.00111 -0.00544 1.88620 A6 1.52621 0.00295 0.00200 0.00189 0.00394 1.53015 A7 1.22601 0.00363 0.00448 0.00101 0.00549 1.23149 A8 2.13075 -0.00132 0.00037 0.00017 0.00046 2.13121 A9 2.11672 0.00263 -0.00189 0.00024 -0.00146 2.11525 A10 2.02263 -0.00118 0.00155 -0.00042 0.00105 2.02368 A11 2.02299 -0.00120 0.00093 -0.00035 0.00051 2.02350 A12 2.11651 0.00259 -0.00167 0.00047 -0.00106 2.11545 A13 2.13068 -0.00127 0.00052 0.00004 0.00049 2.13117 A14 2.15710 -0.00082 -0.00115 -0.00025 -0.00154 2.15556 A15 2.13367 0.00079 0.00259 -0.00063 0.00184 2.13551 A16 1.58396 0.00291 -0.00896 -0.00149 -0.01045 1.57351 A17 1.96228 0.00041 -0.00098 0.00079 -0.00025 1.96204 A18 1.50324 0.00020 0.00356 -0.00014 0.00344 1.50668 A19 1.25592 0.00411 -0.00477 -0.00173 -0.00648 1.24944 A20 1.21623 0.00146 0.00389 -0.00114 0.00270 1.21893 A21 1.99671 -0.00278 -0.00819 -0.00225 -0.01047 1.98624 A22 1.70332 -0.00063 0.00427 0.00235 0.00655 1.70987 A23 1.97735 -0.00037 0.00086 -0.00090 -0.00022 1.97713 A24 2.14538 0.00097 -0.00150 0.00047 -0.00100 2.14438 A25 2.13096 0.00006 0.00048 0.00058 0.00123 2.13219 A26 1.15169 0.00308 0.00711 0.00176 0.00887 1.16056 A27 1.76411 -0.00078 -0.00898 -0.00179 -0.01083 1.75328 A28 1.19882 0.00148 0.00800 0.00054 0.00854 1.20736 A29 2.13817 0.00042 0.00018 -0.00036 -0.00008 2.13808 A30 2.14086 0.00091 -0.00057 0.00076 0.00027 2.14113 A31 1.97726 -0.00068 -0.00071 -0.00049 -0.00138 1.97588 A32 1.20035 0.00327 -0.00484 -0.00166 -0.00650 1.19386 D1 1.75859 -0.00169 0.00156 -0.00106 0.00046 1.75905 D2 -1.64627 -0.00033 0.00317 0.00007 0.00319 -1.64308 D3 0.08856 -0.00001 0.00258 0.00157 0.00410 0.09266 D4 -0.03202 -0.00023 -0.00394 0.00211 -0.00180 -0.03382 D5 -2.99328 -0.00097 -0.00447 0.00223 -0.00222 -2.99550 D6 -2.88509 -0.00166 -0.00488 0.00064 -0.00424 -2.88932 D7 0.43684 -0.00239 -0.00541 0.00076 -0.00466 0.43218 D8 1.47091 0.00140 -0.00097 0.00073 -0.00026 1.47065 D9 -1.49035 0.00067 -0.00149 0.00085 -0.00068 -1.49102 D10 -2.16812 -0.00060 -0.00258 -0.00353 -0.00606 -2.17418 D11 -0.19530 -0.00030 -0.00502 -0.00326 -0.00818 -0.20348 D12 1.97796 -0.00126 -0.00504 -0.00304 -0.00813 1.96984 D13 -2.07573 -0.00119 -0.00871 -0.00245 -0.01135 -2.08709 D14 -0.20539 -0.00040 -0.00490 -0.00332 -0.00807 -0.21346 D15 2.07178 -0.00234 -0.00563 -0.00220 -0.00781 2.06397 D16 2.97504 0.00057 -0.00423 -0.00002 -0.00425 2.97079 D17 0.00266 -0.00003 -0.00288 -0.00110 -0.00399 -0.00132 D18 0.00318 -0.00008 -0.00464 0.00004 -0.00461 -0.00142 D19 -2.96920 -0.00067 -0.00330 -0.00104 -0.00434 -2.97354 D20 -0.43497 0.00267 0.00409 -0.00084 0.00328 -0.43168 D21 2.98786 0.00086 0.00365 -0.00055 0.00308 2.99094 D22 1.48864 -0.00118 0.00516 0.00054 0.00570 1.49434 D23 2.88637 0.00200 0.00551 -0.00195 0.00358 2.88995 D24 0.02601 0.00019 0.00506 -0.00166 0.00338 0.02938 D25 -1.47321 -0.00185 0.00657 -0.00057 0.00599 -1.46721 D26 1.64603 -0.00011 -0.00106 0.00067 -0.00039 1.64564 D27 -1.75231 0.00162 -0.00008 0.00022 0.00013 -1.75218 D28 -1.89326 0.00135 -0.00974 -0.00201 -0.01190 -1.90516 D29 2.25581 0.00078 -0.01284 -0.00149 -0.01439 2.24142 D30 -1.98284 0.00246 -0.01174 -0.00201 -0.01388 -1.99672 D31 2.18980 0.00122 -0.01454 -0.00343 -0.01771 2.17208 D32 0.09516 0.00007 0.00247 0.00159 0.00395 0.09911 D33 1.44440 0.00067 0.00427 -0.00082 0.00340 1.44780 D34 -1.94892 0.00354 0.00350 -0.00017 0.00328 -1.94563 D35 -0.03636 0.00001 0.00649 0.00169 0.00818 -0.02819 D36 -2.19083 0.00436 0.00495 0.00075 0.00577 -2.18505 D37 1.21457 0.00129 0.01041 0.00123 0.01168 1.22626 D38 -1.26985 -0.00125 -0.00083 0.00159 0.00071 -1.26914 D39 2.85887 0.00310 -0.00236 0.00065 -0.00170 2.85717 D40 -0.01891 0.00003 0.00309 0.00113 0.00421 -0.01470 D41 2.14777 -0.00419 -0.00035 0.00108 0.00068 2.14845 D42 -0.00669 0.00016 -0.00189 0.00014 -0.00172 -0.00842 D43 -2.88448 -0.00291 0.00357 0.00062 0.00419 -2.88029 D44 1.93228 -0.00368 0.00028 0.00028 0.00057 1.93284 D45 -1.45065 -0.00067 -0.00472 0.00001 -0.00463 -1.45527 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.023997 0.001800 NO RMS Displacement 0.007514 0.001200 NO Predicted change in Energy=-1.065837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571095 -0.475020 -0.304948 2 1 0 2.645786 -0.507407 -0.165111 3 1 0 1.179723 -1.400906 -0.720390 4 6 0 0.878761 0.666179 -0.270163 5 1 0 1.353667 1.625727 -0.068149 6 6 0 -0.589499 0.665566 -0.280623 7 1 0 -1.067862 1.624494 -0.084022 8 6 0 -1.280533 -0.476026 -0.326768 9 1 0 -0.883996 -1.401271 -0.736842 10 1 0 -2.356698 -0.508540 -0.198026 11 6 0 0.799676 -1.359154 1.555797 12 1 0 1.422384 -2.209209 1.296079 13 1 0 1.340680 -0.573558 2.076450 14 6 0 -0.526779 -1.400703 1.521696 15 1 0 -1.146645 -0.659254 2.016606 16 1 0 -1.077832 -2.285396 1.218386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084234 0.000000 3 H 1.087672 1.804443 0.000000 4 C 1.335242 2.123845 2.136849 0.000000 5 H 2.125203 2.495844 3.100997 1.089531 0.000000 6 C 2.443296 3.443295 2.755694 1.468297 2.177831 7 H 3.379477 4.282845 3.822257 2.177696 2.421582 8 C 2.851712 3.929771 2.657668 2.443437 3.379831 9 H 2.659313 3.685815 2.063785 2.756710 3.823219 10 H 3.929392 5.002593 3.684489 3.442872 4.282379 11 C 2.199807 2.663667 2.308075 2.728068 3.442908 12 H 2.364913 2.554979 2.185953 3.319111 4.070943 13 H 2.394547 2.594663 2.921083 2.693865 3.071861 14 C 2.931654 3.702495 2.817642 3.075435 3.901661 15 H 3.579060 4.377840 3.667859 3.329918 3.977298 16 H 3.551736 4.352085 3.104470 3.841332 4.781657 6 7 8 9 10 6 C 0.000000 7 H 1.089508 0.000000 8 C 1.335249 2.125168 0.000000 9 H 2.136979 3.100844 1.086959 0.000000 10 H 2.123285 2.494780 1.084326 1.804478 0.000000 11 C 3.066225 3.883150 2.941298 2.844770 3.709735 12 H 3.846816 4.775278 3.597682 3.178824 4.405234 13 H 3.288892 3.911540 3.557488 3.680883 4.341436 14 C 2.742582 3.467408 2.199998 2.286613 2.664958 15 H 2.709764 3.103925 2.354337 2.863748 2.528149 16 H 3.345695 4.121117 2.387972 2.154569 2.607478 11 12 13 14 15 11 C 0.000000 12 H 1.085271 0.000000 13 H 1.086703 1.814113 0.000000 14 C 1.327544 2.122222 2.116441 0.000000 15 H 2.119049 3.085682 2.489520 1.085778 0.000000 16 H 2.120567 2.502583 3.084779 1.085513 1.812796 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 -0.418204 -1.423108 0.519244 2 1 0 -0.299382 -2.498659 0.451179 3 1 0 -0.013859 -1.019827 1.444933 4 6 0 -1.238786 -0.741327 -0.283684 5 1 0 -1.811704 -1.226550 -1.073242 6 6 0 -1.246337 0.726915 -0.293958 7 1 0 -1.823063 1.194939 -1.091056 8 6 0 -0.434018 1.428497 0.500277 9 1 0 -0.026017 1.043878 1.431450 10 1 0 -0.323978 2.503731 0.413516 11 6 0 1.488045 -0.660289 -0.270358 12 1 0 1.941880 -1.273062 0.501883 13 1 0 1.258358 -1.212865 -1.177456 14 6 0 1.494925 0.666734 -0.233812 15 1 0 1.279775 1.275557 -1.106715 16 1 0 1.944239 1.228324 0.579252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529987 3.8180961 2.4201131 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 143.9963067891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000180 0.000114 0.007678 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110942712647 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020569527 -0.008054259 -0.022971914 2 1 -0.000100420 0.000118965 0.000364727 3 1 0.000004702 0.000106098 0.000214479 4 6 -0.025053519 0.018564564 0.000363538 5 1 0.000021047 0.000074882 -0.000050073 6 6 0.024960037 0.018439456 0.000851875 7 1 -0.000028913 0.000075678 -0.000051539 8 6 -0.020347707 -0.007449040 -0.023244727 9 1 0.000085395 -0.000061260 -0.000345748 10 1 0.000080238 0.000050221 0.000190698 11 6 0.025516106 -0.009485380 0.023269727 12 1 0.000060916 0.000007807 -0.000109623 13 1 0.000312798 -0.000238917 -0.000369892 14 6 -0.025919014 -0.012194803 0.021555402 15 1 -0.000114272 0.000043008 0.000320790 16 1 -0.000046923 0.000002979 0.000012281 ------------------------------------------------------------------- Cartesian Forces: Max 0.025919014 RMS 0.011663887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031588465 RMS 0.005475659 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.63D-05 DEPred=-1.07D-05 R= 3.41D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 3.2412D+00 1.9903D-01 Trust test= 3.41D+00 RLast= 6.63D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00519 0.00956 0.01878 0.02135 0.02499 Eigenvalues --- 0.02582 0.03047 0.03480 0.03690 0.04034 Eigenvalues --- 0.04185 0.05082 0.05959 0.08114 0.08335 Eigenvalues --- 0.08695 0.09555 0.10027 0.10711 0.11594 Eigenvalues --- 0.12165 0.12963 0.14059 0.15712 0.15881 Eigenvalues --- 0.18514 0.30349 0.30950 0.31755 0.34209 Eigenvalues --- 0.34286 0.34680 0.35720 0.35806 0.35951 Eigenvalues --- 0.373041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.64238609D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53032 -2.39731 0.94747 -0.08678 0.00630 Iteration 1 RMS(Cart)= 0.00855443 RMS(Int)= 0.00005589 Iteration 2 RMS(Cart)= 0.00006621 RMS(Int)= 0.00002583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002583 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000744 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04891 -0.00006 -0.00050 0.00006 -0.00045 2.04846 R2 2.05540 0.00068 0.00036 -0.00019 0.00017 2.05557 R3 2.52324 0.02368 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01211 -0.00001 0.00000 0.00000 4.15703 R5 4.52504 0.00672 -0.01677 -0.00294 -0.01964 4.50539 R6 4.36163 0.00531 -0.01065 -0.00138 -0.01199 4.34964 R7 2.05891 0.00007 -0.00100 0.00079 -0.00021 2.05870 R8 2.77468 -0.01023 0.00000 0.00000 0.00000 2.77468 R9 2.05887 0.00007 -0.00098 0.00085 -0.00013 2.05874 R10 2.52325 0.02340 0.00000 0.00000 0.00000 2.52326 R11 2.05405 0.00110 0.00058 0.00007 0.00066 2.05472 R12 2.04908 -0.00006 -0.00042 -0.00002 -0.00044 2.04864 R13 4.15739 0.01300 0.00001 0.00000 0.00000 4.15740 R14 4.44905 0.00711 0.01694 0.00216 0.01916 4.46821 R15 4.32107 0.00498 0.01526 0.00221 0.01749 4.33856 R16 5.41170 -0.00027 0.02887 0.00436 0.03322 5.44492 R17 2.05087 0.00006 0.00113 -0.00055 0.00058 2.05145 R18 2.05357 -0.00086 -0.00078 0.00031 -0.00047 2.05310 R19 2.50869 0.03159 0.00000 0.00000 0.00000 2.50869 R20 2.05182 -0.00064 0.00022 0.00038 0.00059 2.05242 R21 2.05132 0.00002 0.00101 -0.00059 0.00042 2.05174 A1 1.96113 0.00081 0.00112 0.00068 0.00175 1.96288 A2 2.13662 0.00070 0.00066 -0.00046 0.00023 2.13685 A3 1.53667 -0.00015 -0.00605 -0.00216 -0.00819 1.52848 A4 2.15427 -0.00124 -0.00137 0.00012 -0.00122 2.15304 A5 1.88620 -0.00395 -0.00524 -0.00058 -0.00589 1.88031 A6 1.53015 0.00296 0.00891 0.00119 0.01013 1.54029 A7 1.23149 0.00359 0.00460 0.00062 0.00520 1.23670 A8 2.13121 -0.00133 0.00036 0.00003 0.00040 2.13160 A9 2.11525 0.00272 -0.00119 0.00051 -0.00068 2.11457 A10 2.02368 -0.00127 0.00058 -0.00035 0.00022 2.02389 A11 2.02350 -0.00121 0.00007 -0.00009 -0.00002 2.02348 A12 2.11545 0.00259 -0.00065 0.00012 -0.00052 2.11493 A13 2.13117 -0.00127 0.00039 -0.00003 0.00036 2.13153 A14 2.15556 -0.00084 -0.00190 -0.00022 -0.00212 2.15344 A15 2.13551 0.00073 0.00113 -0.00042 0.00070 2.13620 A16 1.57351 0.00298 -0.00624 -0.00183 -0.00805 1.56545 A17 1.96204 0.00047 0.00067 0.00076 0.00145 1.96348 A18 1.50668 0.00018 -0.00030 0.00005 -0.00026 1.50642 A19 1.24944 0.00416 -0.00670 -0.00096 -0.00767 1.24176 A20 1.21893 0.00138 0.00208 -0.00236 -0.00026 1.21867 A21 1.98624 -0.00271 -0.00894 -0.00183 -0.01082 1.97542 A22 1.70987 -0.00064 0.00708 0.00175 0.00883 1.71870 A23 1.97713 -0.00035 -0.00183 0.00009 -0.00175 1.97537 A24 2.14438 0.00104 -0.00160 0.00068 -0.00093 2.14346 A25 2.13219 -0.00003 0.00282 -0.00017 0.00269 2.13488 A26 1.16056 0.00301 0.00731 0.00128 0.00856 1.16911 A27 1.75328 -0.00063 -0.00981 -0.00109 -0.01093 1.74235 A28 1.20736 0.00135 0.00728 -0.00173 0.00559 1.21294 A29 2.13808 0.00031 0.00136 -0.00071 0.00068 2.13876 A30 2.14113 0.00099 -0.00016 0.00062 0.00046 2.14159 A31 1.97588 -0.00062 -0.00272 0.00057 -0.00218 1.97369 A32 1.19386 0.00330 -0.00738 -0.00095 -0.00836 1.18549 D1 1.75905 -0.00166 -0.00298 -0.00113 -0.00411 1.75494 D2 -1.64308 -0.00039 -0.00115 0.00019 -0.00092 -1.64399 D3 0.09266 -0.00002 0.00585 0.00134 0.00721 0.09987 D4 -0.03382 -0.00020 0.00131 0.00250 0.00381 -0.03001 D5 -2.99550 -0.00090 0.00298 0.00124 0.00424 -2.99126 D6 -2.88932 -0.00156 -0.00074 0.00088 0.00012 -2.88920 D7 0.43218 -0.00226 0.00093 -0.00038 0.00055 0.43274 D8 1.47065 0.00145 -0.00024 0.00074 0.00055 1.47120 D9 -1.49102 0.00075 0.00143 -0.00052 0.00097 -1.49005 D10 -2.17418 -0.00069 -0.01081 -0.00273 -0.01361 -2.18779 D11 -0.20348 -0.00029 -0.01226 -0.00281 -0.01506 -0.21854 D12 1.96984 -0.00121 -0.01131 -0.00235 -0.01369 1.95614 D13 -2.08709 -0.00115 -0.01333 -0.00255 -0.01587 -2.10296 D14 -0.21346 -0.00039 -0.01248 -0.00282 -0.01523 -0.22869 D15 2.06397 -0.00239 -0.00903 -0.00283 -0.01187 2.05210 D16 2.97079 0.00059 -0.00494 0.00074 -0.00420 2.96659 D17 -0.00132 0.00002 -0.00382 0.00077 -0.00303 -0.00435 D18 -0.00142 -0.00004 -0.00336 -0.00048 -0.00383 -0.00525 D19 -2.97354 -0.00060 -0.00224 -0.00045 -0.00265 -2.97619 D20 -0.43168 0.00258 -0.00165 -0.00111 -0.00275 -0.43444 D21 2.99094 0.00082 -0.00126 -0.00180 -0.00307 2.98786 D22 1.49434 -0.00126 0.00314 -0.00071 0.00239 1.49673 D23 2.88995 0.00194 -0.00042 -0.00106 -0.00146 2.88848 D24 0.02938 0.00018 -0.00003 -0.00176 -0.00178 0.02760 D25 -1.46721 -0.00190 0.00437 -0.00067 0.00368 -1.46353 D26 1.64564 -0.00007 0.00304 0.00009 0.00308 1.64872 D27 -1.75218 0.00160 0.00279 0.00057 0.00333 -1.74885 D28 -1.90516 0.00136 -0.00955 -0.00257 -0.01210 -1.91726 D29 2.24142 0.00086 -0.01111 -0.00228 -0.01343 2.22799 D30 -1.99672 0.00254 -0.01297 -0.00248 -0.01542 -2.01213 D31 2.17208 0.00129 -0.01594 -0.00353 -0.01944 2.15264 D32 0.09911 0.00006 0.00595 0.00131 0.00725 0.10636 D33 1.44780 0.00060 0.00459 -0.00198 0.00266 1.45046 D34 -1.94563 0.00353 0.00176 0.00065 0.00249 -1.94314 D35 -0.02819 -0.00001 0.00854 0.00201 0.01054 -0.01765 D36 -2.18505 0.00433 0.00357 0.00163 0.00523 -2.17983 D37 1.22626 0.00119 0.01115 -0.00072 0.01042 1.23668 D38 -1.26914 -0.00118 0.00143 0.00376 0.00520 -1.26394 D39 2.85717 0.00316 -0.00354 0.00338 -0.00011 2.85706 D40 -0.01470 0.00002 0.00405 0.00103 0.00509 -0.00961 D41 2.14845 -0.00417 0.00448 0.00098 0.00542 2.15387 D42 -0.00842 0.00017 -0.00049 0.00060 0.00011 -0.00831 D43 -2.88029 -0.00297 0.00709 -0.00175 0.00531 -2.87498 D44 1.93284 -0.00363 0.00200 0.00070 0.00267 1.93551 D45 -1.45527 -0.00055 -0.00464 0.00288 -0.00175 -1.45702 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.024029 0.001800 NO RMS Displacement 0.008563 0.001200 NO Predicted change in Energy=-1.287233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572755 -0.470087 -0.302449 2 1 0 2.646645 -0.499996 -0.157820 3 1 0 1.183248 -1.397129 -0.717302 4 6 0 0.877335 0.669314 -0.270410 5 1 0 1.348988 1.630554 -0.069425 6 6 0 -0.590905 0.663747 -0.282226 7 1 0 -1.072644 1.620537 -0.083833 8 6 0 -1.277433 -0.480478 -0.330348 9 1 0 -0.875672 -1.402289 -0.743986 10 1 0 -2.352993 -0.518407 -0.199998 11 6 0 0.798268 -1.365156 1.551779 12 1 0 1.410859 -2.221673 1.287983 13 1 0 1.351990 -0.586274 2.068614 14 6 0 -0.528694 -1.394385 1.525498 15 1 0 -1.139504 -0.647513 2.024184 16 1 0 -1.090314 -2.275246 1.229714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083998 0.000000 3 H 1.087762 1.805381 0.000000 4 C 1.335242 2.123776 2.136231 0.000000 5 H 2.125339 2.496192 3.100658 1.089419 0.000000 6 C 2.442829 3.442601 2.753927 1.468297 2.177885 7 H 3.378852 4.281968 3.820555 2.177626 2.421696 8 C 2.850344 3.927918 2.654229 2.443080 3.379738 9 H 2.656832 3.682994 2.059099 2.754787 3.821294 10 H 3.927382 4.999850 3.680320 3.442478 4.282493 11 C 2.199805 2.662279 2.301730 2.732342 3.450489 12 H 2.371443 2.565479 2.180104 3.327319 4.084855 13 H 2.384152 2.576933 2.906423 2.696820 3.079862 14 C 2.934588 3.703548 2.821507 3.075883 3.901247 15 H 3.577856 4.372393 3.670537 3.326685 3.970564 16 H 3.563435 4.363672 3.119463 3.846096 4.784688 6 7 8 9 10 6 C 0.000000 7 H 1.089440 0.000000 8 C 1.335249 2.125318 0.000000 9 H 2.136076 3.100336 1.087311 0.000000 10 H 2.123489 2.495570 1.084093 1.805450 0.000000 11 C 3.067543 3.884572 2.938297 2.841477 3.703532 12 H 3.846852 4.776218 3.588547 3.166783 4.391104 13 H 3.296035 3.921976 3.560910 3.679549 4.344894 14 C 2.740008 3.460575 2.199999 2.295869 2.659462 15 H 2.709223 3.097137 2.364475 2.881329 2.536968 16 H 3.342612 4.111307 2.385372 2.168782 2.593245 11 12 13 14 15 11 C 0.000000 12 H 1.085578 0.000000 13 H 1.086455 1.813114 0.000000 14 C 1.327544 2.121954 2.117780 0.000000 15 H 2.119702 3.086151 2.492642 1.086091 0.000000 16 H 2.121022 2.502426 3.085650 1.085736 1.811938 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 -0.435876 -1.419848 0.514809 2 1 0 -0.327760 -2.495995 0.442208 3 1 0 -0.025936 -1.022446 1.440685 4 6 0 -1.249081 -0.726233 -0.285483 5 1 0 -1.829206 -1.202194 -1.075262 6 6 0 -1.237343 0.742001 -0.292328 7 1 0 -1.805806 1.219346 -1.089744 8 6 0 -0.416737 1.430414 0.504907 9 1 0 -0.018243 1.036635 1.436778 10 1 0 -0.289501 2.503659 0.419966 11 6 0 1.482702 -0.675851 -0.262795 12 1 0 1.931615 -1.283027 0.517137 13 1 0 1.249212 -1.239014 -1.162080 14 6 0 1.500688 0.651395 -0.241153 15 1 0 1.290993 1.252937 -1.120794 16 1 0 1.958513 1.218828 0.563359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3553804 3.8160709 2.4198002 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 143.9940712214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000136 0.000051 0.005633 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110914908009 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020479400 -0.008046629 -0.022793973 2 1 -0.000001384 0.000092006 0.000212662 3 1 0.000148287 0.000090937 0.000075323 4 6 -0.025146537 0.018525930 0.000324571 5 1 0.000039996 0.000100349 -0.000015352 6 6 0.024969548 0.018650899 0.000908762 7 1 -0.000049407 0.000097654 -0.000053861 8 6 -0.020132071 -0.007812964 -0.023061845 9 1 -0.000037659 -0.000060542 -0.000050135 10 1 -0.000011613 0.000062772 0.000056096 11 6 0.025657080 -0.010016464 0.023084862 12 1 -0.000034764 0.000098438 -0.000186666 13 1 0.000142261 -0.000125844 -0.000155876 14 6 -0.026139312 -0.011840857 0.021742875 15 1 0.000057950 0.000096720 0.000022114 16 1 0.000058226 0.000087596 -0.000109557 ------------------------------------------------------------------- Cartesian Forces: Max 0.026139312 RMS 0.011670615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031545128 RMS 0.005475875 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.78D-05 DEPred=-1.29D-05 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 3.2412D+00 2.3232D-01 Trust test= 2.16D+00 RLast= 7.74D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00430 0.01000 0.01888 0.02127 0.02409 Eigenvalues --- 0.02578 0.02794 0.03060 0.03680 0.04048 Eigenvalues --- 0.04134 0.05135 0.05620 0.07653 0.08120 Eigenvalues --- 0.08598 0.09547 0.10006 0.11114 0.11548 Eigenvalues --- 0.12166 0.12742 0.14073 0.15709 0.15865 Eigenvalues --- 0.18493 0.30391 0.30965 0.31775 0.34257 Eigenvalues --- 0.34287 0.34700 0.35687 0.35801 0.35951 Eigenvalues --- 0.372061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.43641564D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38879 -2.71619 1.78177 -0.44855 -0.00582 Iteration 1 RMS(Cart)= 0.00569198 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00002812 RMS(Int)= 0.00001475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001475 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04846 0.00002 -0.00029 0.00032 0.00003 2.04849 R2 2.05557 0.00068 0.00000 -0.00039 -0.00038 2.05519 R3 2.52324 0.02377 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01205 0.00001 0.00000 0.00001 4.15703 R5 4.50539 0.00687 -0.00850 -0.00218 -0.01069 4.49470 R6 4.34964 0.00538 -0.00468 -0.00145 -0.00612 4.34352 R7 2.05870 0.00010 0.00068 -0.00021 0.00047 2.05918 R8 2.77468 -0.01025 0.00000 0.00000 0.00000 2.77468 R9 2.05874 0.00010 0.00076 -0.00028 0.00048 2.05922 R10 2.52326 0.02352 0.00000 0.00000 0.00000 2.52325 R11 2.05472 0.00101 0.00024 -0.00008 0.00014 2.05486 R12 2.04864 0.00002 -0.00033 0.00031 -0.00002 2.04862 R13 4.15740 0.01295 0.00000 0.00000 0.00000 4.15740 R14 4.46821 0.00697 0.01037 -0.00110 0.00924 4.47745 R15 4.33856 0.00489 0.00927 -0.00170 0.00755 4.34611 R16 5.44492 -0.00043 0.01754 -0.00234 0.01520 5.46012 R17 2.05145 -0.00005 -0.00002 -0.00006 -0.00008 2.05137 R18 2.05310 -0.00076 0.00004 -0.00021 -0.00017 2.05293 R19 2.50869 0.03155 0.00000 0.00000 0.00000 2.50869 R20 2.05242 -0.00073 0.00046 -0.00016 0.00030 2.05271 R21 2.05174 -0.00007 -0.00023 0.00000 -0.00022 2.05152 A1 1.96288 0.00071 0.00224 -0.00059 0.00166 1.96454 A2 2.13685 0.00067 -0.00125 -0.00016 -0.00141 2.13545 A3 1.52848 -0.00004 -0.00672 -0.00080 -0.00749 1.52099 A4 2.15304 -0.00113 -0.00066 0.00072 0.00006 2.15310 A5 1.88031 -0.00389 -0.00262 -0.00075 -0.00337 1.87694 A6 1.54029 0.00284 0.00699 0.00146 0.00842 1.54871 A7 1.23670 0.00354 0.00204 0.00066 0.00270 1.23939 A8 2.13160 -0.00136 0.00009 -0.00022 -0.00013 2.13147 A9 2.11457 0.00278 0.00054 0.00000 0.00053 2.11510 A10 2.02389 -0.00130 -0.00058 0.00009 -0.00049 2.02341 A11 2.02348 -0.00119 -0.00037 -0.00004 -0.00040 2.02307 A12 2.11493 0.00258 0.00028 0.00025 0.00052 2.11545 A13 2.13153 -0.00128 -0.00002 -0.00018 -0.00020 2.13133 A14 2.15344 -0.00082 -0.00113 0.00085 -0.00029 2.15315 A15 2.13620 0.00073 -0.00064 -0.00036 -0.00099 2.13522 A16 1.56545 0.00294 -0.00312 -0.00005 -0.00317 1.56228 A17 1.96348 0.00045 0.00167 -0.00052 0.00113 1.96461 A18 1.50642 0.00026 -0.00101 0.00089 -0.00014 1.50629 A19 1.24176 0.00417 -0.00405 0.00075 -0.00330 1.23847 A20 1.21867 0.00133 -0.00286 -0.00049 -0.00334 1.21533 A21 1.97542 -0.00263 -0.00520 -0.00133 -0.00653 1.96889 A22 1.71870 -0.00064 0.00548 0.00109 0.00655 1.72524 A23 1.97537 -0.00027 -0.00111 0.00045 -0.00069 1.97469 A24 2.14346 0.00104 0.00030 -0.00062 -0.00031 2.14314 A25 2.13488 -0.00011 0.00117 0.00027 0.00145 2.13632 A26 1.16911 0.00292 0.00370 0.00096 0.00466 1.17377 A27 1.74235 -0.00050 -0.00459 0.00002 -0.00455 1.73780 A28 1.21294 0.00126 -0.00029 -0.00025 -0.00057 1.21237 A29 2.13876 0.00019 -0.00018 -0.00004 -0.00024 2.13852 A30 2.14159 0.00103 0.00080 -0.00045 0.00034 2.14193 A31 1.97369 -0.00052 -0.00065 0.00065 0.00004 1.97373 A32 1.18549 0.00333 -0.00453 0.00049 -0.00403 1.18146 D1 1.75494 -0.00155 -0.00324 -0.00040 -0.00364 1.75130 D2 -1.64399 -0.00036 -0.00197 -0.00058 -0.00253 -1.64653 D3 0.09987 -0.00005 0.00474 0.00106 0.00579 0.10566 D4 -0.03001 -0.00024 0.00466 -0.00049 0.00417 -0.02584 D5 -2.99126 -0.00094 0.00443 0.00040 0.00484 -2.98641 D6 -2.88920 -0.00152 0.00276 -0.00025 0.00249 -2.88671 D7 0.43274 -0.00222 0.00253 0.00064 0.00317 0.43590 D8 1.47120 0.00149 0.00126 -0.00050 0.00075 1.47195 D9 -1.49005 0.00078 0.00104 0.00039 0.00143 -1.48862 D10 -2.18779 -0.00064 -0.01001 -0.00130 -0.01132 -2.19911 D11 -0.21854 -0.00025 -0.01004 -0.00226 -0.01230 -0.23084 D12 1.95614 -0.00112 -0.00870 -0.00109 -0.00976 1.94638 D13 -2.10296 -0.00116 -0.00928 -0.00296 -0.01228 -2.11524 D14 -0.22869 -0.00036 -0.01019 -0.00229 -0.01249 -0.24118 D15 2.05210 -0.00242 -0.00794 -0.00195 -0.00989 2.04221 D16 2.96659 0.00063 -0.00102 0.00022 -0.00081 2.96578 D17 -0.00435 0.00007 -0.00032 0.00008 -0.00025 -0.00460 D18 -0.00525 0.00000 -0.00128 0.00109 -0.00020 -0.00545 D19 -2.97619 -0.00056 -0.00058 0.00095 0.00036 -2.97583 D20 -0.43444 0.00260 -0.00450 0.00021 -0.00430 -0.43874 D21 2.98786 0.00087 -0.00427 0.00046 -0.00380 2.98407 D22 1.49673 -0.00127 -0.00110 -0.00058 -0.00167 1.49505 D23 2.88848 0.00196 -0.00372 0.00004 -0.00369 2.88479 D24 0.02760 0.00023 -0.00349 0.00030 -0.00319 0.02441 D25 -1.46353 -0.00191 -0.00032 -0.00074 -0.00107 -1.46460 D26 1.64872 -0.00013 0.00268 -0.00017 0.00253 1.65125 D27 -1.74885 0.00151 0.00218 -0.00041 0.00179 -1.74707 D28 -1.91726 0.00135 -0.00615 -0.00099 -0.00713 -1.92439 D29 2.22799 0.00086 -0.00586 -0.00059 -0.00641 2.22158 D30 -2.01213 0.00262 -0.00759 0.00005 -0.00754 -2.01967 D31 2.15264 0.00139 -0.00991 0.00052 -0.00944 2.14321 D32 0.10636 0.00003 0.00480 0.00107 0.00585 0.11221 D33 1.45046 0.00056 -0.00060 0.00021 -0.00040 1.45005 D34 -1.94314 0.00350 0.00090 0.00052 0.00140 -1.94174 D35 -0.01765 -0.00003 0.00601 0.00104 0.00710 -0.01055 D36 -2.17983 0.00430 0.00262 0.00162 0.00424 -2.17559 D37 1.23668 0.00113 0.00280 0.00077 0.00358 1.24026 D38 -1.26394 -0.00114 0.00603 0.00090 0.00694 -1.25700 D39 2.85706 0.00319 0.00263 0.00148 0.00409 2.86115 D40 -0.00961 0.00002 0.00281 0.00063 0.00343 -0.00618 D41 2.15387 -0.00416 0.00456 0.00039 0.00498 2.15885 D42 -0.00831 0.00017 0.00117 0.00097 0.00213 -0.00618 D43 -2.87498 -0.00300 0.00135 0.00012 0.00147 -2.87351 D44 1.93551 -0.00359 0.00233 -0.00033 0.00201 1.93752 D45 -1.45702 -0.00048 0.00238 0.00030 0.00266 -1.45437 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.019206 0.001800 NO RMS Displacement 0.005687 0.001200 NO Predicted change in Energy=-5.608338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574441 -0.466951 -0.299777 2 1 0 2.647654 -0.492797 -0.149328 3 1 0 1.188897 -1.395128 -0.715269 4 6 0 0.876148 0.670788 -0.271336 5 1 0 1.345314 1.633771 -0.071525 6 6 0 -0.592063 0.662310 -0.284770 7 1 0 -1.075622 1.618888 -0.088409 8 6 0 -1.276883 -0.483013 -0.331110 9 1 0 -0.874423 -1.404097 -0.745884 10 1 0 -2.352110 -0.521547 -0.198300 11 6 0 0.797847 -1.370250 1.549576 12 1 0 1.404052 -2.229539 1.280269 13 1 0 1.359360 -0.596437 2.065429 14 6 0 -0.529351 -1.391446 1.527909 15 1 0 -1.133760 -0.640541 2.028678 16 1 0 -1.097570 -2.268490 1.233820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084015 0.000000 3 H 1.087562 1.806229 0.000000 4 C 1.335242 2.122981 2.136094 0.000000 5 H 2.125472 2.494882 3.100501 1.089669 0.000000 6 C 2.443193 3.442148 2.755031 1.468297 2.177760 7 H 3.379087 4.280853 3.821687 2.177559 2.421040 8 C 2.851542 3.928757 2.656992 2.443435 3.379952 9 H 2.659735 3.686648 2.063566 2.755874 3.822386 10 H 3.928241 5.000086 3.683630 3.442186 4.281636 11 C 2.199808 2.660448 2.298491 2.736363 3.457142 12 H 2.373246 2.570324 2.173639 3.331374 4.093405 13 H 2.378493 2.564292 2.898146 2.701818 3.088786 14 C 2.936166 3.703250 2.825640 3.076608 3.901858 15 H 3.575778 4.366306 3.673334 3.324060 3.966000 16 H 3.568908 4.369541 3.128840 3.847130 4.785316 6 7 8 9 10 6 C 0.000000 7 H 1.089692 0.000000 8 C 1.335249 2.125416 0.000000 9 H 2.135975 3.100192 1.087386 0.000000 10 H 2.122912 2.494585 1.084082 1.806184 0.000000 11 C 3.070501 3.889450 2.937461 2.840206 3.701026 12 H 3.846636 4.778331 3.582500 3.158813 4.383167 13 H 3.303927 3.933932 3.564554 3.680433 4.347997 14 C 2.740010 3.460203 2.200002 2.299864 2.656872 15 H 2.709778 3.096846 2.369366 2.889371 2.541252 16 H 3.339348 4.106151 2.380985 2.171682 2.583922 11 12 13 14 15 11 C 0.000000 12 H 1.085536 0.000000 13 H 1.086365 1.812593 0.000000 14 C 1.327544 2.121738 2.118536 0.000000 15 H 2.119698 3.086344 2.493781 1.086249 0.000000 16 H 2.121118 2.502356 3.086071 1.085618 1.811995 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 -0.437350 -1.421162 0.511281 2 1 0 -0.329077 -2.496848 0.432133 3 1 0 -0.026618 -1.027552 1.438191 4 6 0 -1.251359 -0.724425 -0.285474 5 1 0 -1.833996 -1.197854 -1.075271 6 6 0 -1.237532 0.743800 -0.289871 7 1 0 -1.806980 1.223013 -1.085806 8 6 0 -0.414324 1.430283 0.506345 9 1 0 -0.017266 1.035993 1.438701 10 1 0 -0.284250 2.503021 0.419461 11 6 0 1.484449 -0.676683 -0.257873 12 1 0 1.931472 -1.277313 0.528131 13 1 0 1.253417 -1.247883 -1.152603 14 6 0 1.500540 0.650708 -0.245696 15 1 0 1.289472 1.245533 -1.129761 16 1 0 1.957285 1.224771 0.554555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558042 3.8138773 2.4174936 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 143.9799003367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000113 0.000389 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110903927699 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020527669 -0.007822629 -0.022651400 2 1 0.000043423 -0.000006466 0.000052240 3 1 0.000159801 0.000036930 0.000021938 4 6 -0.025272865 0.018567430 0.000303059 5 1 0.000001374 -0.000008952 0.000010577 6 6 0.025032386 0.018816741 0.000917562 7 1 -0.000002861 -0.000006817 -0.000016892 8 6 -0.020069848 -0.007866691 -0.023023216 9 1 -0.000055569 -0.000045614 0.000126735 10 1 -0.000053667 -0.000003096 -0.000057415 11 6 0.025642392 -0.010218760 0.022863205 12 1 -0.000043680 0.000016719 -0.000133907 13 1 0.000036636 -0.000082829 -0.000039685 14 6 -0.026089500 -0.011433885 0.021751228 15 1 0.000099412 0.000050288 -0.000050958 16 1 0.000044898 0.000007633 -0.000073071 ------------------------------------------------------------------- Cartesian Forces: Max 0.026089500 RMS 0.011659057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031448334 RMS 0.005470618 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.10D-05 DEPred=-5.61D-06 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 3.2412D+00 1.4378D-01 Trust test= 1.96D+00 RLast= 4.79D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00416 0.01004 0.01496 0.02106 0.02327 Eigenvalues --- 0.02571 0.02851 0.03078 0.03659 0.04049 Eigenvalues --- 0.04154 0.04526 0.05341 0.07805 0.08082 Eigenvalues --- 0.08407 0.09516 0.09992 0.11047 0.11556 Eigenvalues --- 0.12165 0.12600 0.14038 0.15704 0.15851 Eigenvalues --- 0.18471 0.30374 0.31036 0.31812 0.34187 Eigenvalues --- 0.34286 0.34466 0.35569 0.35797 0.35950 Eigenvalues --- 0.371871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.32044815D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38040 -2.59245 2.19084 -1.23509 0.25630 Iteration 1 RMS(Cart)= 0.00336036 RMS(Int)= 0.00001439 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001191 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04849 0.00005 0.00037 -0.00003 0.00034 2.04883 R2 2.05519 0.00072 -0.00056 0.00001 -0.00055 2.05465 R3 2.52324 0.02379 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01202 0.00000 0.00000 0.00000 4.15704 R5 4.49470 0.00694 -0.00628 0.00122 -0.00504 4.48966 R6 4.34352 0.00543 -0.00359 0.00130 -0.00230 4.34122 R7 2.05918 -0.00001 0.00018 -0.00010 0.00008 2.05926 R8 2.77468 -0.01034 0.00000 0.00000 0.00000 2.77468 R9 2.05922 -0.00001 0.00012 -0.00004 0.00007 2.05929 R10 2.52325 0.02354 0.00000 0.00000 0.00000 2.52325 R11 2.05486 0.00095 -0.00005 -0.00012 -0.00017 2.05470 R12 2.04862 0.00005 0.00032 -0.00002 0.00030 2.04892 R13 4.15740 0.01292 0.00001 0.00000 -0.00001 4.15739 R14 4.47745 0.00692 0.00216 0.00130 0.00348 4.48093 R15 4.34611 0.00487 0.00114 -0.00010 0.00104 4.34716 R16 5.46012 -0.00049 0.00333 0.00093 0.00425 5.46437 R17 2.05137 0.00000 -0.00030 0.00023 -0.00007 2.05130 R18 2.05293 -0.00074 -0.00015 -0.00010 -0.00025 2.05268 R19 2.50869 0.03145 0.00000 0.00000 0.00000 2.50869 R20 2.05271 -0.00079 0.00003 -0.00015 -0.00012 2.05260 R21 2.05152 -0.00001 -0.00029 0.00015 -0.00014 2.05138 A1 1.96454 0.00060 -0.00004 -0.00025 -0.00029 1.96425 A2 2.13545 0.00073 -0.00081 0.00003 -0.00079 2.13466 A3 1.52099 0.00006 -0.00311 -0.00049 -0.00361 1.51738 A4 2.15310 -0.00107 0.00089 0.00021 0.00110 2.15421 A5 1.87694 -0.00385 -0.00190 0.00038 -0.00154 1.87540 A6 1.54871 0.00274 0.00422 0.00010 0.00434 1.55305 A7 1.23939 0.00350 0.00161 -0.00056 0.00104 1.24043 A8 2.13147 -0.00138 -0.00030 0.00000 -0.00030 2.13117 A9 2.11510 0.00278 0.00039 0.00011 0.00050 2.11560 A10 2.02341 -0.00128 -0.00020 -0.00004 -0.00024 2.02317 A11 2.02307 -0.00115 -0.00022 0.00004 -0.00018 2.02289 A12 2.11545 0.00254 0.00054 -0.00008 0.00045 2.11590 A13 2.13133 -0.00127 -0.00030 0.00000 -0.00030 2.13103 A14 2.15315 -0.00081 0.00079 0.00010 0.00089 2.15404 A15 2.13522 0.00080 -0.00088 0.00025 -0.00063 2.13458 A16 1.56228 0.00290 -0.00162 -0.00075 -0.00238 1.55990 A17 1.96461 0.00038 -0.00007 -0.00024 -0.00030 1.96431 A18 1.50629 0.00030 0.00136 0.00060 0.00198 1.50827 A19 1.23847 0.00417 -0.00049 0.00006 -0.00045 1.23802 A20 1.21533 0.00135 -0.00227 -0.00063 -0.00288 1.21244 A21 1.96889 -0.00257 -0.00387 0.00041 -0.00346 1.96543 A22 1.72524 -0.00069 0.00370 0.00019 0.00389 1.72913 A23 1.97469 -0.00024 0.00040 0.00003 0.00044 1.97512 A24 2.14314 0.00099 -0.00042 -0.00032 -0.00075 2.14240 A25 2.13632 -0.00010 0.00044 0.00024 0.00068 2.13700 A26 1.17377 0.00288 0.00274 -0.00052 0.00220 1.17598 A27 1.73780 -0.00048 -0.00152 -0.00017 -0.00171 1.73609 A28 1.21237 0.00128 -0.00104 -0.00078 -0.00179 1.21058 A29 2.13852 0.00020 -0.00057 0.00023 -0.00033 2.13819 A30 2.14193 0.00101 -0.00010 -0.00020 -0.00029 2.14164 A31 1.97373 -0.00052 0.00106 -0.00003 0.00100 1.97473 A32 1.18146 0.00334 -0.00094 -0.00055 -0.00151 1.17995 D1 1.75130 -0.00150 -0.00124 0.00015 -0.00107 1.75023 D2 -1.64653 -0.00030 -0.00123 0.00013 -0.00109 -1.64762 D3 0.10566 -0.00008 0.00317 0.00063 0.00381 0.10947 D4 -0.02584 -0.00028 0.00101 0.00005 0.00106 -0.02478 D5 -2.98641 -0.00101 0.00178 -0.00041 0.00137 -2.98504 D6 -2.88671 -0.00154 0.00086 0.00011 0.00097 -2.88573 D7 0.43590 -0.00227 0.00162 -0.00035 0.00129 0.43719 D8 1.47195 0.00149 0.00005 -0.00047 -0.00041 1.47154 D9 -1.48862 0.00076 0.00082 -0.00093 -0.00010 -1.48872 D10 -2.19911 -0.00055 -0.00554 -0.00109 -0.00663 -2.20574 D11 -0.23084 -0.00021 -0.00673 -0.00148 -0.00821 -0.23904 D12 1.94638 -0.00108 -0.00456 -0.00114 -0.00573 1.94065 D13 -2.11524 -0.00115 -0.00754 -0.00127 -0.00879 -2.12404 D14 -0.24118 -0.00032 -0.00680 -0.00155 -0.00834 -0.24951 D15 2.04221 -0.00238 -0.00589 -0.00090 -0.00680 2.03541 D16 2.96578 0.00066 0.00028 0.00059 0.00087 2.96665 D17 -0.00460 0.00009 0.00021 0.00085 0.00106 -0.00354 D18 -0.00545 0.00002 0.00102 0.00016 0.00118 -0.00427 D19 -2.97583 -0.00056 0.00094 0.00041 0.00137 -2.97446 D20 -0.43874 0.00267 -0.00146 0.00035 -0.00110 -0.43984 D21 2.98407 0.00093 -0.00074 -0.00009 -0.00085 2.98322 D22 1.49505 -0.00122 -0.00139 -0.00031 -0.00172 1.49334 D23 2.88479 0.00202 -0.00155 0.00062 -0.00092 2.88387 D24 0.02441 0.00028 -0.00084 0.00018 -0.00066 0.02375 D25 -1.46460 -0.00187 -0.00149 -0.00004 -0.00153 -1.46613 D26 1.65125 -0.00019 0.00056 -0.00075 -0.00022 1.65103 D27 -1.74707 0.00148 -0.00023 -0.00028 -0.00053 -1.74759 D28 -1.92439 0.00138 -0.00397 -0.00028 -0.00425 -1.92864 D29 2.22158 0.00083 -0.00314 -0.00056 -0.00371 2.21787 D30 -2.01967 0.00262 -0.00273 -0.00099 -0.00373 -2.02340 D31 2.14321 0.00142 -0.00322 -0.00086 -0.00405 2.13916 D32 0.11221 0.00001 0.00317 0.00068 0.00385 0.11606 D33 1.45005 0.00059 -0.00058 0.00012 -0.00046 1.44960 D34 -1.94174 0.00349 0.00112 -0.00016 0.00098 -1.94076 D35 -0.01055 -0.00005 0.00378 0.00079 0.00455 -0.00600 D36 -2.17559 0.00426 0.00348 -0.00020 0.00329 -2.17230 D37 1.24026 0.00114 0.00161 -0.00023 0.00137 1.24163 D38 -1.25700 -0.00117 0.00411 0.00140 0.00551 -1.25149 D39 2.86115 0.00314 0.00382 0.00041 0.00425 2.86540 D40 -0.00618 0.00002 0.00194 0.00038 0.00233 -0.00385 D41 2.15885 -0.00416 0.00212 0.00165 0.00374 2.16260 D42 -0.00618 0.00016 0.00182 0.00066 0.00248 -0.00370 D43 -2.87351 -0.00297 -0.00005 0.00063 0.00056 -2.87295 D44 1.93752 -0.00358 0.00044 0.00083 0.00126 1.93877 D45 -1.45437 -0.00052 0.00201 0.00083 0.00284 -1.45152 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011253 0.001800 NO RMS Displacement 0.003358 0.001200 NO Predicted change in Energy=-1.697078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575352 -0.465241 -0.298295 2 1 0 2.648450 -0.488619 -0.145338 3 1 0 1.193275 -1.394243 -0.714387 4 6 0 0.875239 0.671411 -0.271170 5 1 0 1.342942 1.635088 -0.071029 6 6 0 -0.592947 0.661345 -0.286136 7 1 0 -1.077575 1.617793 -0.091570 8 6 0 -1.277019 -0.484468 -0.331400 9 1 0 -0.874786 -1.406082 -0.744986 10 1 0 -2.352432 -0.522866 -0.198781 11 6 0 0.797943 -1.373030 1.548517 12 1 0 1.399836 -2.234048 1.275235 13 1 0 1.363784 -0.602392 2.064113 14 6 0 -0.529361 -1.389365 1.529287 15 1 0 -1.129761 -0.635571 2.030402 16 1 0 -1.101010 -2.264192 1.235510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084196 0.000000 3 H 1.087272 1.805963 0.000000 4 C 1.335242 2.122682 2.136473 0.000000 5 H 2.125335 2.493994 3.100509 1.089713 0.000000 6 C 2.443535 3.442222 2.756707 1.468297 2.177639 7 H 3.379318 4.280552 3.823222 2.177471 2.420666 8 C 2.852627 3.929878 2.660211 2.443747 3.380015 9 H 2.662309 3.689783 2.068321 2.757366 3.823774 10 H 3.929467 5.001285 3.687437 3.442296 4.281224 11 C 2.199808 2.660019 2.297275 2.738060 3.459584 12 H 2.373917 2.573633 2.169456 3.332906 4.097057 13 H 2.375824 2.558316 2.894160 2.704588 3.092828 14 C 2.936644 3.703268 2.828705 3.075930 3.900493 15 H 3.573440 4.362374 3.675044 3.320460 3.960576 16 H 3.570951 4.372396 3.134112 3.846220 4.783757 6 7 8 9 10 6 C 0.000000 7 H 1.089731 0.000000 8 C 1.335249 2.125276 0.000000 9 H 2.136406 3.100306 1.087298 0.000000 10 H 2.122681 2.493828 1.084240 1.806059 0.000000 11 C 3.072329 3.892618 2.937532 2.838885 3.701444 12 H 3.846084 4.779373 3.578807 3.152892 4.379542 13 H 3.309003 3.941628 3.567384 3.680781 4.351698 14 C 2.739565 3.459872 2.199997 2.300416 2.657184 15 H 2.708598 3.095664 2.371207 2.891622 2.544972 16 H 3.336510 4.102621 2.377730 2.170229 2.579818 11 12 13 14 15 11 C 0.000000 12 H 1.085500 0.000000 13 H 1.086231 1.812713 0.000000 14 C 1.327544 2.121281 2.118812 0.000000 15 H 2.119457 3.086141 2.493994 1.086187 0.000000 16 H 2.120888 2.501343 3.085996 1.085545 1.812480 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 -0.432459 -1.423619 0.509542 2 1 0 -0.320394 -2.498862 0.427235 3 1 0 -0.022905 -1.031647 1.437326 4 6 0 -1.249155 -0.728294 -0.285695 5 1 0 -1.830409 -1.202665 -1.076006 6 6 0 -1.240558 0.739976 -0.288393 7 1 0 -1.812935 1.217927 -1.083038 8 6 0 -0.418713 1.428975 0.507057 9 1 0 -0.018934 1.036670 1.438985 10 1 0 -0.292799 2.502341 0.419841 11 6 0 1.488145 -0.671506 -0.255157 12 1 0 1.936072 -1.265847 0.535052 13 1 0 1.261263 -1.248165 -1.147282 14 6 0 1.497429 0.655989 -0.248510 15 1 0 1.282170 1.245711 -1.134904 16 1 0 1.950741 1.235410 0.549730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3550073 3.8136701 2.4164647 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 143.9739985893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000036 -0.000072 -0.001780 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110900742250 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020701061 -0.007636540 -0.022593108 2 1 0.000004208 -0.000021894 0.000009763 3 1 0.000054284 -0.000009309 -0.000029658 4 6 -0.025328544 0.018476051 0.000275750 5 1 -0.000006150 -0.000015130 0.000016069 6 6 0.025054882 0.018802712 0.000910902 7 1 0.000004014 -0.000010171 -0.000001054 8 6 -0.020133080 -0.007845418 -0.023046839 9 1 0.000001390 -0.000021078 0.000134615 10 1 -0.000007720 -0.000016239 -0.000070974 11 6 0.025573840 -0.010374372 0.022691002 12 1 0.000008199 -0.000022977 -0.000051931 13 1 0.000030349 -0.000056244 0.000021837 14 6 -0.025991185 -0.011227372 0.021739992 15 1 0.000048025 0.000011286 -0.000006311 16 1 -0.000013572 -0.000033306 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.025991185 RMS 0.011646920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031430236 RMS 0.005467589 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -3.19D-06 DEPred=-1.70D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-02 DXNew= 3.2412D+00 8.1166D-02 Trust test= 1.88D+00 RLast= 2.71D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00407 0.00935 0.01197 0.02115 0.02341 Eigenvalues --- 0.02579 0.02931 0.03053 0.03519 0.03758 Eigenvalues --- 0.04085 0.04268 0.05405 0.07451 0.07928 Eigenvalues --- 0.08247 0.09434 0.09991 0.10953 0.11579 Eigenvalues --- 0.12162 0.12590 0.14050 0.15701 0.15841 Eigenvalues --- 0.18467 0.30375 0.30930 0.31745 0.33942 Eigenvalues --- 0.34286 0.34441 0.35664 0.35793 0.35951 Eigenvalues --- 0.371621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.28044241D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07315 -1.73782 1.00711 -0.49752 0.15509 Iteration 1 RMS(Cart)= 0.00193605 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04883 0.00001 0.00021 -0.00006 0.00015 2.04899 R2 2.05465 0.00081 -0.00030 0.00011 -0.00019 2.05446 R3 2.52324 0.02374 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01202 0.00000 0.00000 0.00000 4.15703 R5 4.48966 0.00697 -0.00187 -0.00003 -0.00190 4.48776 R6 4.34122 0.00545 -0.00054 0.00017 -0.00037 4.34085 R7 2.05926 -0.00001 -0.00017 0.00012 -0.00005 2.05921 R8 2.77468 -0.01039 0.00000 0.00000 0.00000 2.77468 R9 2.05929 -0.00001 -0.00017 0.00012 -0.00004 2.05925 R10 2.52325 0.02349 0.00000 0.00000 0.00000 2.52325 R11 2.05470 0.00096 -0.00016 0.00007 -0.00010 2.05460 R12 2.04892 0.00000 0.00020 -0.00010 0.00010 2.04902 R13 4.15739 0.01293 -0.00001 0.00000 0.00000 4.15739 R14 4.48093 0.00691 0.00184 0.00022 0.00206 4.48299 R15 4.34716 0.00487 -0.00019 -0.00086 -0.00105 4.34611 R16 5.46437 -0.00049 0.00153 -0.00043 0.00109 5.46547 R17 2.05130 0.00004 0.00014 0.00005 0.00019 2.05149 R18 2.05268 -0.00069 -0.00025 0.00004 -0.00021 2.05247 R19 2.50869 0.03143 0.00000 0.00000 0.00000 2.50869 R20 2.05260 -0.00079 -0.00021 0.00004 -0.00017 2.05243 R21 2.05138 0.00003 0.00009 0.00006 0.00015 2.05153 A1 1.96425 0.00059 -0.00062 0.00009 -0.00054 1.96371 A2 2.13466 0.00074 -0.00018 0.00012 -0.00006 2.13460 A3 1.51738 0.00008 -0.00160 -0.00021 -0.00180 1.51559 A4 2.15421 -0.00108 0.00079 -0.00019 0.00060 2.15481 A5 1.87540 -0.00385 -0.00059 0.00006 -0.00053 1.87487 A6 1.55305 0.00273 0.00191 0.00013 0.00204 1.55509 A7 1.24043 0.00349 0.00026 -0.00008 0.00017 1.24061 A8 2.13117 -0.00138 -0.00017 0.00003 -0.00014 2.13103 A9 2.11560 0.00279 0.00017 -0.00001 0.00017 2.11577 A10 2.02317 -0.00129 -0.00002 -0.00005 -0.00006 2.02310 A11 2.02289 -0.00114 -0.00001 0.00000 -0.00001 2.02288 A12 2.11590 0.00252 0.00013 0.00003 0.00016 2.11606 A13 2.13103 -0.00126 -0.00015 0.00003 -0.00011 2.13092 A14 2.15404 -0.00085 0.00066 -0.00003 0.00063 2.15467 A15 2.13458 0.00083 -0.00007 0.00001 -0.00006 2.13452 A16 1.55990 0.00292 -0.00158 -0.00010 -0.00168 1.55822 A17 1.96431 0.00039 -0.00054 0.00000 -0.00054 1.96376 A18 1.50827 0.00029 0.00159 0.00062 0.00221 1.51047 A19 1.23802 0.00417 0.00009 0.00037 0.00046 1.23848 A20 1.21244 0.00138 -0.00138 -0.00009 -0.00147 1.21097 A21 1.96543 -0.00255 -0.00146 -0.00004 -0.00150 1.96393 A22 1.72913 -0.00073 0.00183 0.00017 0.00200 1.73113 A23 1.97512 -0.00027 0.00036 -0.00024 0.00012 1.97524 A24 2.14240 0.00099 -0.00076 0.00014 -0.00061 2.14178 A25 2.13700 -0.00008 0.00050 0.00008 0.00057 2.13758 A26 1.17598 0.00287 0.00082 0.00002 0.00083 1.17681 A27 1.73609 -0.00050 -0.00087 -0.00030 -0.00118 1.73491 A28 1.21058 0.00134 -0.00096 0.00020 -0.00076 1.20982 A29 2.13819 0.00023 0.00005 -0.00007 -0.00001 2.13818 A30 2.14164 0.00103 -0.00042 0.00019 -0.00024 2.14140 A31 1.97473 -0.00058 0.00051 -0.00012 0.00039 1.97513 A32 1.17995 0.00335 -0.00080 -0.00009 -0.00089 1.17906 D1 1.75023 -0.00149 -0.00021 -0.00010 -0.00031 1.74992 D2 -1.64762 -0.00029 -0.00030 -0.00004 -0.00034 -1.64796 D3 0.10947 -0.00010 0.00207 0.00008 0.00215 0.11162 D4 -0.02478 -0.00029 -0.00005 -0.00004 -0.00009 -0.02487 D5 -2.98504 -0.00103 0.00005 0.00009 0.00014 -2.98491 D6 -2.88573 -0.00155 0.00009 -0.00009 0.00000 -2.88574 D7 0.43719 -0.00229 0.00019 0.00003 0.00022 0.43741 D8 1.47154 0.00149 -0.00071 -0.00021 -0.00091 1.47063 D9 -1.48872 0.00075 -0.00061 -0.00008 -0.00069 -1.48941 D10 -2.20574 -0.00053 -0.00331 -0.00021 -0.00353 -2.20927 D11 -0.23904 -0.00017 -0.00452 -0.00019 -0.00471 -0.24375 D12 1.94065 -0.00107 -0.00308 -0.00033 -0.00341 1.93724 D13 -2.12404 -0.00110 -0.00495 0.00010 -0.00485 -2.12888 D14 -0.24951 -0.00029 -0.00461 -0.00018 -0.00479 -0.25430 D15 2.03541 -0.00234 -0.00358 0.00001 -0.00357 2.03184 D16 2.96665 0.00067 0.00069 0.00056 0.00125 2.96790 D17 -0.00354 0.00009 0.00089 0.00020 0.00108 -0.00245 D18 -0.00427 0.00002 0.00080 0.00067 0.00147 -0.00280 D19 -2.97446 -0.00056 0.00099 0.00031 0.00130 -2.97316 D20 -0.43984 0.00270 0.00022 0.00050 0.00073 -0.43912 D21 2.98322 0.00095 0.00009 0.00058 0.00067 2.98389 D22 1.49334 -0.00119 -0.00080 -0.00009 -0.00088 1.49245 D23 2.88387 0.00204 0.00041 0.00012 0.00054 2.88441 D24 0.02375 0.00029 0.00028 0.00020 0.00048 0.02423 D25 -1.46613 -0.00185 -0.00060 -0.00047 -0.00107 -1.46721 D26 1.65103 -0.00020 -0.00080 -0.00026 -0.00107 1.64996 D27 -1.74759 0.00149 -0.00063 -0.00033 -0.00097 -1.74856 D28 -1.92864 0.00141 -0.00212 -0.00027 -0.00239 -1.93104 D29 2.21787 0.00083 -0.00209 -0.00026 -0.00235 2.21552 D30 -2.02340 0.00262 -0.00212 -0.00020 -0.00232 -2.02571 D31 2.13916 0.00140 -0.00198 -0.00050 -0.00249 2.13667 D32 0.11606 0.00000 0.00211 0.00009 0.00220 0.11826 D33 1.44960 0.00062 0.00016 -0.00011 0.00005 1.44965 D34 -1.94076 0.00349 0.00046 -0.00019 0.00028 -1.94048 D35 -0.00600 -0.00008 0.00251 0.00028 0.00278 -0.00322 D36 -2.17230 0.00424 0.00160 0.00028 0.00189 -2.17041 D37 1.24163 0.00116 0.00084 0.00032 0.00116 1.24279 D38 -1.25149 -0.00123 0.00297 0.00029 0.00326 -1.24823 D39 2.86540 0.00309 0.00207 0.00029 0.00236 2.86776 D40 -0.00385 0.00001 0.00131 0.00033 0.00164 -0.00222 D41 2.16260 -0.00417 0.00246 0.00042 0.00289 2.16548 D42 -0.00370 0.00015 0.00155 0.00043 0.00199 -0.00171 D43 -2.87295 -0.00294 0.00080 0.00046 0.00126 -2.87169 D44 1.93877 -0.00360 0.00084 -0.00013 0.00071 1.93949 D45 -1.45152 -0.00057 0.00141 -0.00011 0.00129 -1.45023 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-7.054352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575698 -0.464291 -0.297766 2 1 0 2.648767 -0.486838 -0.143898 3 1 0 1.195322 -1.393586 -0.714500 4 6 0 0.874676 0.671802 -0.270688 5 1 0 1.341565 1.635646 -0.069609 6 6 0 -0.593493 0.660839 -0.286714 7 1 0 -1.078813 1.617146 -0.093312 8 6 0 -1.277019 -0.485310 -0.331696 9 1 0 -0.874451 -1.407467 -0.743610 10 1 0 -2.352643 -0.523970 -0.200416 11 6 0 0.798071 -1.374248 1.547885 12 1 0 1.397382 -2.236480 1.272373 13 1 0 1.366550 -0.605783 2.063589 14 6 0 -0.529285 -1.387821 1.530119 15 1 0 -1.127499 -0.632468 2.031307 16 1 0 -1.102898 -2.261649 1.236909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084278 0.000000 3 H 1.087172 1.805625 0.000000 4 C 1.335242 2.122715 2.136729 0.000000 5 H 2.125232 2.493839 3.100568 1.089685 0.000000 6 C 2.443651 3.442355 2.757449 1.468297 2.177575 7 H 3.379440 4.280673 3.823882 2.177443 2.420565 8 C 2.852997 3.930275 2.661574 2.443854 3.379959 9 H 2.663004 3.690566 2.070025 2.757981 3.824335 10 H 3.930001 5.001867 3.688980 3.442440 4.281147 11 C 2.199807 2.659831 2.297079 2.738502 3.459932 12 H 2.374403 2.575469 2.167710 3.333521 4.098462 13 H 2.374818 2.555627 2.892704 2.706107 3.094376 14 C 2.936839 3.703257 2.830657 3.075070 3.898790 15 H 3.572134 4.360380 3.676175 3.317982 3.956573 16 H 3.572198 4.373965 3.137410 3.845618 4.782394 6 7 8 9 10 6 C 0.000000 7 H 1.089708 0.000000 8 C 1.335249 2.125190 0.000000 9 H 2.136722 3.100473 1.087247 0.000000 10 H 2.122693 2.493690 1.084295 1.805735 0.000000 11 C 3.073073 3.894182 2.937521 2.837144 3.702232 12 H 3.845620 4.779861 3.576599 3.148441 4.377727 13 H 3.312103 3.946319 3.569364 3.680374 4.354860 14 C 2.738980 3.459384 2.199997 2.299863 2.658124 15 H 2.707587 3.094695 2.372297 2.892200 2.548203 16 H 3.334944 4.100624 2.376177 2.168933 2.578235 11 12 13 14 15 11 C 0.000000 12 H 1.085599 0.000000 13 H 1.086120 1.812773 0.000000 14 C 1.327544 2.121014 2.119048 0.000000 15 H 2.119376 3.086075 2.494400 1.086098 0.000000 16 H 2.120818 2.500658 3.086011 1.085624 1.812706 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 -0.428881 -1.425130 0.508833 2 1 0 -0.313843 -2.500063 0.425503 3 1 0 -0.020656 -1.033537 1.437247 4 6 0 -1.247092 -0.731305 -0.286157 5 1 0 -1.826503 -1.206634 -1.077207 6 6 0 -1.242604 0.736985 -0.287751 7 1 0 -1.816958 1.213908 -1.081556 8 6 0 -0.422248 1.427859 0.507609 9 1 0 -0.019882 1.036487 1.438756 10 1 0 -0.300008 2.501783 0.421351 11 6 0 1.490476 -0.667611 -0.253654 12 1 0 1.939435 -1.257940 0.539109 13 1 0 1.266875 -1.247693 -1.144252 14 6 0 1.495034 0.659921 -0.250207 15 1 0 1.277053 1.246678 -1.137792 16 1 0 1.946379 1.242697 0.546812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3544328 3.8139751 2.4163333 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 143.9729311589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000027 -0.000010 -0.001344 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110899626562 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020785774 -0.007575937 -0.022574094 2 1 -0.000018286 -0.000001780 0.000005657 3 1 -0.000008486 -0.000013162 -0.000047000 4 6 -0.025336578 0.018394166 0.000280728 5 1 0.000000009 0.000005208 0.000008917 6 6 0.025039510 0.018773144 0.000890779 7 1 -0.000001648 0.000004985 0.000000607 8 6 -0.020150456 -0.007850230 -0.023065657 9 1 0.000036936 0.000001277 0.000089828 10 1 0.000012588 -0.000002356 -0.000040795 11 6 0.025560552 -0.010550349 0.022596488 12 1 0.000014944 0.000001621 -0.000000880 13 1 0.000024560 -0.000014254 0.000032608 14 6 -0.025957441 -0.011178398 0.021758737 15 1 0.000015243 0.000010753 0.000029361 16 1 -0.000017221 -0.000004688 0.000034716 ------------------------------------------------------------------- Cartesian Forces: Max 0.025957441 RMS 0.011642909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031419080 RMS 0.005464730 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -1.12D-06 DEPred=-7.05D-07 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.2412D+00 4.6419D-02 Trust test= 1.58D+00 RLast= 1.55D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00391 0.00826 0.01099 0.02132 0.02297 Eigenvalues --- 0.02532 0.02777 0.03010 0.03293 0.03700 Eigenvalues --- 0.03988 0.04227 0.04986 0.07171 0.07788 Eigenvalues --- 0.08282 0.09448 0.09993 0.10516 0.11548 Eigenvalues --- 0.12155 0.12548 0.14021 0.15697 0.15834 Eigenvalues --- 0.18475 0.30344 0.30879 0.31702 0.34049 Eigenvalues --- 0.34286 0.34554 0.35436 0.35791 0.35950 Eigenvalues --- 0.371441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.26169861D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40066 -2.17918 1.02952 -0.30691 0.05592 Iteration 1 RMS(Cart)= 0.00126050 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04899 -0.00002 -0.00002 -0.00003 -0.00005 2.04894 R2 2.05446 0.00084 0.00006 0.00003 0.00009 2.05455 R3 2.52324 0.02371 0.00000 0.00000 0.00000 2.52324 R4 4.15703 0.01203 0.00000 0.00000 0.00000 4.15704 R5 4.48776 0.00699 -0.00032 -0.00022 -0.00055 4.48720 R6 4.34085 0.00545 0.00040 0.00004 0.00044 4.34129 R7 2.05921 0.00001 -0.00001 0.00003 0.00002 2.05922 R8 2.77468 -0.01039 0.00000 0.00000 0.00000 2.77468 R9 2.05925 0.00001 0.00001 0.00000 0.00001 2.05926 R10 2.52325 0.02345 0.00000 0.00000 0.00000 2.52325 R11 2.05460 0.00098 -0.00001 0.00002 0.00001 2.05461 R12 2.04902 -0.00002 -0.00007 0.00000 -0.00007 2.04895 R13 4.15739 0.01295 0.00001 0.00000 0.00001 4.15740 R14 4.48299 0.00691 0.00143 0.00016 0.00157 4.48456 R15 4.34611 0.00489 -0.00136 -0.00052 -0.00189 4.34422 R16 5.46547 -0.00047 0.00018 -0.00016 0.00002 5.46549 R17 2.05149 0.00001 0.00026 -0.00013 0.00013 2.05162 R18 2.05247 -0.00065 -0.00011 0.00007 -0.00005 2.05242 R19 2.50869 0.03142 0.00000 0.00000 0.00000 2.50870 R20 2.05243 -0.00078 -0.00010 0.00007 -0.00004 2.05239 R21 2.05153 0.00000 0.00024 -0.00015 0.00009 2.05162 A1 1.96371 0.00061 -0.00021 0.00009 -0.00012 1.96359 A2 2.13460 0.00072 0.00016 -0.00004 0.00011 2.13471 A3 1.51559 0.00009 -0.00113 0.00005 -0.00108 1.51451 A4 2.15481 -0.00108 0.00007 -0.00007 0.00000 2.15480 A5 1.87487 -0.00385 -0.00006 0.00006 0.00000 1.87486 A6 1.55509 0.00272 0.00103 -0.00001 0.00102 1.55611 A7 1.24061 0.00349 -0.00018 -0.00002 -0.00020 1.24041 A8 2.13103 -0.00138 -0.00001 0.00000 -0.00001 2.13102 A9 2.11577 0.00281 0.00002 0.00005 0.00007 2.11584 A10 2.02310 -0.00130 -0.00004 -0.00001 -0.00005 2.02306 A11 2.02288 -0.00115 0.00002 0.00004 0.00006 2.02294 A12 2.11606 0.00252 0.00002 -0.00008 -0.00005 2.11600 A13 2.13092 -0.00126 0.00000 0.00001 0.00002 2.13094 A14 2.15467 -0.00088 0.00024 -0.00018 0.00006 2.15473 A15 2.13452 0.00083 0.00012 0.00005 0.00018 2.13470 A16 1.55822 0.00294 -0.00084 -0.00015 -0.00099 1.55723 A17 1.96376 0.00041 -0.00032 0.00014 -0.00018 1.96358 A18 1.51047 0.00026 0.00153 0.00035 0.00188 1.51235 A19 1.23848 0.00417 0.00060 0.00023 0.00083 1.23931 A20 1.21097 0.00140 -0.00064 0.00015 -0.00049 1.21048 A21 1.96393 -0.00254 -0.00044 -0.00012 -0.00056 1.96337 A22 1.73113 -0.00074 0.00092 0.00003 0.00095 1.73208 A23 1.97524 -0.00028 -0.00025 0.00004 -0.00021 1.97503 A24 2.14178 0.00100 -0.00031 0.00019 -0.00012 2.14166 A25 2.13758 -0.00008 0.00049 -0.00021 0.00028 2.13785 A26 1.17681 0.00286 0.00014 0.00010 0.00024 1.17705 A27 1.73491 -0.00050 -0.00085 -0.00018 -0.00103 1.73388 A28 1.20982 0.00136 -0.00012 0.00023 0.00010 1.20992 A29 2.13818 0.00023 0.00014 -0.00021 -0.00008 2.13810 A30 2.14140 0.00105 -0.00005 0.00018 0.00013 2.14153 A31 1.97513 -0.00060 -0.00010 0.00002 -0.00008 1.97505 A32 1.17906 0.00335 -0.00061 -0.00006 -0.00068 1.17838 D1 1.74992 -0.00148 -0.00028 0.00009 -0.00020 1.74972 D2 -1.64796 -0.00029 -0.00020 -0.00003 -0.00023 -1.64819 D3 0.11162 -0.00011 0.00110 -0.00003 0.00107 0.11269 D4 -0.02487 -0.00029 -0.00011 -0.00004 -0.00015 -0.02501 D5 -2.98491 -0.00104 0.00010 -0.00031 -0.00021 -2.98512 D6 -2.88574 -0.00154 -0.00015 0.00007 -0.00007 -2.88581 D7 0.43741 -0.00229 0.00007 -0.00020 -0.00013 0.43728 D8 1.47063 0.00150 -0.00081 0.00003 -0.00078 1.46985 D9 -1.48941 0.00076 -0.00059 -0.00025 -0.00084 -1.49025 D10 -2.20927 -0.00054 -0.00187 -0.00003 -0.00189 -2.21117 D11 -0.24375 -0.00014 -0.00245 0.00008 -0.00236 -0.24611 D12 1.93724 -0.00106 -0.00201 0.00002 -0.00199 1.93525 D13 -2.12888 -0.00107 -0.00214 -0.00001 -0.00215 -2.13103 D14 -0.25430 -0.00027 -0.00250 0.00011 -0.00239 -0.25669 D15 2.03184 -0.00233 -0.00152 -0.00020 -0.00172 2.03012 D16 2.96790 0.00067 0.00111 0.00027 0.00138 2.96928 D17 -0.00245 0.00010 0.00080 0.00042 0.00122 -0.00123 D18 -0.00280 0.00001 0.00131 0.00001 0.00132 -0.00148 D19 -2.97316 -0.00056 0.00100 0.00016 0.00116 -2.97200 D20 -0.43912 0.00269 0.00095 0.00007 0.00102 -0.43810 D21 2.98389 0.00094 0.00081 0.00000 0.00082 2.98471 D22 1.49245 -0.00119 -0.00046 -0.00032 -0.00077 1.49169 D23 2.88441 0.00203 0.00062 0.00023 0.00084 2.88525 D24 0.02423 0.00028 0.00048 0.00016 0.00064 0.02487 D25 -1.46721 -0.00184 -0.00079 -0.00016 -0.00094 -1.46815 D26 1.64996 -0.00019 -0.00086 -0.00009 -0.00095 1.64902 D27 -1.74856 0.00150 -0.00068 -0.00003 -0.00071 -1.74927 D28 -1.93104 0.00143 -0.00115 -0.00044 -0.00160 -1.93263 D29 2.21552 0.00084 -0.00126 -0.00049 -0.00175 2.21377 D30 -2.02571 0.00262 -0.00137 -0.00044 -0.00181 -2.02752 D31 2.13667 0.00138 -0.00161 -0.00068 -0.00230 2.13437 D32 0.11826 -0.00001 0.00114 -0.00005 0.00109 0.11935 D33 1.44965 0.00062 0.00018 0.00010 0.00028 1.44992 D34 -1.94048 0.00349 -0.00016 0.00020 0.00004 -1.94044 D35 -0.00322 -0.00010 0.00155 0.00024 0.00179 -0.00143 D36 -2.17041 0.00424 0.00085 0.00028 0.00113 -2.16928 D37 1.24279 0.00116 0.00088 0.00039 0.00126 1.24406 D38 -1.24823 -0.00126 0.00173 0.00005 0.00178 -1.24645 D39 2.86776 0.00308 0.00103 0.00009 0.00112 2.86888 D40 -0.00222 0.00001 0.00105 0.00020 0.00126 -0.00096 D41 2.16548 -0.00420 0.00207 -0.00003 0.00205 2.16753 D42 -0.00171 0.00013 0.00138 0.00001 0.00139 -0.00033 D43 -2.87169 -0.00294 0.00140 0.00012 0.00152 -2.87017 D44 1.93949 -0.00361 0.00038 0.00006 0.00044 1.93993 D45 -1.45023 -0.00058 0.00036 -0.00001 0.00035 -1.44988 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004076 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-6.085425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575783 -0.463740 -0.297610 2 1 0 2.648769 -0.486073 -0.143308 3 1 0 1.195960 -1.392970 -0.715127 4 6 0 0.874299 0.672058 -0.270183 5 1 0 1.340714 1.635955 -0.068213 6 6 0 -0.593856 0.660638 -0.287110 7 1 0 -1.079646 1.616909 -0.094678 8 6 0 -1.276943 -0.485780 -0.331904 9 1 0 -0.873511 -1.408274 -0.742234 10 1 0 -2.352688 -0.524860 -0.202036 11 6 0 0.798179 -1.374989 1.547415 12 1 0 1.396139 -2.237874 1.270738 13 1 0 1.368238 -0.607940 2.063429 14 6 0 -0.529206 -1.386880 1.530599 15 1 0 -1.126022 -0.630583 2.031991 16 1 0 -1.104281 -2.260075 1.238203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084254 0.000000 3 H 1.087222 1.805572 0.000000 4 C 1.335242 2.122759 2.136769 0.000000 5 H 2.125229 2.493922 3.100618 1.089693 0.000000 6 C 2.443699 3.442417 2.757524 1.468297 2.177549 7 H 3.379584 4.280885 3.823965 2.177486 2.420580 8 C 2.853017 3.930239 2.661785 2.443817 3.379855 9 H 2.662494 3.689935 2.069705 2.757799 3.824190 10 H 3.930108 5.001951 3.689143 3.442485 4.281150 11 C 2.199809 2.659586 2.297313 2.738587 3.459824 12 H 2.374771 2.576318 2.167394 3.333836 4.099074 13 H 2.374526 2.554271 2.892460 2.707050 3.095112 14 C 2.936922 3.703099 2.831875 3.074389 3.897477 15 H 3.571362 4.359112 3.676886 3.316348 3.953838 16 H 3.573273 4.375047 3.139821 3.845441 4.781608 6 7 8 9 10 6 C 0.000000 7 H 1.089714 0.000000 8 C 1.335249 2.125207 0.000000 9 H 2.136759 3.100573 1.087255 0.000000 10 H 2.122766 2.493860 1.084260 1.805602 0.000000 11 C 3.073600 3.895401 2.937458 2.835162 3.702871 12 H 3.845561 4.780504 3.575425 3.145092 4.376891 13 H 3.314232 3.949622 3.570648 3.679363 4.357123 14 C 2.738717 3.459372 2.200002 2.298863 2.658982 15 H 2.707154 3.094525 2.373130 2.892211 2.550835 16 H 3.334318 4.099778 2.375535 2.168167 2.577552 11 12 13 14 15 11 C 0.000000 12 H 1.085669 0.000000 13 H 1.086095 1.812684 0.000000 14 C 1.327544 2.121007 2.119185 0.000000 15 H 2.119317 3.086128 2.494561 1.086079 0.000000 16 H 2.120930 2.500730 3.086081 1.085669 1.812682 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 -0.426049 -1.426146 0.508517 2 1 0 -0.308525 -2.500758 0.424830 3 1 0 -0.019271 -1.034113 1.437437 4 6 0 -1.245313 -0.733733 -0.286620 5 1 0 -1.823109 -1.209946 -1.078330 6 6 0 -1.244305 0.734563 -0.287387 7 1 0 -1.820316 1.210631 -1.080512 8 6 0 -0.425148 1.426871 0.507962 9 1 0 -0.020623 1.035591 1.438222 10 1 0 -0.305895 2.501192 0.422924 11 6 0 1.492189 -0.664513 -0.252690 12 1 0 1.942130 -1.252409 0.541419 13 1 0 1.271119 -1.246746 -1.142486 14 6 0 1.493239 0.663030 -0.251213 15 1 0 1.273421 1.247812 -1.139626 16 1 0 1.943383 1.248319 0.544704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3543285 3.8140668 2.4163739 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 143.9729594699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000013 0.000005 -0.001068 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110898771928 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020774110 -0.007574769 -0.022576350 2 1 -0.000008078 0.000006999 0.000008388 3 1 -0.000011876 0.000007513 -0.000030613 4 6 -0.025324649 0.018381124 0.000282279 5 1 0.000000827 0.000003172 0.000003205 6 6 0.025010879 0.018772330 0.000897136 7 1 0.000000344 0.000000829 -0.000005664 8 6 -0.020109867 -0.007871377 -0.023081273 9 1 0.000027550 0.000012032 0.000040384 10 1 0.000006361 0.000007586 -0.000008411 11 6 0.025576985 -0.010659199 0.022559947 12 1 -0.000004288 0.000017426 0.000015001 13 1 0.000009590 0.000014819 0.000012865 14 6 -0.025955097 -0.011147498 0.021819747 15 1 0.000005462 0.000014889 0.000034805 16 1 0.000001744 0.000014124 0.000028554 ------------------------------------------------------------------- Cartesian Forces: Max 0.025955097 RMS 0.011642746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031402270 RMS 0.005462478 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -8.55D-07 DEPred=-6.09D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.74D-03 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00398 0.00761 0.01063 0.01969 0.02227 Eigenvalues --- 0.02509 0.02643 0.02906 0.03234 0.03566 Eigenvalues --- 0.03777 0.04078 0.04459 0.07007 0.07179 Eigenvalues --- 0.08054 0.09470 0.09994 0.10470 0.11525 Eigenvalues --- 0.12151 0.12582 0.14039 0.15688 0.15831 Eigenvalues --- 0.18466 0.30395 0.30756 0.31701 0.33813 Eigenvalues --- 0.34279 0.34289 0.35609 0.35792 0.35950 Eigenvalues --- 0.371281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.24970510D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11655 -1.80946 0.89139 -0.21397 0.01550 Iteration 1 RMS(Cart)= 0.00067886 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000135 Iteration 1 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 -0.00001 -0.00009 0.00003 -0.00006 2.04888 R2 2.05455 0.00082 0.00013 -0.00006 0.00008 2.05463 R3 2.52324 0.02369 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01203 0.00000 0.00000 0.00000 4.15704 R5 4.48720 0.00699 -0.00013 -0.00018 -0.00032 4.48688 R6 4.34129 0.00544 0.00039 0.00003 0.00041 4.34170 R7 2.05922 0.00000 0.00006 -0.00004 0.00003 2.05925 R8 2.77468 -0.01039 0.00000 0.00000 0.00000 2.77468 R9 2.05926 0.00000 0.00005 -0.00005 0.00000 2.05926 R10 2.52325 0.02343 0.00000 0.00000 0.00000 2.52325 R11 2.05461 0.00098 0.00005 -0.00001 0.00003 2.05465 R12 2.04895 -0.00001 -0.00009 0.00001 -0.00007 2.04888 R13 4.15740 0.01295 0.00001 0.00000 0.00000 4.15740 R14 4.48456 0.00690 0.00087 0.00019 0.00105 4.48562 R15 4.34422 0.00491 -0.00130 -0.00007 -0.00137 4.34285 R16 5.46549 -0.00047 -0.00013 0.00011 -0.00001 5.46547 R17 2.05162 -0.00002 0.00000 -0.00006 -0.00006 2.05156 R18 2.05242 -0.00065 0.00005 0.00003 0.00007 2.05249 R19 2.50870 0.03140 0.00000 0.00000 0.00000 2.50870 R20 2.05239 -0.00078 0.00005 0.00003 0.00008 2.05247 R21 2.05162 -0.00002 -0.00003 -0.00005 -0.00008 2.05154 A1 1.96359 0.00061 0.00015 0.00002 0.00017 1.96375 A2 2.13471 0.00071 0.00004 0.00001 0.00005 2.13476 A3 1.51451 0.00010 -0.00056 -0.00004 -0.00060 1.51391 A4 2.15480 -0.00107 -0.00020 -0.00002 -0.00022 2.15459 A5 1.87486 -0.00385 0.00011 0.00005 0.00017 1.87503 A6 1.55611 0.00272 0.00046 -0.00004 0.00042 1.55652 A7 1.24041 0.00349 -0.00018 0.00000 -0.00018 1.24023 A8 2.13102 -0.00138 0.00002 -0.00001 0.00002 2.13103 A9 2.11584 0.00281 0.00005 -0.00004 0.00001 2.11585 A10 2.02306 -0.00130 -0.00005 0.00003 -0.00002 2.02304 A11 2.02294 -0.00115 0.00005 0.00001 0.00006 2.02300 A12 2.11600 0.00252 -0.00008 -0.00001 -0.00009 2.11591 A13 2.13094 -0.00126 0.00004 0.00002 0.00006 2.13100 A14 2.15473 -0.00088 -0.00020 0.00003 -0.00017 2.15456 A15 2.13470 0.00083 0.00013 -0.00005 0.00008 2.13478 A16 1.55723 0.00294 -0.00037 -0.00007 -0.00044 1.55679 A17 1.96358 0.00043 0.00010 0.00003 0.00013 1.96371 A18 1.51235 0.00024 0.00096 0.00006 0.00102 1.51337 A19 1.23931 0.00417 0.00056 0.00004 0.00060 1.23991 A20 1.21048 0.00140 -0.00005 0.00008 0.00003 1.21050 A21 1.96337 -0.00254 -0.00017 -0.00011 -0.00028 1.96309 A22 1.73208 -0.00074 0.00035 0.00006 0.00041 1.73249 A23 1.97503 -0.00028 -0.00022 0.00010 -0.00012 1.97491 A24 2.14166 0.00100 0.00015 -0.00002 0.00013 2.14180 A25 2.13785 -0.00008 0.00002 -0.00008 -0.00006 2.13779 A26 1.17705 0.00286 0.00006 0.00008 0.00014 1.17719 A27 1.73388 -0.00049 -0.00060 -0.00011 -0.00072 1.73316 A28 1.20992 0.00136 0.00029 0.00015 0.00044 1.21036 A29 2.13810 0.00022 -0.00014 -0.00010 -0.00024 2.13787 A30 2.14153 0.00105 0.00024 0.00000 0.00025 2.14177 A31 1.97505 -0.00059 -0.00016 0.00007 -0.00009 1.97496 A32 1.17838 0.00336 -0.00038 -0.00008 -0.00046 1.17792 D1 1.74972 -0.00148 -0.00016 -0.00007 -0.00022 1.74950 D2 -1.64819 -0.00029 -0.00021 -0.00003 -0.00023 -1.64842 D3 0.11269 -0.00012 0.00037 -0.00004 0.00033 0.11301 D4 -0.02501 -0.00029 0.00004 -0.00004 0.00001 -0.02501 D5 -2.98512 -0.00103 -0.00013 0.00011 -0.00002 -2.98513 D6 -2.88581 -0.00154 0.00008 -0.00008 0.00000 -2.88580 D7 0.43728 -0.00228 -0.00009 0.00007 -0.00002 0.43726 D8 1.46985 0.00151 -0.00033 -0.00011 -0.00044 1.46941 D9 -1.49025 0.00076 -0.00050 0.00004 -0.00047 -1.49072 D10 -2.21117 -0.00054 -0.00081 0.00010 -0.00071 -2.21187 D11 -0.24611 -0.00013 -0.00082 0.00011 -0.00071 -0.24682 D12 1.93525 -0.00104 -0.00084 0.00009 -0.00075 1.93450 D13 -2.13103 -0.00106 -0.00060 -0.00003 -0.00063 -2.13166 D14 -0.25669 -0.00026 -0.00082 0.00013 -0.00068 -0.25738 D15 2.03012 -0.00233 -0.00065 0.00001 -0.00063 2.02949 D16 2.96928 0.00067 0.00086 0.00012 0.00098 2.97026 D17 -0.00123 0.00009 0.00082 -0.00006 0.00076 -0.00047 D18 -0.00148 0.00001 0.00069 0.00026 0.00095 -0.00053 D19 -2.97200 -0.00056 0.00066 0.00008 0.00074 -2.97126 D20 -0.43810 0.00268 0.00048 0.00015 0.00063 -0.43747 D21 2.98471 0.00092 0.00034 0.00009 0.00043 2.98513 D22 1.49169 -0.00118 -0.00056 0.00006 -0.00049 1.49119 D23 2.88525 0.00202 0.00045 -0.00004 0.00040 2.88565 D24 0.02487 0.00027 0.00031 -0.00010 0.00020 0.02507 D25 -1.46815 -0.00184 -0.00060 -0.00013 -0.00072 -1.46887 D26 1.64902 -0.00018 -0.00040 -0.00003 -0.00043 1.64859 D27 -1.74927 0.00150 -0.00026 0.00002 -0.00025 -1.74952 D28 -1.93263 0.00143 -0.00086 -0.00016 -0.00102 -1.93366 D29 2.21377 0.00085 -0.00097 -0.00011 -0.00108 2.21269 D30 -2.02752 0.00263 -0.00104 -0.00002 -0.00106 -2.02859 D31 2.13437 0.00140 -0.00150 -0.00005 -0.00155 2.13282 D32 0.11935 -0.00002 0.00037 -0.00006 0.00031 0.11966 D33 1.44992 0.00062 0.00019 0.00002 0.00021 1.45013 D34 -1.94044 0.00350 0.00002 0.00001 0.00003 -1.94041 D35 -0.00143 -0.00011 0.00086 0.00006 0.00092 -0.00051 D36 -2.16928 0.00423 0.00054 0.00007 0.00061 -2.16867 D37 1.24406 0.00116 0.00082 0.00016 0.00098 1.24504 D38 -1.24645 -0.00127 0.00071 -0.00008 0.00063 -1.24582 D39 2.86888 0.00307 0.00039 -0.00007 0.00032 2.86921 D40 -0.00096 0.00000 0.00068 0.00002 0.00070 -0.00026 D41 2.16753 -0.00422 0.00095 -0.00009 0.00087 2.16840 D42 -0.00033 0.00012 0.00063 -0.00007 0.00056 0.00024 D43 -2.87017 -0.00295 0.00092 0.00002 0.00094 -2.86923 D44 1.93993 -0.00362 0.00022 -0.00007 0.00015 1.94008 D45 -1.44988 -0.00059 0.00002 -0.00015 -0.00014 -1.45002 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-1.763709D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575780 -0.463470 -0.297583 2 1 0 2.648686 -0.485755 -0.142948 3 1 0 1.196015 -1.392507 -0.715683 4 6 0 0.874116 0.672212 -0.269910 5 1 0 1.340311 1.636114 -0.067385 6 6 0 -0.594031 0.660588 -0.287345 7 1 0 -1.080075 1.616872 -0.095615 8 6 0 -1.276842 -0.486000 -0.331993 9 1 0 -0.872692 -1.408609 -0.741402 10 1 0 -2.352631 -0.525319 -0.202890 11 6 0 0.798209 -1.375477 1.547083 12 1 0 1.395631 -2.238561 1.269990 13 1 0 1.368914 -0.608966 2.063264 14 6 0 -0.529190 -1.386550 1.530810 15 1 0 -1.125143 -0.629698 2.032478 16 1 0 -1.105130 -2.259354 1.239101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.087262 1.805680 0.000000 4 C 1.335242 2.122759 2.136679 0.000000 5 H 2.125251 2.493970 3.100590 1.089707 0.000000 6 C 2.443704 3.442407 2.757342 1.468297 2.177547 7 H 3.379671 4.280998 3.823798 2.177527 2.420627 8 C 2.852918 3.930077 2.661577 2.443753 3.379774 9 H 2.661819 3.689162 2.068929 2.757437 3.823875 10 H 3.930038 5.001833 3.688883 3.442451 4.281119 11 C 2.199810 2.659337 2.297531 2.738659 3.459778 12 H 2.375013 2.576600 2.167614 3.334047 4.099358 13 H 2.374355 2.553501 2.892469 2.707386 3.095298 14 C 2.937004 3.702944 2.832507 3.074143 3.896891 15 H 3.570966 4.358323 3.677232 3.315568 3.952441 16 H 3.574056 4.375711 3.141317 3.845596 4.781397 6 7 8 9 10 6 C 0.000000 7 H 1.089715 0.000000 8 C 1.335249 2.125244 0.000000 9 H 2.136679 3.100578 1.087272 0.000000 10 H 2.122777 2.493971 1.084221 1.805662 0.000000 11 C 3.073926 3.896224 2.937334 2.833756 3.703102 12 H 3.845662 4.781042 3.574903 3.143216 4.376533 13 H 3.315160 3.951286 3.571051 3.678366 4.358021 14 C 2.738735 3.459664 2.200002 2.298136 2.659393 15 H 2.707120 3.094816 2.373686 2.892204 2.552350 16 H 3.334265 4.099661 2.375417 2.167991 2.577300 11 12 13 14 15 11 C 0.000000 12 H 1.085637 0.000000 13 H 1.086133 1.812616 0.000000 14 C 1.327544 2.121058 2.119184 0.000000 15 H 2.119216 3.086119 2.494333 1.086119 0.000000 16 H 2.121035 2.501038 3.086085 1.085628 1.812630 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 -0.424963 -1.426523 0.508362 2 1 0 -0.306316 -2.500960 0.424426 3 1 0 -0.019031 -1.034158 1.437560 4 6 0 -1.244601 -0.734671 -0.286876 5 1 0 -1.821639 -1.211199 -1.078969 6 6 0 -1.245064 0.733625 -0.287177 7 1 0 -1.821997 1.209428 -1.079792 8 6 0 -0.426261 1.426395 0.508134 9 1 0 -0.020662 1.034770 1.437801 10 1 0 -0.308285 2.500873 0.423783 11 6 0 1.492906 -0.663268 -0.252154 12 1 0 1.943252 -1.250201 0.542394 13 1 0 1.272824 -1.246365 -1.141675 14 6 0 1.492562 0.664276 -0.251671 15 1 0 1.271981 1.247968 -1.140661 16 1 0 1.942397 1.250836 0.543429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3545395 3.8139295 2.4163755 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 143.9732688875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\buta+eth_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000424 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110898543118 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020750605 -0.007573987 -0.022575858 2 1 0.000003346 0.000002720 0.000004045 3 1 0.000003479 0.000010669 -0.000015375 4 6 -0.025318154 0.018393810 0.000290346 5 1 -0.000001021 -0.000002946 -0.000000475 6 6 0.024998947 0.018783318 0.000895887 7 1 0.000001641 -0.000003584 -0.000004319 8 6 -0.020073423 -0.007884336 -0.023080264 9 1 0.000003523 0.000011448 0.000011755 10 1 -0.000002554 0.000003561 0.000005402 11 6 0.025589887 -0.010672008 0.022560328 12 1 -0.000007025 0.000003069 0.000007772 13 1 0.000000665 0.000014076 -0.000007073 14 6 -0.025955629 -0.011096736 0.021883471 15 1 0.000001342 0.000007115 0.000018253 16 1 0.000004371 0.000003811 0.000006104 ------------------------------------------------------------------- Cartesian Forces: Max 0.025955629 RMS 0.011642985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031403980 RMS 0.005462700 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -2.29D-07 DEPred=-1.76D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.12D-03 DXMaxT set to 1.93D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00393 0.00811 0.01061 0.01635 0.02276 Eigenvalues --- 0.02517 0.02602 0.02729 0.03067 0.03238 Eigenvalues --- 0.03731 0.04020 0.04361 0.06583 0.07045 Eigenvalues --- 0.07996 0.09403 0.09990 0.10357 0.11538 Eigenvalues --- 0.12142 0.12448 0.13913 0.15686 0.15825 Eigenvalues --- 0.18470 0.30196 0.30631 0.31694 0.33455 Eigenvalues --- 0.34225 0.34284 0.35223 0.35791 0.35950 Eigenvalues --- 0.371261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.24827862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62300 -0.97450 0.49034 -0.15065 0.01181 Iteration 1 RMS(Cart)= 0.00022871 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000140 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04888 0.00000 0.00000 0.00001 0.00001 2.04889 R2 2.05463 0.00081 -0.00001 0.00000 -0.00001 2.05462 R3 2.52324 0.02370 0.00000 0.00000 0.00000 2.52324 R4 4.15704 0.01203 0.00000 0.00000 0.00000 4.15704 R5 4.48688 0.00699 -0.00021 -0.00007 -0.00029 4.48659 R6 4.34170 0.00543 0.00008 0.00010 0.00017 4.34188 R7 2.05925 0.00000 0.00000 -0.00001 -0.00001 2.05924 R8 2.77468 -0.01038 0.00000 0.00000 0.00000 2.77468 R9 2.05926 0.00000 -0.00001 -0.00001 -0.00002 2.05924 R10 2.52325 0.02343 0.00000 0.00000 0.00000 2.52325 R11 2.05465 0.00098 0.00000 -0.00003 -0.00002 2.05462 R12 2.04888 0.00000 -0.00001 0.00001 0.00000 2.04888 R13 4.15740 0.01295 0.00000 0.00000 0.00000 4.15740 R14 4.48562 0.00689 0.00035 0.00013 0.00048 4.48609 R15 4.34285 0.00493 -0.00035 0.00007 -0.00028 4.34256 R16 5.46547 -0.00047 0.00009 0.00016 0.00025 5.46572 R17 2.05156 -0.00001 -0.00006 0.00001 -0.00005 2.05151 R18 2.05249 -0.00066 0.00004 0.00001 0.00004 2.05254 R19 2.50870 0.03140 0.00000 0.00000 0.00000 2.50870 R20 2.05247 -0.00079 0.00004 0.00001 0.00005 2.05251 R21 2.05154 -0.00001 -0.00006 0.00001 -0.00004 2.05150 A1 1.96375 0.00061 0.00008 -0.00001 0.00006 1.96381 A2 2.13476 0.00071 -0.00001 -0.00001 -0.00002 2.13474 A3 1.51391 0.00010 -0.00020 -0.00001 -0.00021 1.51370 A4 2.15459 -0.00107 -0.00006 0.00002 -0.00004 2.15454 A5 1.87503 -0.00386 0.00005 0.00005 0.00011 1.87514 A6 1.55652 0.00272 0.00013 -0.00003 0.00010 1.55662 A7 1.24023 0.00350 -0.00003 -0.00004 -0.00007 1.24015 A8 2.13103 -0.00138 0.00000 0.00000 0.00001 2.13104 A9 2.11585 0.00281 0.00000 0.00000 0.00000 2.11584 A10 2.02304 -0.00129 0.00000 0.00000 0.00000 2.02304 A11 2.02300 -0.00115 0.00002 0.00001 0.00003 2.02303 A12 2.11591 0.00252 -0.00002 -0.00003 -0.00005 2.11586 A13 2.13100 -0.00126 0.00002 0.00001 0.00003 2.13103 A14 2.15456 -0.00088 -0.00005 0.00000 -0.00005 2.15451 A15 2.13478 0.00083 -0.00002 0.00001 -0.00001 2.13477 A16 1.55679 0.00294 -0.00013 -0.00005 -0.00019 1.55660 A17 1.96371 0.00042 0.00007 0.00001 0.00008 1.96379 A18 1.51337 0.00023 0.00026 -0.00004 0.00022 1.51359 A19 1.23991 0.00416 0.00015 -0.00002 0.00012 1.24003 A20 1.21050 0.00140 0.00002 0.00006 0.00008 1.21059 A21 1.96309 -0.00254 -0.00014 -0.00005 -0.00019 1.96290 A22 1.73249 -0.00074 0.00015 0.00000 0.00016 1.73265 A23 1.97491 -0.00027 0.00001 0.00004 0.00005 1.97496 A24 2.14180 0.00099 0.00005 -0.00001 0.00003 2.14183 A25 2.13779 -0.00008 -0.00006 -0.00003 -0.00009 2.13770 A26 1.17719 0.00286 0.00009 0.00003 0.00012 1.17732 A27 1.73316 -0.00049 -0.00023 -0.00003 -0.00026 1.73291 A28 1.21036 0.00135 0.00015 0.00002 0.00017 1.21053 A29 2.13787 0.00023 -0.00012 0.00000 -0.00012 2.13775 A30 2.14177 0.00104 0.00008 -0.00002 0.00006 2.14184 A31 1.97496 -0.00059 0.00002 0.00000 0.00002 1.97498 A32 1.17792 0.00337 -0.00015 -0.00005 -0.00021 1.17771 D1 1.74950 -0.00148 -0.00010 0.00002 -0.00008 1.74942 D2 -1.64842 -0.00029 -0.00010 0.00000 -0.00010 -1.64852 D3 0.11301 -0.00012 0.00008 0.00001 0.00009 0.11310 D4 -0.02501 -0.00029 0.00003 0.00001 0.00004 -0.02496 D5 -2.98513 -0.00103 0.00007 -0.00006 0.00001 -2.98512 D6 -2.88580 -0.00155 0.00001 0.00004 0.00005 -2.88575 D7 0.43726 -0.00229 0.00005 -0.00003 0.00002 0.43728 D8 1.46941 0.00151 -0.00012 -0.00001 -0.00014 1.46927 D9 -1.49072 0.00077 -0.00009 -0.00008 -0.00017 -1.49089 D10 -2.21187 -0.00054 -0.00019 0.00000 -0.00019 -2.21206 D11 -0.24682 -0.00013 -0.00017 -0.00002 -0.00018 -0.24700 D12 1.93450 -0.00104 -0.00018 0.00000 -0.00017 1.93433 D13 -2.13166 -0.00107 -0.00020 -0.00008 -0.00028 -2.13195 D14 -0.25738 -0.00026 -0.00015 0.00000 -0.00015 -0.25753 D15 2.02949 -0.00233 -0.00020 -0.00006 -0.00026 2.02923 D16 2.97026 0.00066 0.00029 0.00002 0.00031 2.97057 D17 -0.00047 0.00009 0.00019 0.00007 0.00026 -0.00021 D18 -0.00053 0.00001 0.00032 -0.00004 0.00028 -0.00025 D19 -2.97126 -0.00057 0.00022 0.00000 0.00022 -2.97104 D20 -0.43747 0.00267 0.00015 -0.00002 0.00012 -0.43735 D21 2.98513 0.00092 0.00008 -0.00010 -0.00002 2.98511 D22 1.49119 -0.00118 -0.00014 -0.00002 -0.00016 1.49103 D23 2.88565 0.00202 0.00004 0.00003 0.00006 2.88572 D24 0.02507 0.00026 -0.00003 -0.00005 -0.00008 0.02500 D25 -1.46887 -0.00183 -0.00025 0.00003 -0.00022 -1.46909 D26 1.64859 -0.00018 -0.00008 -0.00001 -0.00009 1.64850 D27 -1.74952 0.00151 -0.00003 0.00006 0.00003 -1.74949 D28 -1.93366 0.00144 -0.00036 -0.00005 -0.00041 -1.93407 D29 2.21269 0.00085 -0.00034 -0.00007 -0.00041 2.21228 D30 -2.02859 0.00264 -0.00030 -0.00008 -0.00039 -2.02897 D31 2.13282 0.00141 -0.00046 -0.00008 -0.00053 2.13228 D32 0.11966 -0.00002 0.00007 0.00000 0.00007 0.11973 D33 1.45013 0.00062 0.00005 0.00006 0.00011 1.45024 D34 -1.94041 0.00350 0.00003 0.00006 0.00009 -1.94032 D35 -0.00051 -0.00011 0.00028 0.00005 0.00032 -0.00019 D36 -2.16867 0.00423 0.00021 -0.00001 0.00019 -2.16848 D37 1.24504 0.00115 0.00031 0.00006 0.00037 1.24541 D38 -1.24582 -0.00127 0.00016 -0.00003 0.00013 -1.24569 D39 2.86921 0.00308 0.00009 -0.00008 0.00000 2.86920 D40 -0.00026 -0.00001 0.00019 -0.00002 0.00017 -0.00009 D41 2.16840 -0.00422 0.00018 -0.00004 0.00015 2.16855 D42 0.00024 0.00012 0.00011 -0.00009 0.00002 0.00025 D43 -2.86923 -0.00296 0.00022 -0.00003 0.00019 -2.86904 D44 1.94008 -0.00362 0.00002 0.00005 0.00008 1.94016 D45 -1.45002 -0.00058 -0.00006 -0.00001 -0.00007 -1.45009 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-7.130605D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0008 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0237 ! ! R4 R(1,11) 2.1998 -DE/DX = 0.012 ! ! R5 R(1,13) 2.3744 -DE/DX = 0.007 ! ! R6 R(3,11) 2.2975 -DE/DX = 0.0054 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4683 -DE/DX = -0.0104 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3352 -DE/DX = 0.0234 ! ! R11 R(8,9) 1.0873 -DE/DX = 0.001 ! ! R12 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R13 R(8,14) 2.2 -DE/DX = 0.013 ! ! R14 R(8,15) 2.3737 -DE/DX = 0.0069 ! ! R15 R(9,14) 2.2981 -DE/DX = 0.0049 ! ! R16 R(9,15) 2.8922 -DE/DX = -0.0005 ! ! R17 R(11,12) 1.0856 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0861 -DE/DX = -0.0007 ! ! R19 R(11,14) 1.3275 -DE/DX = 0.0314 ! ! R20 R(14,15) 1.0861 -DE/DX = -0.0008 ! ! R21 R(14,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5148 -DE/DX = 0.0006 ! ! A2 A(2,1,4) 122.3125 -DE/DX = 0.0007 ! ! A3 A(2,1,13) 86.7407 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 123.4486 -DE/DX = -0.0011 ! ! A5 A(3,1,13) 107.4314 -DE/DX = -0.0039 ! ! A6 A(4,1,13) 89.1823 -DE/DX = 0.0027 ! ! A7 A(1,3,11) 71.0597 -DE/DX = 0.0035 ! ! A8 A(1,4,5) 122.0992 -DE/DX = -0.0014 ! ! A9 A(1,4,6) 121.2292 -DE/DX = 0.0028 ! ! A10 A(5,4,6) 115.9115 -DE/DX = -0.0013 ! ! A11 A(4,6,7) 115.9092 -DE/DX = -0.0011 ! ! A12 A(4,6,8) 121.2328 -DE/DX = 0.0025 ! ! A13 A(7,6,8) 122.0973 -DE/DX = -0.0013 ! ! A14 A(6,8,9) 123.4472 -DE/DX = -0.0009 ! ! A15 A(6,8,10) 122.3138 -DE/DX = 0.0008 ! ! A16 A(6,8,15) 89.1975 -DE/DX = 0.0029 ! ! A17 A(9,8,10) 112.5124 -DE/DX = 0.0004 ! ! A18 A(10,8,15) 86.7096 -DE/DX = 0.0002 ! ! A19 A(8,9,14) 71.0414 -DE/DX = 0.0042 ! ! A20 A(3,11,12) 69.3568 -DE/DX = 0.0014 ! ! A21 A(3,11,13) 112.4767 -DE/DX = -0.0025 ! ! A22 A(3,11,14) 99.2645 -DE/DX = -0.0007 ! ! A23 A(12,11,13) 113.1538 -DE/DX = -0.0003 ! ! A24 A(12,11,14) 122.7161 -DE/DX = 0.001 ! ! A25 A(13,11,14) 122.4865 -DE/DX = -0.0001 ! ! A26 A(1,13,11) 67.4483 -DE/DX = 0.0029 ! ! A27 A(9,14,11) 99.3029 -DE/DX = -0.0005 ! ! A28 A(9,14,16) 69.3485 -DE/DX = 0.0014 ! ! A29 A(11,14,15) 122.4909 -DE/DX = 0.0002 ! ! A30 A(11,14,16) 122.7146 -DE/DX = 0.001 ! ! A31 A(15,14,16) 113.1569 -DE/DX = -0.0006 ! ! A32 A(8,15,14) 67.49 -DE/DX = 0.0034 ! ! D1 D(2,1,3,11) 100.239 -DE/DX = -0.0015 ! ! D2 D(4,1,3,11) -94.4478 -DE/DX = -0.0003 ! ! D3 D(13,1,3,11) 6.4752 -DE/DX = -0.0001 ! ! D4 D(2,1,4,5) -1.4329 -DE/DX = -0.0003 ! ! D5 D(2,1,4,6) -171.0355 -DE/DX = -0.001 ! ! D6 D(3,1,4,5) -165.3443 -DE/DX = -0.0015 ! ! D7 D(3,1,4,6) 25.0531 -DE/DX = -0.0023 ! ! D8 D(13,1,4,5) 84.1908 -DE/DX = 0.0015 ! ! D9 D(13,1,4,6) -85.4119 -DE/DX = 0.0008 ! ! D10 D(2,1,13,11) -126.731 -DE/DX = -0.0005 ! ! D11 D(3,1,13,11) -14.1416 -DE/DX = -0.0001 ! ! D12 D(4,1,13,11) 110.8389 -DE/DX = -0.001 ! ! D13 D(1,3,11,12) -122.1353 -DE/DX = -0.0011 ! ! D14 D(1,3,11,13) -14.7466 -DE/DX = -0.0003 ! ! D15 D(1,3,11,14) 116.2813 -DE/DX = -0.0023 ! ! D16 D(1,4,6,7) 170.1834 -DE/DX = 0.0007 ! ! D17 D(1,4,6,8) -0.0268 -DE/DX = 0.0001 ! ! D18 D(5,4,6,7) -0.0304 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -170.2406 -DE/DX = -0.0006 ! ! D20 D(4,6,8,9) -25.0654 -DE/DX = 0.0027 ! ! D21 D(4,6,8,10) 171.0355 -DE/DX = 0.0009 ! ! D22 D(4,6,8,15) 85.4389 -DE/DX = -0.0012 ! ! D23 D(7,6,8,9) 165.3358 -DE/DX = 0.002 ! ! D24 D(7,6,8,10) 1.4366 -DE/DX = 0.0003 ! ! D25 D(7,6,8,15) -84.1599 -DE/DX = -0.0018 ! ! D26 D(6,8,9,14) 94.4573 -DE/DX = -0.0002 ! ! D27 D(10,8,9,14) -100.2401 -DE/DX = 0.0015 ! ! D28 D(6,8,15,14) -110.7904 -DE/DX = 0.0014 ! ! D29 D(10,8,15,14) 126.7778 -DE/DX = 0.0009 ! ! D30 D(8,9,14,11) -116.2294 -DE/DX = 0.0026 ! ! D31 D(8,9,14,16) 122.2015 -DE/DX = 0.0014 ! ! D32 D(3,11,13,1) 6.8562 -DE/DX = 0.0 ! ! D33 D(12,11,13,1) 83.0865 -DE/DX = 0.0006 ! ! D34 D(14,11,13,1) -111.1775 -DE/DX = 0.0035 ! ! D35 D(3,11,14,9) -0.0293 -DE/DX = -0.0001 ! ! D36 D(3,11,14,15) -124.2559 -DE/DX = 0.0042 ! ! D37 D(3,11,14,16) 71.3356 -DE/DX = 0.0012 ! ! D38 D(12,11,14,9) -71.38 -DE/DX = -0.0013 ! ! D39 D(12,11,14,15) 164.3933 -DE/DX = 0.0031 ! ! D40 D(12,11,14,16) -0.0152 -DE/DX = 0.0 ! ! D41 D(13,11,14,9) 124.2402 -DE/DX = -0.0042 ! ! D42 D(13,11,14,15) 0.0135 -DE/DX = 0.0001 ! ! D43 D(13,11,14,16) -164.395 -DE/DX = -0.003 ! ! D44 D(11,14,15,8) 111.1586 -DE/DX = -0.0036 ! ! D45 D(16,14,15,8) -83.0799 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.575780 -0.463470 -0.297583 2 1 0 2.648686 -0.485755 -0.142948 3 1 0 1.196015 -1.392507 -0.715683 4 6 0 0.874116 0.672212 -0.269910 5 1 0 1.340311 1.636114 -0.067385 6 6 0 -0.594031 0.660588 -0.287345 7 1 0 -1.080075 1.616872 -0.095615 8 6 0 -1.276842 -0.486000 -0.331993 9 1 0 -0.872692 -1.408609 -0.741402 10 1 0 -2.352631 -0.525319 -0.202890 11 6 0 0.798209 -1.375477 1.547083 12 1 0 1.395631 -2.238561 1.269990 13 1 0 1.368914 -0.608966 2.063264 14 6 0 -0.529190 -1.386550 1.530810 15 1 0 -1.125143 -0.629698 2.032478 16 1 0 -1.105130 -2.259354 1.239101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.087262 1.805680 0.000000 4 C 1.335242 2.122759 2.136679 0.000000 5 H 2.125251 2.493970 3.100590 1.089707 0.000000 6 C 2.443704 3.442407 2.757342 1.468297 2.177547 7 H 3.379671 4.280998 3.823798 2.177527 2.420627 8 C 2.852918 3.930077 2.661577 2.443753 3.379774 9 H 2.661819 3.689162 2.068929 2.757437 3.823875 10 H 3.930038 5.001833 3.688883 3.442451 4.281119 11 C 2.199810 2.659337 2.297531 2.738659 3.459778 12 H 2.375013 2.576600 2.167614 3.334047 4.099358 13 H 2.374355 2.553501 2.892469 2.707386 3.095298 14 C 2.937004 3.702944 2.832507 3.074143 3.896891 15 H 3.570966 4.358323 3.677232 3.315568 3.952441 16 H 3.574056 4.375711 3.141317 3.845596 4.781397 6 7 8 9 10 6 C 0.000000 7 H 1.089715 0.000000 8 C 1.335249 2.125244 0.000000 9 H 2.136679 3.100578 1.087272 0.000000 10 H 2.122777 2.493971 1.084221 1.805662 0.000000 11 C 3.073926 3.896224 2.937334 2.833756 3.703102 12 H 3.845662 4.781042 3.574903 3.143216 4.376533 13 H 3.315160 3.951286 3.571051 3.678366 4.358021 14 C 2.738735 3.459664 2.200002 2.298136 2.659393 15 H 2.707120 3.094816 2.373686 2.892204 2.552350 16 H 3.334265 4.099661 2.375417 2.167991 2.577300 11 12 13 14 15 11 C 0.000000 12 H 1.085637 0.000000 13 H 1.086133 1.812616 0.000000 14 C 1.327544 2.121058 2.119184 0.000000 15 H 2.119216 3.086119 2.494333 1.086119 0.000000 16 H 2.121035 2.501038 3.086085 1.085628 1.812630 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 -0.424963 -1.426523 0.508362 2 1 0 -0.306316 -2.500960 0.424426 3 1 0 -0.019031 -1.034158 1.437560 4 6 0 -1.244601 -0.734671 -0.286876 5 1 0 -1.821639 -1.211199 -1.078969 6 6 0 -1.245064 0.733625 -0.287177 7 1 0 -1.821997 1.209428 -1.079792 8 6 0 -0.426261 1.426395 0.508134 9 1 0 -0.020662 1.034770 1.437801 10 1 0 -0.308285 2.500873 0.423783 11 6 0 1.492906 -0.663268 -0.252154 12 1 0 1.943252 -1.250201 0.542394 13 1 0 1.272824 -1.246365 -1.141675 14 6 0 1.492562 0.664276 -0.251671 15 1 0 1.271981 1.247968 -1.140661 16 1 0 1.942397 1.250836 0.543429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3545395 3.8139295 2.4163755 ********************************************************************** 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 -- -1.06455 -0.96431 -0.94053 -0.80249 -0.75285 Alpha occ. eigenvalues -- -0.66042 -0.62123 -0.59022 -0.53832 -0.51706 Alpha occ. eigenvalues -- -0.51010 -0.46085 -0.45718 -0.43399 -0.42494 Alpha occ. eigenvalues -- -0.33914 -0.33808 Alpha virt. eigenvalues -- 0.02136 0.04175 0.09396 0.17034 0.19680 Alpha virt. eigenvalues -- 0.20761 0.21752 0.21839 0.22073 0.22396 Alpha virt. eigenvalues -- 0.22966 0.23520 0.23941 0.24111 0.24648 Alpha virt. eigenvalues -- 0.24694 0.24992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288493 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860512 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845156 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137866 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863412 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137848 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863413 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.288515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860510 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860875 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853606 0.000000 0.000000 0.000000 14 C 0.000000 4.290104 0.000000 0.000000 15 H 0.000000 0.000000 0.853591 0.000000 16 H 0.000000 0.000000 0.000000 0.860879 Mulliken charges: 1 1 C -0.288493 2 H 0.139488 3 H 0.154844 4 C -0.137866 5 H 0.136588 6 C -0.137848 7 H 0.136587 8 C -0.288515 9 H 0.154828 10 H 0.139490 11 C -0.290046 12 H 0.139125 13 H 0.146394 14 C -0.290104 15 H 0.146409 16 H 0.139121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005839 4 C -0.001279 6 C -0.001261 8 C 0.005803 11 C -0.004527 14 C -0.004574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2980 Y= 0.0000 Z= 0.1365 Tot= 0.3278 N-N= 1.439732688875D+02 E-N=-2.458385090118D+02 KE=-2.105374470005D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H10|FHT14|08-Feb-2018|0 ||# opt=modredundant pm6 geom=connectivity integral=grid=ultrafine||bu ta+eth_opt||0,1|C,1.5757796493,-0.4634701672,-0.2975827091|H,2.6486861 176,-0.4857553176,-0.142947615|H,1.1960146114,-1.3925073016,-0.7156829 389|C,0.8741163552,0.6722115883,-0.2699096282|H,1.3403113264,1.6361140 496,-0.0673847491|C,-0.5940307889,0.6605884164,-0.287345406|H,-1.08007 45792,1.6168723776,-0.0956149879|C,-1.2768416283,-0.4859998821,-0.3319 933979|H,-0.8726923145,-1.4086091515,-0.7414019928|H,-2.352630846,-0.5 25318808,-0.2028903315|C,0.7982086852,-1.3754767927,1.5470829677|H,1.3 956306941,-2.2385612588,1.2699899031|H,1.3689141761,-0.6089662972,2.06 32639621|C,-0.5291898043,-1.3865496265,1.5308102937|H,-1.1251428958,-0 .6296976845,2.0324778132|H,-1.1051304482,-2.2593536642,1.2391010967||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1108985|RMSD=4.220e-009|RMSF=1. 164e-002|Dipole=0.0005367,-0.1228268,0.0392518|PG=C01 [X(C6H10)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 13:36:36 2018.