Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6328. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex1_optimisedproduct2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21672 1.19195 0. H -0.15511 0.35337 0.61741 H -0.13817 0.99193 -1.02998 C 1.75748 1.19176 -0.00008 H 2.12917 0.353 0.61717 H 2.11222 0.99181 -1.03013 C 1.65629 3.7074 0.00565 H 2.25178 4.20008 -0.75486 C 0.31863 3.70759 0.00562 H -0.27665 4.58898 0.21657 C -0.42733 2.44044 -0.29255 C 2.40195 3.0036 1.10095 H -1.48717 2.64917 -0.52986 H -0.43655 1.80982 0.62194 H 2.4111 3.65542 2.00045 H 3.46182 2.84933 0.82523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1076 estimate D2E/DX2 ! ! R3 R(1,4) 1.5408 estimate D2E/DX2 ! ! R4 R(1,11) 1.435 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1076 estimate D2E/DX2 ! ! R7 R(4,12) 2.2159 estimate D2E/DX2 ! ! R8 R(7,8) 1.0843 estimate D2E/DX2 ! ! R9 R(7,9) 1.3377 estimate D2E/DX2 ! ! R10 R(7,12) 1.5003 estimate D2E/DX2 ! ! R11 R(9,10) 1.0843 estimate D2E/DX2 ! ! R12 R(9,11) 1.5003 estimate D2E/DX2 ! ! R13 R(11,13) 1.106 estimate D2E/DX2 ! ! R14 R(11,14) 1.1109 estimate D2E/DX2 ! ! R15 R(12,15) 1.1109 estimate D2E/DX2 ! ! R16 R(12,16) 1.106 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9342 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6461 estimate D2E/DX2 ! ! A3 A(2,1,11) 128.5167 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.6834 estimate D2E/DX2 ! ! A5 A(3,1,11) 79.8472 estimate D2E/DX2 ! ! A6 A(4,1,11) 116.6745 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.6461 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.6836 estimate D2E/DX2 ! ! A9 A(1,4,12) 106.9003 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9343 estimate D2E/DX2 ! ! A11 A(5,4,12) 104.1874 estimate D2E/DX2 ! ! A12 A(6,4,12) 121.0997 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.306 estimate D2E/DX2 ! ! A14 A(8,7,12) 116.887 estimate D2E/DX2 ! ! A15 A(9,7,12) 119.8066 estimate D2E/DX2 ! ! A16 A(7,9,10) 123.306 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.807 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.8866 estimate D2E/DX2 ! ! A19 A(1,11,9) 118.1091 estimate D2E/DX2 ! ! A20 A(1,11,13) 129.6473 estimate D2E/DX2 ! ! A21 A(1,11,14) 48.8517 estimate D2E/DX2 ! ! A22 A(9,11,13) 111.0824 estimate D2E/DX2 ! ! A23 A(9,11,14) 108.661 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.0108 estimate D2E/DX2 ! ! A25 A(4,12,7) 82.8927 estimate D2E/DX2 ! ! A26 A(4,12,15) 152.1874 estimate D2E/DX2 ! ! A27 A(4,12,16) 92.3374 estimate D2E/DX2 ! ! A28 A(7,12,15) 108.6617 estimate D2E/DX2 ! ! A29 A(7,12,16) 111.0827 estimate D2E/DX2 ! ! A30 A(15,12,16) 106.011 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0085 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 115.3772 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -112.3534 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -115.36 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0087 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 132.2782 estimate D2E/DX2 ! ! D7 D(11,1,4,5) 156.8381 estimate D2E/DX2 ! ! D8 D(11,1,4,6) -87.7931 estimate D2E/DX2 ! ! D9 D(11,1,4,12) 44.4763 estimate D2E/DX2 ! ! D10 D(2,1,11,9) 125.7617 estimate D2E/DX2 ! ! D11 D(2,1,11,13) -40.7127 estimate D2E/DX2 ! ! D12 D(2,1,11,14) 34.9037 estimate D2E/DX2 ! ! D13 D(3,1,11,9) -131.8858 estimate D2E/DX2 ! ! D14 D(3,1,11,13) 61.6399 estimate D2E/DX2 ! ! D15 D(3,1,11,14) 137.2563 estimate D2E/DX2 ! ! D16 D(4,1,11,9) -25.9698 estimate D2E/DX2 ! ! D17 D(4,1,11,13) 167.5559 estimate D2E/DX2 ! ! D18 D(4,1,11,14) -116.8277 estimate D2E/DX2 ! ! D19 D(1,4,12,7) -60.9493 estimate D2E/DX2 ! ! D20 D(1,4,12,15) 56.0991 estimate D2E/DX2 ! ! D21 D(1,4,12,16) -171.9091 estimate D2E/DX2 ! ! D22 D(5,4,12,7) -177.0053 estimate D2E/DX2 ! ! D23 D(5,4,12,15) -59.9569 estimate D2E/DX2 ! ! D24 D(5,4,12,16) 72.0349 estimate D2E/DX2 ! ! D25 D(6,4,12,7) 64.0999 estimate D2E/DX2 ! ! D26 D(6,4,12,15) -178.8518 estimate D2E/DX2 ! ! D27 D(6,4,12,16) -46.86 estimate D2E/DX2 ! ! D28 D(8,7,9,10) -70.5211 estimate D2E/DX2 ! ! D29 D(8,7,9,11) 109.701 estimate D2E/DX2 ! ! D30 D(12,7,9,10) 109.2579 estimate D2E/DX2 ! ! D31 D(12,7,9,11) -70.52 estimate D2E/DX2 ! ! D32 D(8,7,12,4) -105.6466 estimate D2E/DX2 ! ! D33 D(8,7,12,15) 100.3684 estimate D2E/DX2 ! ! D34 D(8,7,12,16) -15.877 estimate D2E/DX2 ! ! D35 D(9,7,12,4) 74.5605 estimate D2E/DX2 ! ! D36 D(9,7,12,15) -79.4244 estimate D2E/DX2 ! ! D37 D(9,7,12,16) 164.3301 estimate D2E/DX2 ! ! D38 D(7,9,11,1) 26.7996 estimate D2E/DX2 ! ! D39 D(7,9,11,13) -164.3285 estimate D2E/DX2 ! ! D40 D(7,9,11,14) 79.4268 estimate D2E/DX2 ! ! D41 D(10,9,11,1) -152.9923 estimate D2E/DX2 ! ! D42 D(10,9,11,13) 15.8796 estimate D2E/DX2 ! ! D43 D(10,9,11,14) -100.365 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216718 1.191950 0.000000 2 1 0 -0.155114 0.353370 0.617414 3 1 0 -0.138173 0.991932 -1.029980 4 6 0 1.757478 1.191761 -0.000082 5 1 0 2.129171 0.352999 0.617168 6 1 0 2.112215 0.991813 -1.030130 7 6 0 1.656290 3.707398 0.005649 8 1 0 2.251782 4.200083 -0.754862 9 6 0 0.318634 3.707587 0.005620 10 1 0 -0.276651 4.588985 0.216568 11 6 0 -0.427328 2.440442 -0.292550 12 6 0 2.401948 3.003604 1.100952 13 1 0 -1.487171 2.649168 -0.529858 14 1 0 -0.436551 1.809825 0.621939 15 1 0 2.411101 3.655419 2.000453 16 1 0 3.461818 2.849326 0.825231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105747 0.000000 3 H 1.107616 1.766906 0.000000 4 C 1.540760 2.177661 2.166590 0.000000 5 H 2.177662 2.284285 2.874401 1.105746 0.000000 6 H 2.166594 2.874507 2.250388 1.107617 1.766907 7 C 2.898254 3.860692 3.415608 2.517678 3.442320 8 H 3.709470 4.740621 4.009964 3.140705 4.086264 9 C 2.517707 3.442310 2.942095 2.898221 3.860738 10 H 3.439499 4.256275 3.809441 3.965570 4.887948 11 C 1.434960 2.293033 1.650937 2.533401 3.423550 12 C 3.044571 3.714312 3.878132 2.215940 2.708165 13 H 2.303795 2.891591 2.194618 3.596171 4.434636 14 H 1.093315 1.483404 1.867301 2.362769 2.950473 15 H 3.858213 4.404745 4.772471 3.240212 3.591509 16 H 3.736117 4.399452 4.455519 2.516632 2.837408 6 7 8 9 10 6 H 0.000000 7 C 2.941956 0.000000 8 H 3.223080 1.084309 0.000000 9 C 3.415427 1.337656 2.134935 0.000000 10 H 4.494505 2.134934 2.736402 1.084308 0.000000 11 C 3.015266 2.456739 3.238472 1.500341 2.213175 12 C 2.944954 1.500341 2.213178 2.456734 3.235809 13 H 3.994081 3.359757 4.054101 2.160537 2.405285 14 H 3.145582 2.891468 3.851760 2.133461 2.813116 15 H 4.045808 2.133468 2.813148 2.891453 3.358244 16 H 2.951973 2.160540 2.405291 3.359759 4.168097 11 12 13 14 15 11 C 0.000000 12 C 3.203717 0.000000 13 H 1.105961 4.232070 0.000000 14 H 1.110880 3.116350 1.770576 0.000000 15 H 3.845870 1.110877 4.755159 3.662737 0.000000 16 H 4.067196 1.105960 5.135058 4.039699 1.770576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411281 0.493842 -0.164115 2 1 0 -2.052193 0.999187 -0.910128 3 1 0 -2.065154 0.281067 0.704211 4 6 0 -0.288513 1.448321 0.285666 5 1 0 -0.387700 2.414321 -0.243182 6 1 0 -0.425181 1.675024 1.361186 7 6 0 1.231943 -0.555433 0.394692 8 1 0 1.779548 -0.675709 1.322802 9 6 0 0.257168 -1.384125 0.004299 10 1 0 0.436365 -2.403042 -0.320388 11 6 0 -1.166505 -0.910682 -0.001307 12 6 0 1.615417 0.606409 -0.473692 13 1 0 -1.868655 -1.762221 -0.072134 14 1 0 -1.334010 -0.298769 -0.913204 15 1 0 2.269332 0.237612 -1.292491 16 1 0 2.218275 1.342536 0.090069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8693895 3.8062695 2.4118141 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 144.8802688315 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) = 0.422845512333 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0203 ********************************************************************** 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 -- -1.16328 -0.96402 -0.88845 -0.81253 -0.72304 Alpha occ. eigenvalues -- -0.64433 -0.60910 -0.59435 -0.52234 -0.51444 Alpha occ. eigenvalues -- -0.47952 -0.47495 -0.45863 -0.43168 -0.35441 Alpha occ. eigenvalues -- -0.30814 -0.25563 Alpha virt. eigenvalues -- 0.01039 0.04449 0.12791 0.14598 0.15933 Alpha virt. eigenvalues -- 0.18228 0.19668 0.20005 0.20752 0.22268 Alpha virt. eigenvalues -- 0.22384 0.23616 0.23748 0.23934 0.24715 Alpha virt. eigenvalues -- 0.25534 0.26400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.376118 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839204 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.742253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.193658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897449 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867159 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.338853 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840702 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.000172 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878143 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.618498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198026 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.807557 0.000000 0.000000 0.000000 14 H 0.000000 0.664097 0.000000 0.000000 15 H 0.000000 0.000000 0.848351 0.000000 16 H 0.000000 0.000000 0.000000 0.889760 Mulliken charges: 1 1 C -0.376118 2 H 0.160796 3 H 0.257747 4 C -0.193658 5 H 0.102551 6 H 0.132841 7 C -0.338853 8 H 0.159298 9 C -0.000172 10 H 0.121857 11 C -0.618498 12 C -0.198026 13 H 0.192443 14 H 0.335903 15 H 0.151649 16 H 0.110240 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.378328 4 C 0.041733 7 C -0.179555 9 C 0.121685 11 C -0.426055 12 C 0.063864 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9376 Y= 1.1807 Z= -1.5087 Tot= 2.7248 N-N= 1.448802688315D+02 E-N=-2.476582141297D+02 KE=-2.085899015598D+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 0.149930957 -0.160885790 -0.093526951 2 1 -0.005032239 -0.004897401 0.010277446 3 1 0.006743278 -0.046578317 -0.036123655 4 6 -0.008394558 -0.006807398 0.044206714 5 1 0.002294124 0.016247855 0.001347061 6 1 0.008501513 0.027546847 0.014272967 7 6 0.052182703 0.003600525 0.033990473 8 1 -0.000979165 0.015491458 0.009809819 9 6 -0.046266426 -0.019583437 -0.021719630 10 1 -0.001981040 0.005075116 -0.025309327 11 6 -0.056028940 0.191514026 0.014939840 12 6 0.004507782 -0.016849708 -0.103617073 13 1 0.012346222 -0.007993498 -0.012140959 14 1 -0.089573955 0.047928270 0.154543900 15 1 -0.020124918 -0.037040161 0.003678241 16 1 -0.008125338 -0.006768387 0.005371134 ------------------------------------------------------------------- Cartesian Forces: Max 0.191514026 RMS 0.057669564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220288985 RMS 0.037408157 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00524 0.01079 0.01336 0.01628 0.01869 Eigenvalues --- 0.02287 0.02443 0.03520 0.03937 0.04364 Eigenvalues --- 0.05027 0.05240 0.05719 0.06902 0.07301 Eigenvalues --- 0.07813 0.08009 0.08328 0.09228 0.10152 Eigenvalues --- 0.13807 0.14521 0.15788 0.16000 0.16000 Eigenvalues --- 0.17623 0.21331 0.27811 0.30592 0.31441 Eigenvalues --- 0.32507 0.32507 0.32854 0.32854 0.33031 Eigenvalues --- 0.33032 0.33055 0.33055 0.35479 0.35479 Eigenvalues --- 0.38989 0.55312 RFO step: Lambda=-2.68681496D-01 EMin= 5.23585314D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.05809554 RMS(Int)= 0.00297479 Iteration 2 RMS(Cart)= 0.00282476 RMS(Int)= 0.00043018 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00042992 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.01114 0.00000 0.00904 0.00904 2.09860 R2 2.09309 0.03984 0.00000 0.03242 0.03242 2.12551 R3 2.91161 -0.01558 0.00000 -0.01235 -0.01230 2.89932 R4 2.71168 0.22029 0.00000 0.16137 0.16133 2.87301 R5 2.08956 -0.01080 0.00000 -0.00876 -0.00876 2.08080 R6 2.09309 -0.01552 0.00000 -0.01263 -0.01263 2.08046 R7 4.18752 -0.05436 0.00000 -0.08432 -0.08438 4.10314 R8 2.04905 -0.00038 0.00000 -0.00030 -0.00030 2.04875 R9 2.52780 0.04544 0.00000 0.02523 0.02518 2.55298 R10 2.83523 -0.02521 0.00000 -0.02154 -0.02140 2.81383 R11 2.04905 0.00029 0.00000 0.00023 0.00023 2.04927 R12 2.83523 -0.03182 0.00000 -0.02473 -0.02474 2.81049 R13 2.08996 -0.01073 0.00000 -0.00871 -0.00871 2.08125 R14 2.09926 0.10076 0.00000 0.08247 0.08247 2.18173 R15 2.09925 -0.01892 0.00000 -0.01549 -0.01549 2.08377 R16 2.08996 -0.00818 0.00000 -0.00664 -0.00664 2.08332 A1 1.84890 -0.01049 0.00000 -0.01285 -0.01298 1.83592 A2 1.91369 0.00589 0.00000 0.00172 0.00186 1.91554 A3 2.24304 -0.00017 0.00000 -0.00314 -0.00322 2.23982 A4 1.89688 -0.01009 0.00000 -0.01158 -0.01167 1.88521 A5 1.39360 0.03422 0.00000 0.04598 0.04625 1.43985 A6 2.03635 -0.01334 0.00000 -0.00967 -0.01012 2.02623 A7 1.91369 0.00023 0.00000 0.00337 0.00343 1.91711 A8 1.89689 0.01013 0.00000 0.01491 0.01503 1.91191 A9 1.86576 0.01060 0.00000 0.00903 0.00900 1.87476 A10 1.84890 0.00799 0.00000 0.01026 0.00993 1.85883 A11 1.81841 -0.00692 0.00000 -0.01020 -0.01009 1.80832 A12 2.11359 -0.02178 0.00000 -0.02665 -0.02686 2.08673 A13 2.15210 -0.01099 0.00000 -0.00922 -0.00902 2.14308 A14 2.04006 -0.00893 0.00000 -0.00692 -0.00672 2.03334 A15 2.09102 0.01994 0.00000 0.01618 0.01574 2.10676 A16 2.15210 -0.00033 0.00000 0.00042 0.00061 2.15271 A17 2.09103 0.00525 0.00000 0.00432 0.00394 2.09496 A18 2.04006 -0.00492 0.00000 -0.00475 -0.00456 2.03549 A19 2.06139 -0.01821 0.00000 -0.00771 -0.00845 2.05294 A20 2.26277 0.02451 0.00000 0.02573 0.02557 2.28834 A21 0.85262 0.12742 0.00000 0.17499 0.17527 1.02789 A22 1.93875 0.00136 0.00000 -0.00501 -0.00619 1.93256 A23 1.89649 -0.05150 0.00000 -0.05692 -0.05856 1.83794 A24 1.85024 -0.04412 0.00000 -0.06039 -0.06241 1.78783 A25 1.44675 0.03409 0.00000 0.03510 0.03513 1.48188 A26 2.65617 -0.02915 0.00000 -0.03990 -0.04013 2.61604 A27 1.61159 -0.00651 0.00000 -0.00442 -0.00471 1.60688 A28 1.89650 -0.01433 0.00000 -0.00909 -0.00830 1.88821 A29 1.93876 0.00145 0.00000 0.00433 0.00434 1.94310 A30 1.85024 0.01902 0.00000 0.02105 0.02059 1.87083 D1 0.00015 -0.00448 0.00000 -0.00509 -0.00518 -0.00503 D2 2.01371 0.01080 0.00000 0.01725 0.01721 2.03092 D3 -1.96094 -0.00195 0.00000 0.00056 0.00031 -1.96062 D4 -2.01341 0.01044 0.00000 0.01573 0.01563 -1.99778 D5 0.00015 0.02572 0.00000 0.03808 0.03803 0.03818 D6 2.30869 0.01297 0.00000 0.02138 0.02113 2.32982 D7 2.73734 -0.02019 0.00000 -0.02902 -0.02912 2.70822 D8 -1.53228 -0.00490 0.00000 -0.00667 -0.00673 -1.53901 D9 0.77626 -0.01766 0.00000 -0.02337 -0.02363 0.75263 D10 2.19496 0.01276 0.00000 0.02383 0.02411 2.21907 D11 -0.71057 -0.03069 0.00000 -0.04972 -0.05016 -0.76073 D12 0.60918 0.00405 0.00000 0.00716 0.00689 0.61607 D13 -2.30184 0.02589 0.00000 0.04309 0.04347 -2.25837 D14 1.07582 -0.01756 0.00000 -0.03045 -0.03080 1.04502 D15 2.39557 0.01718 0.00000 0.02643 0.02624 2.42182 D16 -0.45326 0.03129 0.00000 0.05221 0.05243 -0.40083 D17 2.92440 -0.01215 0.00000 -0.02133 -0.02184 2.90256 D18 -2.03903 0.02258 0.00000 0.03555 0.03520 -2.00383 D19 -1.06377 -0.00699 0.00000 -0.00836 -0.00811 -1.07187 D20 0.97911 0.00633 0.00000 0.01018 0.01008 0.98919 D21 -3.00038 -0.00908 0.00000 -0.01311 -0.01295 -3.01333 D22 -3.08933 -0.00861 0.00000 -0.01134 -0.01113 -3.10046 D23 -1.04645 0.00471 0.00000 0.00720 0.00705 -1.03939 D24 1.25725 -0.01070 0.00000 -0.01609 -0.01597 1.24128 D25 1.11875 0.00009 0.00000 0.00011 0.00012 1.11887 D26 -3.12155 0.01341 0.00000 0.01865 0.01830 -3.10325 D27 -0.81786 -0.00200 0.00000 -0.00464 -0.00472 -0.82258 D28 -1.23082 0.03207 0.00000 0.04791 0.04782 -1.18300 D29 1.91464 0.03419 0.00000 0.05061 0.05072 1.96537 D30 1.90691 0.03802 0.00000 0.05788 0.05787 1.96478 D31 -1.23081 0.04014 0.00000 0.06058 0.06077 -1.17004 D32 -1.84388 0.00333 0.00000 0.00513 0.00526 -1.83862 D33 1.75176 0.02462 0.00000 0.03592 0.03583 1.78759 D34 -0.27711 0.00928 0.00000 0.01337 0.01335 -0.26375 D35 1.30133 -0.00223 0.00000 -0.00421 -0.00416 1.29716 D36 -1.38622 0.01906 0.00000 0.02659 0.02640 -1.35981 D37 2.86810 0.00372 0.00000 0.00403 0.00392 2.87203 D38 0.46774 -0.04684 0.00000 -0.06941 -0.06878 0.39896 D39 -2.86807 -0.00743 0.00000 -0.00470 -0.00470 -2.87277 D40 1.38626 0.07599 0.00000 0.10529 0.10402 1.49028 D41 -2.67022 -0.04487 0.00000 -0.06689 -0.06608 -2.73630 D42 0.27715 -0.00545 0.00000 -0.00218 -0.00200 0.27515 D43 -1.75170 0.07797 0.00000 0.10781 0.10672 -1.64498 Item Value Threshold Converged? Maximum Force 0.220289 0.000450 NO RMS Force 0.037408 0.000300 NO Maximum Displacement 0.260107 0.001800 NO RMS Displacement 0.058896 0.001200 NO Predicted change in Energy=-1.191527D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247631 1.150897 -0.003807 2 1 0 -0.106669 0.298888 0.614116 3 1 0 -0.096183 0.919643 -1.049479 4 6 0 1.781448 1.187448 -0.005828 5 1 0 2.175744 0.363997 0.609725 6 1 0 2.152529 1.018830 -1.028530 7 6 0 1.654631 3.705614 0.009420 8 1 0 2.259009 4.210094 -0.735975 9 6 0 0.303901 3.723249 -0.009717 10 1 0 -0.283108 4.617189 0.169930 11 6 0 -0.453118 2.471733 -0.279041 12 6 0 2.390467 2.969759 1.074424 13 1 0 -1.501654 2.696734 -0.529881 14 1 0 -0.549480 1.947467 0.745060 15 1 0 2.372597 3.582278 1.991162 16 1 0 3.448424 2.821845 0.801954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110530 0.000000 3 H 1.124773 1.775667 0.000000 4 C 1.534254 2.176891 2.164815 0.000000 5 H 2.171002 2.283345 2.867638 1.101110 0.000000 6 H 2.167057 2.884541 2.250996 1.100933 1.764432 7 C 2.916574 3.882476 3.456624 2.521403 3.434869 8 H 3.733685 4.766206 4.058607 3.146041 4.075574 9 C 2.572974 3.504852 3.016849 2.934867 3.895134 10 H 3.510990 4.344671 3.897916 4.007045 4.932445 11 C 1.520332 2.374660 1.769169 2.591779 3.484733 12 C 3.010413 3.685258 3.859711 2.171286 2.655569 13 H 2.392982 3.000730 2.324518 3.651210 4.501513 14 H 1.353038 1.712029 2.117137 2.564115 3.154764 15 H 3.795655 4.338625 4.736032 3.173742 3.507770 16 H 3.699513 4.363403 4.428365 2.470339 2.774470 6 7 8 9 10 6 H 0.000000 7 C 2.923020 0.000000 8 H 3.206414 1.084152 0.000000 9 C 3.430639 1.350980 2.141709 0.000000 10 H 4.507419 2.147456 2.729240 1.084428 0.000000 11 C 3.076045 2.459324 3.253663 1.487248 2.198514 12 C 2.878394 1.489017 2.198467 2.469183 3.268049 13 H 4.051798 3.357204 4.058981 2.141106 2.379651 14 H 3.362862 2.913821 3.898789 2.109822 2.743929 15 H 3.967144 2.111395 2.800772 2.881473 3.382410 16 H 2.877652 2.151011 2.388968 3.370365 4.188919 11 12 13 14 15 11 C 0.000000 12 C 3.188397 0.000000 13 H 1.101352 4.218643 0.000000 14 H 1.154523 3.129992 1.758838 0.000000 15 H 3.791015 1.102682 4.706344 3.572662 0.000000 16 H 4.063638 1.102447 5.127642 4.092800 1.774789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413620 0.541257 -0.148707 2 1 0 -2.056559 1.062319 -0.889248 3 1 0 -2.075338 0.364661 0.743515 4 6 0 -0.268656 1.465727 0.285281 5 1 0 -0.346343 2.429526 -0.241503 6 1 0 -0.361812 1.688057 1.359498 7 6 0 1.236980 -0.554542 0.380388 8 1 0 1.810694 -0.669252 1.293121 9 6 0 0.254962 -1.409945 0.021120 10 1 0 0.436811 -2.440298 -0.263989 11 6 0 -1.159387 -0.950784 -0.005216 12 6 0 1.578020 0.614653 -0.476259 13 1 0 -1.847405 -1.809829 -0.045802 14 1 0 -1.303617 -0.467470 -1.043738 15 1 0 2.184000 0.254829 -1.324329 16 1 0 2.189774 1.349255 0.072836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6911703 3.8655693 2.3918033 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 144.0678932372 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002164 -0.004157 0.000459 Ang= 0.54 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) = 0.321074287561 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0154 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 0.075168820 -0.068435828 -0.090681753 2 1 -0.005811682 0.013570565 0.006813258 3 1 0.009033366 -0.034574514 -0.014725095 4 6 -0.014999560 0.004908682 0.049353963 5 1 0.002871124 0.013929980 0.002481202 6 1 0.008313204 0.026227751 0.011677978 7 6 0.027707404 0.004481262 0.023953800 8 1 -0.001028767 0.016856768 0.009488606 9 6 -0.019246751 -0.012892466 -0.020345649 10 1 0.000286847 0.004891435 -0.024234995 11 6 -0.021418818 0.071513976 0.081702881 12 6 0.003735455 -0.026998711 -0.098949599 13 1 0.012330130 -0.013817042 -0.016813071 14 1 -0.053517967 0.040755649 0.069095997 15 1 -0.017762360 -0.035044962 0.005431090 16 1 -0.005660444 -0.005372547 0.005751386 ------------------------------------------------------------------- Cartesian Forces: Max 0.098949599 RMS 0.035874531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089295080 RMS 0.021577413 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.02D-01 DEPred=-1.19D-01 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 5.0454D-01 1.1679D+00 Trust test= 8.54D-01 RLast= 3.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09767874 RMS(Int)= 0.02062565 Iteration 2 RMS(Cart)= 0.03140150 RMS(Int)= 0.00250164 Iteration 3 RMS(Cart)= 0.00081556 RMS(Int)= 0.00235213 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00235213 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00235213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09860 -0.00477 0.01808 0.00000 0.01808 2.11668 R2 2.12551 0.01804 0.06485 0.00000 0.06485 2.19036 R3 2.89932 -0.01760 -0.02459 0.00000 -0.02438 2.87494 R4 2.87301 0.08930 0.32266 0.00000 0.32272 3.19573 R5 2.08080 -0.00800 -0.01752 0.00000 -0.01752 2.06328 R6 2.08046 -0.01206 -0.02527 0.00000 -0.02527 2.05520 R7 4.10314 -0.06484 -0.16877 0.00000 -0.16927 3.93387 R8 2.04875 0.00075 -0.00059 0.00000 -0.00059 2.04816 R9 2.55298 0.02076 0.05036 0.00000 0.05017 2.60315 R10 2.81383 -0.01824 -0.04280 0.00000 -0.04231 2.77153 R11 2.04927 -0.00014 0.00045 0.00000 0.00045 2.04972 R12 2.81049 -0.01646 -0.04949 0.00000 -0.04939 2.76111 R13 2.08125 -0.01073 -0.01742 0.00000 -0.01742 2.06383 R14 2.18173 0.04725 0.16495 0.00000 0.16495 2.34668 R15 2.08377 -0.01466 -0.03097 0.00000 -0.03097 2.05279 R16 2.08332 -0.00613 -0.01328 0.00000 -0.01328 2.07005 A1 1.83592 -0.00794 -0.02596 0.00000 -0.02664 1.80928 A2 1.91554 0.00988 0.00371 0.00000 0.00412 1.91966 A3 2.23982 -0.01122 -0.00644 0.00000 -0.00716 2.23265 A4 1.88521 -0.00724 -0.02334 0.00000 -0.02355 1.86166 A5 1.43985 0.02642 0.09251 0.00000 0.09380 1.53365 A6 2.02623 -0.00586 -0.02025 0.00000 -0.02229 2.00394 A7 1.91711 0.00251 0.00685 0.00000 0.00722 1.92433 A8 1.91191 0.00839 0.03005 0.00000 0.03060 1.94251 A9 1.87476 0.00956 0.01800 0.00000 0.01775 1.89252 A10 1.85883 0.00722 0.01986 0.00000 0.01787 1.87670 A11 1.80832 -0.00818 -0.02018 0.00000 -0.01971 1.78862 A12 2.08673 -0.01936 -0.05372 0.00000 -0.05467 2.03206 A13 2.14308 -0.00430 -0.01804 0.00000 -0.01700 2.12608 A14 2.03334 -0.00076 -0.01345 0.00000 -0.01241 2.02092 A15 2.10676 0.00504 0.03147 0.00000 0.02915 2.13590 A16 2.15271 -0.00043 0.00122 0.00000 0.00206 2.15477 A17 2.09496 0.00147 0.00787 0.00000 0.00616 2.10113 A18 2.03549 -0.00105 -0.00912 0.00000 -0.00828 2.02722 A19 2.05294 -0.00643 -0.01689 0.00000 -0.02248 2.03047 A20 2.28834 0.00214 0.05113 0.00000 0.04892 2.33726 A21 1.02789 0.07270 0.35054 0.00000 0.35004 1.37794 A22 1.93256 0.00830 -0.01238 0.00000 -0.01714 1.91543 A23 1.83794 -0.02483 -0.11711 0.00000 -0.12196 1.71598 A24 1.78783 -0.02934 -0.12481 0.00000 -0.13813 1.64971 A25 1.48188 0.02547 0.07026 0.00000 0.07026 1.55214 A26 2.61604 -0.03219 -0.08027 0.00000 -0.08145 2.53459 A27 1.60688 0.00004 -0.00942 0.00000 -0.01129 1.59558 A28 1.88821 -0.00637 -0.01659 0.00000 -0.01196 1.87625 A29 1.94310 0.00401 0.00869 0.00000 0.00892 1.95202 A30 1.87083 0.01454 0.04118 0.00000 0.03823 1.90907 D1 -0.00503 -0.00093 -0.01036 0.00000 -0.01082 -0.01585 D2 2.03092 0.01414 0.03442 0.00000 0.03429 2.06521 D3 -1.96062 0.00248 0.00062 0.00000 -0.00052 -1.96114 D4 -1.99778 0.00724 0.03127 0.00000 0.03075 -1.96703 D5 0.03818 0.02232 0.07605 0.00000 0.07585 0.11403 D6 2.32982 0.01065 0.04225 0.00000 0.04104 2.37086 D7 2.70822 -0.01794 -0.05824 0.00000 -0.05873 2.64949 D8 -1.53901 -0.00287 -0.01345 0.00000 -0.01363 -1.55263 D9 0.75263 -0.01453 -0.04725 0.00000 -0.04844 0.70419 D10 2.21907 0.01061 0.04822 0.00000 0.04948 2.26855 D11 -0.76073 -0.02455 -0.10031 0.00000 -0.10356 -0.86429 D12 0.61607 0.00177 0.01377 0.00000 0.01383 0.62990 D13 -2.25837 0.02052 0.08694 0.00000 0.08867 -2.16970 D14 1.04502 -0.01464 -0.06160 0.00000 -0.06438 0.98064 D15 2.42182 0.01168 0.05248 0.00000 0.05301 2.47483 D16 -0.40083 0.02488 0.10485 0.00000 0.10556 -0.29527 D17 2.90256 -0.01028 -0.04368 0.00000 -0.04749 2.85507 D18 -2.00383 0.01604 0.07040 0.00000 0.06990 -1.93393 D19 -1.07187 -0.00217 -0.01621 0.00000 -0.01456 -1.08644 D20 0.98919 0.00629 0.02015 0.00000 0.01928 1.00847 D21 -3.01333 -0.00630 -0.02589 0.00000 -0.02483 -3.03815 D22 -3.10046 -0.00523 -0.02226 0.00000 -0.02079 -3.12125 D23 -1.03939 0.00323 0.01411 0.00000 0.01305 -1.02634 D24 1.24128 -0.00936 -0.03194 0.00000 -0.03105 1.21022 D25 1.11887 0.00303 0.00024 0.00000 0.00051 1.11939 D26 -3.10325 0.01149 0.03661 0.00000 0.03435 -3.06890 D27 -0.82258 -0.00110 -0.00944 0.00000 -0.00975 -0.83233 D28 -1.18300 0.02685 0.09564 0.00000 0.09527 -1.08774 D29 1.96537 0.02883 0.10145 0.00000 0.10200 2.06737 D30 1.96478 0.03235 0.11574 0.00000 0.11568 2.08046 D31 -1.17004 0.03434 0.12154 0.00000 0.12242 -1.04762 D32 -1.83862 -0.00381 0.01053 0.00000 0.01143 -1.82719 D33 1.78759 0.02193 0.07167 0.00000 0.07110 1.85869 D34 -0.26375 0.00582 0.02671 0.00000 0.02659 -0.23716 D35 1.29716 -0.00900 -0.00833 0.00000 -0.00787 1.28929 D36 -1.35981 0.01674 0.05281 0.00000 0.05180 -1.30801 D37 2.87203 0.00063 0.00785 0.00000 0.00729 2.87932 D38 0.39896 -0.02877 -0.13757 0.00000 -0.13350 0.26546 D39 -2.87277 -0.00074 -0.00940 0.00000 -0.01006 -2.88284 D40 1.49028 0.04198 0.20804 0.00000 0.20171 1.69199 D41 -2.73630 -0.02691 -0.13217 0.00000 -0.12728 -2.86358 D42 0.27515 0.00112 -0.00400 0.00000 -0.00384 0.27132 D43 -1.64498 0.04384 0.21344 0.00000 0.20794 -1.43704 Item Value Threshold Converged? Maximum Force 0.089295 0.000450 NO RMS Force 0.021577 0.000300 NO Maximum Displacement 0.634120 0.001800 NO RMS Displacement 0.121556 0.001200 NO Predicted change in Energy=-4.582986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313802 1.065889 -0.012970 2 1 0 -0.003493 0.187055 0.604760 3 1 0 -0.000690 0.771958 -1.089160 4 6 0 1.831011 1.178035 -0.017072 5 1 0 2.270125 0.387761 0.595101 6 1 0 2.232052 1.074416 -1.022668 7 6 0 1.646876 3.695056 0.019489 8 1 0 2.265400 4.222851 -0.697148 9 6 0 0.271254 3.746371 -0.031690 10 1 0 -0.297898 4.661927 0.087998 11 6 0 -0.506562 2.527161 -0.239977 12 6 0 2.366480 2.901193 1.020967 13 1 0 -1.532064 2.785756 -0.512429 14 1 0 -0.779144 2.283029 0.946694 15 1 0 2.298574 3.430059 1.967391 16 1 0 3.420445 2.767148 0.754250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120096 0.000000 3 H 1.159088 1.792062 0.000000 4 C 1.521354 2.175804 2.160879 0.000000 5 H 2.157964 2.282480 2.853234 1.091839 0.000000 6 H 2.167774 2.904065 2.254115 1.087563 1.757875 7 C 2.947992 3.920756 3.533847 2.524012 3.414377 8 H 3.774022 4.809416 4.146987 3.149936 4.046955 9 C 2.680886 3.626194 3.168490 3.004897 3.958361 10 H 3.649091 4.514221 4.075033 4.084213 5.012025 11 C 1.691108 2.538258 2.014387 2.708150 3.603385 12 C 2.941233 3.627195 3.819656 2.081712 2.551076 13 H 2.571891 3.215258 2.594823 3.760375 4.629649 14 H 1.896554 2.260898 2.652174 2.993789 3.607452 15 H 3.667485 4.203968 4.657748 3.037815 3.337599 16 H 3.624105 4.289822 4.368421 2.376240 2.647649 6 7 8 9 10 6 H 0.000000 7 C 2.880325 0.000000 8 H 3.165393 1.083840 0.000000 9 C 3.459206 1.377530 2.155571 0.000000 10 H 4.528184 2.172943 2.716567 1.084666 0.000000 11 C 3.197355 2.463452 3.281485 1.461114 2.169869 12 C 2.744381 1.466630 2.170003 2.492466 3.327089 13 H 4.166244 3.348943 4.064492 2.099011 2.324585 14 H 3.795581 2.956197 3.966658 2.049864 2.574512 15 H 3.807089 2.071051 2.780177 2.864683 3.433844 16 H 2.726730 2.132236 2.357913 3.390278 4.226127 11 12 13 14 15 11 C 0.000000 12 C 3.159786 0.000000 13 H 1.092133 4.190855 0.000000 14 H 1.241808 3.206649 1.717166 0.000000 15 H 3.681913 1.086291 4.608516 3.439455 0.000000 16 H 4.058012 1.095422 5.111963 4.231779 1.780381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409158 0.650718 -0.120537 2 1 0 -2.049409 1.204820 -0.853794 3 1 0 -2.081344 0.564943 0.819832 4 6 0 -0.213187 1.504050 0.274424 5 1 0 -0.237555 2.457839 -0.256427 6 1 0 -0.218080 1.722009 1.339912 7 6 0 1.235926 -0.560950 0.354906 8 1 0 1.856514 -0.666552 1.237191 9 6 0 0.234454 -1.459547 0.059666 10 1 0 0.413808 -2.510334 -0.140781 11 6 0 -1.156373 -1.018035 -0.014653 12 6 0 1.509650 0.612626 -0.481035 13 1 0 -1.820284 -1.884963 0.005639 14 1 0 -1.231180 -0.866223 -1.244875 15 1 0 2.014401 0.264445 -1.377709 16 1 0 2.145257 1.340842 0.034382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570832 3.9953202 2.3498355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8411614594 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.006935 -0.007882 0.005823 Ang= 1.38 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) = 0.236302724072 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0114 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 -0.005984666 0.023329224 -0.087197621 2 1 -0.008842772 0.030109913 0.003436570 3 1 0.008954221 -0.010756382 0.014164643 4 6 -0.017903614 0.023513766 0.058361365 5 1 0.003722094 0.008214963 0.004150612 6 1 0.007430150 0.022818736 0.006057436 7 6 -0.013940519 0.011922885 0.005759776 8 1 -0.001668534 0.017639092 0.008359676 9 6 0.029488162 -0.003522539 -0.018732563 10 1 0.003879472 0.004837281 -0.021617288 11 6 0.006007682 -0.041882877 0.147890298 12 6 0.002662052 -0.043960963 -0.091089477 13 1 0.008425416 -0.023240150 -0.023578835 14 1 -0.008186266 0.015113542 -0.022925884 15 1 -0.013995725 -0.031607040 0.010598152 16 1 -0.000047151 -0.002529451 0.006363140 ------------------------------------------------------------------- Cartesian Forces: Max 0.147890298 RMS 0.033634153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075948397 RMS 0.015362999 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.01099 0.01456 0.01655 0.01915 Eigenvalues --- 0.02600 0.02621 0.03481 0.04124 0.04595 Eigenvalues --- 0.05058 0.05709 0.06299 0.06663 0.07454 Eigenvalues --- 0.08028 0.08264 0.08724 0.10191 0.11515 Eigenvalues --- 0.13703 0.15572 0.15992 0.15999 0.16480 Eigenvalues --- 0.18081 0.21795 0.27780 0.30666 0.31605 Eigenvalues --- 0.32449 0.32707 0.32815 0.32947 0.33024 Eigenvalues --- 0.33033 0.33051 0.33964 0.35476 0.35479 Eigenvalues --- 0.40338 0.56034 RFO step: Lambda=-1.33781037D-01 EMin= 5.33772830D-03 Quartic linear search produced a step of 0.51613. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.09106927 RMS(Int)= 0.02833412 Iteration 2 RMS(Cart)= 0.03463766 RMS(Int)= 0.00557340 Iteration 3 RMS(Cart)= 0.00648505 RMS(Int)= 0.00310217 Iteration 4 RMS(Cart)= 0.00001128 RMS(Int)= 0.00310216 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00310216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11668 -0.01922 0.00933 -0.04267 -0.03334 2.08333 R2 2.19036 -0.01285 0.03347 -0.03937 -0.00590 2.18446 R3 2.87494 -0.01549 -0.01258 -0.02786 -0.03998 2.83496 R4 3.19573 -0.05366 0.16657 -0.15985 0.00741 3.20314 R5 2.06328 -0.00212 -0.00904 -0.00093 -0.00997 2.05330 R6 2.05520 -0.00504 -0.01304 -0.00574 -0.01878 2.03642 R7 3.93387 -0.07595 -0.08737 -0.37835 -0.46552 3.46835 R8 2.04816 0.00211 -0.00031 0.00434 0.00404 2.05220 R9 2.60315 -0.01876 0.02590 -0.03892 -0.01358 2.58958 R10 2.77153 -0.00220 -0.02184 0.01279 -0.01009 2.76144 R11 2.04972 -0.00034 0.00023 -0.00069 -0.00046 2.04926 R12 2.76111 0.00873 -0.02549 0.02288 -0.00257 2.75854 R13 2.06383 -0.00753 -0.00899 -0.01224 -0.02123 2.04261 R14 2.34668 -0.02308 0.08513 -0.07869 0.00644 2.35312 R15 2.05279 -0.00528 -0.01599 -0.00507 -0.02106 2.03173 R16 2.07005 -0.00129 -0.00685 0.00008 -0.00677 2.06327 A1 1.80928 -0.00222 -0.01375 -0.00212 -0.01278 1.79650 A2 1.91966 0.01279 0.00212 0.04175 0.04002 1.95967 A3 2.23265 -0.02156 -0.00370 -0.08585 -0.08924 2.14341 A4 1.86166 -0.00095 -0.01216 0.00135 -0.01116 1.85050 A5 1.53365 0.01214 0.04842 0.05290 0.10350 1.63715 A6 2.00394 0.00251 -0.01151 0.01087 -0.00288 2.00105 A7 1.92433 0.00389 0.00373 0.01811 0.02215 1.94648 A8 1.94251 0.00598 0.01579 0.02464 0.04274 1.98526 A9 1.89252 0.00808 0.00916 0.03708 0.04426 1.93678 A10 1.87670 0.00540 0.00922 0.02356 0.02720 1.90391 A11 1.78862 -0.00793 -0.01017 -0.03310 -0.04362 1.74499 A12 2.03206 -0.01585 -0.02822 -0.07180 -0.10021 1.93185 A13 2.12608 0.00160 -0.00877 0.00396 -0.00524 2.12084 A14 2.02092 0.00882 -0.00641 0.02856 0.02166 2.04259 A15 2.13590 -0.01052 0.01504 -0.03283 -0.01727 2.11863 A16 2.15477 -0.00306 0.00106 -0.00977 -0.00746 2.14730 A17 2.10113 -0.00040 0.00318 -0.00476 -0.00410 2.09703 A18 2.02722 0.00345 -0.00427 0.01434 0.01117 2.03838 A19 2.03047 0.00392 -0.01160 0.00764 -0.01380 2.01666 A20 2.33726 -0.02385 0.02525 -0.07978 -0.06045 2.27681 A21 1.37794 0.01630 0.18067 0.07654 0.26045 1.63838 A22 1.91543 0.02008 -0.00884 0.07312 0.05501 1.97044 A23 1.71598 0.00567 -0.06295 0.04250 -0.02149 1.69449 A24 1.64971 -0.00745 -0.07129 -0.01218 -0.07933 1.57037 A25 1.55214 0.01521 0.03626 0.06860 0.10539 1.65753 A26 2.53459 -0.03455 -0.04204 -0.14539 -0.19037 2.34422 A27 1.59558 0.00712 -0.00583 0.02792 0.01644 1.61203 A28 1.87625 0.00354 -0.00617 0.01936 0.02318 1.89943 A29 1.95202 0.00556 0.00460 0.02620 0.02788 1.97990 A30 1.90907 0.00820 0.01973 0.02720 0.03840 1.94747 D1 -0.01585 0.00425 -0.00558 0.02730 0.02266 0.00681 D2 2.06521 0.01737 0.01770 0.08438 0.10381 2.16902 D3 -1.96114 0.00738 -0.00027 0.03765 0.03886 -1.92229 D4 -1.96703 0.00133 0.01587 0.00955 0.02477 -1.94226 D5 0.11403 0.01445 0.03915 0.06663 0.10592 0.21995 D6 2.37086 0.00445 0.02118 0.01990 0.04097 2.41183 D7 2.64949 -0.01309 -0.03031 -0.05595 -0.08861 2.56088 D8 -1.55263 0.00004 -0.00703 0.00113 -0.00746 -1.56010 D9 0.70419 -0.00996 -0.02500 -0.04560 -0.07241 0.63178 D10 2.26855 0.01190 0.02554 0.06313 0.08933 2.35788 D11 -0.86429 -0.01361 -0.05345 -0.09989 -0.14684 -1.01113 D12 0.62990 -0.00173 0.00714 -0.02052 -0.01305 0.61685 D13 -2.16970 0.01486 0.04576 0.08717 0.13006 -2.03965 D14 0.98064 -0.01064 -0.03323 -0.07584 -0.10611 0.87453 D15 2.47483 0.00123 0.02736 0.00353 0.02768 2.50251 D16 -0.29527 0.01982 0.05448 0.11484 0.16795 -0.12733 D17 2.85507 -0.00569 -0.02451 -0.04817 -0.06822 2.78685 D18 -1.93393 0.00619 0.03608 0.03119 0.06557 -1.86835 D19 -1.08644 0.00214 -0.00752 0.00482 -0.00038 -1.08681 D20 1.00847 0.00611 0.00995 0.03769 0.04319 1.05165 D21 -3.03815 -0.00364 -0.01281 -0.02243 -0.03449 -3.07264 D22 -3.12125 -0.00178 -0.01073 -0.01505 -0.02160 3.14034 D23 -1.02634 0.00219 0.00673 0.01782 0.02197 -1.00438 D24 1.21022 -0.00756 -0.01603 -0.04230 -0.05571 1.15451 D25 1.11939 0.00489 0.00026 0.01436 0.01523 1.13462 D26 -3.06890 0.00886 0.01773 0.04723 0.05880 -3.01010 D27 -0.83233 -0.00089 -0.00503 -0.01289 -0.01888 -0.85121 D28 -1.08774 0.02122 0.04917 0.11162 0.16175 -0.92598 D29 2.06737 0.02288 0.05265 0.12953 0.18228 2.24965 D30 2.08046 0.02568 0.05971 0.12563 0.18783 2.26829 D31 -1.04762 0.02735 0.06319 0.14354 0.20836 -0.83925 D32 -1.82719 -0.01048 0.00590 -0.04023 -0.03253 -1.85972 D33 1.85869 0.01892 0.03670 0.07868 0.11431 1.97301 D34 -0.23716 0.00322 0.01372 0.01705 0.03113 -0.20604 D35 1.28929 -0.01478 -0.00406 -0.05373 -0.05784 1.23145 D36 -1.30801 0.01462 0.02674 0.06518 0.08900 -1.21901 D37 2.87932 -0.00108 0.00376 0.00354 0.00582 2.88513 D38 0.26546 -0.01193 -0.06890 -0.08947 -0.15860 0.10686 D39 -2.88284 0.00739 -0.00519 0.03460 0.03543 -2.84740 D40 1.69199 0.00931 0.10411 0.01707 0.12092 1.81292 D41 -2.86358 -0.01033 -0.06569 -0.07266 -0.13918 -3.00276 D42 0.27132 0.00899 -0.00198 0.05141 0.05485 0.32616 D43 -1.43704 0.01091 0.10732 0.03388 0.14034 -1.29670 Item Value Threshold Converged? Maximum Force 0.075948 0.000450 NO RMS Force 0.015363 0.000300 NO Maximum Displacement 0.569846 0.001800 NO RMS Displacement 0.116310 0.001200 NO Predicted change in Energy=-8.353341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359220 1.079371 -0.010860 2 1 0 0.027197 0.236426 0.617318 3 1 0 0.092121 0.726980 -1.078912 4 6 0 1.849501 1.250510 0.008235 5 1 0 2.328539 0.503802 0.635582 6 1 0 2.301107 1.231101 -0.970005 7 6 0 1.640223 3.684558 -0.007020 8 1 0 2.262837 4.269480 -0.677514 9 6 0 0.272452 3.749218 -0.060531 10 1 0 -0.277591 4.682487 -0.011184 11 6 0 -0.516664 2.524175 -0.146867 12 6 0 2.323894 2.776353 0.911198 13 1 0 -1.532889 2.700423 -0.470241 14 1 0 -0.898003 2.503224 1.038336 15 1 0 2.182370 3.128509 1.917129 16 1 0 3.381855 2.639046 0.678870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102453 0.000000 3 H 1.155966 1.766933 0.000000 4 C 1.500197 2.172588 2.131750 0.000000 5 H 2.151135 2.316893 2.826811 1.086560 0.000000 6 H 2.171153 2.946122 2.268395 1.077626 1.762846 7 C 2.903099 3.857624 3.506115 2.443076 3.317216 8 H 3.774252 4.789592 4.174018 3.123344 3.988592 9 C 2.671718 3.585991 3.194298 2.955563 3.904457 10 H 3.658958 4.500597 4.113729 4.037742 4.967054 11 C 1.695030 2.472561 2.114056 2.691657 3.576214 12 C 2.754974 3.436918 3.625090 1.835371 2.289207 13 H 2.533558 3.112545 2.627854 3.711031 4.578057 14 H 2.169972 2.484276 2.935664 3.190483 3.817128 15 H 3.352608 3.833852 4.371812 2.698436 2.924519 16 H 3.470538 4.126754 4.191436 2.173911 2.381305 6 7 8 9 10 6 H 0.000000 7 C 2.717271 0.000000 8 H 3.052664 1.085976 0.000000 9 C 3.359092 1.370344 2.147784 0.000000 10 H 4.413738 2.161918 2.658636 1.084423 0.000000 11 C 3.207714 2.453204 3.324650 1.459756 2.175748 12 C 2.434594 1.461289 2.181092 2.469644 3.354379 13 H 4.136205 3.354361 4.112473 2.127695 2.390624 14 H 3.985729 2.988463 4.006833 2.032233 2.497116 15 H 3.456848 2.074961 2.835571 2.818547 3.490652 16 H 2.422625 2.144020 2.397977 3.383427 4.247748 11 12 13 14 15 11 C 0.000000 12 C 3.041688 0.000000 13 H 1.080901 4.097428 0.000000 14 H 1.245217 3.235952 1.648566 0.000000 15 H 3.451099 1.075146 4.436884 3.263734 0.000000 16 H 3.986663 1.091838 5.047665 4.297074 1.792100 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 -0.659269 1.369058 -0.046124 2 1 0 -0.859819 2.185645 -0.759124 3 1 0 -1.151291 1.749686 0.928193 4 6 0 0.802880 1.225031 0.257141 5 1 0 1.395728 1.960488 -0.279746 6 1 0 1.035994 1.283395 1.307630 7 6 0 0.623026 -1.210806 0.311650 8 1 0 1.095560 -1.762835 1.118694 9 6 0 -0.724035 -1.299076 0.076112 10 1 0 -1.240298 -2.243457 -0.056514 11 6 0 -1.527445 -0.086754 -0.049167 12 6 0 1.475793 -0.319269 -0.471497 13 1 0 -2.587096 -0.271586 0.057251 14 1 0 -1.648377 -0.109959 -1.288280 15 1 0 1.555350 -0.705285 -1.471797 16 1 0 2.458557 -0.155194 -0.024994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991321 4.3145070 2.4554432 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 144.3549692374 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944423 -0.008705 -0.017829 0.328134 Ang= -38.38 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) = 0.140286434571 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037141809 0.036910325 -0.074652854 2 1 -0.008055890 0.021230792 0.006709437 3 1 0.004554881 -0.003513297 0.015260115 4 6 0.002536749 0.041813736 0.070869213 5 1 0.002687773 -0.005064171 0.001525352 6 1 0.004313682 0.012036687 -0.002139153 7 6 -0.019809384 0.024529624 -0.005152316 8 1 -0.000954826 0.014926911 0.010772248 9 6 0.031283562 -0.000072197 -0.018409679 10 1 0.002511292 0.002780704 -0.019016924 11 6 0.008433299 -0.044210170 0.135172788 12 6 -0.000240452 -0.061684649 -0.081009043 13 1 0.005378433 -0.019062409 -0.025290623 14 1 0.006682361 -0.003945933 -0.031627163 15 1 -0.009691389 -0.023908160 0.008996885 16 1 0.007511717 0.007232208 0.007991717 ------------------------------------------------------------------- Cartesian Forces: Max 0.135172788 RMS 0.033182615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068766863 RMS 0.014577593 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.60D-02 DEPred=-8.35D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 8.4853D-01 2.6591D+00 Trust test= 1.15D+00 RLast= 8.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01105 0.01501 0.01635 0.01926 Eigenvalues --- 0.01980 0.02844 0.03209 0.03685 0.04755 Eigenvalues --- 0.04800 0.05347 0.05947 0.06746 0.07686 Eigenvalues --- 0.08088 0.08741 0.09008 0.10467 0.10967 Eigenvalues --- 0.13349 0.15894 0.15988 0.16057 0.16875 Eigenvalues --- 0.18298 0.21915 0.28542 0.31079 0.31892 Eigenvalues --- 0.32542 0.32777 0.32896 0.32988 0.33028 Eigenvalues --- 0.33043 0.33842 0.34922 0.35478 0.35508 Eigenvalues --- 0.42316 0.55993 RFO step: Lambda=-5.70543140D-02 EMin= 5.24519354D-03 Quartic linear search produced a step of 1.17868. Iteration 1 RMS(Cart)= 0.09460710 RMS(Int)= 0.06723094 Iteration 2 RMS(Cart)= 0.04918542 RMS(Int)= 0.03808010 Iteration 3 RMS(Cart)= 0.03321350 RMS(Int)= 0.01672216 Iteration 4 RMS(Cart)= 0.01885460 RMS(Int)= 0.01003463 Iteration 5 RMS(Cart)= 0.00009536 RMS(Int)= 0.01003441 Iteration 6 RMS(Cart)= 0.00000092 RMS(Int)= 0.01003441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08333 -0.00998 -0.03930 0.00529 -0.03401 2.04932 R2 2.18446 -0.01408 -0.00696 -0.02506 -0.03202 2.15244 R3 2.83496 0.00454 -0.04712 0.06917 0.02444 2.85940 R4 3.20314 -0.06877 0.00874 -0.15221 -0.14164 3.06150 R5 2.05330 0.00555 -0.01176 0.02954 0.01778 2.07109 R6 2.03642 0.00353 -0.02213 0.02807 0.00594 2.04236 R7 3.46835 -0.06765 -0.54870 -0.23418 -0.78460 2.68375 R8 2.05220 0.00084 0.00476 -0.00182 0.00294 2.05514 R9 2.58958 -0.01852 -0.01601 -0.01953 -0.03803 2.55155 R10 2.76144 0.01341 -0.01190 0.07211 0.06099 2.82243 R11 2.04926 0.00025 -0.00054 0.00183 0.00129 2.05055 R12 2.75854 0.01610 -0.00303 0.04088 0.03655 2.79509 R13 2.04261 -0.00060 -0.02502 0.01591 -0.00911 2.03349 R14 2.35312 -0.03208 0.00759 -0.07670 -0.06911 2.28401 R15 2.03173 0.00186 -0.02482 0.02033 -0.00450 2.02723 R16 2.06327 0.00467 -0.00798 0.02340 0.01542 2.07870 A1 1.79650 0.00022 -0.01507 0.00461 -0.00115 1.79535 A2 1.95967 0.00801 0.04717 0.00803 0.04394 2.00361 A3 2.14341 -0.01687 -0.10519 -0.03204 -0.13743 2.00598 A4 1.85050 0.00156 -0.01315 0.01887 0.00078 1.85128 A5 1.63715 0.00645 0.12199 0.00076 0.12805 1.76521 A6 2.00105 0.00306 -0.00340 0.00856 0.00157 2.00263 A7 1.94648 0.00132 0.02611 -0.02002 0.00269 1.94917 A8 1.98526 0.00068 0.05038 -0.04759 0.01017 1.99543 A9 1.93678 0.00518 0.05217 0.01798 0.06384 2.00062 A10 1.90391 0.00162 0.03206 -0.01662 0.00869 1.91259 A11 1.74499 -0.00071 -0.05142 0.06524 0.01529 1.76029 A12 1.93185 -0.00838 -0.11811 0.01454 -0.10385 1.82800 A13 2.12084 0.00491 -0.00618 0.02130 0.01319 2.13403 A14 2.04259 0.00843 0.02553 0.01167 0.03602 2.07861 A15 2.11863 -0.01353 -0.02036 -0.03317 -0.05155 2.06708 A16 2.14730 -0.00242 -0.00880 -0.00176 -0.00833 2.13898 A17 2.09703 0.00081 -0.00483 0.00738 -0.00293 2.09409 A18 2.03838 0.00154 0.01316 -0.00623 0.00929 2.04767 A19 2.01666 0.00589 -0.01627 0.01986 -0.02550 1.99116 A20 2.27681 -0.02393 -0.07125 -0.06227 -0.13896 2.13785 A21 1.63838 0.00092 0.30698 -0.07192 0.24851 1.88690 A22 1.97044 0.01465 0.06484 0.03221 0.06138 2.03181 A23 1.69449 0.01092 -0.02533 0.06966 0.03611 1.73060 A24 1.57037 0.00428 -0.09351 0.05866 -0.01121 1.55916 A25 1.65753 0.01493 0.12422 0.07477 0.19832 1.85585 A26 2.34422 -0.03111 -0.22439 -0.09278 -0.32239 2.02183 A27 1.61203 0.01205 0.01938 0.10476 0.11382 1.72585 A28 1.89943 0.00367 0.02733 -0.01957 0.03573 1.93516 A29 1.97990 0.00189 0.03286 -0.01904 -0.01233 1.96757 A30 1.94747 0.00096 0.04526 -0.03345 0.00090 1.94837 D1 0.00681 0.00848 0.02671 0.07305 0.10157 0.10838 D2 2.16902 0.01222 0.12236 -0.00176 0.12348 2.29250 D3 -1.92229 0.00569 0.04580 -0.00493 0.04266 -1.87962 D4 -1.94226 0.00357 0.02920 0.05335 0.08099 -1.86127 D5 0.21995 0.00731 0.12485 -0.02146 0.10290 0.32285 D6 2.41183 0.00078 0.04829 -0.02464 0.02208 2.43391 D7 2.56088 -0.00599 -0.10444 0.03911 -0.07174 2.48914 D8 -1.56010 -0.00225 -0.00880 -0.03570 -0.04983 -1.60992 D9 0.63178 -0.00878 -0.08535 -0.03888 -0.13064 0.50114 D10 2.35788 0.01001 0.10529 0.02266 0.12492 2.48280 D11 -1.01113 -0.00720 -0.17308 -0.03097 -0.17853 -1.18966 D12 0.61685 -0.00355 -0.01538 -0.02254 -0.04071 0.57613 D13 -2.03965 0.01008 0.15330 0.01986 0.15890 -1.88075 D14 0.87453 -0.00714 -0.12507 -0.03377 -0.14455 0.72998 D15 2.50251 -0.00349 0.03263 -0.02534 -0.00674 2.49577 D16 -0.12733 0.01585 0.19796 0.04347 0.23041 0.10309 D17 2.78685 -0.00137 -0.08041 -0.01016 -0.07304 2.71381 D18 -1.86835 0.00228 0.07729 -0.00173 0.06477 -1.80358 D19 -1.08681 0.00447 -0.00044 0.04196 0.05157 -1.03524 D20 1.05165 0.00578 0.05090 0.03453 0.07170 1.12335 D21 -3.07264 -0.00005 -0.04065 0.04304 -0.00396 -3.07660 D22 3.14034 0.00126 -0.02546 0.02332 0.01125 -3.13160 D23 -1.00438 0.00257 0.02589 0.01589 0.03137 -0.97301 D24 1.15451 -0.00325 -0.06566 0.02440 -0.04429 1.11023 D25 1.13462 0.00288 0.01796 0.00426 0.03100 1.16562 D26 -3.01010 0.00420 0.06930 -0.00317 0.05112 -2.95897 D27 -0.85121 -0.00163 -0.02225 0.00534 -0.02453 -0.87574 D28 -0.92598 0.01920 0.19065 0.07694 0.26565 -0.66033 D29 2.24965 0.02140 0.21485 0.09891 0.30874 2.55840 D30 2.26829 0.02325 0.22139 0.08143 0.30329 2.57158 D31 -0.83925 0.02545 0.24559 0.10340 0.34638 -0.49288 D32 -1.85972 -0.01206 -0.03834 -0.07319 -0.11086 -1.97058 D33 1.97301 0.01341 0.13474 0.00014 0.12793 2.10094 D34 -0.20604 0.00799 0.03669 0.07244 0.10808 -0.09796 D35 1.23145 -0.01600 -0.06818 -0.07712 -0.14782 1.08363 D36 -1.21901 0.00946 0.10490 -0.00379 0.09096 -1.12804 D37 2.88513 0.00405 0.00685 0.06851 0.07111 2.95625 D38 0.10686 -0.00772 -0.18694 -0.01455 -0.21040 -0.10354 D39 -2.84740 0.01142 0.04177 0.04202 0.09930 -2.74810 D40 1.81292 -0.00011 0.14253 -0.05687 0.08443 1.89734 D41 -3.00276 -0.00558 -0.16405 0.00602 -0.16920 3.11123 D42 0.32616 0.01356 0.06465 0.06259 0.14050 0.46667 D43 -1.29670 0.00203 0.16541 -0.03629 0.12563 -1.17108 Item Value Threshold Converged? Maximum Force 0.068767 0.000450 NO RMS Force 0.014578 0.000300 NO Maximum Displacement 0.896614 0.001800 NO RMS Displacement 0.159955 0.001200 NO Predicted change in Energy=-1.229511D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386729 1.153149 0.013070 2 1 0 0.016741 0.373336 0.669609 3 1 0 0.177944 0.731567 -1.024259 4 6 0 1.880937 1.382375 0.079099 5 1 0 2.377102 0.638215 0.712502 6 1 0 2.368548 1.420682 -0.884659 7 6 0 1.634123 3.698648 -0.041506 8 1 0 2.268884 4.387307 -0.594277 9 6 0 0.286456 3.750026 -0.106719 10 1 0 -0.260427 4.685884 -0.157097 11 6 0 -0.506120 2.504740 -0.012865 12 6 0 2.267005 2.585537 0.727372 13 1 0 -1.496796 2.535101 -0.431891 14 1 0 -0.981813 2.661963 1.087052 15 1 0 2.023209 2.654041 1.769821 16 1 0 3.353645 2.523093 0.568282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.139023 1.738822 0.000000 4 C 1.513130 2.200475 2.130994 0.000000 5 H 2.171623 2.375564 2.803809 1.095971 0.000000 6 H 2.192053 3.007271 2.300676 1.080769 1.778553 7 C 2.835231 3.765542 3.448163 2.332506 3.238332 8 H 3.790930 4.772998 4.233361 3.103796 3.971784 9 C 2.601572 3.475265 3.156699 2.860536 3.837355 10 H 3.595551 4.399811 4.071948 3.943906 4.908807 11 C 1.620077 2.298268 2.152906 2.639356 3.510419 12 C 2.469291 3.156082 3.296906 1.420177 1.950488 13 H 2.378119 2.859602 2.531480 3.605409 4.462612 14 H 2.302795 2.531636 3.086924 3.293729 3.939309 15 H 2.831416 3.230789 3.861061 2.120357 2.303632 16 H 3.314755 3.970724 3.978797 1.925982 2.127722 6 7 8 9 10 6 H 0.000000 7 C 2.537601 0.000000 8 H 2.982468 1.087533 0.000000 9 C 3.219649 1.350221 2.138658 0.000000 10 H 4.254692 2.139466 2.584122 1.085104 0.000000 11 C 3.193575 2.450893 3.403343 1.479096 2.199673 12 C 1.991443 1.493563 2.234532 2.444241 3.403183 13 H 4.048187 3.362870 4.199688 2.182148 2.495995 14 H 4.080851 3.031745 4.046073 2.053650 2.482854 15 H 2.947320 2.126852 2.941687 2.781887 3.613363 16 H 2.072864 2.170375 2.450212 3.371741 4.273799 11 12 13 14 15 11 C 0.000000 12 C 2.871359 0.000000 13 H 1.076078 3.938608 0.000000 14 H 1.208644 3.269560 1.608878 0.000000 15 H 3.098026 1.072766 4.153567 3.081622 0.000000 16 H 3.903313 1.099998 4.952502 4.368593 1.797471 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 -0.074218 1.438081 0.067750 2 1 0 -0.017771 2.285187 -0.606985 3 1 0 -0.262507 1.930260 1.077543 4 6 0 1.213674 0.657707 0.215780 5 1 0 2.044151 1.143742 -0.308843 6 1 0 1.498575 0.458667 1.239146 7 6 0 0.093969 -1.388468 0.212212 8 1 0 0.329513 -2.254011 0.827094 9 6 0 -1.166097 -0.923259 0.074696 10 1 0 -2.027120 -1.580304 0.008506 11 6 0 -1.404729 0.527207 -0.089408 12 6 0 1.209357 -0.616037 -0.412280 13 1 0 -2.384395 0.884269 0.176496 14 1 0 -1.732082 0.537844 -1.252828 15 1 0 1.118639 -0.610040 -1.481187 16 1 0 2.201264 -0.967004 -0.091439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9176296 4.5033365 2.6198949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.3489384295 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979598 -0.035025 -0.014624 0.197349 Ang= -23.19 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) = 0.640234900910E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0030 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 -0.043027871 0.024118248 -0.051539799 2 1 -0.002569371 0.006015804 0.010083702 3 1 0.000999741 0.000125970 0.009433858 4 6 -0.029467187 -0.075744938 -0.007525769 5 1 0.000098888 -0.028062218 -0.003763669 6 1 0.000079244 -0.014102723 -0.022786007 7 6 -0.009346810 0.023318404 -0.001238345 8 1 -0.000036485 0.006391022 0.012998935 9 6 0.012146006 0.000306263 -0.013009190 10 1 0.000030982 -0.000458761 -0.014115562 11 6 0.006412012 -0.016010589 0.089091807 12 6 0.028964951 0.074248512 0.006125992 13 1 0.003026540 -0.010022603 -0.023825266 14 1 0.015590200 -0.014865801 -0.021049589 15 1 -0.001897299 0.003840127 0.018200423 16 1 0.018996458 0.020903282 0.012918479 ------------------------------------------------------------------- Cartesian Forces: Max 0.089091807 RMS 0.025975767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126541738 RMS 0.017338813 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.63D-02 DEPred=-1.23D-01 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 1.4270D+00 3.9949D+00 Trust test= 6.20D-01 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01100 0.01450 0.01530 0.01881 Eigenvalues --- 0.02407 0.02965 0.03294 0.04554 0.04783 Eigenvalues --- 0.05296 0.05952 0.06428 0.06764 0.08198 Eigenvalues --- 0.08928 0.09116 0.10524 0.10936 0.12957 Eigenvalues --- 0.14223 0.15930 0.15968 0.17913 0.18686 Eigenvalues --- 0.21769 0.24267 0.28502 0.30519 0.31464 Eigenvalues --- 0.32255 0.32594 0.32826 0.32930 0.33028 Eigenvalues --- 0.33043 0.33095 0.34265 0.35450 0.35480 Eigenvalues --- 0.36936 0.55121 RFO step: Lambda=-8.36966504D-02 EMin= 4.89666830D-03 Quartic linear search produced a step of -0.15560. Iteration 1 RMS(Cart)= 0.07409352 RMS(Int)= 0.01824450 Iteration 2 RMS(Cart)= 0.02528136 RMS(Int)= 0.00138506 Iteration 3 RMS(Cart)= 0.00012973 RMS(Int)= 0.00138166 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00138166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04932 0.00266 0.00529 -0.01731 -0.01202 2.03731 R2 2.15244 -0.00882 0.00498 -0.03614 -0.03116 2.12128 R3 2.85940 0.01145 -0.00380 0.01653 0.01244 2.87184 R4 3.06150 -0.04154 0.02204 -0.16127 -0.13838 2.92312 R5 2.07109 0.01692 -0.00277 0.03306 0.03029 2.10138 R6 2.04236 0.01985 -0.00092 0.03407 0.03315 2.07550 R7 2.68375 0.12654 0.12209 0.25526 0.37692 3.06066 R8 2.05514 -0.00258 -0.00046 -0.00213 -0.00259 2.05255 R9 2.55155 -0.00441 0.00592 -0.02509 -0.01902 2.53253 R10 2.82243 0.01340 -0.00949 0.04143 0.03038 2.85281 R11 2.05055 0.00024 -0.00020 0.00048 0.00028 2.05083 R12 2.79509 0.01644 -0.00569 0.05158 0.04720 2.84228 R13 2.03349 0.00621 0.00142 0.00544 0.00685 2.04035 R14 2.28401 -0.02723 0.01075 -0.09333 -0.08258 2.20143 R15 2.02723 0.01836 0.00070 0.02914 0.02984 2.05707 R16 2.07870 0.01571 -0.00240 0.03034 0.02794 2.10663 A1 1.79535 0.00197 0.00018 0.01027 0.01109 1.80643 A2 2.00361 0.00319 -0.00684 0.02160 0.01363 2.01724 A3 2.00598 -0.01050 0.02138 -0.10115 -0.07833 1.92765 A4 1.85128 -0.00398 -0.00012 -0.00704 -0.00716 1.84412 A5 1.76521 0.00426 -0.01993 0.07722 0.05570 1.82090 A6 2.00263 0.00539 -0.00025 0.01759 0.01753 2.02016 A7 1.94917 -0.00400 -0.00042 -0.00772 -0.00580 1.94337 A8 1.99543 -0.00635 -0.00158 -0.01803 -0.02088 1.97455 A9 2.00062 -0.01888 -0.00993 -0.03419 -0.04508 1.95554 A10 1.91259 -0.00404 -0.00135 -0.00532 -0.00803 1.90456 A11 1.76029 0.02221 -0.00238 0.07809 0.07464 1.83492 A12 1.82800 0.01520 0.01616 -0.00158 0.01505 1.84305 A13 2.13403 0.00678 -0.00205 0.01474 0.01342 2.14745 A14 2.07861 0.00378 -0.00560 0.01960 0.01484 2.09344 A15 2.06708 -0.01047 0.00802 -0.03513 -0.02854 2.03854 A16 2.13898 -0.00473 0.00130 -0.02494 -0.02439 2.11459 A17 2.09409 0.00908 0.00046 0.03606 0.03790 2.13199 A18 2.04767 -0.00454 -0.00145 -0.01292 -0.01501 2.03267 A19 1.99116 0.02135 0.00397 0.05451 0.05773 2.04889 A20 2.13785 -0.02502 0.02162 -0.15123 -0.12965 2.00820 A21 1.88690 -0.00434 -0.03867 0.08588 0.04455 1.93145 A22 2.03181 -0.00126 -0.00955 0.00123 -0.01000 2.02182 A23 1.73060 0.00076 -0.00562 0.04328 0.03497 1.76557 A24 1.55916 0.01143 0.00175 0.04940 0.05255 1.61171 A25 1.85585 -0.00196 -0.03086 0.04785 0.01621 1.87206 A26 2.02183 -0.00631 0.05016 -0.14784 -0.09739 1.92444 A27 1.72585 0.02606 -0.01771 0.14058 0.12413 1.84998 A28 1.93516 -0.00141 -0.00556 0.00720 -0.00375 1.93142 A29 1.96757 -0.00627 0.00192 -0.01252 -0.01080 1.95678 A30 1.94837 -0.00789 -0.00014 -0.02479 -0.02168 1.92669 D1 0.10838 0.01057 -0.01580 0.07849 0.06300 0.17138 D2 2.29250 -0.00336 -0.01921 0.05032 0.03139 2.32389 D3 -1.87962 -0.00292 -0.00664 0.00622 0.00146 -1.87816 D4 -1.86127 0.00905 -0.01260 0.05946 0.04706 -1.81421 D5 0.32285 -0.00488 -0.01601 0.03129 0.01545 0.33830 D6 2.43391 -0.00444 -0.00344 -0.01281 -0.01448 2.41944 D7 2.48914 0.00373 0.01116 -0.03763 -0.02505 2.46409 D8 -1.60992 -0.01020 0.00775 -0.06580 -0.05666 -1.66658 D9 0.50114 -0.00976 0.02033 -0.10990 -0.08659 0.41455 D10 2.48280 0.00175 -0.01944 0.06329 0.04609 2.52889 D11 -1.18966 -0.00728 0.02778 -0.12137 -0.09232 -1.28198 D12 0.57613 -0.00734 0.00634 -0.06672 -0.06078 0.51536 D13 -1.88075 0.00248 -0.02472 0.08070 0.05738 -1.82337 D14 0.72998 -0.00655 0.02249 -0.10396 -0.08103 0.64895 D15 2.49577 -0.00661 0.00105 -0.04931 -0.04949 2.44629 D16 0.10309 0.00255 -0.03585 0.12527 0.09161 0.19470 D17 2.71381 -0.00648 0.01136 -0.05940 -0.04680 2.66701 D18 -1.80358 -0.00654 -0.01008 -0.00474 -0.01525 -1.81883 D19 -1.03524 0.00776 -0.00803 0.06929 0.06162 -0.97361 D20 1.12335 0.00015 -0.01116 0.01608 0.00736 1.13071 D21 -3.07660 0.00460 0.00062 0.01003 0.00954 -3.06706 D22 -3.13160 0.00754 -0.00175 0.04517 0.04461 -3.08699 D23 -0.97301 -0.00008 -0.00488 -0.00804 -0.00965 -0.98266 D24 1.11023 0.00438 0.00689 -0.01408 -0.00747 1.10275 D25 1.16562 -0.00129 -0.00482 0.02240 0.01766 1.18328 D26 -2.95897 -0.00891 -0.00795 -0.03081 -0.03660 -2.99558 D27 -0.87574 -0.00446 0.00382 -0.03686 -0.03443 -0.91017 D28 -0.66033 0.00506 -0.04134 0.13514 0.09360 -0.56673 D29 2.55840 0.00821 -0.04804 0.16395 0.11509 2.67349 D30 2.57158 0.00376 -0.04719 0.14447 0.09655 2.66813 D31 -0.49288 0.00691 -0.05390 0.17328 0.11804 -0.37484 D32 -1.97058 -0.01608 0.01725 -0.12292 -0.10694 -2.07751 D33 2.10094 -0.00589 -0.01991 0.02429 0.00484 2.10577 D34 -0.09796 0.01061 -0.01682 0.06132 0.04434 -0.05362 D35 1.08363 -0.01463 0.02300 -0.13209 -0.10977 0.97386 D36 -1.12804 -0.00445 -0.01415 0.01513 0.00200 -1.12604 D37 2.95625 0.01205 -0.01107 0.05216 0.04150 2.99775 D38 -0.10354 -0.01535 0.03274 -0.18361 -0.15247 -0.25601 D39 -2.74810 0.00129 -0.01545 0.03959 0.02492 -2.72317 D40 1.89734 -0.01180 -0.01314 -0.03865 -0.05047 1.84687 D41 3.11123 -0.01232 0.02633 -0.15560 -0.13138 2.97984 D42 0.46667 0.00433 -0.02186 0.06760 0.04601 0.51268 D43 -1.17108 -0.00876 -0.01955 -0.01064 -0.02938 -1.20046 Item Value Threshold Converged? Maximum Force 0.126542 0.000450 NO RMS Force 0.017339 0.000300 NO Maximum Displacement 0.337677 0.001800 NO RMS Displacement 0.093652 0.001200 NO Predicted change in Energy=-6.404175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341546 1.146879 -0.006161 2 1 0 -0.082798 0.426003 0.673957 3 1 0 0.107342 0.721737 -1.018330 4 6 0 1.854416 1.282745 0.041660 5 1 0 2.313517 0.480663 0.660077 6 1 0 2.319498 1.280650 -0.953316 7 6 0 1.655571 3.794650 -0.022063 8 1 0 2.263056 4.540781 -0.526047 9 6 0 0.319845 3.751105 -0.121844 10 1 0 -0.264341 4.658193 -0.238857 11 6 0 -0.454112 2.472386 0.045796 12 6 0 2.318481 2.670249 0.736415 13 1 0 -1.423167 2.443047 -0.429425 14 1 0 -0.923044 2.629291 1.100585 15 1 0 2.021084 2.685500 1.783448 16 1 0 3.429275 2.701784 0.647639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078096 0.000000 3 H 1.122535 1.728423 0.000000 4 C 1.519710 2.210567 2.119098 0.000000 5 H 2.185494 2.396979 2.782512 1.112002 0.000000 6 H 2.197110 3.024809 2.282596 1.098309 1.800848 7 C 2.955943 3.854109 3.582228 2.520568 3.446842 8 H 3.934597 4.886149 4.412997 3.332278 4.230130 9 C 2.606884 3.442633 3.166372 2.911089 3.909209 10 H 3.570794 4.333316 4.030064 3.995181 4.990510 11 C 1.546849 2.172590 2.124234 2.597030 3.464689 12 C 2.603910 3.287353 3.430010 1.619633 2.190923 13 H 2.230116 2.661298 2.377430 3.508670 4.358987 14 H 2.240897 2.396352 3.031544 3.263248 3.909728 15 H 2.896705 3.280643 3.920298 2.242616 2.491744 16 H 3.518416 4.185037 4.210853 2.204783 2.485649 6 7 8 9 10 6 H 0.000000 7 C 2.761924 0.000000 8 H 3.288495 1.086163 0.000000 9 C 3.285286 1.340155 2.136127 0.000000 10 H 4.312131 2.116310 2.546369 1.085253 0.000000 11 C 3.179839 2.490732 3.462408 1.504072 2.212418 12 C 2.187734 1.509641 2.257382 2.428869 3.402065 13 H 3.953880 3.386945 4.242412 2.200843 2.507203 14 H 4.068344 3.044282 4.055979 2.073059 2.518817 15 H 3.090717 2.150275 2.972270 2.767646 3.633787 16 H 2.411283 2.188352 2.473766 3.370717 4.272728 11 12 13 14 15 11 C 0.000000 12 C 2.864154 0.000000 13 H 1.079705 3.925651 0.000000 14 H 1.164945 3.262175 1.620414 0.000000 15 H 3.031740 1.088557 4.101031 3.022805 0.000000 16 H 3.936437 1.114782 4.977269 4.376425 1.809234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295108 0.707131 0.059704 2 1 0 -1.972304 1.137659 -0.660257 3 1 0 -1.840493 0.822394 1.034052 4 6 0 0.024390 1.439444 0.239045 5 1 0 0.017056 2.420757 -0.283946 6 1 0 0.291590 1.595356 1.292885 7 6 0 1.271657 -0.750756 0.214250 8 1 0 2.132735 -1.082117 0.787395 9 6 0 0.143287 -1.466398 0.111034 10 1 0 0.164005 -2.551436 0.117169 11 6 0 -1.192289 -0.822951 -0.142826 12 6 0 1.264967 0.624297 -0.408808 13 1 0 -2.054998 -1.386058 0.180294 14 1 0 -1.368567 -1.102527 -1.259902 15 1 0 1.148209 0.556007 -1.488929 16 1 0 2.181344 1.205355 -0.153150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096475 4.4725475 2.5310116 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8569149552 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.880148 0.005758 0.005647 -0.474631 Ang= 56.68 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) = 0.228802146173E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0011 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 -0.009547102 0.015518054 -0.033202687 2 1 0.000914927 -0.004543330 0.012425177 3 1 -0.000371565 -0.002466267 0.001651323 4 6 0.015906224 0.028652167 0.034172305 5 1 -0.002944573 0.000406197 -0.005857455 6 1 -0.002659386 -0.002877424 -0.001418901 7 6 0.002250834 -0.011078900 0.005088088 8 1 0.000067674 0.003408140 0.012021024 9 6 -0.004153246 -0.005148519 -0.008581087 10 1 -0.002118584 -0.001675746 -0.012347524 11 6 -0.001184354 0.014505561 0.056488659 12 6 0.000204656 -0.024968780 -0.039869486 13 1 -0.001192315 -0.001272648 -0.020870923 14 1 0.011749482 -0.010416304 -0.008011134 15 1 -0.000081827 -0.000291787 0.004118177 16 1 -0.006840846 0.002249587 0.004194443 ------------------------------------------------------------------- Cartesian Forces: Max 0.056488659 RMS 0.015110756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033166283 RMS 0.005711413 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.11D-02 DEPred=-6.40D-02 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-01 DXNew= 2.4000D+00 1.9780D+00 Trust test= 6.42D-01 RLast= 6.59D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.01112 0.01406 0.01536 0.01867 Eigenvalues --- 0.02651 0.03046 0.03422 0.04553 0.04887 Eigenvalues --- 0.05268 0.06087 0.06127 0.06841 0.08263 Eigenvalues --- 0.08740 0.09297 0.10712 0.10806 0.12957 Eigenvalues --- 0.13582 0.15916 0.15952 0.18653 0.19518 Eigenvalues --- 0.21751 0.28433 0.28960 0.30078 0.30906 Eigenvalues --- 0.32462 0.32611 0.32853 0.32933 0.33029 Eigenvalues --- 0.33043 0.33794 0.34491 0.35479 0.35498 Eigenvalues --- 0.44185 0.55279 RFO step: Lambda=-2.33505707D-02 EMin= 4.89580135D-03 Quartic linear search produced a step of 0.00906. Iteration 1 RMS(Cart)= 0.05042316 RMS(Int)= 0.00294095 Iteration 2 RMS(Cart)= 0.00312624 RMS(Int)= 0.00164308 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00164307 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00164307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03731 0.01052 -0.00011 0.02326 0.02316 2.06046 R2 2.12128 -0.00048 -0.00028 -0.00761 -0.00789 2.11339 R3 2.87184 0.00310 0.00011 0.01183 0.01304 2.88488 R4 2.92312 -0.00964 -0.00125 -0.05281 -0.05323 2.86989 R5 2.10138 -0.00477 0.00027 -0.00524 -0.00496 2.09642 R6 2.07550 0.00016 0.00030 0.00804 0.00834 2.08384 R7 3.06066 -0.03317 0.00341 -0.11130 -0.10792 2.95274 R8 2.05255 -0.00320 -0.00002 -0.00860 -0.00862 2.04393 R9 2.53253 0.00320 -0.00017 -0.00116 -0.00241 2.53012 R10 2.85281 -0.00865 0.00028 -0.01733 -0.01759 2.83522 R11 2.05083 0.00107 0.00000 0.00273 0.00274 2.05357 R12 2.84228 -0.00911 0.00043 -0.01711 -0.01711 2.82517 R13 2.04035 0.01029 0.00006 0.02747 0.02753 2.06788 R14 2.20143 -0.01339 -0.00075 -0.05274 -0.05348 2.14794 R15 2.05707 0.00398 0.00027 0.01700 0.01727 2.07434 R16 2.10663 -0.00709 0.00025 -0.01178 -0.01152 2.09511 A1 1.80643 0.00117 0.00010 0.01310 0.01408 1.82051 A2 2.01724 -0.00385 0.00012 -0.03964 -0.04082 1.97642 A3 1.92765 0.00013 -0.00071 -0.03007 -0.03203 1.89562 A4 1.84412 0.00017 -0.00006 0.01195 0.01102 1.85514 A5 1.82090 0.00181 0.00050 0.05548 0.05554 1.87644 A6 2.02016 0.00126 0.00016 0.00558 0.00511 2.02527 A7 1.94337 -0.00067 -0.00005 -0.01388 -0.01476 1.92862 A8 1.97455 -0.00379 -0.00019 -0.03740 -0.03730 1.93725 A9 1.95554 0.00124 -0.00041 0.00310 0.00210 1.95765 A10 1.90456 -0.00038 -0.00007 -0.01435 -0.01600 1.88856 A11 1.83492 0.00222 0.00068 0.04757 0.04844 1.88337 A12 1.84305 0.00191 0.00014 0.02232 0.02250 1.86556 A13 2.14745 0.00149 0.00012 0.01143 0.01249 2.15993 A14 2.09344 -0.00500 0.00013 -0.02264 -0.02143 2.07201 A15 2.03854 0.00360 -0.00026 0.01229 0.00990 2.04844 A16 2.11459 0.00480 -0.00022 0.01768 0.01866 2.13325 A17 2.13199 -0.00432 0.00034 -0.00769 -0.00974 2.12225 A18 2.03267 -0.00055 -0.00014 -0.01015 -0.00905 2.02361 A19 2.04889 -0.00202 0.00052 -0.01375 -0.02005 2.02885 A20 2.00820 -0.00344 -0.00117 -0.07046 -0.07739 1.93082 A21 1.93145 -0.00488 0.00040 0.02524 0.02627 1.95772 A22 2.02182 -0.00084 -0.00009 -0.04212 -0.05025 1.97157 A23 1.76557 0.00743 0.00032 0.07353 0.07471 1.84028 A24 1.61171 0.00745 0.00048 0.09128 0.09447 1.70618 A25 1.87206 0.00308 0.00015 0.03871 0.03641 1.90847 A26 1.92444 -0.00273 -0.00088 -0.05437 -0.05488 1.86956 A27 1.84998 0.00315 0.00112 0.06816 0.06997 1.91996 A28 1.93142 -0.00132 -0.00003 -0.01762 -0.01669 1.91473 A29 1.95678 -0.00076 -0.00010 -0.00872 -0.01186 1.94492 A30 1.92669 -0.00119 -0.00020 -0.02247 -0.02202 1.90467 D1 0.17138 0.00308 0.00057 0.06563 0.06546 0.23683 D2 2.32389 -0.00077 0.00028 0.00801 0.00826 2.33215 D3 -1.87816 -0.00008 0.00001 0.01283 0.01270 -1.86546 D4 -1.81421 0.00353 0.00043 0.06238 0.06249 -1.75172 D5 0.33830 -0.00033 0.00014 0.00476 0.00530 0.34360 D6 2.41944 0.00037 -0.00013 0.00958 0.00974 2.42918 D7 2.46409 0.00052 -0.00023 -0.01682 -0.01747 2.44662 D8 -1.66658 -0.00334 -0.00051 -0.07444 -0.07467 -1.74125 D9 0.41455 -0.00264 -0.00078 -0.06962 -0.07022 0.34433 D10 2.52889 0.00126 0.00042 0.04310 0.04227 2.57116 D11 -1.28198 -0.00799 -0.00084 -0.15275 -0.15120 -1.43318 D12 0.51536 -0.00345 -0.00055 -0.06288 -0.06349 0.45186 D13 -1.82337 0.00355 0.00052 0.07309 0.07160 -1.75177 D14 0.64895 -0.00571 -0.00073 -0.12275 -0.12187 0.52707 D15 2.44629 -0.00116 -0.00045 -0.03288 -0.03416 2.41212 D16 0.19470 0.00560 0.00083 0.12707 0.12676 0.32146 D17 2.66701 -0.00366 -0.00042 -0.06877 -0.06671 2.60030 D18 -1.81883 0.00089 -0.00014 0.02110 0.02100 -1.79784 D19 -0.97361 0.00303 0.00056 0.04208 0.04326 -0.93036 D20 1.13071 0.00174 0.00007 0.01293 0.01275 1.14346 D21 -3.06706 0.00069 0.00009 -0.00320 -0.00457 -3.07163 D22 -3.08699 0.00174 0.00040 0.02697 0.02831 -3.05867 D23 -0.98266 0.00045 -0.00009 -0.00218 -0.00219 -0.98485 D24 1.10275 -0.00059 -0.00007 -0.01831 -0.01952 1.08323 D25 1.18328 0.00037 0.00016 0.01269 0.01342 1.19670 D26 -2.99558 -0.00092 -0.00033 -0.01645 -0.01708 -3.01266 D27 -0.91017 -0.00196 -0.00031 -0.03259 -0.03441 -0.94457 D28 -0.56673 0.00789 0.00085 0.17660 0.17702 -0.38970 D29 2.67349 0.00877 0.00104 0.17913 0.17922 2.85271 D30 2.66813 0.00698 0.00087 0.16443 0.16533 2.83346 D31 -0.37484 0.00785 0.00107 0.16697 0.16752 -0.20731 D32 -2.07751 -0.00376 -0.00097 -0.09651 -0.09827 -2.17579 D33 2.10577 -0.00158 0.00004 -0.04410 -0.04393 2.06185 D34 -0.05362 0.00149 0.00040 0.00447 0.00415 -0.04947 D35 0.97386 -0.00253 -0.00099 -0.08289 -0.08537 0.88848 D36 -1.12604 -0.00035 0.00002 -0.03048 -0.03103 -1.15707 D37 2.99775 0.00273 0.00038 0.01810 0.01705 3.01480 D38 -0.25601 -0.00570 -0.00138 -0.17313 -0.17338 -0.42939 D39 -2.72317 0.00462 0.00023 0.03483 0.03435 -2.68882 D40 1.84687 -0.00752 -0.00046 -0.09625 -0.09576 1.75111 D41 2.97984 -0.00516 -0.00119 -0.17219 -0.17282 2.80703 D42 0.51268 0.00515 0.00042 0.03577 0.03492 0.54760 D43 -1.20046 -0.00699 -0.00027 -0.09531 -0.09520 -1.29565 Item Value Threshold Converged? Maximum Force 0.033166 0.000450 NO RMS Force 0.005711 0.000300 NO Maximum Displacement 0.266498 0.001800 NO RMS Displacement 0.050905 0.001200 NO Predicted change in Energy=-1.574291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335344 1.182625 -0.009040 2 1 0 -0.064363 0.467073 0.710046 3 1 0 0.091053 0.738433 -1.005905 4 6 0 1.856133 1.304679 0.044339 5 1 0 2.292406 0.471272 0.632402 6 1 0 2.290629 1.275896 -0.968766 7 6 0 1.651495 3.795019 -0.001697 8 1 0 2.269687 4.578627 -0.418423 9 6 0 0.322118 3.737877 -0.150326 10 1 0 -0.273655 4.617240 -0.379882 11 6 0 -0.442477 2.481018 0.115705 12 6 0 2.317221 2.646901 0.698039 13 1 0 -1.379735 2.424441 -0.446243 14 1 0 -0.892181 2.613802 1.151124 15 1 0 2.000664 2.620041 1.748756 16 1 0 3.421829 2.730721 0.653405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090350 0.000000 3 H 1.118358 1.744212 0.000000 4 C 1.526613 2.198421 2.130529 0.000000 5 H 2.178891 2.358052 2.757060 1.109377 0.000000 6 H 2.180118 3.003097 2.264592 1.102722 1.791971 7 C 2.925220 3.811295 3.575770 2.499158 3.443856 8 H 3.929645 4.860669 4.454062 3.332254 4.239707 9 C 2.559189 3.404080 3.127631 2.882976 3.894279 10 H 3.507846 4.296002 3.945892 3.960937 4.979803 11 C 1.518681 2.133585 2.139922 2.583114 3.433022 12 C 2.563572 3.228580 3.391385 1.562525 2.176760 13 H 2.162116 2.626498 2.306309 3.459101 4.296855 14 H 2.213834 2.342707 3.022670 3.239136 3.873126 15 H 2.815902 3.158881 3.843855 2.157801 2.438969 16 H 3.515939 4.157024 4.220970 2.203625 2.526093 6 7 8 9 10 6 H 0.000000 7 C 2.773030 0.000000 8 H 3.348335 1.081603 0.000000 9 C 3.256721 1.338880 2.138168 0.000000 10 H 4.252871 2.127269 2.543927 1.086702 0.000000 11 C 3.177777 2.474894 3.470028 1.495016 2.199444 12 C 2.158379 1.500332 2.231662 2.427012 3.428817 13 H 3.881205 3.356256 4.237873 2.170019 2.456865 14 H 4.051444 3.032252 4.039978 2.105192 2.596212 15 H 3.045609 2.136955 2.933445 2.770124 3.700328 16 H 2.455111 2.167019 2.427140 3.356867 4.275891 11 12 13 14 15 11 C 0.000000 12 C 2.825343 0.000000 13 H 1.094275 3.876383 0.000000 14 H 1.136643 3.241394 1.680817 0.000000 15 H 2.941959 1.097696 4.035267 2.953939 0.000000 16 H 3.909519 1.108683 4.935388 4.344200 1.797708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104450 0.938421 0.079393 2 1 0 -1.650363 1.516032 -0.667071 3 1 0 -1.615482 1.180613 1.044231 4 6 0 0.347404 1.381882 0.240664 5 1 0 0.511443 2.361833 -0.252799 6 1 0 0.613415 1.483749 1.305961 7 6 0 1.077298 -1.007544 0.179922 8 1 0 1.886407 -1.544290 0.656483 9 6 0 -0.185850 -1.449498 0.138285 10 1 0 -0.436039 -2.500784 0.252843 11 6 0 -1.323655 -0.538991 -0.195553 12 6 0 1.349415 0.356953 -0.381414 13 1 0 -2.275909 -0.872767 0.227819 14 1 0 -1.562367 -0.741088 -1.288316 15 1 0 1.175917 0.352635 -1.465303 16 1 0 2.392008 0.676735 -0.181623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6671709 4.5796894 2.5790364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5941669696 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994086 -0.003302 -0.002044 0.108523 Ang= -12.47 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) = 0.642922471147E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0003 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 -0.000872001 -0.005279598 -0.016738173 2 1 0.002029295 -0.005242911 0.007432165 3 1 -0.000878729 -0.000549453 0.001376541 4 6 0.010386554 0.010667252 0.012785357 5 1 -0.001023660 0.000351612 -0.003490964 6 1 -0.000886664 -0.003066115 -0.001447370 7 6 -0.001912310 -0.005573398 -0.000749803 8 1 0.000010938 0.003614067 0.007164463 9 6 -0.001235624 0.004278462 -0.001997099 10 1 0.000145692 -0.001767275 -0.008430483 11 6 -0.013410798 0.015779676 0.025061963 12 6 0.002683242 -0.010920209 -0.014434138 13 1 -0.002194684 0.001347679 -0.011374999 14 1 0.008330072 -0.005770312 -0.003021669 15 1 0.001943349 0.003047835 0.005988602 16 1 -0.003114673 -0.000917312 0.001875606 ------------------------------------------------------------------- Cartesian Forces: Max 0.025061963 RMS 0.007513427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012330226 RMS 0.003073251 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.65D-02 DEPred=-1.57D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 3.3266D+00 1.8518D+00 Trust test= 1.04D+00 RLast= 6.17D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.01115 0.01333 0.01568 0.01771 Eigenvalues --- 0.02911 0.03172 0.03608 0.04348 0.04939 Eigenvalues --- 0.05232 0.05767 0.06133 0.07196 0.08345 Eigenvalues --- 0.08747 0.09227 0.10353 0.10968 0.12434 Eigenvalues --- 0.12864 0.15926 0.15959 0.18965 0.19803 Eigenvalues --- 0.21770 0.27884 0.29373 0.29682 0.30648 Eigenvalues --- 0.32260 0.32697 0.32859 0.32933 0.33026 Eigenvalues --- 0.33048 0.33184 0.35001 0.35479 0.35536 Eigenvalues --- 0.44444 0.55094 RFO step: Lambda=-6.77076298D-03 EMin= 4.80462641D-03 Quartic linear search produced a step of 0.58620. Iteration 1 RMS(Cart)= 0.05191966 RMS(Int)= 0.00346512 Iteration 2 RMS(Cart)= 0.00301537 RMS(Int)= 0.00177999 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00177996 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00177996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06046 0.00760 0.01357 0.02457 0.03815 2.09861 R2 2.11339 -0.00082 -0.00463 -0.00068 -0.00531 2.10808 R3 2.88488 0.00584 0.00765 0.02192 0.03075 2.91563 R4 2.86989 0.01233 -0.03120 0.07045 0.04000 2.90989 R5 2.09642 -0.00252 -0.00291 -0.00890 -0.01181 2.08461 R6 2.08384 0.00106 0.00489 0.00278 0.00767 2.09151 R7 2.95274 -0.00877 -0.06326 0.00080 -0.06226 2.89048 R8 2.04393 -0.00014 -0.00505 0.00254 -0.00251 2.04142 R9 2.53012 0.00266 -0.00141 0.00808 0.00550 2.53562 R10 2.83522 0.00175 -0.01031 0.00884 -0.00209 2.83313 R11 2.05357 0.00027 0.00160 -0.00006 0.00155 2.05512 R12 2.82517 0.00113 -0.01003 0.01214 0.00158 2.82675 R13 2.06788 0.00765 0.01614 0.02347 0.03961 2.10749 R14 2.14794 -0.00672 -0.03135 -0.00988 -0.04124 2.10671 R15 2.07434 0.00510 0.01012 0.01833 0.02846 2.10280 R16 2.09511 -0.00325 -0.00676 -0.00934 -0.01609 2.07902 A1 1.82051 0.00037 0.00825 0.00519 0.01398 1.83449 A2 1.97642 -0.00333 -0.02393 -0.03698 -0.06166 1.91476 A3 1.89562 0.00252 -0.01878 0.03158 0.01085 1.90647 A4 1.85514 0.00095 0.00646 0.01382 0.01971 1.87485 A5 1.87644 0.00018 0.03256 -0.00905 0.02310 1.89954 A6 2.02527 -0.00049 0.00300 -0.00335 -0.00124 2.02403 A7 1.92862 -0.00039 -0.00865 -0.00173 -0.01149 1.91712 A8 1.93725 -0.00224 -0.02186 -0.01201 -0.03385 1.90340 A9 1.95765 0.00102 0.00123 0.00775 0.00853 1.96618 A10 1.88856 -0.00079 -0.00938 -0.01819 -0.02970 1.85886 A11 1.88337 0.00086 0.02840 0.00040 0.02916 1.91253 A12 1.86556 0.00161 0.01319 0.02385 0.03702 1.90257 A13 2.15993 -0.00134 0.00732 -0.01278 -0.00440 2.15554 A14 2.07201 -0.00344 -0.01256 -0.01800 -0.02949 2.04252 A15 2.04844 0.00487 0.00580 0.03323 0.03603 2.08447 A16 2.13325 0.00193 0.01094 0.00507 0.01711 2.15036 A17 2.12225 -0.00280 -0.00571 -0.00767 -0.01651 2.10574 A18 2.02361 0.00090 -0.00531 0.00676 0.00249 2.02610 A19 2.02885 -0.00267 -0.01175 -0.01724 -0.03546 1.99338 A20 1.93082 0.00018 -0.04536 0.01880 -0.03340 1.89742 A21 1.95772 -0.00324 0.01540 -0.05137 -0.03504 1.92268 A22 1.97157 -0.00138 -0.02946 -0.01797 -0.05582 1.91575 A23 1.84028 0.00406 0.04379 0.01994 0.06480 1.90508 A24 1.70618 0.00425 0.05538 0.05745 0.11552 1.82170 A25 1.90847 0.00024 0.02134 -0.01464 0.00354 1.91201 A26 1.86956 0.00244 -0.03217 0.06373 0.03216 1.90172 A27 1.91996 -0.00010 0.04102 -0.02505 0.01693 1.93688 A28 1.91473 -0.00156 -0.00978 -0.00737 -0.01619 1.89854 A29 1.94492 0.00083 -0.00695 0.01019 0.00164 1.94656 A30 1.90467 -0.00180 -0.01291 -0.02480 -0.03787 1.86680 D1 0.23683 0.00106 0.03837 0.01994 0.05710 0.29393 D2 2.33215 -0.00165 0.00484 -0.01189 -0.00715 2.32500 D3 -1.86546 -0.00046 0.00745 0.01541 0.02211 -1.84335 D4 -1.75172 0.00174 0.03663 0.02429 0.06053 -1.69119 D5 0.34360 -0.00097 0.00311 -0.00754 -0.00372 0.33988 D6 2.42918 0.00023 0.00571 0.01976 0.02553 2.45471 D7 2.44662 0.00113 -0.01024 0.02780 0.01692 2.46354 D8 -1.74125 -0.00158 -0.04377 -0.00403 -0.04732 -1.78857 D9 0.34433 -0.00038 -0.04117 0.02327 -0.01807 0.32626 D10 2.57116 -0.00072 0.02478 -0.03265 -0.00969 2.56147 D11 -1.43318 -0.00499 -0.08863 -0.05615 -0.14278 -1.57596 D12 0.45186 -0.00148 -0.03722 -0.00388 -0.04155 0.41032 D13 -1.75177 0.00099 0.04197 -0.01597 0.02406 -1.72771 D14 0.52707 -0.00327 -0.07144 -0.03947 -0.10903 0.41804 D15 2.41212 0.00024 -0.02003 0.01281 -0.00781 2.40432 D16 0.32146 0.00203 0.07431 -0.00702 0.06613 0.38759 D17 2.60030 -0.00223 -0.03911 -0.03053 -0.06696 2.53334 D18 -1.79784 0.00128 0.01231 0.02175 0.03427 -1.76357 D19 -0.93036 0.00127 0.02536 -0.00333 0.02212 -0.90824 D20 1.14346 0.00093 0.00747 0.01626 0.02340 1.16686 D21 -3.07163 0.00014 -0.00268 0.00989 0.00639 -3.06524 D22 -3.05867 0.00052 0.01660 -0.00635 0.01057 -3.04810 D23 -0.98485 0.00018 -0.00129 0.01324 0.01185 -0.97300 D24 1.08323 -0.00061 -0.01144 0.00687 -0.00515 1.07808 D25 1.19670 0.00019 0.00787 0.00245 0.01036 1.20706 D26 -3.01266 -0.00015 -0.01001 0.02203 0.01164 -3.00102 D27 -0.94457 -0.00094 -0.02017 0.01567 -0.00536 -0.94994 D28 -0.38970 0.00477 0.10377 0.11791 0.22197 -0.16773 D29 2.85271 0.00430 0.10506 0.06620 0.17085 3.02356 D30 2.83346 0.00361 0.09691 0.08302 0.18067 3.01413 D31 -0.20731 0.00314 0.09820 0.03131 0.12954 -0.07777 D32 -2.17579 -0.00110 -0.05761 -0.04700 -0.10486 -2.28065 D33 2.06185 -0.00329 -0.02575 -0.11129 -0.13637 1.92547 D34 -0.04947 -0.00052 0.00243 -0.08180 -0.07987 -0.12934 D35 0.88848 0.00007 -0.05005 -0.01383 -0.06523 0.82326 D36 -1.15707 -0.00212 -0.01819 -0.07812 -0.09674 -1.25381 D37 3.01480 0.00065 0.00999 -0.04863 -0.04024 2.97456 D38 -0.42939 -0.00204 -0.10164 -0.02030 -0.11894 -0.54834 D39 -2.68882 0.00160 0.02014 -0.01370 0.00472 -2.68410 D40 1.75111 -0.00487 -0.05614 -0.08332 -0.13880 1.61231 D41 2.80703 -0.00256 -0.10130 -0.06891 -0.16748 2.63955 D42 0.54760 0.00108 0.02047 -0.06231 -0.04382 0.50378 D43 -1.29565 -0.00539 -0.05580 -0.13193 -0.18733 -1.48299 Item Value Threshold Converged? Maximum Force 0.012330 0.000450 NO RMS Force 0.003073 0.000300 NO Maximum Displacement 0.310867 0.001800 NO RMS Displacement 0.052267 0.001200 NO Predicted change in Energy=-7.253270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.324097 1.194467 -0.010663 2 1 0 -0.016719 0.462738 0.752037 3 1 0 0.060044 0.735375 -0.992478 4 6 0 1.860802 1.322322 0.041106 5 1 0 2.289557 0.466033 0.588673 6 1 0 2.262676 1.270017 -0.988810 7 6 0 1.636473 3.786377 0.028772 8 1 0 2.259949 4.609062 -0.289758 9 6 0 0.311510 3.738095 -0.177497 10 1 0 -0.265345 4.583869 -0.544385 11 6 0 -0.467465 2.504939 0.154313 12 6 0 2.321766 2.628460 0.690047 13 1 0 -1.381481 2.453477 -0.482615 14 1 0 -0.859381 2.588744 1.194605 15 1 0 2.043161 2.614983 1.767276 16 1 0 3.416525 2.726707 0.642912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110537 0.000000 3 H 1.115549 1.767358 0.000000 4 C 1.542884 2.183893 2.157668 0.000000 5 H 2.180104 2.312056 2.746509 1.103128 0.000000 6 H 2.172687 2.979578 2.266592 1.106782 1.770753 7 C 2.905492 3.781895 3.582832 2.474276 3.429969 8 H 3.935083 4.843609 4.509861 3.327379 4.235234 9 C 2.549124 3.420487 3.121499 2.878203 3.899497 10 H 3.481429 4.327383 3.888131 3.937129 4.976737 11 C 1.539845 2.175093 2.173649 2.613853 3.456440 12 C 2.556954 3.187900 3.395592 1.529578 2.165041 13 H 2.171829 2.711085 2.299963 3.473643 4.309769 14 H 2.190273 2.329344 3.010589 3.214619 3.845629 15 H 2.852037 3.147375 3.883545 2.164229 2.463290 16 H 3.512553 4.113955 4.231532 2.180537 2.526588 6 7 8 9 10 6 H 0.000000 7 C 2.785618 0.000000 8 H 3.411436 1.080275 0.000000 9 C 3.249105 1.341792 2.137195 0.000000 10 H 4.191660 2.140424 2.538223 1.087521 0.000000 11 C 3.207091 2.466657 3.473229 1.495852 2.202494 12 C 2.160421 1.499227 2.210571 2.454598 3.469955 13 H 3.864801 3.338590 4.236007 2.146988 2.405856 14 H 4.031572 3.003793 4.001904 2.138844 2.712469 15 H 3.074594 2.135405 2.873106 2.835866 3.814379 16 H 2.473021 2.160706 2.398082 3.367060 4.291257 11 12 13 14 15 11 C 0.000000 12 C 2.842900 0.000000 13 H 1.115236 3.888418 0.000000 14 H 1.114822 3.221157 1.761803 0.000000 15 H 2.986135 1.112755 4.100764 2.958613 0.000000 16 H 3.920878 1.100168 4.935821 4.313556 1.778427 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 -0.631607 1.298827 0.081614 2 1 0 -0.824846 2.064693 -0.699027 3 1 0 -1.020557 1.743565 1.027857 4 6 0 0.889160 1.103675 0.253873 5 1 0 1.429130 1.953870 -0.196119 6 1 0 1.134497 1.111099 1.333095 7 6 0 0.566122 -1.347347 0.152985 8 1 0 1.101276 -2.205141 0.533503 9 6 0 -0.771742 -1.245166 0.162219 10 1 0 -1.430620 -2.073524 0.412029 11 6 0 -1.441954 0.029857 -0.241150 12 6 0 1.388710 -0.204457 -0.361634 13 1 0 -2.438006 0.105598 0.254726 14 1 0 -1.677175 -0.009201 -1.330174 15 1 0 1.274883 -0.150476 -1.467235 16 1 0 2.459278 -0.352825 -0.156103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319264 4.5966848 2.5804900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4967041343 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978085 -0.002068 0.003569 0.208167 Ang= -24.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574659020344E-03 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0000 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 0.000157384 -0.005547375 -0.002955956 2 1 0.001013085 0.002595639 -0.000792104 3 1 -0.000194942 0.001759969 0.003061068 4 6 -0.003928866 -0.002330627 -0.000598784 5 1 0.000216436 -0.001414530 -0.000109734 6 1 0.000351128 -0.000310134 -0.000335529 7 6 -0.006121286 0.000599206 -0.001917030 8 1 0.000097719 0.003112994 0.002356184 9 6 0.005381919 0.002307625 0.002816400 10 1 0.001714943 -0.001693923 -0.002956624 11 6 -0.006589168 -0.001415307 0.000174191 12 6 -0.001108996 0.001977512 0.001018258 13 1 0.002338932 0.000206008 0.001239721 14 1 0.002763258 -0.000391592 -0.001247054 15 1 0.001755072 0.000937022 0.000068584 16 1 0.002153382 -0.000392486 0.000178410 ------------------------------------------------------------------- Cartesian Forces: Max 0.006589168 RMS 0.002390907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005166090 RMS 0.001248859 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.00D-03 DEPred=-7.25D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 3.3266D+00 1.8663D+00 Trust test= 9.66D-01 RLast= 6.22D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00479 0.01073 0.01265 0.01575 0.01716 Eigenvalues --- 0.02992 0.03156 0.03726 0.04491 0.04908 Eigenvalues --- 0.05348 0.05752 0.06014 0.07186 0.08503 Eigenvalues --- 0.08962 0.09230 0.10262 0.11000 0.11903 Eigenvalues --- 0.12834 0.15980 0.16031 0.19039 0.20034 Eigenvalues --- 0.21847 0.28023 0.29378 0.29772 0.30609 Eigenvalues --- 0.32464 0.32690 0.32851 0.32944 0.33020 Eigenvalues --- 0.33048 0.34086 0.35257 0.35488 0.35857 Eigenvalues --- 0.44658 0.55623 RFO step: Lambda=-1.38023160D-03 EMin= 4.78658161D-03 Quartic linear search produced a step of 0.17108. Iteration 1 RMS(Cart)= 0.03040451 RMS(Int)= 0.00073437 Iteration 2 RMS(Cart)= 0.00084949 RMS(Int)= 0.00023288 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09861 -0.00257 0.00653 -0.01087 -0.00434 2.09427 R2 2.10808 -0.00337 -0.00091 -0.01095 -0.01186 2.09623 R3 2.91563 -0.00132 0.00526 -0.00789 -0.00244 2.91319 R4 2.90989 0.00029 0.00684 -0.00221 0.00479 2.91468 R5 2.08461 0.00113 -0.00202 0.00341 0.00139 2.08599 R6 2.09151 0.00045 0.00131 -0.00012 0.00119 2.09270 R7 2.89048 0.00517 -0.01065 0.01807 0.00743 2.89791 R8 2.04142 0.00173 -0.00043 0.00562 0.00519 2.04661 R9 2.53562 -0.00501 0.00094 -0.01033 -0.00959 2.52603 R10 2.83313 0.00208 -0.00036 0.00635 0.00583 2.83896 R11 2.05512 -0.00123 0.00026 -0.00396 -0.00370 2.05142 R12 2.82675 0.00267 0.00027 0.00768 0.00792 2.83467 R13 2.10749 -0.00263 0.00678 -0.01129 -0.00452 2.10297 R14 2.10671 -0.00216 -0.00705 -0.00469 -0.01175 2.09496 R15 2.10280 -0.00038 0.00487 -0.00425 0.00062 2.10343 R16 2.07902 0.00210 -0.00275 0.00686 0.00410 2.08312 A1 1.83449 0.00021 0.00239 0.00603 0.00847 1.84296 A2 1.91476 0.00027 -0.01055 0.00188 -0.00872 1.90604 A3 1.90647 -0.00011 0.00186 -0.00860 -0.00709 1.89938 A4 1.87485 0.00090 0.00337 0.00980 0.01314 1.88798 A5 1.89954 -0.00040 0.00395 -0.00144 0.00253 1.90207 A6 2.02403 -0.00077 -0.00021 -0.00613 -0.00653 2.01750 A7 1.91712 -0.00025 -0.00197 -0.00101 -0.00305 1.91408 A8 1.90340 0.00011 -0.00579 0.00390 -0.00197 1.90143 A9 1.96618 -0.00023 0.00146 0.00660 0.00797 1.97415 A10 1.85886 -0.00029 -0.00508 -0.00215 -0.00745 1.85140 A11 1.91253 0.00059 0.00499 -0.00023 0.00482 1.91735 A12 1.90257 0.00007 0.00633 -0.00764 -0.00130 1.90127 A13 2.15554 -0.00023 -0.00075 -0.00295 -0.00333 2.15220 A14 2.04252 0.00088 -0.00505 0.00543 0.00076 2.04328 A15 2.08447 -0.00064 0.00616 -0.00233 0.00290 2.08737 A16 2.15036 -0.00124 0.00293 -0.00827 -0.00512 2.14523 A17 2.10574 0.00107 -0.00283 0.00788 0.00416 2.10990 A18 2.02610 0.00020 0.00043 0.00107 0.00171 2.02782 A19 1.99338 0.00078 -0.00607 0.00356 -0.00315 1.99023 A20 1.89742 -0.00076 -0.00571 0.00519 -0.00109 1.89633 A21 1.92268 -0.00028 -0.00599 -0.00021 -0.00610 1.91658 A22 1.91575 0.00031 -0.00955 0.00869 -0.00138 1.91437 A23 1.90508 -0.00091 0.01109 -0.01970 -0.00861 1.89647 A24 1.82170 0.00087 0.01976 0.00262 0.02257 1.84427 A25 1.91201 0.00027 0.00061 0.00799 0.00786 1.91987 A26 1.90172 0.00021 0.00550 0.00076 0.00640 1.90812 A27 1.93688 0.00016 0.00290 -0.00822 -0.00513 1.93175 A28 1.89854 -0.00028 -0.00277 0.00479 0.00208 1.90061 A29 1.94656 0.00023 0.00028 0.00164 0.00215 1.94871 A30 1.86680 -0.00062 -0.00648 -0.00707 -0.01368 1.85311 D1 0.29393 0.00081 0.00977 0.03214 0.04174 0.33567 D2 2.32500 0.00038 -0.00122 0.03122 0.02997 2.35497 D3 -1.84335 0.00039 0.00378 0.02860 0.03218 -1.81117 D4 -1.69119 -0.00005 0.01035 0.01893 0.02924 -1.66195 D5 0.33988 -0.00048 -0.00064 0.01801 0.01747 0.35735 D6 2.45471 -0.00046 0.00437 0.01538 0.01969 2.47440 D7 2.46354 0.00030 0.00289 0.01739 0.02026 2.48379 D8 -1.78857 -0.00013 -0.00810 0.01647 0.00849 -1.78009 D9 0.32626 -0.00011 -0.00309 0.01384 0.01070 0.33696 D10 2.56147 -0.00080 -0.00166 -0.02247 -0.02432 2.53715 D11 -1.57596 -0.00043 -0.02443 -0.00479 -0.02911 -1.60508 D12 0.41032 0.00005 -0.00711 0.00108 -0.00609 0.40422 D13 -1.72771 -0.00082 0.00412 -0.02066 -0.01672 -1.74443 D14 0.41804 -0.00045 -0.01865 -0.00298 -0.02151 0.39653 D15 2.40432 0.00002 -0.00134 0.00288 0.00152 2.40583 D16 0.38759 -0.00049 0.01131 -0.01319 -0.00208 0.38551 D17 2.53334 -0.00012 -0.01146 0.00449 -0.00687 2.52647 D18 -1.76357 0.00036 0.00586 0.01036 0.01616 -1.74741 D19 -0.90824 0.00023 0.00378 0.00796 0.01185 -0.89638 D20 1.16686 0.00018 0.00400 0.01892 0.02297 1.18983 D21 -3.06524 -0.00036 0.00109 0.00592 0.00716 -3.05808 D22 -3.04810 0.00029 0.00181 0.00488 0.00669 -3.04141 D23 -0.97300 0.00023 0.00203 0.01584 0.01781 -0.95519 D24 1.07808 -0.00030 -0.00088 0.00284 0.00200 1.08008 D25 1.20706 0.00027 0.00177 0.01191 0.01368 1.22075 D26 -3.00102 0.00022 0.00199 0.02287 0.02480 -2.97622 D27 -0.94994 -0.00032 -0.00092 0.00987 0.00899 -0.94095 D28 -0.16773 0.00148 0.03797 0.07145 0.10947 -0.05826 D29 3.02356 0.00091 0.02923 0.05456 0.08386 3.10742 D30 3.01413 0.00111 0.03091 0.06683 0.09782 3.11195 D31 -0.07777 0.00054 0.02216 0.04994 0.07222 -0.00555 D32 -2.28065 -0.00134 -0.01794 -0.05250 -0.07041 -2.35106 D33 1.92547 -0.00159 -0.02333 -0.06094 -0.08413 1.84134 D34 -0.12934 -0.00079 -0.01366 -0.05622 -0.06991 -0.19926 D35 0.82326 -0.00102 -0.01116 -0.04835 -0.05958 0.76367 D36 -1.25381 -0.00127 -0.01655 -0.05680 -0.07330 -1.32711 D37 2.97456 -0.00047 -0.00688 -0.05208 -0.05908 2.91548 D38 -0.54834 -0.00067 -0.02035 -0.02346 -0.04347 -0.59180 D39 -2.68410 -0.00047 0.00081 -0.03938 -0.03877 -2.72287 D40 1.61231 -0.00118 -0.02374 -0.03642 -0.06018 1.55213 D41 2.63955 -0.00116 -0.02865 -0.03892 -0.06722 2.57233 D42 0.50378 -0.00096 -0.00750 -0.05484 -0.06253 0.44125 D43 -1.48299 -0.00167 -0.03205 -0.05188 -0.08394 -1.56693 Item Value Threshold Converged? Maximum Force 0.005166 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.161433 0.001800 NO RMS Displacement 0.030374 0.001200 NO Predicted change in Energy=-8.939409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317044 1.187967 -0.010083 2 1 0 -0.010048 0.476575 0.774215 3 1 0 0.039152 0.716512 -0.974966 4 6 0 1.852133 1.322031 0.035066 5 1 0 2.284973 0.458286 0.569018 6 1 0 2.247792 1.273549 -0.998114 7 6 0 1.628043 3.798712 0.054278 8 1 0 2.239835 4.654144 -0.204332 9 6 0 0.315651 3.733691 -0.191112 10 1 0 -0.245446 4.557274 -0.621612 11 6 0 -0.471715 2.503588 0.150973 12 6 0 2.323404 2.627282 0.687659 13 1 0 -1.382851 2.452545 -0.485934 14 1 0 -0.839414 2.596120 1.192722 15 1 0 2.077818 2.606071 1.773107 16 1 0 3.419800 2.721318 0.622648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108239 0.000000 3 H 1.109275 1.766246 0.000000 4 C 1.541594 2.174594 2.161879 0.000000 5 H 2.177277 2.304249 2.737568 1.103861 0.000000 6 H 2.170557 2.978953 2.277920 1.107411 1.766901 7 C 2.922132 3.773361 3.617164 2.486873 3.443103 8 H 3.968532 4.844751 4.576225 3.363124 4.266770 9 C 2.552154 3.412733 3.129577 2.868456 3.896704 10 H 3.470244 4.319242 3.867468 3.911248 4.962088 11 C 1.542381 2.170334 2.173100 2.609556 3.457940 12 C 2.565922 3.174592 3.410744 1.533510 2.172578 13 H 2.171459 2.716067 2.296748 3.466212 4.306149 14 H 2.183353 2.314189 3.000613 3.194980 3.836812 15 H 2.879429 3.145111 3.908772 2.172666 2.470976 16 H 3.518324 4.101914 4.242687 2.181933 2.532196 6 7 8 9 10 6 H 0.000000 7 C 2.805007 0.000000 8 H 3.472546 1.083020 0.000000 9 C 3.230591 1.336719 2.133048 0.000000 10 H 4.140149 2.131245 2.521930 1.085563 0.000000 11 C 3.198299 2.468944 3.479029 1.500041 2.205835 12 C 2.163363 1.502314 2.216033 2.455087 3.469590 13 H 3.851483 3.342076 4.248552 2.147828 2.396243 14 H 4.009962 2.971637 3.958408 2.131488 2.736919 15 H 3.079638 2.139875 2.851511 2.869654 3.865155 16 H 2.469110 2.166614 2.410815 3.364943 4.284034 11 12 13 14 15 11 C 0.000000 12 C 2.848864 0.000000 13 H 1.112845 3.891552 0.000000 14 H 1.108605 3.203041 1.770262 0.000000 15 H 3.023564 1.113085 4.135585 2.974422 0.000000 16 H 3.926038 1.102339 4.936258 4.299018 1.771370 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 -0.859057 1.171120 0.072778 2 1 0 -1.160479 1.872055 -0.730980 3 1 0 -1.340897 1.551772 0.996589 4 6 0 0.669087 1.243908 0.262487 5 1 0 1.053017 2.183465 -0.171496 6 1 0 0.895041 1.291533 1.345555 7 6 0 0.795913 -1.236405 0.134039 8 1 0 1.474708 -2.015405 0.458582 9 6 0 -0.534621 -1.358282 0.174543 10 1 0 -1.034192 -2.269778 0.487674 11 6 0 -1.424739 -0.227378 -0.248386 12 6 0 1.409074 0.047550 -0.348085 13 1 0 -2.419128 -0.329964 0.240585 14 1 0 -1.615931 -0.314470 -1.336901 15 1 0 1.328200 0.091445 -1.457360 16 1 0 2.485712 0.096271 -0.116504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174127 4.5944938 2.5731965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4395928528 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995974 0.000200 0.002948 -0.089589 Ang= 10.29 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) = -0.167383741697E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 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 0.000606246 -0.001910717 0.000594900 2 1 0.000024488 0.001048585 -0.000398091 3 1 -0.000150694 0.000704106 0.000868388 4 6 -0.002356496 -0.000690465 -0.001377228 5 1 0.000311008 -0.000524545 0.000317879 6 1 0.000329449 0.000226197 -0.000203725 7 6 0.001291594 -0.001211412 -0.000179386 8 1 0.000144454 0.000972372 0.001226274 9 6 -0.000418733 -0.000151737 0.000996788 10 1 0.000140746 -0.000319915 -0.000915878 11 6 -0.002184547 -0.000515691 -0.004056077 12 6 -0.001413701 0.001918596 0.001888364 13 1 0.001239421 0.000119930 0.001669070 14 1 0.000596405 -0.000084378 0.000822632 15 1 0.000799619 0.000498990 -0.000655048 16 1 0.001040741 -0.000079915 -0.000598860 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056077 RMS 0.001138091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975518 RMS 0.000490956 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.10D-03 DEPred=-8.94D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 3.3266D+00 9.4012D-01 Trust test= 1.23D+00 RLast= 3.13D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.00798 0.01224 0.01535 0.01704 Eigenvalues --- 0.03038 0.03140 0.03914 0.04463 0.04888 Eigenvalues --- 0.05358 0.05741 0.05971 0.07188 0.08586 Eigenvalues --- 0.09007 0.09132 0.10267 0.11026 0.11881 Eigenvalues --- 0.12803 0.15990 0.16084 0.19125 0.20018 Eigenvalues --- 0.21854 0.27959 0.29618 0.29749 0.30595 Eigenvalues --- 0.32540 0.32599 0.32885 0.32905 0.32995 Eigenvalues --- 0.33052 0.33427 0.35214 0.35477 0.35559 Eigenvalues --- 0.44487 0.57160 RFO step: Lambda=-2.53846491D-04 EMin= 4.74512820D-03 Quartic linear search produced a step of 0.45141. Iteration 1 RMS(Cart)= 0.02219307 RMS(Int)= 0.00034812 Iteration 2 RMS(Cart)= 0.00041998 RMS(Int)= 0.00010913 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09427 -0.00096 -0.00196 -0.00139 -0.00335 2.09091 R2 2.09623 -0.00102 -0.00535 0.00006 -0.00529 2.09094 R3 2.91319 -0.00056 -0.00110 -0.00268 -0.00373 2.90946 R4 2.91468 -0.00038 0.00216 0.00053 0.00274 2.91742 R5 2.08599 0.00069 0.00063 0.00166 0.00228 2.08828 R6 2.09270 0.00030 0.00054 0.00037 0.00090 2.09361 R7 2.89791 0.00197 0.00335 0.00738 0.01076 2.90867 R8 2.04661 0.00056 0.00234 0.00059 0.00293 2.04954 R9 2.52603 0.00089 -0.00433 0.00650 0.00210 2.52813 R10 2.83896 -0.00115 0.00263 -0.00723 -0.00469 2.83428 R11 2.05142 0.00005 -0.00167 0.00136 -0.00031 2.05111 R12 2.83467 0.00020 0.00357 -0.00275 0.00084 2.83550 R13 2.10297 -0.00198 -0.00204 -0.00649 -0.00853 2.09444 R14 2.09496 0.00057 -0.00530 0.00756 0.00226 2.09722 R15 2.10343 -0.00082 0.00028 -0.00408 -0.00380 2.09962 R16 2.08312 0.00106 0.00185 0.00237 0.00423 2.08735 A1 1.84296 0.00010 0.00382 0.00160 0.00540 1.84836 A2 1.90604 0.00030 -0.00394 0.00607 0.00211 1.90814 A3 1.89938 -0.00016 -0.00320 -0.00033 -0.00354 1.89584 A4 1.88798 0.00034 0.00593 0.00114 0.00709 1.89508 A5 1.90207 -0.00037 0.00114 -0.00533 -0.00412 1.89795 A6 2.01750 -0.00017 -0.00295 -0.00280 -0.00592 2.01158 A7 1.91408 -0.00010 -0.00138 0.00104 -0.00027 1.91381 A8 1.90143 0.00014 -0.00089 0.00311 0.00220 1.90363 A9 1.97415 0.00029 0.00360 0.00230 0.00580 1.97994 A10 1.85140 0.00005 -0.00336 0.00190 -0.00150 1.84991 A11 1.91735 -0.00021 0.00218 -0.00453 -0.00234 1.91501 A12 1.90127 -0.00019 -0.00059 -0.00380 -0.00437 1.89691 A13 2.15220 0.00022 -0.00150 0.00139 0.00009 2.15229 A14 2.04328 0.00002 0.00034 -0.00308 -0.00255 2.04073 A15 2.08737 -0.00023 0.00131 0.00192 0.00272 2.09009 A16 2.14523 -0.00013 -0.00231 0.00091 -0.00125 2.14398 A17 2.10990 0.00028 0.00188 0.00159 0.00305 2.11295 A18 2.02782 -0.00015 0.00077 -0.00273 -0.00181 2.02600 A19 1.99023 0.00017 -0.00142 0.00167 -0.00006 1.99017 A20 1.89633 0.00005 -0.00049 0.01116 0.01071 1.90704 A21 1.91658 -0.00029 -0.00275 -0.01016 -0.01303 1.90355 A22 1.91437 0.00035 -0.00063 0.00996 0.00933 1.92370 A23 1.89647 -0.00035 -0.00389 -0.00885 -0.01283 1.88364 A24 1.84427 0.00008 0.01019 -0.00422 0.00605 1.85032 A25 1.91987 -0.00017 0.00355 -0.00479 -0.00166 1.91821 A26 1.90812 0.00021 0.00289 0.00969 0.01267 1.92079 A27 1.93175 0.00009 -0.00232 -0.00637 -0.00862 1.92313 A28 1.90061 0.00003 0.00094 0.00350 0.00442 1.90503 A29 1.94871 -0.00006 0.00097 -0.00489 -0.00379 1.94492 A30 1.85311 -0.00009 -0.00618 0.00372 -0.00246 1.85066 D1 0.33567 0.00024 0.01884 0.01871 0.03756 0.37323 D2 2.35497 0.00032 0.01353 0.02330 0.03685 2.39182 D3 -1.81117 0.00037 0.01453 0.02219 0.03670 -1.77447 D4 -1.66195 -0.00021 0.01320 0.01307 0.02624 -1.63571 D5 0.35735 -0.00012 0.00789 0.01766 0.02554 0.38289 D6 2.47440 -0.00008 0.00889 0.01655 0.02539 2.49978 D7 2.48379 0.00014 0.00914 0.02109 0.03025 2.51405 D8 -1.78009 0.00023 0.00383 0.02568 0.02955 -1.75054 D9 0.33696 0.00027 0.00483 0.02457 0.02940 0.36635 D10 2.53715 -0.00034 -0.01098 -0.01513 -0.02612 2.51103 D11 -1.60508 0.00025 -0.01314 0.00722 -0.00589 -1.61097 D12 0.40422 0.00022 -0.00275 0.00289 0.00012 0.40435 D13 -1.74443 -0.00051 -0.00755 -0.01625 -0.02381 -1.76824 D14 0.39653 0.00008 -0.00971 0.00609 -0.00358 0.39295 D15 2.40583 0.00005 0.00068 0.00176 0.00243 2.40826 D16 0.38551 -0.00049 -0.00094 -0.02088 -0.02186 0.36366 D17 2.52647 0.00011 -0.00310 0.00146 -0.00163 2.52484 D18 -1.74741 0.00008 0.00729 -0.00287 0.00438 -1.74303 D19 -0.89638 -0.00018 0.00535 -0.01085 -0.00538 -0.90176 D20 1.18983 -0.00012 0.01037 -0.00350 0.00694 1.19677 D21 -3.05808 -0.00004 0.00323 0.00312 0.00644 -3.05164 D22 -3.04141 -0.00010 0.00302 -0.01046 -0.00739 -3.04879 D23 -0.95519 -0.00004 0.00804 -0.00311 0.00494 -0.95026 D24 1.08008 0.00003 0.00090 0.00351 0.00444 1.08452 D25 1.22075 0.00006 0.00618 -0.00806 -0.00185 1.21890 D26 -2.97622 0.00012 0.01120 -0.00071 0.01047 -2.96575 D27 -0.94095 0.00019 0.00406 0.00591 0.00997 -0.93098 D28 -0.05826 0.00036 0.04941 0.00868 0.05813 -0.00013 D29 3.10742 0.00018 0.03786 0.02086 0.05879 -3.11697 D30 3.11195 0.00012 0.04416 -0.00126 0.04296 -3.12827 D31 -0.00555 -0.00006 0.03260 0.01092 0.04362 0.03807 D32 -2.35106 -0.00063 -0.03179 -0.01929 -0.05104 -2.40210 D33 1.84134 -0.00080 -0.03798 -0.03041 -0.06832 1.77302 D34 -0.19926 -0.00067 -0.03156 -0.03427 -0.06582 -0.26507 D35 0.76367 -0.00040 -0.02690 -0.00990 -0.03679 0.72688 D36 -1.32711 -0.00057 -0.03309 -0.02102 -0.05407 -1.38118 D37 2.91548 -0.00045 -0.02667 -0.02488 -0.05156 2.86392 D38 -0.59180 0.00006 -0.01962 0.00165 -0.01790 -0.60970 D39 -2.72287 -0.00038 -0.01750 -0.02151 -0.03900 -2.76188 D40 1.55213 -0.00047 -0.02717 -0.01697 -0.04407 1.50806 D41 2.57233 -0.00011 -0.03035 0.01300 -0.01728 2.55504 D42 0.44125 -0.00055 -0.02823 -0.01016 -0.03839 0.40287 D43 -1.56693 -0.00064 -0.03789 -0.00562 -0.04346 -1.61038 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.123777 0.001800 NO RMS Displacement 0.022187 0.001200 NO Predicted change in Energy=-2.469850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312140 1.180953 -0.005317 2 1 0 -0.009157 0.490248 0.797152 3 1 0 0.024111 0.695169 -0.956811 4 6 0 1.844775 1.323537 0.028413 5 1 0 2.287411 0.455499 0.549718 6 1 0 2.234481 1.288361 -1.008076 7 6 0 1.626347 3.801644 0.071926 8 1 0 2.231038 4.676985 -0.138831 9 6 0 0.319883 3.726730 -0.206142 10 1 0 -0.231895 4.541011 -0.665031 11 6 0 -0.475468 2.501232 0.135945 12 6 0 2.324015 2.627339 0.691420 13 1 0 -1.389178 2.450668 -0.489337 14 1 0 -0.826736 2.603479 1.183711 15 1 0 2.102957 2.604775 1.780046 16 1 0 3.421444 2.718033 0.604748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106464 0.000000 3 H 1.106475 1.766206 0.000000 4 C 1.539622 2.173107 2.163407 0.000000 5 H 2.176245 2.310120 2.729394 1.105068 0.000000 6 H 2.170819 2.988268 2.289157 1.107889 1.767252 7 C 2.932768 3.763797 3.643576 2.488095 3.444121 8 H 3.990267 4.839763 4.625416 3.379760 4.277641 9 C 2.553697 3.404363 3.137093 2.855810 3.891457 10 H 3.467157 4.312339 3.865382 3.891729 4.951153 11 C 1.543832 2.167648 2.169231 2.604238 3.462619 12 C 2.573930 3.165759 3.426296 1.539204 2.176765 13 H 2.177369 2.720801 2.301673 3.463660 4.310178 14 H 2.175869 2.298611 2.991225 3.179612 3.835840 15 H 2.902037 3.146162 3.931741 2.185509 2.483368 16 H 3.521728 4.095006 4.251155 2.182353 2.531426 6 7 8 9 10 6 H 0.000000 7 C 2.802289 0.000000 8 H 3.498338 1.084570 0.000000 9 C 3.202254 1.337828 2.135422 0.000000 10 H 4.096392 2.131392 2.522184 1.085399 0.000000 11 C 3.181771 2.472407 3.483472 1.500484 2.204901 12 C 2.165448 1.499835 2.213370 2.455774 3.469117 13 H 3.840697 3.351648 4.264423 2.151609 2.395768 14 H 3.988047 2.947758 3.924095 2.123233 2.743302 15 H 3.086077 2.139468 2.827110 2.895355 3.896016 16 H 2.460497 2.163442 2.409869 3.360758 4.275800 11 12 13 14 15 11 C 0.000000 12 C 2.856845 0.000000 13 H 1.108332 3.900411 0.000000 14 H 1.109800 3.189068 1.771661 0.000000 15 H 3.059750 1.111073 4.167596 2.989769 0.000000 16 H 3.930993 1.104576 4.940707 4.288980 1.769905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035938 1.027528 0.060245 2 1 0 -1.423073 1.656959 -0.763288 3 1 0 -1.589739 1.339098 0.966068 4 6 0 0.459191 1.328026 0.271739 5 1 0 0.701039 2.322413 -0.145247 6 1 0 0.664878 1.394457 1.358338 7 6 0 0.981864 -1.099886 0.121166 8 1 0 1.777695 -1.781222 0.401746 9 6 0 -0.315685 -1.419294 0.185421 10 1 0 -0.667191 -2.388537 0.524688 11 6 0 -1.374533 -0.447368 -0.245454 12 6 0 1.389874 0.266939 -0.342323 13 1 0 -2.344813 -0.704769 0.224335 14 1 0 -1.522671 -0.566187 -1.338886 15 1 0 1.334412 0.307406 -1.451273 16 1 0 2.440827 0.484708 -0.081247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6354519 4.5694337 2.5697722 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4082152916 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996923 -0.000079 0.002288 -0.078350 Ang= -8.99 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) = -0.193294797586E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9999 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 0.000100610 0.000660159 0.000642550 2 1 -0.000097649 0.000142058 -0.000010762 3 1 0.000043757 -0.000295545 -0.000148633 4 6 -0.000242597 0.000567006 0.000305879 5 1 0.000051210 0.000047167 0.000135908 6 1 0.000048215 0.000349395 0.000031660 7 6 -0.000608916 0.000129803 -0.000247449 8 1 -0.000234042 -0.000007474 -0.000001646 9 6 0.000495506 0.000047271 0.000485727 10 1 -0.000013059 0.000165158 -0.000101768 11 6 0.000722419 -0.000355338 -0.001732694 12 6 -0.000612859 -0.000884639 0.000312939 13 1 0.000426848 -0.000162581 0.000553520 14 1 -0.000449598 0.000102462 0.000615212 15 1 0.000065908 -0.000367308 -0.000507012 16 1 0.000304247 -0.000137594 -0.000333433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732694 RMS 0.000439684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263485 RMS 0.000250178 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.59D-04 DEPred=-2.47D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 3.3266D+00 6.6391D-01 Trust test= 1.05D+00 RLast= 2.21D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00468 0.00690 0.01270 0.01577 0.01703 Eigenvalues --- 0.03048 0.03154 0.03884 0.04428 0.04892 Eigenvalues --- 0.05358 0.05829 0.05963 0.07306 0.08620 Eigenvalues --- 0.08963 0.09139 0.10271 0.11037 0.11903 Eigenvalues --- 0.12786 0.15998 0.16086 0.19151 0.19975 Eigenvalues --- 0.21906 0.27831 0.29571 0.29979 0.30842 Eigenvalues --- 0.32396 0.32670 0.32853 0.32892 0.32992 Eigenvalues --- 0.33062 0.33700 0.35028 0.35493 0.35622 Eigenvalues --- 0.45841 0.57134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.18009572D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06542 -0.06542 Iteration 1 RMS(Cart)= 0.00589329 RMS(Int)= 0.00002037 Iteration 2 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09091 -0.00007 -0.00022 -0.00054 -0.00076 2.09016 R2 2.09094 0.00025 -0.00035 0.00078 0.00044 2.09137 R3 2.90946 -0.00051 -0.00024 -0.00178 -0.00202 2.90744 R4 2.91742 -0.00061 0.00018 -0.00101 -0.00083 2.91659 R5 2.08828 0.00005 0.00015 0.00059 0.00074 2.08902 R6 2.09361 -0.00002 0.00006 0.00015 0.00021 2.09382 R7 2.90867 -0.00126 0.00070 -0.00295 -0.00224 2.90643 R8 2.04954 -0.00014 0.00019 -0.00027 -0.00007 2.04947 R9 2.52813 -0.00077 0.00014 -0.00138 -0.00124 2.52689 R10 2.83428 0.00033 -0.00031 0.00235 0.00204 2.83631 R11 2.05111 0.00017 -0.00002 0.00045 0.00043 2.05154 R12 2.83550 -0.00017 0.00005 -0.00020 -0.00014 2.83536 R13 2.09444 -0.00066 -0.00056 -0.00247 -0.00303 2.09141 R14 2.09722 0.00073 0.00015 0.00292 0.00307 2.10028 R15 2.09962 -0.00050 -0.00025 -0.00162 -0.00187 2.09776 R16 2.08735 0.00032 0.00028 0.00155 0.00183 2.08917 A1 1.84836 -0.00003 0.00035 -0.00067 -0.00032 1.84804 A2 1.90814 0.00011 0.00014 0.00228 0.00242 1.91057 A3 1.89584 -0.00002 -0.00023 -0.00095 -0.00117 1.89466 A4 1.89508 -0.00008 0.00046 -0.00211 -0.00164 1.89344 A5 1.89795 0.00008 -0.00027 0.00152 0.00126 1.89920 A6 2.01158 -0.00007 -0.00039 -0.00013 -0.00054 2.01104 A7 1.91381 0.00011 -0.00002 0.00053 0.00052 1.91432 A8 1.90363 0.00003 0.00014 -0.00002 0.00012 1.90375 A9 1.97994 0.00005 0.00038 0.00075 0.00110 1.98105 A10 1.84991 0.00010 -0.00010 0.00134 0.00124 1.85115 A11 1.91501 -0.00019 -0.00015 0.00010 -0.00005 1.91497 A12 1.89691 -0.00010 -0.00029 -0.00268 -0.00296 1.89394 A13 2.15229 -0.00017 0.00001 -0.00186 -0.00184 2.15045 A14 2.04073 0.00021 -0.00017 0.00107 0.00092 2.04165 A15 2.09009 -0.00005 0.00018 0.00074 0.00088 2.09097 A16 2.14398 0.00002 -0.00008 -0.00070 -0.00077 2.14322 A17 2.11295 -0.00019 0.00020 -0.00011 0.00007 2.11302 A18 2.02600 0.00018 -0.00012 0.00081 0.00070 2.02671 A19 1.99017 0.00024 0.00000 0.00249 0.00245 1.99262 A20 1.90704 -0.00012 0.00070 -0.00022 0.00047 1.90751 A21 1.90355 -0.00006 -0.00085 0.00082 -0.00003 1.90352 A22 1.92370 0.00009 0.00061 0.00319 0.00380 1.92750 A23 1.88364 -0.00009 -0.00084 -0.00325 -0.00409 1.87955 A24 1.85032 -0.00009 0.00040 -0.00353 -0.00313 1.84719 A25 1.91821 0.00017 -0.00011 0.00187 0.00173 1.91994 A26 1.92079 -0.00035 0.00083 -0.00308 -0.00225 1.91854 A27 1.92313 -0.00018 -0.00056 -0.00193 -0.00249 1.92064 A28 1.90503 0.00018 0.00029 0.00298 0.00328 1.90831 A29 1.94492 0.00001 -0.00025 -0.00116 -0.00139 1.94353 A30 1.85066 0.00017 -0.00016 0.00127 0.00110 1.85176 D1 0.37323 -0.00001 0.00246 0.00773 0.01019 0.38341 D2 2.39182 0.00019 0.00241 0.00962 0.01204 2.40386 D3 -1.77447 0.00012 0.00240 0.00667 0.00907 -1.76539 D4 -1.63571 0.00001 0.00172 0.00845 0.01016 -1.62554 D5 0.38289 0.00021 0.00167 0.01034 0.01201 0.39490 D6 2.49978 0.00015 0.00166 0.00739 0.00905 2.50883 D7 2.51405 0.00001 0.00198 0.00818 0.01016 2.52420 D8 -1.75054 0.00021 0.00193 0.01007 0.01201 -1.73854 D9 0.36635 0.00014 0.00192 0.00712 0.00904 0.37540 D10 2.51103 -0.00003 -0.00171 -0.00720 -0.00891 2.50212 D11 -1.61097 0.00018 -0.00039 -0.00139 -0.00178 -1.61275 D12 0.40435 -0.00003 0.00001 -0.00528 -0.00527 0.39907 D13 -1.76824 -0.00003 -0.00156 -0.00769 -0.00924 -1.77748 D14 0.39295 0.00017 -0.00023 -0.00188 -0.00211 0.39084 D15 2.40826 -0.00004 0.00016 -0.00577 -0.00561 2.40266 D16 0.36366 -0.00012 -0.00143 -0.00936 -0.01079 0.35286 D17 2.52484 0.00009 -0.00011 -0.00356 -0.00366 2.52118 D18 -1.74303 -0.00012 0.00029 -0.00745 -0.00716 -1.75019 D19 -0.90176 0.00003 -0.00035 0.00136 0.00101 -0.90075 D20 1.19677 0.00013 0.00045 0.00429 0.00474 1.20152 D21 -3.05164 0.00002 0.00042 0.00285 0.00328 -3.04836 D22 -3.04879 0.00000 -0.00048 0.00007 -0.00041 -3.04921 D23 -0.95026 0.00010 0.00032 0.00299 0.00332 -0.94694 D24 1.08452 -0.00001 0.00029 0.00156 0.00186 1.08637 D25 1.21890 0.00003 -0.00012 -0.00010 -0.00022 1.21868 D26 -2.96575 0.00013 0.00068 0.00283 0.00351 -2.96224 D27 -0.93098 0.00002 0.00065 0.00140 0.00205 -0.92893 D28 -0.00013 0.00007 0.00380 0.00168 0.00549 0.00536 D29 -3.11697 -0.00002 0.00385 0.00128 0.00513 -3.11184 D30 -3.12827 0.00015 0.00281 0.00582 0.00864 -3.11964 D31 0.03807 0.00006 0.00285 0.00542 0.00828 0.04635 D32 -2.40210 -0.00005 -0.00334 -0.00435 -0.00768 -2.40978 D33 1.77302 0.00017 -0.00447 -0.00359 -0.00805 1.76497 D34 -0.26507 -0.00015 -0.00431 -0.00629 -0.01059 -0.27567 D35 0.72688 -0.00013 -0.00241 -0.00825 -0.01065 0.71623 D36 -1.38118 0.00009 -0.00354 -0.00749 -0.01102 -1.39220 D37 2.86392 -0.00023 -0.00337 -0.01019 -0.01357 2.85035 D38 -0.60970 0.00017 -0.00117 0.00383 0.00267 -0.60703 D39 -2.76188 0.00008 -0.00255 -0.00018 -0.00274 -2.76462 D40 1.50806 0.00019 -0.00288 0.00415 0.00127 1.50933 D41 2.55504 0.00009 -0.00113 0.00347 0.00235 2.55739 D42 0.40287 -0.00001 -0.00251 -0.00054 -0.00306 0.39981 D43 -1.61038 0.00011 -0.00284 0.00380 0.00096 -1.60943 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.022604 0.001800 NO RMS Displacement 0.005893 0.001200 NO Predicted change in Energy=-1.981801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312004 1.180231 -0.001915 2 1 0 -0.009877 0.495998 0.805299 3 1 0 0.024388 0.686840 -0.949883 4 6 0 1.843528 1.324040 0.028093 5 1 0 2.289018 0.455006 0.546126 6 1 0 2.230506 1.293774 -1.009693 7 6 0 1.624840 3.803429 0.077314 8 1 0 2.227070 4.681970 -0.126870 9 6 0 0.320522 3.727247 -0.207248 10 1 0 -0.229091 4.541501 -0.669313 11 6 0 -0.475365 2.501037 0.130689 12 6 0 2.324537 2.625874 0.690933 13 1 0 -1.387036 2.447602 -0.494488 14 1 0 -0.831652 2.607683 1.178042 15 1 0 2.110414 2.597512 1.779801 16 1 0 3.422364 2.715921 0.596648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106063 0.000000 3 H 1.106707 1.765859 0.000000 4 C 1.538553 2.173663 2.161418 0.000000 5 H 2.175979 2.313822 2.724030 1.105459 0.000000 6 H 2.170059 2.991647 2.288865 1.108002 1.768482 7 C 2.934448 3.760500 3.650987 2.489501 3.445701 8 H 3.993153 4.836861 4.635755 3.383314 4.280653 9 C 2.555293 3.402261 3.143768 2.854879 3.892315 10 H 3.469343 4.311453 3.873162 3.890267 4.951526 11 C 1.543393 2.166092 2.169954 2.602520 3.464195 12 C 2.572977 3.162110 3.426779 1.538018 2.175983 13 H 2.176143 2.719333 2.302127 3.460062 4.308909 14 H 2.176664 2.296402 2.991739 3.182249 3.843425 15 H 2.901289 3.140326 3.931074 2.182073 2.478747 16 H 3.520080 4.092905 4.249137 2.180209 2.529578 6 7 8 9 10 6 H 0.000000 7 C 2.801211 0.000000 8 H 3.501323 1.084530 0.000000 9 C 3.195896 1.337171 2.133748 0.000000 10 H 4.088179 2.130554 2.519266 1.085628 0.000000 11 C 3.174854 2.471829 3.482235 1.500410 2.205482 12 C 2.162282 1.500913 2.214911 2.456792 3.470001 13 H 3.831888 3.352107 4.264892 2.153080 2.399127 14 H 3.986145 2.945465 3.919342 2.121310 2.741432 15 H 3.081466 2.142074 2.827361 2.903167 3.905194 16 H 2.454253 2.164133 2.411961 3.360127 4.274169 11 12 13 14 15 11 C 0.000000 12 C 2.858130 0.000000 13 H 1.106728 3.900356 0.000000 14 H 1.111422 3.193608 1.769585 0.000000 15 H 3.068409 1.110085 4.174569 3.002993 0.000000 16 H 3.931359 1.105541 4.938917 4.294925 1.770617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.044097 1.019980 0.056343 2 1 0 -1.433396 1.640544 -0.772344 3 1 0 -1.602779 1.334313 0.958490 4 6 0 0.447062 1.330855 0.273018 5 1 0 0.683119 2.328875 -0.139624 6 1 0 0.649731 1.392990 1.360554 7 6 0 0.990742 -1.093502 0.116424 8 1 0 1.791430 -1.771668 0.390641 9 6 0 -0.303531 -1.422209 0.185950 10 1 0 -0.645891 -2.394011 0.527971 11 6 0 -1.371167 -0.458621 -0.241696 12 6 0 1.388118 0.280031 -0.339908 13 1 0 -2.338737 -0.720793 0.227262 14 1 0 -1.520620 -0.583931 -1.335872 15 1 0 1.338361 0.328021 -1.447839 16 1 0 2.436029 0.506452 -0.070024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363320 4.5704107 2.5685187 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4119698944 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000180 0.000237 -0.004117 Ang= -0.47 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) = -0.195688174966E-02 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9999 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 -0.000195417 0.000662315 0.000349726 2 1 0.000015022 -0.000062513 0.000161984 3 1 -0.000119024 -0.000236196 -0.000102678 4 6 0.000141746 0.000165676 -0.000116885 5 1 -0.000022891 0.000118925 -0.000003411 6 1 0.000009909 0.000056230 -0.000085977 7 6 0.000439998 -0.000467130 0.000005955 8 1 -0.000008058 -0.000098842 0.000054259 9 6 -0.000269316 -0.000176998 0.000116409 10 1 -0.000110325 0.000114479 0.000088883 11 6 0.000621585 -0.000041106 -0.000501205 12 6 -0.000183781 0.000029265 0.000237927 13 1 0.000001097 -0.000022251 -0.000084044 14 1 -0.000234673 -0.000113471 0.000142130 15 1 -0.000029325 0.000039101 -0.000103847 16 1 -0.000056545 0.000032516 -0.000159224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662315 RMS 0.000216062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479344 RMS 0.000107273 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.39D-05 DEPred=-1.98D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.00D-02 DXNew= 3.3266D+00 1.5007D-01 Trust test= 1.21D+00 RLast= 5.00D-02 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00367 0.00626 0.01323 0.01525 0.01692 Eigenvalues --- 0.03046 0.03200 0.03703 0.04571 0.04908 Eigenvalues --- 0.05409 0.05776 0.05960 0.07526 0.08625 Eigenvalues --- 0.09081 0.09212 0.10356 0.11117 0.11937 Eigenvalues --- 0.12776 0.16007 0.16281 0.19219 0.20094 Eigenvalues --- 0.21814 0.28317 0.29561 0.30261 0.31314 Eigenvalues --- 0.32380 0.32689 0.32857 0.32922 0.33056 Eigenvalues --- 0.33524 0.33803 0.35345 0.35473 0.35572 Eigenvalues --- 0.43585 0.59541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.81433374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23712 -0.20679 -0.03033 Iteration 1 RMS(Cart)= 0.00542530 RMS(Int)= 0.00001760 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09016 0.00015 -0.00028 0.00048 0.00020 2.09036 R2 2.09137 0.00022 -0.00006 0.00086 0.00081 2.09218 R3 2.90744 0.00006 -0.00059 -0.00016 -0.00076 2.90669 R4 2.91659 -0.00045 -0.00011 -0.00146 -0.00158 2.91501 R5 2.08902 -0.00010 0.00024 -0.00020 0.00004 2.08906 R6 2.09382 0.00008 0.00008 0.00042 0.00050 2.09432 R7 2.90643 -0.00029 -0.00021 -0.00062 -0.00082 2.90561 R8 2.04947 -0.00009 0.00007 -0.00032 -0.00025 2.04922 R9 2.52689 0.00021 -0.00023 0.00025 0.00002 2.52690 R10 2.83631 -0.00048 0.00034 -0.00115 -0.00081 2.83550 R11 2.05154 0.00010 0.00009 0.00033 0.00042 2.05196 R12 2.83536 -0.00027 -0.00001 -0.00082 -0.00083 2.83454 R13 2.09141 0.00005 -0.00098 -0.00012 -0.00110 2.09031 R14 2.10028 0.00020 0.00080 0.00103 0.00182 2.10211 R15 2.09776 -0.00010 -0.00056 -0.00044 -0.00100 2.09676 R16 2.08917 -0.00004 0.00056 0.00017 0.00073 2.08990 A1 1.84804 -0.00002 0.00009 -0.00063 -0.00055 1.84749 A2 1.91057 0.00000 0.00064 0.00060 0.00125 1.91182 A3 1.89466 0.00002 -0.00039 0.00040 0.00002 1.89469 A4 1.89344 -0.00003 -0.00017 -0.00088 -0.00104 1.89240 A5 1.89920 0.00000 0.00017 0.00033 0.00052 1.89972 A6 2.01104 0.00002 -0.00031 0.00011 -0.00023 2.01081 A7 1.91432 0.00004 0.00011 0.00011 0.00024 1.91456 A8 1.90375 -0.00001 0.00010 0.00001 0.00011 1.90386 A9 1.98105 0.00001 0.00044 -0.00062 -0.00021 1.98084 A10 1.85115 0.00003 0.00025 0.00070 0.00094 1.85209 A11 1.91497 -0.00009 -0.00008 -0.00033 -0.00041 1.91456 A12 1.89394 0.00004 -0.00084 0.00023 -0.00060 1.89335 A13 2.15045 0.00002 -0.00043 -0.00029 -0.00072 2.14973 A14 2.04165 -0.00011 0.00014 -0.00073 -0.00058 2.04107 A15 2.09097 0.00009 0.00029 0.00105 0.00132 2.09229 A16 2.14322 0.00008 -0.00022 0.00005 -0.00016 2.14306 A17 2.11302 -0.00008 0.00011 0.00006 0.00015 2.11317 A18 2.02671 0.00001 0.00011 -0.00014 -0.00002 2.02669 A19 1.99262 0.00004 0.00058 0.00146 0.00200 1.99462 A20 1.90751 0.00000 0.00044 0.00016 0.00060 1.90811 A21 1.90352 -0.00010 -0.00040 -0.00156 -0.00196 1.90156 A22 1.92750 0.00002 0.00118 0.00093 0.00211 1.92961 A23 1.87955 0.00007 -0.00136 -0.00033 -0.00168 1.87787 A24 1.84719 -0.00002 -0.00056 -0.00089 -0.00144 1.84574 A25 1.91994 -0.00006 0.00036 -0.00122 -0.00089 1.91905 A26 1.91854 0.00004 -0.00015 0.00146 0.00132 1.91986 A27 1.92064 0.00000 -0.00085 -0.00064 -0.00149 1.91915 A28 1.90831 0.00000 0.00091 0.00061 0.00152 1.90983 A29 1.94353 -0.00004 -0.00045 -0.00138 -0.00182 1.94171 A30 1.85176 0.00005 0.00019 0.00131 0.00149 1.85325 D1 0.38341 -0.00003 0.00356 0.00709 0.01064 0.39406 D2 2.40386 0.00002 0.00397 0.00799 0.01197 2.41583 D3 -1.76539 0.00006 0.00326 0.00787 0.01114 -1.75425 D4 -1.62554 0.00001 0.00321 0.00800 0.01120 -1.61434 D5 0.39490 0.00006 0.00362 0.00890 0.01252 0.40742 D6 2.50883 0.00010 0.00292 0.00879 0.01170 2.52053 D7 2.52420 0.00002 0.00333 0.00817 0.01149 2.53569 D8 -1.73854 0.00006 0.00374 0.00907 0.01281 -1.72572 D9 0.37540 0.00010 0.00304 0.00895 0.01199 0.38738 D10 2.50212 -0.00006 -0.00290 -0.00843 -0.01133 2.49079 D11 -1.61275 -0.00001 -0.00060 -0.00602 -0.00662 -1.61937 D12 0.39907 -0.00009 -0.00125 -0.00784 -0.00909 0.38998 D13 -1.77748 -0.00007 -0.00291 -0.00879 -0.01170 -1.78918 D14 0.39084 -0.00002 -0.00061 -0.00638 -0.00699 0.38385 D15 2.40266 -0.00011 -0.00126 -0.00821 -0.00946 2.39320 D16 0.35286 -0.00009 -0.00322 -0.00961 -0.01283 0.34003 D17 2.52118 -0.00004 -0.00092 -0.00720 -0.00811 2.51306 D18 -1.75019 -0.00013 -0.00156 -0.00903 -0.01059 -1.76077 D19 -0.90075 -0.00003 0.00008 -0.00375 -0.00366 -0.90441 D20 1.20152 -0.00004 0.00133 -0.00284 -0.00150 1.20002 D21 -3.04836 0.00005 0.00097 -0.00076 0.00021 -3.04814 D22 -3.04921 -0.00002 -0.00032 -0.00320 -0.00352 -3.05272 D23 -0.94694 -0.00002 0.00094 -0.00229 -0.00136 -0.94829 D24 1.08637 0.00007 0.00057 -0.00022 0.00036 1.08673 D25 1.21868 -0.00002 -0.00011 -0.00398 -0.00409 1.21459 D26 -2.96224 -0.00003 0.00115 -0.00307 -0.00193 -2.96417 D27 -0.92893 0.00006 0.00079 -0.00100 -0.00021 -0.92914 D28 0.00536 -0.00003 0.00307 -0.00072 0.00235 0.00771 D29 -3.11184 -0.00004 0.00300 0.00050 0.00350 -3.10834 D30 -3.11964 -0.00006 0.00335 -0.00274 0.00062 -3.11902 D31 0.04635 -0.00007 0.00329 -0.00152 0.00177 0.04812 D32 -2.40978 -0.00001 -0.00337 -0.00195 -0.00532 -2.41510 D33 1.76497 -0.00002 -0.00398 -0.00338 -0.00735 1.75761 D34 -0.27567 -0.00007 -0.00451 -0.00454 -0.00904 -0.28471 D35 0.71623 0.00003 -0.00364 -0.00005 -0.00369 0.71253 D36 -1.39220 0.00001 -0.00425 -0.00148 -0.00573 -1.39794 D37 2.85035 -0.00004 -0.00478 -0.00264 -0.00742 2.84293 D38 -0.60703 0.00010 0.00009 0.00620 0.00631 -0.60073 D39 -2.76462 0.00006 -0.00183 0.00417 0.00234 -2.76228 D40 1.50933 0.00004 -0.00103 0.00492 0.00389 1.51323 D41 2.55739 0.00009 0.00003 0.00734 0.00739 2.56478 D42 0.39981 0.00005 -0.00189 0.00531 0.00342 0.40323 D43 -1.60943 0.00003 -0.00109 0.00606 0.00497 -1.60445 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.018628 0.001800 NO RMS Displacement 0.005425 0.001200 NO Predicted change in Energy=-8.878496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311748 1.179993 0.002032 2 1 0 -0.008593 0.501893 0.815156 3 1 0 0.022686 0.678334 -0.941644 4 6 0 1.842856 1.325019 0.026336 5 1 0 2.291413 0.454972 0.540053 6 1 0 2.225785 1.299459 -1.013357 7 6 0 1.624890 3.802883 0.080455 8 1 0 2.226256 4.683197 -0.117851 9 6 0 0.321330 3.727228 -0.207745 10 1 0 -0.227254 4.542987 -0.668901 11 6 0 -0.475398 2.500837 0.125578 12 6 0 2.324962 2.624754 0.691485 13 1 0 -1.384258 2.445494 -0.502488 14 1 0 -0.837426 2.609135 1.171816 15 1 0 2.114453 2.594478 1.780469 16 1 0 3.422717 2.715002 0.592141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106169 0.000000 3 H 1.107133 1.765915 0.000000 4 C 1.538154 2.174314 2.160603 0.000000 5 H 2.175820 2.316875 2.718903 1.105482 0.000000 6 H 2.169983 2.995333 2.290105 1.108264 1.769335 7 C 2.934288 3.755608 3.657123 2.488021 3.444414 8 H 3.994015 4.832014 4.644705 3.383067 4.279599 9 C 2.555876 3.399700 3.150167 2.853146 3.892054 10 H 3.471368 4.310530 3.882318 3.888962 4.951476 11 C 1.542559 2.165456 2.169923 2.601287 3.465918 12 C 2.572102 3.157105 3.428722 1.537582 2.175318 13 H 2.175423 2.721438 2.301130 3.456788 4.308088 14 H 2.175187 2.292299 2.989063 3.185120 3.850866 15 H 2.900578 3.133379 3.931538 2.182263 2.479401 16 H 3.518893 4.089190 4.249791 2.179025 2.527904 6 7 8 9 10 6 H 0.000000 7 C 2.797255 0.000000 8 H 3.500231 1.084398 0.000000 9 C 3.189047 1.337180 2.133237 0.000000 10 H 4.081240 2.130663 2.518536 1.085851 0.000000 11 C 3.168102 2.471552 3.481506 1.499971 2.205254 12 C 2.161650 1.500482 2.214036 2.457357 3.470457 13 H 3.821883 3.352208 4.265099 2.153775 2.401214 14 H 3.984155 2.946031 3.918051 2.120385 2.738673 15 H 3.081385 2.142420 2.824689 2.907130 3.908924 16 H 2.452353 2.162750 2.410269 3.359020 4.272475 11 12 13 14 15 11 C 0.000000 12 C 2.859654 0.000000 13 H 1.106145 3.900772 0.000000 14 H 1.112388 3.198696 1.768926 0.000000 15 H 3.074859 1.109557 4.180319 3.014011 0.000000 16 H 3.931774 1.105930 4.937394 4.300703 1.771498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046492 1.017598 0.051900 2 1 0 -1.432580 1.632434 -0.782678 3 1 0 -1.609891 1.338044 0.949475 4 6 0 0.442828 1.330536 0.275311 5 1 0 0.678570 2.330798 -0.132108 6 1 0 0.641835 1.387094 1.364094 7 6 0 0.993813 -1.090331 0.113846 8 1 0 1.796628 -1.767992 0.382512 9 6 0 -0.299327 -1.422948 0.186000 10 1 0 -0.637884 -2.396778 0.526742 11 6 0 -1.370645 -0.462433 -0.237795 12 6 0 1.387794 0.284796 -0.339202 13 1 0 -2.336249 -0.724795 0.233725 14 1 0 -1.524015 -0.591192 -1.332010 15 1 0 1.341599 0.335835 -1.446621 16 1 0 2.434157 0.513243 -0.063491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6394444 4.5709450 2.5686318 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4231984654 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000081 0.000166 -0.001352 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197027527122E-02 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9999 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 -0.000134879 0.000180800 -0.000029597 2 1 0.000134078 -0.000050953 0.000157675 3 1 -0.000145527 -0.000187016 0.000031646 4 6 0.000249718 -0.000104650 -0.000122289 5 1 -0.000037324 0.000055520 -0.000077193 6 1 -0.000029409 -0.000027472 0.000002884 7 6 0.000215408 -0.000058718 0.000075857 8 1 0.000072997 -0.000016815 -0.000050287 9 6 -0.000220347 -0.000063876 -0.000014290 10 1 -0.000062412 0.000042696 0.000126478 11 6 0.000240348 0.000089995 0.000338381 12 6 0.000219662 0.000065538 -0.000048249 13 1 -0.000126419 0.000073446 -0.000360732 14 1 -0.000207093 -0.000072361 -0.000129573 15 1 -0.000065363 0.000049688 0.000048245 16 1 -0.000103440 0.000024177 0.000051045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360732 RMS 0.000134442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305020 RMS 0.000073529 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.34D-05 DEPred=-8.88D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 3.3266D+00 1.5447D-01 Trust test= 1.51D+00 RLast= 5.15D-02 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00601 0.01047 0.01501 0.01690 Eigenvalues --- 0.03131 0.03213 0.04503 0.04573 0.04920 Eigenvalues --- 0.05400 0.05806 0.05960 0.07567 0.08636 Eigenvalues --- 0.09047 0.09226 0.10521 0.11134 0.11989 Eigenvalues --- 0.12842 0.16010 0.16298 0.19281 0.20083 Eigenvalues --- 0.22027 0.28328 0.29621 0.30544 0.31910 Eigenvalues --- 0.32621 0.32681 0.32894 0.33012 0.33186 Eigenvalues --- 0.33368 0.34605 0.35435 0.35622 0.37062 Eigenvalues --- 0.50619 0.61052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.19325544D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13170 -0.92497 -0.23312 0.02639 Iteration 1 RMS(Cart)= 0.01342466 RMS(Int)= 0.00010015 Iteration 2 RMS(Cart)= 0.00012013 RMS(Int)= 0.00003538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09036 0.00011 0.00016 0.00027 0.00043 2.09078 R2 2.09218 0.00010 0.00114 0.00047 0.00161 2.09379 R3 2.90669 0.00022 -0.00117 0.00021 -0.00099 2.90570 R4 2.91501 0.00009 -0.00203 0.00005 -0.00201 2.91300 R5 2.08906 -0.00009 0.00014 -0.00025 -0.00011 2.08895 R6 2.09432 -0.00001 0.00058 0.00002 0.00060 2.09492 R7 2.90561 0.00012 -0.00168 -0.00017 -0.00184 2.90377 R8 2.04922 0.00004 -0.00038 0.00022 -0.00016 2.04906 R9 2.52690 0.00029 -0.00029 0.00063 0.00037 2.52727 R10 2.83550 -0.00007 -0.00038 -0.00002 -0.00037 2.83513 R11 2.05196 0.00001 0.00057 0.00018 0.00075 2.05271 R12 2.83454 -0.00004 -0.00099 -0.00008 -0.00107 2.83346 R13 2.09031 0.00031 -0.00165 0.00042 -0.00123 2.08908 R14 2.10211 -0.00006 0.00264 0.00060 0.00324 2.10535 R15 2.09676 0.00006 -0.00141 -0.00040 -0.00182 2.09494 R16 2.08990 -0.00011 0.00110 0.00012 0.00122 2.09112 A1 1.84749 -0.00002 -0.00083 -0.00079 -0.00164 1.84585 A2 1.91182 -0.00006 0.00186 -0.00011 0.00180 1.91362 A3 1.89469 0.00005 -0.00012 0.00037 0.00030 1.89499 A4 1.89240 0.00000 -0.00171 -0.00046 -0.00211 1.89028 A5 1.89972 0.00000 0.00095 0.00053 0.00154 1.90126 A6 2.01081 0.00003 -0.00022 0.00035 -0.00004 2.01077 A7 1.91456 0.00000 0.00038 0.00009 0.00052 1.91508 A8 1.90386 -0.00002 0.00009 0.00002 0.00013 1.90399 A9 1.98084 -0.00002 -0.00016 -0.00045 -0.00073 1.98011 A10 1.85209 -0.00001 0.00136 0.00020 0.00154 1.85363 A11 1.91456 0.00001 -0.00041 0.00021 -0.00016 1.91440 A12 1.89335 0.00004 -0.00117 -0.00003 -0.00116 1.89218 A13 2.14973 0.00004 -0.00119 -0.00042 -0.00159 2.14814 A14 2.04107 -0.00006 -0.00040 -0.00070 -0.00108 2.03999 A15 2.09229 0.00002 0.00161 0.00111 0.00268 2.09497 A16 2.14306 0.00002 -0.00030 -0.00047 -0.00074 2.14233 A17 2.11317 0.00003 0.00010 0.00121 0.00125 2.11442 A18 2.02669 -0.00005 0.00017 -0.00077 -0.00056 2.02613 A19 1.99462 -0.00003 0.00277 0.00162 0.00424 1.99887 A20 1.90811 0.00005 0.00050 0.00011 0.00064 1.90875 A21 1.90156 0.00000 -0.00188 -0.00053 -0.00238 1.89917 A22 1.92961 -0.00005 0.00292 0.00009 0.00304 1.93264 A23 1.87787 0.00004 -0.00241 -0.00072 -0.00307 1.87480 A24 1.84574 -0.00001 -0.00244 -0.00079 -0.00325 1.84250 A25 1.91905 -0.00001 -0.00060 -0.00034 -0.00098 1.91807 A26 1.91986 0.00003 0.00069 0.00007 0.00077 1.92063 A27 1.91915 0.00003 -0.00197 0.00002 -0.00195 1.91720 A28 1.90983 -0.00005 0.00228 -0.00011 0.00218 1.91201 A29 1.94171 0.00000 -0.00225 -0.00011 -0.00235 1.93936 A30 1.85325 0.00000 0.00198 0.00050 0.00248 1.85572 D1 0.39406 -0.00001 0.01316 0.01242 0.02559 0.41965 D2 2.41583 -0.00004 0.01506 0.01272 0.02781 2.44363 D3 -1.75425 -0.00001 0.01352 0.01240 0.02593 -1.72833 D4 -1.61434 0.00005 0.01409 0.01367 0.02774 -1.58660 D5 0.40742 0.00002 0.01598 0.01397 0.02995 0.43738 D6 2.52053 0.00005 0.01444 0.01365 0.02807 2.54861 D7 2.53569 0.00002 0.01430 0.01308 0.02738 2.56308 D8 -1.72572 0.00000 0.01620 0.01339 0.02960 -1.69613 D9 0.38738 0.00003 0.01466 0.01306 0.02772 0.41510 D10 2.49079 -0.00008 -0.01398 -0.01504 -0.02904 2.46175 D11 -1.61937 -0.00014 -0.00770 -0.01364 -0.02136 -1.64073 D12 0.38998 -0.00012 -0.01138 -0.01481 -0.02618 0.36380 D13 -1.78918 -0.00008 -0.01453 -0.01549 -0.03001 -1.81919 D14 0.38385 -0.00013 -0.00825 -0.01409 -0.02233 0.36152 D15 2.39320 -0.00012 -0.01193 -0.01526 -0.02715 2.36605 D16 0.34003 -0.00006 -0.01617 -0.01544 -0.03162 0.30841 D17 2.51306 -0.00011 -0.00990 -0.01404 -0.02394 2.48913 D18 -1.76077 -0.00010 -0.01358 -0.01520 -0.02876 -1.78953 D19 -0.90441 0.00001 -0.00379 -0.00332 -0.00708 -0.91150 D20 1.20002 -0.00003 -0.00090 -0.00362 -0.00452 1.19550 D21 -3.04814 0.00000 0.00075 -0.00297 -0.00220 -3.05035 D22 -3.05272 0.00002 -0.00387 -0.00328 -0.00713 -3.05985 D23 -0.94829 -0.00003 -0.00098 -0.00358 -0.00456 -0.95285 D24 1.08673 0.00001 0.00067 -0.00292 -0.00224 1.08449 D25 1.21459 0.00001 -0.00462 -0.00361 -0.00823 1.20636 D26 -2.96417 -0.00004 -0.00173 -0.00392 -0.00566 -2.96983 D27 -0.92914 0.00000 -0.00008 -0.00326 -0.00335 -0.93249 D28 0.00771 -0.00003 0.00226 -0.00034 0.00194 0.00965 D29 -3.10834 -0.00003 0.00347 0.00081 0.00428 -3.10405 D30 -3.11902 -0.00003 0.00136 0.00015 0.00153 -3.11749 D31 0.04812 -0.00002 0.00257 0.00130 0.00388 0.05200 D32 -2.41510 0.00001 -0.00626 -0.00375 -0.01001 -2.42511 D33 1.75761 0.00001 -0.00818 -0.00355 -0.01173 1.74589 D34 -0.28471 0.00004 -0.01069 -0.00403 -0.01471 -0.29942 D35 0.71253 0.00000 -0.00541 -0.00421 -0.00963 0.70290 D36 -1.39794 0.00000 -0.00734 -0.00401 -0.01135 -1.40929 D37 2.84293 0.00003 -0.00984 -0.00449 -0.01434 2.82859 D38 -0.60073 0.00005 0.00816 0.00867 0.01688 -0.58385 D39 -2.76228 0.00005 0.00311 0.00723 0.01036 -2.75191 D40 1.51323 0.00007 0.00583 0.00852 0.01436 1.52759 D41 2.56478 0.00006 0.00930 0.00975 0.01908 2.58386 D42 0.40323 0.00006 0.00425 0.00830 0.01257 0.41580 D43 -1.60445 0.00008 0.00697 0.00960 0.01656 -1.58789 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.045903 0.001800 NO RMS Displacement 0.013419 0.001200 NO Predicted change in Energy=-1.623684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311455 1.179389 0.011880 2 1 0 -0.003741 0.516145 0.839447 3 1 0 0.018279 0.657403 -0.920435 4 6 0 1.841964 1.326854 0.021967 5 1 0 2.297564 0.454321 0.525038 6 1 0 2.214587 1.311469 -1.022002 7 6 0 1.625063 3.802692 0.088168 8 1 0 2.224631 4.686527 -0.099165 9 6 0 0.322848 3.727965 -0.207165 10 1 0 -0.223848 4.547539 -0.664724 11 6 0 -0.476112 2.500548 0.114274 12 6 0 2.327150 2.622041 0.691487 13 1 0 -1.376304 2.441113 -0.524664 14 1 0 -0.855550 2.612872 1.155731 15 1 0 2.123522 2.586101 1.780626 16 1 0 3.424662 2.712684 0.583070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106395 0.000000 3 H 1.107986 1.765680 0.000000 4 C 1.537630 2.175351 2.159193 0.000000 5 H 2.175703 2.323506 2.706618 1.105425 0.000000 6 H 2.169855 3.003085 2.293881 1.108583 1.770572 7 C 2.934809 3.744171 3.673129 2.486203 3.443066 8 H 3.996573 4.820656 4.666510 3.383565 4.278612 9 C 2.557998 3.393796 3.166997 2.850535 3.892605 10 H 3.476892 4.308494 3.906043 3.887408 4.952523 11 C 1.541495 2.164917 2.170767 2.599914 3.471174 12 C 2.570240 3.144796 3.433508 1.536610 2.174302 13 H 2.174479 2.729512 2.298503 3.449294 4.306568 14 H 2.173746 2.285144 2.982936 3.196224 3.872886 15 H 2.896703 3.113806 3.930351 2.181252 2.480177 16 H 3.517002 4.079762 4.253017 2.177221 2.524662 6 7 8 9 10 6 H 0.000000 7 C 2.790378 0.000000 8 H 3.498964 1.084316 0.000000 9 C 3.175231 1.337373 2.132436 0.000000 10 H 4.067649 2.130755 2.516789 1.086250 0.000000 11 C 3.153552 2.472083 3.481102 1.499405 2.204688 12 C 2.160165 1.500285 2.213085 2.459241 3.471951 13 H 3.797096 3.352262 4.264935 2.154974 2.405161 14 H 3.982702 2.951068 3.919480 2.118854 2.730575 15 H 3.080212 2.143121 2.820572 2.915063 3.916264 16 H 2.450294 2.161389 2.408646 3.358052 4.270282 11 12 13 14 15 11 C 0.000000 12 C 2.864648 0.000000 13 H 1.105496 3.902221 0.000000 14 H 1.114102 3.216393 1.767601 0.000000 15 H 3.089036 1.108594 4.193348 3.044024 0.000000 16 H 3.934565 1.106573 4.934582 4.319504 1.772887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043002 1.021439 0.041271 2 1 0 -1.414955 1.625885 -0.807496 3 1 0 -1.614903 1.362317 0.926914 4 6 0 0.444920 1.326740 0.280404 5 1 0 0.688155 2.330031 -0.114830 6 1 0 0.635440 1.369556 1.371653 7 6 0 0.991791 -1.092403 0.107542 8 1 0 1.793450 -1.775304 0.365864 9 6 0 -0.301846 -1.422595 0.185282 10 1 0 -0.639982 -2.398378 0.522105 11 6 0 -1.374243 -0.459716 -0.228293 12 6 0 1.390017 0.284129 -0.336789 13 1 0 -2.335809 -0.713969 0.254270 14 1 0 -1.542533 -0.597157 -1.321002 15 1 0 1.350129 0.342884 -1.443106 16 1 0 2.435185 0.508572 -0.050867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427368 4.5706414 2.5667945 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4241524863 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000109 0.000250 0.001207 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.199403811382E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9999 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 -0.000026199 -0.000568097 -0.000575642 2 1 0.000336306 0.000035709 0.000163261 3 1 -0.000204119 0.000011959 0.000304051 4 6 0.000257397 -0.000478215 -0.000324332 5 1 -0.000064024 -0.000068001 -0.000163600 6 1 -0.000080417 -0.000197951 0.000064174 7 6 -0.000163282 0.000260909 0.000051127 8 1 0.000165658 0.000065456 -0.000120059 9 6 0.000106807 -0.000018085 -0.000072923 10 1 0.000013950 -0.000080544 0.000186489 11 6 -0.000399178 0.000264136 0.001594768 12 6 0.000635198 0.000399317 -0.000441674 13 1 -0.000195997 0.000243233 -0.000778298 14 1 -0.000056239 -0.000085630 -0.000633464 15 1 -0.000087051 0.000160624 0.000405299 16 1 -0.000238811 0.000055181 0.000340823 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594768 RMS 0.000371844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870896 RMS 0.000191808 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.38D-05 DEPred=-1.62D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.3266D+00 3.8166D-01 Trust test= 1.46D+00 RLast= 1.27D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00058 0.00605 0.00917 0.01489 0.01692 Eigenvalues --- 0.03136 0.03229 0.04578 0.04807 0.04929 Eigenvalues --- 0.05390 0.05950 0.05997 0.07639 0.08621 Eigenvalues --- 0.09034 0.09246 0.10695 0.11155 0.12055 Eigenvalues --- 0.13047 0.16010 0.16301 0.19364 0.20043 Eigenvalues --- 0.22252 0.28241 0.29684 0.30605 0.32057 Eigenvalues --- 0.32520 0.32786 0.32899 0.32993 0.33119 Eigenvalues --- 0.33383 0.35114 0.35438 0.35697 0.37664 Eigenvalues --- 0.59370 0.75920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.72816520D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.38644 2.81390 -1.81584 -0.47810 0.09359 Iteration 1 RMS(Cart)= 0.01549483 RMS(Int)= 0.00015283 Iteration 2 RMS(Cart)= 0.00016168 RMS(Int)= 0.00008575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09078 0.00000 0.00020 0.00049 0.00069 2.09147 R2 2.09379 -0.00021 0.00145 0.00085 0.00229 2.09609 R3 2.90570 0.00032 -0.00148 0.00042 -0.00114 2.90456 R4 2.91300 0.00064 -0.00281 0.00007 -0.00282 2.91018 R5 2.08895 -0.00005 0.00023 -0.00045 -0.00022 2.08873 R6 2.09492 -0.00008 0.00072 0.00003 0.00075 2.09567 R7 2.90377 0.00087 -0.00255 -0.00027 -0.00279 2.90098 R8 2.04906 0.00017 -0.00076 0.00039 -0.00037 2.04869 R9 2.52727 0.00009 -0.00086 0.00119 0.00039 2.52766 R10 2.83513 0.00017 -0.00034 0.00001 -0.00026 2.83487 R11 2.05271 -0.00015 0.00066 0.00031 0.00097 2.05368 R12 2.83346 0.00017 -0.00130 -0.00013 -0.00143 2.83203 R13 2.08908 0.00060 -0.00204 0.00077 -0.00127 2.08782 R14 2.10535 -0.00058 0.00300 0.00104 0.00403 2.10938 R15 2.09494 0.00041 -0.00144 -0.00072 -0.00216 2.09278 R16 2.09112 -0.00027 0.00117 0.00021 0.00138 2.09250 A1 1.84585 0.00001 -0.00083 -0.00139 -0.00228 1.84357 A2 1.91362 -0.00013 0.00238 -0.00014 0.00237 1.91600 A3 1.89499 0.00007 -0.00026 0.00070 0.00056 1.89555 A4 1.89028 0.00006 -0.00230 -0.00075 -0.00291 1.88737 A5 1.90126 -0.00003 0.00106 0.00102 0.00220 1.90346 A6 2.01077 0.00003 -0.00014 0.00041 -0.00016 2.01061 A7 1.91508 -0.00007 0.00043 0.00023 0.00076 1.91585 A8 1.90399 -0.00001 0.00000 0.00002 0.00007 1.90406 A9 1.98011 -0.00010 -0.00013 -0.00083 -0.00124 1.97888 A10 1.85363 -0.00009 0.00174 0.00033 0.00203 1.85566 A11 1.91440 0.00018 -0.00059 0.00037 -0.00013 1.91427 A12 1.89218 0.00009 -0.00133 -0.00005 -0.00130 1.89088 A13 2.14814 0.00008 -0.00131 -0.00070 -0.00197 2.14617 A14 2.03999 -0.00004 -0.00003 -0.00122 -0.00121 2.03878 A15 2.09497 -0.00005 0.00135 0.00191 0.00318 2.09815 A16 2.14233 -0.00009 -0.00007 -0.00072 -0.00072 2.14161 A17 2.11442 0.00024 -0.00070 0.00194 0.00108 2.11550 A18 2.02613 -0.00016 0.00075 -0.00125 -0.00043 2.02570 A19 1.99887 -0.00013 0.00275 0.00253 0.00493 2.00379 A20 1.90875 0.00012 0.00011 0.00022 0.00039 1.90914 A21 1.89917 0.00013 -0.00165 -0.00089 -0.00246 1.89671 A22 1.93264 -0.00017 0.00336 0.00026 0.00368 1.93632 A23 1.87480 0.00003 -0.00218 -0.00117 -0.00321 1.87159 A24 1.84250 0.00003 -0.00296 -0.00133 -0.00433 1.83816 A25 1.91807 0.00000 -0.00052 -0.00057 -0.00120 1.91687 A26 1.92063 0.00013 0.00038 0.00008 0.00048 1.92112 A27 1.91720 0.00010 -0.00223 0.00005 -0.00218 1.91502 A28 1.91201 -0.00014 0.00286 -0.00024 0.00263 1.91464 A29 1.93936 0.00002 -0.00275 -0.00015 -0.00287 1.93649 A30 1.85572 -0.00011 0.00242 0.00088 0.00329 1.85901 D1 0.41965 0.00003 0.00812 0.02073 0.02887 0.44852 D2 2.44363 -0.00012 0.01045 0.02127 0.03177 2.47540 D3 -1.72833 -0.00008 0.00866 0.02067 0.02934 -1.69898 D4 -1.58660 0.00006 0.00908 0.02287 0.03191 -1.55469 D5 0.43738 -0.00009 0.01140 0.02341 0.03481 0.47219 D6 2.54861 -0.00005 0.00962 0.02281 0.03239 2.58100 D7 2.56308 0.00003 0.00956 0.02184 0.03138 2.59445 D8 -1.69613 -0.00011 0.01188 0.02238 0.03428 -1.66185 D9 0.41510 -0.00008 0.01009 0.02178 0.03185 0.44695 D10 2.46175 -0.00014 -0.00810 -0.02531 -0.03347 2.42828 D11 -1.64073 -0.00036 -0.00159 -0.02289 -0.02453 -1.66526 D12 0.36380 -0.00018 -0.00598 -0.02484 -0.03081 0.33299 D13 -1.81919 -0.00011 -0.00866 -0.02605 -0.03470 -1.85389 D14 0.36152 -0.00033 -0.00215 -0.02363 -0.02576 0.33576 D15 2.36605 -0.00015 -0.00653 -0.02558 -0.03204 2.33401 D16 0.30841 -0.00003 -0.01094 -0.02597 -0.03692 0.27149 D17 2.48913 -0.00026 -0.00442 -0.02355 -0.02798 2.46114 D18 -1.78953 -0.00008 -0.00881 -0.02550 -0.03426 -1.82379 D19 -0.91150 0.00003 -0.00282 -0.00521 -0.00796 -0.91946 D20 1.19550 -0.00006 0.00065 -0.00582 -0.00516 1.19034 D21 -3.05035 -0.00006 0.00248 -0.00468 -0.00217 -3.05251 D22 -3.05985 0.00006 -0.00284 -0.00520 -0.00798 -3.06783 D23 -0.95285 -0.00003 0.00063 -0.00581 -0.00518 -0.95803 D24 1.08449 -0.00003 0.00246 -0.00467 -0.00218 1.08230 D25 1.20636 0.00001 -0.00386 -0.00576 -0.00960 1.19676 D26 -2.96983 -0.00008 -0.00039 -0.00638 -0.00680 -2.97663 D27 -0.93249 -0.00008 0.00144 -0.00523 -0.00381 -0.93629 D28 0.00965 -0.00005 0.00066 -0.00050 0.00018 0.00983 D29 -3.10405 0.00000 0.00155 0.00133 0.00288 -3.10117 D30 -3.11749 -0.00004 -0.00027 0.00037 0.00014 -3.11735 D31 0.05200 0.00001 0.00062 0.00220 0.00284 0.05483 D32 -2.42511 0.00004 -0.00373 -0.00649 -0.01024 -2.43535 D33 1.74589 -0.00003 -0.00569 -0.00608 -0.01175 1.73414 D34 -0.29942 0.00018 -0.00879 -0.00692 -0.01569 -0.31511 D35 0.70290 0.00003 -0.00287 -0.00730 -0.01020 0.69270 D36 -1.40929 -0.00004 -0.00483 -0.00689 -0.01172 -1.42100 D37 2.82859 0.00017 -0.00792 -0.00773 -0.01565 2.81294 D38 -0.58385 -0.00005 0.00622 0.01477 0.02109 -0.56276 D39 -2.75191 0.00002 0.00139 0.01231 0.01374 -2.73818 D40 1.52759 0.00005 0.00437 0.01442 0.01879 1.54637 D41 2.58386 0.00000 0.00707 0.01648 0.02363 2.60749 D42 0.41580 0.00007 0.00223 0.01403 0.01627 0.43207 D43 -1.58789 0.00010 0.00522 0.01613 0.02132 -1.56656 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.052063 0.001800 NO RMS Displacement 0.015487 0.001200 NO Predicted change in Energy=-8.073732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311329 1.179252 0.023404 2 1 0 0.001717 0.533182 0.866998 3 1 0 0.014015 0.633784 -0.895506 4 6 0 1.841032 1.329004 0.017161 5 1 0 2.304372 0.453772 0.508065 6 1 0 2.201630 1.325274 -1.031552 7 6 0 1.625236 3.802165 0.096705 8 1 0 2.222887 4.689401 -0.079196 9 6 0 0.324400 3.729062 -0.205953 10 1 0 -0.220522 4.553506 -0.658061 11 6 0 -0.476499 2.500189 0.101242 12 6 0 2.329662 2.618697 0.691376 13 1 0 -1.366210 2.435498 -0.550578 14 1 0 -0.877237 2.616839 1.136513 15 1 0 2.133594 2.576026 1.780497 16 1 0 3.426763 2.710014 0.572420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106760 0.000000 3 H 1.109201 1.765415 0.000000 4 C 1.537029 2.176841 2.157379 0.000000 5 H 2.175647 2.331815 2.692239 1.105307 0.000000 6 H 2.169676 3.011896 2.298331 1.108982 1.772143 7 C 2.934518 3.730337 3.690414 2.483832 3.441247 8 H 3.998215 4.806562 4.689723 3.383395 4.276923 9 C 2.560138 3.386591 3.186309 2.847847 3.893281 10 H 3.483224 4.305601 3.933905 3.886302 4.954065 11 C 1.540001 2.164298 2.171998 2.598017 3.476575 12 C 2.567461 3.130422 3.438065 1.535133 2.172820 13 H 2.172958 2.738531 2.295685 3.439921 4.303619 14 H 2.172178 2.277460 2.975893 3.209433 3.898262 15 H 2.891194 3.090727 3.927583 2.179452 2.480365 16 H 3.514339 4.068945 4.255865 2.174866 2.520820 6 7 8 9 10 6 H 0.000000 7 C 2.782118 0.000000 8 H 3.496395 1.084119 0.000000 9 C 3.159715 1.337580 2.131330 0.000000 10 H 4.053122 2.130964 2.514716 1.086761 0.000000 11 C 3.136243 2.472338 3.480214 1.498645 2.204128 12 C 2.158197 1.500148 2.212012 2.461541 3.473889 13 H 3.767415 3.351940 4.264258 2.156440 2.410418 14 H 3.980963 2.957799 3.922274 2.117354 2.720745 15 H 3.078413 2.144061 2.816520 2.923809 3.924137 16 H 2.447689 2.159768 2.406636 3.356930 4.267931 11 12 13 14 15 11 C 0.000000 12 C 2.869990 0.000000 13 H 1.104825 3.903265 0.000000 14 H 1.116237 3.237646 1.765858 0.000000 15 H 3.104550 1.107451 4.207408 3.079202 0.000000 16 H 3.937193 1.107303 4.930423 4.341809 1.774736 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.032640 1.031413 0.029098 2 1 0 -1.385423 1.625688 -0.835366 3 1 0 -1.611318 1.399490 0.900865 4 6 0 0.455070 1.319756 0.286075 5 1 0 0.712411 2.324769 -0.095273 6 1 0 0.635892 1.345750 1.379908 7 6 0 0.982887 -1.100241 0.100494 8 1 0 1.779015 -1.793232 0.347996 9 6 0 -0.313071 -1.420637 0.183927 10 1 0 -0.656387 -2.397185 0.514894 11 6 0 -1.380739 -0.448399 -0.217041 12 6 0 1.393994 0.275482 -0.334042 13 1 0 -2.338719 -0.687170 0.278845 14 1 0 -1.568660 -0.594733 -1.307571 15 1 0 1.361214 0.343388 -1.438923 16 1 0 2.438969 0.488994 -0.036449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6465590 4.5716999 2.5652507 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4313533869 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000144 0.000239 0.004287 Ang= -0.49 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) = -0.200238688873E-02 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9999 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 0.000138130 -0.001694824 -0.001230846 2 1 0.000608361 0.000176989 0.000138786 3 1 -0.000287525 0.000328596 0.000681756 4 6 0.000188619 -0.001025612 -0.000649642 5 1 -0.000089357 -0.000244922 -0.000268097 6 1 -0.000134428 -0.000428016 0.000135623 7 6 -0.000569079 0.000634670 0.000040777 8 1 0.000304016 0.000216911 -0.000155891 9 6 0.000498818 0.000047137 -0.000126765 10 1 0.000124269 -0.000265992 0.000232909 11 6 -0.001434547 0.000497424 0.003063493 12 6 0.001158681 0.000963168 -0.000893393 13 1 -0.000249960 0.000475029 -0.001273448 14 1 0.000195911 -0.000109651 -0.001255894 15 1 -0.000079108 0.000334126 0.000853800 16 1 -0.000372800 0.000094967 0.000706831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063493 RMS 0.000769767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001996663 RMS 0.000396955 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -8.35D-06 DEPred=-8.07D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.3266D+00 4.4344D-01 Trust test= 1.03D+00 RLast= 1.48D-01 DXMaxT set to 1.98D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00600 0.00818 0.01484 0.01698 Eigenvalues --- 0.03134 0.03235 0.04379 0.04599 0.04934 Eigenvalues --- 0.05396 0.05929 0.05955 0.07645 0.08590 Eigenvalues --- 0.09054 0.09234 0.10573 0.11149 0.12071 Eigenvalues --- 0.13011 0.16008 0.16285 0.19349 0.20017 Eigenvalues --- 0.22260 0.28232 0.29629 0.30489 0.32057 Eigenvalues --- 0.32512 0.32799 0.32897 0.32991 0.33083 Eigenvalues --- 0.33439 0.34984 0.35443 0.35781 0.36945 Eigenvalues --- 0.59142 0.65625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.10916382D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.33290 -9.53865 8.20672 -1.70157 -0.29941 Iteration 1 RMS(Cart)= 0.00422056 RMS(Int)= 0.00033814 Iteration 2 RMS(Cart)= 0.00001219 RMS(Int)= 0.00033801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09147 -0.00017 -0.00018 0.00069 0.00051 2.09198 R2 2.09609 -0.00065 -0.00062 0.00133 0.00071 2.09680 R3 2.90456 0.00047 0.00024 0.00060 0.00108 2.90565 R4 2.91018 0.00141 -0.00033 0.00009 0.00009 2.91027 R5 2.08873 0.00004 0.00022 -0.00072 -0.00051 2.08822 R6 2.09567 -0.00017 -0.00016 0.00004 -0.00013 2.09555 R7 2.90098 0.00200 -0.00023 -0.00048 -0.00085 2.90013 R8 2.04869 0.00037 -0.00080 0.00043 -0.00037 2.04832 R9 2.52766 -0.00006 -0.00130 0.00136 -0.00016 2.52750 R10 2.83487 0.00043 0.00043 -0.00037 -0.00018 2.83469 R11 2.05368 -0.00036 -0.00049 0.00038 -0.00010 2.05358 R12 2.83203 0.00048 0.00017 -0.00024 -0.00007 2.83196 R13 2.08782 0.00092 0.00028 0.00104 0.00132 2.08914 R14 2.10938 -0.00125 -0.00209 0.00174 -0.00035 2.10903 R15 2.09278 0.00084 0.00154 -0.00102 0.00051 2.09329 R16 2.09250 -0.00044 -0.00093 0.00020 -0.00072 2.09177 A1 1.84357 0.00005 0.00140 -0.00200 -0.00036 1.84321 A2 1.91600 -0.00022 -0.00005 -0.00021 -0.00073 1.91527 A3 1.89555 0.00009 -0.00031 0.00131 0.00048 1.89603 A4 1.88737 0.00016 0.00083 -0.00126 -0.00098 1.88639 A5 1.90346 -0.00010 -0.00078 0.00132 0.00006 1.90352 A6 2.01061 0.00002 -0.00090 0.00060 0.00138 2.01199 A7 1.91585 -0.00017 -0.00007 0.00028 -0.00022 1.91562 A8 1.90406 -0.00001 -0.00031 -0.00009 -0.00058 1.90348 A9 1.97888 -0.00019 0.00030 -0.00096 0.00039 1.97927 A10 1.85566 -0.00018 -0.00057 0.00066 0.00025 1.85591 A11 1.91427 0.00040 -0.00024 0.00021 -0.00034 1.91392 A12 1.89088 0.00014 0.00082 0.00000 0.00050 1.89139 A13 2.14617 0.00016 0.00132 -0.00119 -0.00008 2.14609 A14 2.03878 -0.00002 0.00178 -0.00191 -0.00033 2.03844 A15 2.09815 -0.00014 -0.00310 0.00309 0.00041 2.09856 A16 2.14161 -0.00024 0.00163 -0.00134 -0.00002 2.14159 A17 2.11550 0.00056 -0.00383 0.00324 0.00006 2.11556 A18 2.02570 -0.00033 0.00225 -0.00195 -0.00001 2.02569 A19 2.00379 -0.00028 -0.00518 0.00338 -0.00041 2.00338 A20 1.90914 0.00024 -0.00131 0.00064 -0.00106 1.90808 A21 1.89671 0.00028 0.00265 -0.00106 0.00135 1.89806 A22 1.93632 -0.00030 -0.00124 0.00032 -0.00119 1.93513 A23 1.87159 0.00000 0.00377 -0.00158 0.00170 1.87330 A24 1.83816 0.00010 0.00188 -0.00229 -0.00025 1.83791 A25 1.91687 0.00000 0.00086 -0.00044 0.00082 1.91769 A26 1.92112 0.00027 -0.00120 -0.00018 -0.00149 1.91963 A27 1.91502 0.00021 0.00109 0.00016 0.00118 1.91620 A28 1.91464 -0.00027 -0.00074 -0.00049 -0.00125 1.91340 A29 1.93649 0.00004 0.00094 -0.00041 0.00034 1.93683 A30 1.85901 -0.00026 -0.00110 0.00141 0.00034 1.85935 D1 0.44852 0.00009 -0.03823 0.02834 -0.00997 0.43855 D2 2.47540 -0.00022 -0.03912 0.02923 -0.01012 2.46528 D3 -1.69898 -0.00017 -0.03808 0.02854 -0.00963 -1.70861 D4 -1.55469 0.00006 -0.04032 0.03152 -0.00863 -1.56332 D5 0.47219 -0.00025 -0.04120 0.03241 -0.00878 0.46341 D6 2.58100 -0.00020 -0.04016 0.03172 -0.00829 2.57270 D7 2.59445 0.00005 -0.03931 0.03035 -0.00890 2.58555 D8 -1.66185 -0.00026 -0.04020 0.03125 -0.00905 -1.67090 D9 0.44695 -0.00021 -0.03916 0.03055 -0.00856 0.43839 D10 2.42828 -0.00023 0.04331 -0.03761 0.00587 2.43415 D11 -1.66526 -0.00065 0.03701 -0.03408 0.00310 -1.66215 D12 0.33299 -0.00025 0.04003 -0.03703 0.00297 0.33596 D13 -1.85389 -0.00017 0.04440 -0.03858 0.00574 -1.84816 D14 0.33576 -0.00059 0.03809 -0.03505 0.00297 0.33872 D15 2.33401 -0.00019 0.04111 -0.03800 0.00283 2.33684 D16 0.27149 -0.00002 0.04424 -0.03880 0.00546 0.27695 D17 2.46114 -0.00044 0.03794 -0.03527 0.00269 2.46384 D18 -1.82379 -0.00004 0.04096 -0.03822 0.00256 -1.82123 D19 -0.91946 0.00005 0.01040 -0.00543 0.00470 -0.91476 D20 1.19034 -0.00010 0.00926 -0.00644 0.00273 1.19307 D21 -3.05251 -0.00014 0.00785 -0.00473 0.00297 -3.04954 D22 -3.06783 0.00010 0.01046 -0.00526 0.00497 -3.06286 D23 -0.95803 -0.00005 0.00932 -0.00627 0.00300 -0.95503 D24 1.08230 -0.00009 0.00791 -0.00457 0.00324 1.08554 D25 1.19676 0.00002 0.01081 -0.00616 0.00458 1.20133 D26 -2.97663 -0.00014 0.00967 -0.00717 0.00261 -2.97402 D27 -0.93629 -0.00017 0.00826 -0.00547 0.00285 -0.93345 D28 0.00983 -0.00005 -0.00506 -0.00145 -0.00662 0.00321 D29 -3.10117 0.00005 -0.00843 0.00055 -0.00788 -3.10904 D30 -3.11735 -0.00005 -0.00520 -0.00025 -0.00564 -3.12299 D31 0.05483 0.00005 -0.00858 0.00176 -0.00690 0.04794 D32 -2.43535 0.00004 0.01505 -0.01022 0.00486 -2.43048 D33 1.73414 -0.00013 0.01648 -0.00940 0.00698 1.74111 D34 -0.31511 0.00034 0.01774 -0.01058 0.00712 -0.30799 D35 0.69270 0.00005 0.01519 -0.01135 0.00395 0.69665 D36 -1.42100 -0.00012 0.01662 -0.01053 0.00606 -1.41494 D37 2.81294 0.00034 0.01788 -0.01171 0.00620 2.81914 D38 -0.56276 -0.00018 -0.02103 0.02400 0.00260 -0.56015 D39 -2.73818 -0.00004 -0.01465 0.02022 0.00534 -2.73284 D40 1.54637 0.00000 -0.01833 0.02366 0.00530 1.55167 D41 2.60749 -0.00009 -0.02419 0.02588 0.00143 2.60892 D42 0.43207 0.00005 -0.01781 0.02209 0.00416 0.43623 D43 -1.56656 0.00009 -0.02149 0.02554 0.00412 -1.56244 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.016704 0.001800 NO RMS Displacement 0.004221 0.001200 NO Predicted change in Energy=-2.435617D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311561 1.180121 0.021346 2 1 0 0.000002 0.529251 0.860878 3 1 0 0.016764 0.638888 -0.901325 4 6 0 1.842014 1.328204 0.019421 5 1 0 2.302451 0.454589 0.515308 6 1 0 2.205371 1.319559 -1.028239 7 6 0 1.625341 3.801704 0.094125 8 1 0 2.223986 4.686764 -0.088035 9 6 0 0.323249 3.730050 -0.203060 10 1 0 -0.223037 4.555733 -0.651113 11 6 0 -0.476797 2.500527 0.103582 12 6 0 2.330368 2.619338 0.690036 13 1 0 -1.366660 2.436591 -0.549288 14 1 0 -0.878392 2.614729 1.138595 15 1 0 2.132807 2.578377 1.779229 16 1 0 3.427141 2.711239 0.572074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107029 0.000000 3 H 1.109577 1.765690 0.000000 4 C 1.537601 2.177012 2.157421 0.000000 5 H 2.175785 2.329434 2.695400 1.105039 0.000000 6 H 2.169698 3.009485 2.295521 1.108916 1.772043 7 C 2.933259 3.733440 3.685355 2.484095 3.440792 8 H 3.995732 4.809516 4.681727 3.381919 4.275685 9 C 2.559811 3.388445 3.183832 2.850440 3.893833 10 H 3.483210 4.306787 3.932147 3.889858 4.955604 11 C 1.540047 2.164893 2.172358 2.599675 3.475572 12 C 2.567894 3.135005 3.436186 1.534681 2.171969 13 H 2.172733 2.737569 2.295546 3.442026 4.303961 14 H 2.173093 2.279895 2.977671 3.210655 3.895184 15 H 2.891749 3.096957 3.927420 2.178169 2.477247 16 H 3.514892 4.073052 4.253964 2.175050 2.522027 6 7 8 9 10 6 H 0.000000 7 C 2.785171 0.000000 8 H 3.496054 1.083923 0.000000 9 C 3.167613 1.337496 2.131041 0.000000 10 H 4.063522 2.130830 2.514388 1.086707 0.000000 11 C 3.141613 2.472273 3.480026 1.498609 2.204048 12 C 2.158129 1.500054 2.211551 2.461672 3.473929 13 H 3.773137 3.351057 4.262484 2.156085 2.410187 14 H 3.985251 2.961166 3.927174 2.118471 2.720301 15 H 3.077624 2.143275 2.817851 2.920671 3.920012 16 H 2.447550 2.159638 2.405416 3.357522 4.268740 11 12 13 14 15 11 C 0.000000 12 C 2.870230 0.000000 13 H 1.105525 3.903504 0.000000 14 H 1.116052 3.239964 1.766095 0.000000 15 H 3.102239 1.107723 4.205754 3.078807 0.000000 16 H 3.937590 1.106920 4.930864 4.343717 1.774874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013606 1.049309 0.031828 2 1 0 -1.360087 1.653368 -0.828740 3 1 0 -1.581665 1.424565 0.907985 4 6 0 0.480271 1.312681 0.283193 5 1 0 0.753986 2.310710 -0.104269 6 1 0 0.664014 1.341356 1.376404 7 6 0 0.962193 -1.117531 0.102771 8 1 0 1.745180 -1.822929 0.356218 9 6 0 -0.339280 -1.415522 0.181919 10 1 0 -0.700384 -2.386764 0.509370 11 6 0 -1.388863 -0.423320 -0.217755 12 6 0 1.398983 0.249472 -0.333898 13 1 0 -2.350666 -0.645208 0.280126 14 1 0 -1.581981 -0.564542 -1.307862 15 1 0 1.365457 0.315474 -1.439144 16 1 0 2.447960 0.443429 -0.038433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6436585 4.5732067 2.5642676 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4236917441 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000140 -0.000270 0.009142 Ang= 1.05 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) = -0.200260897302E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 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 0.000268099 -0.001877616 -0.001208953 2 1 0.000600674 0.000316666 0.000044194 3 1 -0.000288717 0.000452144 0.000831263 4 6 -0.000185499 -0.001042684 -0.000837934 5 1 -0.000037782 -0.000377983 -0.000239500 6 1 -0.000103658 -0.000415799 0.000123122 7 6 -0.000512952 0.000637251 -0.000039659 8 1 0.000321868 0.000382582 -0.000030320 9 6 0.000456638 -0.000046865 -0.000129998 10 1 0.000128447 -0.000278323 0.000129033 11 6 -0.001600262 0.000377168 0.002796151 12 6 0.000935974 0.001059583 -0.000649256 13 1 -0.000074023 0.000494474 -0.001061374 14 1 0.000302069 -0.000121481 -0.001236470 15 1 0.000016519 0.000384321 0.000848301 16 1 -0.000227395 0.000056561 0.000661398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796151 RMS 0.000754127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227092 RMS 0.000401779 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.22D-07 DEPred=-2.44D-07 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.92D-02 DXMaxT set to 1.98D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00061 0.00506 0.00857 0.01523 0.01695 Eigenvalues --- 0.03130 0.03176 0.04289 0.04641 0.04925 Eigenvalues --- 0.05397 0.05834 0.05948 0.07678 0.08549 Eigenvalues --- 0.08999 0.09233 0.10533 0.11173 0.12057 Eigenvalues --- 0.12917 0.16007 0.16274 0.19322 0.20015 Eigenvalues --- 0.22241 0.28086 0.29616 0.30500 0.32025 Eigenvalues --- 0.32516 0.32792 0.32891 0.33001 0.33075 Eigenvalues --- 0.33869 0.34750 0.35562 0.36198 0.36934 Eigenvalues --- 0.57420 0.59687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.27518033D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33613 2.35543 -5.97909 6.79522 -2.50769 Iteration 1 RMS(Cart)= 0.00508501 RMS(Int)= 0.00018898 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00018844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09198 -0.00032 -0.00051 0.00041 -0.00010 2.09188 R2 2.09680 -0.00084 -0.00149 0.00101 -0.00048 2.09632 R3 2.90565 0.00026 -0.00029 -0.00035 -0.00051 2.90513 R4 2.91027 0.00126 -0.00016 -0.00016 -0.00014 2.91012 R5 2.08822 0.00018 0.00052 -0.00037 0.00015 2.08837 R6 2.09555 -0.00015 0.00002 0.00001 0.00003 2.09558 R7 2.90013 0.00223 0.00165 -0.00092 0.00064 2.90077 R8 2.04832 0.00050 -0.00034 0.00072 0.00038 2.04870 R9 2.52750 -0.00002 -0.00076 0.00113 0.00026 2.52776 R10 2.83469 0.00048 -0.00076 0.00101 0.00011 2.83480 R11 2.05358 -0.00033 -0.00047 0.00055 0.00007 2.05365 R12 2.83196 0.00046 0.00013 -0.00011 0.00004 2.83200 R13 2.08914 0.00066 -0.00052 0.00054 0.00002 2.08915 R14 2.10903 -0.00127 -0.00226 0.00180 -0.00045 2.10858 R15 2.09329 0.00082 0.00131 -0.00119 0.00012 2.09341 R16 2.09177 -0.00029 -0.00056 0.00066 0.00011 2.09188 A1 1.84321 0.00006 0.00205 -0.00228 -0.00010 1.84311 A2 1.91527 -0.00020 -0.00009 0.00020 -0.00016 1.91511 A3 1.89603 0.00007 -0.00061 0.00108 0.00019 1.89622 A4 1.88639 0.00021 0.00216 -0.00106 0.00082 1.88721 A5 1.90352 -0.00016 -0.00160 0.00195 0.00007 1.90359 A6 2.01199 0.00002 -0.00159 -0.00011 -0.00077 2.01122 A7 1.91562 -0.00019 -0.00021 0.00047 0.00003 1.91565 A8 1.90348 0.00003 0.00023 0.00025 0.00038 1.90386 A9 1.97927 -0.00020 0.00024 -0.00205 -0.00125 1.97802 A10 1.85591 -0.00019 -0.00100 0.00053 -0.00038 1.85553 A11 1.91392 0.00041 -0.00030 0.00119 0.00071 1.91463 A12 1.89139 0.00014 0.00097 -0.00024 0.00056 1.89195 A13 2.14609 0.00019 0.00175 -0.00139 0.00023 2.14632 A14 2.03844 0.00005 0.00135 -0.00114 0.00008 2.03852 A15 2.09856 -0.00024 -0.00305 0.00250 -0.00031 2.09825 A16 2.14159 -0.00024 0.00156 -0.00146 -0.00009 2.14150 A17 2.11556 0.00057 -0.00319 0.00329 0.00049 2.11605 A18 2.02569 -0.00033 0.00166 -0.00191 -0.00044 2.02525 A19 2.00338 -0.00020 -0.00457 0.00442 0.00064 2.00402 A20 1.90808 0.00020 0.00014 0.00039 0.00030 1.90839 A21 1.89806 0.00025 0.00024 -0.00077 -0.00067 1.89739 A22 1.93513 -0.00030 -0.00073 0.00038 -0.00052 1.93461 A23 1.87330 -0.00004 0.00239 -0.00240 -0.00027 1.87303 A24 1.83791 0.00012 0.00313 -0.00275 0.00048 1.83839 A25 1.91769 0.00000 -0.00057 -0.00077 -0.00114 1.91655 A26 1.91963 0.00030 0.00181 -0.00046 0.00130 1.92093 A27 1.91620 0.00019 0.00014 -0.00022 -0.00013 1.91607 A28 1.91340 -0.00025 -0.00026 0.00050 0.00024 1.91364 A29 1.93683 0.00004 0.00042 -0.00012 0.00018 1.93702 A30 1.85935 -0.00028 -0.00154 0.00112 -0.00040 1.85895 D1 0.43855 0.00013 -0.02757 0.03956 0.01195 0.45050 D2 2.46528 -0.00019 -0.02875 0.04061 0.01173 2.47701 D3 -1.70861 -0.00012 -0.02719 0.03912 0.01189 -1.69673 D4 -1.56332 0.00005 -0.03113 0.04274 0.01171 -1.55162 D5 0.46341 -0.00027 -0.03230 0.04378 0.01148 0.47489 D6 2.57270 -0.00021 -0.03074 0.04229 0.01164 2.58434 D7 2.58555 0.00008 -0.02960 0.04108 0.01151 2.59707 D8 -1.67090 -0.00024 -0.03078 0.04212 0.01129 -1.65961 D9 0.43839 -0.00017 -0.02922 0.04064 0.01145 0.44984 D10 2.43415 -0.00022 0.03557 -0.04600 -0.01033 2.42381 D11 -1.66215 -0.00061 0.03142 -0.04183 -0.01030 -1.67245 D12 0.33596 -0.00022 0.03538 -0.04529 -0.00993 0.32604 D13 -1.84816 -0.00020 0.03682 -0.04709 -0.01031 -1.85847 D14 0.33872 -0.00058 0.03267 -0.04291 -0.01028 0.32845 D15 2.33684 -0.00019 0.03662 -0.04637 -0.00990 2.32694 D16 0.27695 -0.00003 0.03730 -0.04705 -0.00972 0.26723 D17 2.46384 -0.00042 0.03316 -0.04287 -0.00969 2.45415 D18 -1.82123 -0.00003 0.03711 -0.04633 -0.00932 -1.83055 D19 -0.91476 0.00000 0.00460 -0.01068 -0.00623 -0.92099 D20 1.19307 -0.00012 0.00507 -0.01084 -0.00582 1.18725 D21 -3.04954 -0.00018 0.00434 -0.00988 -0.00562 -3.05517 D22 -3.06286 0.00008 0.00493 -0.01072 -0.00591 -3.06877 D23 -0.95503 -0.00004 0.00540 -0.01089 -0.00551 -0.96054 D24 1.08554 -0.00010 0.00467 -0.00992 -0.00531 1.08023 D25 1.20133 0.00000 0.00575 -0.01187 -0.00616 1.19517 D26 -2.97402 -0.00012 0.00621 -0.01203 -0.00576 -2.97978 D27 -0.93345 -0.00017 0.00548 -0.01107 -0.00556 -0.93901 D28 0.00321 -0.00002 0.00230 -0.00002 0.00222 0.00544 D29 -3.10904 0.00009 0.00052 0.00353 0.00406 -3.10499 D30 -3.12299 -0.00005 -0.00102 0.00253 0.00143 -3.12157 D31 0.04794 0.00005 -0.00280 0.00609 0.00326 0.05120 D32 -2.43048 -0.00001 0.00903 -0.01150 -0.00245 -2.43293 D33 1.74111 -0.00022 0.00733 -0.01076 -0.00349 1.73763 D34 -0.30799 0.00026 0.00913 -0.01237 -0.00326 -0.31124 D35 0.69665 0.00002 0.01216 -0.01390 -0.00170 0.69495 D36 -1.41494 -0.00019 0.01045 -0.01317 -0.00274 -1.41768 D37 2.81914 0.00029 0.01226 -0.01478 -0.00251 2.81663 D38 -0.56015 -0.00023 -0.02260 0.02502 0.00223 -0.55792 D39 -2.73284 -0.00010 -0.01886 0.02073 0.00175 -2.73109 D40 1.55167 -0.00007 -0.02354 0.02514 0.00159 1.55327 D41 2.60892 -0.00013 -0.02427 0.02835 0.00395 2.61287 D42 0.43623 0.00000 -0.02053 0.02406 0.00346 0.43970 D43 -1.56244 0.00003 -0.02521 0.02847 0.00331 -1.55913 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.017752 0.001800 NO RMS Displacement 0.005087 0.001200 NO Predicted change in Energy=-1.747466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311602 1.179580 0.024865 2 1 0 0.003920 0.534587 0.870272 3 1 0 0.013174 0.631721 -0.892409 4 6 0 1.841620 1.329101 0.016295 5 1 0 2.305301 0.453618 0.506002 6 1 0 2.200388 1.325401 -1.032992 7 6 0 1.625789 3.801840 0.096263 8 1 0 2.224088 4.688265 -0.081539 9 6 0 0.324349 3.729565 -0.204232 10 1 0 -0.221372 4.555431 -0.652731 11 6 0 -0.476699 2.500302 0.100922 12 6 0 2.330269 2.618443 0.690913 13 1 0 -1.363668 2.435669 -0.555821 14 1 0 -0.882281 2.616134 1.133937 15 1 0 2.132484 2.575928 1.780069 16 1 0 3.427204 2.710080 0.573721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106976 0.000000 3 H 1.109324 1.765379 0.000000 4 C 1.537330 2.176618 2.157613 0.000000 5 H 2.175626 2.331438 2.690933 1.105118 0.000000 6 H 2.169756 3.012021 2.298883 1.108933 1.771868 7 C 2.934013 3.728872 3.691565 2.483428 3.440961 8 H 3.997473 4.805010 4.690543 3.382282 4.275984 9 C 2.560288 3.386018 3.188582 2.848327 3.893641 10 H 3.484189 4.305517 3.938014 3.887510 4.954959 11 C 1.539971 2.164931 2.172159 2.598744 3.477431 12 C 2.566898 3.128342 3.438444 1.535021 2.172852 13 H 2.172898 2.741924 2.294169 3.438848 4.303177 14 H 2.172346 2.277654 2.974191 3.213287 3.902751 15 H 2.888969 3.086355 3.926010 2.179468 2.481394 16 H 3.514349 4.066889 4.257313 2.175294 2.520888 6 7 8 9 10 6 H 0.000000 7 C 2.781749 0.000000 8 H 3.494950 1.084124 0.000000 9 C 3.160122 1.337635 2.131470 0.000000 10 H 4.054949 2.130937 2.514792 1.086746 0.000000 11 C 3.135753 2.472747 3.480621 1.498628 2.203802 12 C 2.158860 1.500109 2.211813 2.461624 3.473928 13 H 3.763360 3.350893 4.262760 2.155733 2.409901 14 H 3.983017 2.961939 3.926912 2.118109 2.718430 15 H 3.079244 2.143549 2.817081 2.921931 3.921427 16 H 2.450294 2.159861 2.406256 3.357420 4.268678 11 12 13 14 15 11 C 0.000000 12 C 2.870734 0.000000 13 H 1.105533 3.902937 0.000000 14 H 1.115812 3.242955 1.766235 0.000000 15 H 3.103721 1.107786 4.207034 3.083490 0.000000 16 H 3.938020 1.106976 4.929870 4.346761 1.774704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024053 1.039435 0.028038 2 1 0 -1.370139 1.635907 -0.837896 3 1 0 -1.600839 1.414414 0.898273 4 6 0 0.465906 1.316167 0.286547 5 1 0 0.731090 2.319258 -0.093941 6 1 0 0.645670 1.340424 1.380544 7 6 0 0.974329 -1.107561 0.100901 8 1 0 1.765157 -1.805969 0.350185 9 6 0 -0.324096 -1.418446 0.182811 10 1 0 -0.674787 -2.393471 0.510467 11 6 0 -1.384782 -0.437688 -0.215868 12 6 0 1.396186 0.264695 -0.334160 13 1 0 -2.342508 -0.668395 0.285866 14 1 0 -1.579568 -0.583513 -1.304826 15 1 0 1.361811 0.331965 -1.439367 16 1 0 2.443171 0.469764 -0.038922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6457112 4.5720486 2.5648355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4273415921 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000079 0.000131 -0.005196 Ang= -0.60 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) = -0.202303830244E-02 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 0.9999 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 0.000253197 -0.001882985 -0.001149677 2 1 0.000582380 0.000291903 0.000079345 3 1 -0.000268871 0.000385476 0.000726941 4 6 -0.000043041 -0.000985236 -0.000683891 5 1 -0.000042615 -0.000301688 -0.000221476 6 1 -0.000097732 -0.000360981 0.000149715 7 6 -0.000638043 0.000667686 -0.000011270 8 1 0.000260012 0.000258377 -0.000095148 9 6 0.000615380 0.000073747 0.000024283 10 1 0.000148484 -0.000276399 0.000135176 11 6 -0.001606812 0.000417710 0.002620085 12 6 0.000995886 0.000949127 -0.000780162 13 1 -0.000080493 0.000468345 -0.001049659 14 1 0.000206791 -0.000071283 -0.001140125 15 1 -0.000019141 0.000298897 0.000747606 16 1 -0.000265383 0.000067305 0.000648258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620085 RMS 0.000725939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959305 RMS 0.000376398 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -2.04D-05 DEPred=-1.75D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 3.3266D+00 1.5159D-01 Trust test= 1.17D+00 RLast= 5.05D-02 DXMaxT set to 1.98D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00561 0.00805 0.01610 0.01688 Eigenvalues --- 0.02832 0.03204 0.03631 0.04841 0.05023 Eigenvalues --- 0.05524 0.05752 0.05982 0.07636 0.08618 Eigenvalues --- 0.08978 0.09287 0.10261 0.11338 0.12003 Eigenvalues --- 0.12681 0.16007 0.16310 0.19238 0.20092 Eigenvalues --- 0.21846 0.28030 0.29745 0.30073 0.31624 Eigenvalues --- 0.32344 0.32518 0.32889 0.32905 0.33022 Eigenvalues --- 0.33312 0.34070 0.35575 0.35786 0.39889 Eigenvalues --- 0.43312 0.62941 Eigenvalue 1 is 5.69D-05 Eigenvector: D15 D13 D12 D5 D10 1 0.22282 0.22158 0.22085 -0.22069 0.21961 D6 D18 D4 D16 D14 1 -0.21953 0.21929 -0.21868 0.21804 0.21610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.05000805D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11854248 RMS(Int)= 0.24889915 Iteration 2 RMS(Cart)= 0.10624666 RMS(Int)= 0.14489131 Iteration 3 RMS(Cart)= 0.09315610 RMS(Int)= 0.05474551 Iteration 4 RMS(Cart)= 0.04707270 RMS(Int)= 0.01843651 Iteration 5 RMS(Cart)= 0.00228339 RMS(Int)= 0.01830476 Iteration 6 RMS(Cart)= 0.00001258 RMS(Int)= 0.01830476 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.01830476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09188 -0.00027 0.00000 0.00599 0.00599 2.09787 R2 2.09632 -0.00072 0.00000 -0.00290 -0.00290 2.09342 R3 2.90513 0.00035 0.00000 -0.01598 -0.03663 2.86850 R4 2.91012 0.00139 0.00000 -0.01541 -0.03069 2.87943 R5 2.08837 0.00012 0.00000 -0.00148 -0.00148 2.08689 R6 2.09558 -0.00017 0.00000 0.00284 0.00284 2.09842 R7 2.90077 0.00196 0.00000 0.00555 0.00617 2.90694 R8 2.04870 0.00037 0.00000 0.01179 0.01179 2.06049 R9 2.52776 -0.00019 0.00000 0.01000 0.02763 2.55539 R10 2.83480 0.00046 0.00000 -0.00038 0.01348 2.84827 R11 2.05365 -0.00034 0.00000 0.00723 0.00723 2.06088 R12 2.83200 0.00051 0.00000 -0.00525 0.00073 2.83272 R13 2.08915 0.00066 0.00000 0.01609 0.01609 2.10525 R14 2.10858 -0.00114 0.00000 -0.00878 -0.00878 2.09979 R15 2.09341 0.00073 0.00000 0.00262 0.00262 2.09603 R16 2.09188 -0.00033 0.00000 0.00014 0.00014 2.09202 A1 1.84311 0.00006 0.00000 -0.02200 -0.03549 1.80762 A2 1.91511 -0.00017 0.00000 -0.00926 0.00988 1.92499 A3 1.89622 0.00007 0.00000 0.02018 0.04253 1.93875 A4 1.88721 0.00018 0.00000 0.01397 0.04871 1.93592 A5 1.90359 -0.00011 0.00000 0.01786 0.04733 1.95092 A6 2.01122 -0.00002 0.00000 -0.02114 -0.10676 1.90446 A7 1.91565 -0.00016 0.00000 0.00238 0.03152 1.94717 A8 1.90386 0.00002 0.00000 0.01357 0.02414 1.92800 A9 1.97802 -0.00016 0.00000 -0.07122 -0.13409 1.84393 A10 1.85553 -0.00016 0.00000 -0.00547 -0.01663 1.83890 A11 1.91463 0.00037 0.00000 0.03422 0.05598 1.97061 A12 1.89195 0.00010 0.00000 0.03076 0.04522 1.93716 A13 2.14632 0.00015 0.00000 -0.00250 0.00664 2.15296 A14 2.03852 0.00004 0.00000 -0.00989 -0.00075 2.03778 A15 2.09825 -0.00018 0.00000 0.01258 -0.00580 2.09245 A16 2.14150 -0.00026 0.00000 -0.01535 -0.00304 2.13846 A17 2.11605 0.00057 0.00000 0.04610 0.02068 2.13672 A18 2.02525 -0.00032 0.00000 -0.03256 -0.02100 2.00425 A19 2.00402 -0.00025 0.00000 0.06048 -0.00622 1.99781 A20 1.90839 0.00022 0.00000 0.00162 0.02716 1.93554 A21 1.89739 0.00028 0.00000 -0.02332 -0.01079 1.88661 A22 1.93461 -0.00026 0.00000 -0.03332 -0.01910 1.91551 A23 1.87303 -0.00005 0.00000 -0.00852 0.01908 1.89211 A24 1.83839 0.00009 0.00000 -0.00237 -0.01070 1.82769 A25 1.91655 0.00003 0.00000 -0.05195 -0.07479 1.84176 A26 1.92093 0.00022 0.00000 0.04372 0.04867 1.96960 A27 1.91607 0.00019 0.00000 0.00524 0.01204 1.92811 A28 1.91364 -0.00023 0.00000 0.00531 0.00459 1.91823 A29 1.93702 0.00004 0.00000 0.00073 0.01630 1.95331 A30 1.85895 -0.00025 0.00000 -0.00038 -0.00401 1.85495 D1 0.45050 0.00012 0.00000 0.71829 0.72344 1.17394 D2 2.47701 -0.00016 0.00000 0.72079 0.73621 -3.06997 D3 -1.69673 -0.00013 0.00000 0.72254 0.72304 -0.97369 D4 -1.55162 0.00004 0.00000 0.74162 0.73324 -0.81838 D5 0.47489 -0.00024 0.00000 0.74411 0.74600 1.22089 D6 2.58434 -0.00021 0.00000 0.74586 0.73283 -2.96601 D7 2.59707 0.00005 0.00000 0.72219 0.71109 -2.97503 D8 -1.65961 -0.00022 0.00000 0.72469 0.72385 -0.93576 D9 0.44984 -0.00019 0.00000 0.72644 0.71068 1.16052 D10 2.42381 -0.00025 0.00000 -0.75188 -0.75321 1.67061 D11 -1.67245 -0.00061 0.00000 -0.74929 -0.76143 -2.43388 D12 0.32604 -0.00022 0.00000 -0.76383 -0.76570 -0.43967 D13 -1.85847 -0.00020 0.00000 -0.75766 -0.74456 -2.60303 D14 0.32845 -0.00056 0.00000 -0.75507 -0.75279 -0.42434 D15 2.32694 -0.00017 0.00000 -0.76961 -0.75706 1.56988 D16 0.26723 -0.00006 0.00000 -0.74043 -0.72253 -0.45530 D17 2.45415 -0.00042 0.00000 -0.73784 -0.73076 1.72339 D18 -1.83055 -0.00004 0.00000 -0.75238 -0.73503 -2.56558 D19 -0.92099 0.00004 0.00000 -0.31256 -0.28938 -1.21037 D20 1.18725 -0.00008 0.00000 -0.31137 -0.30260 0.88464 D21 -3.05517 -0.00015 0.00000 -0.28298 -0.26959 2.95842 D22 -3.06877 0.00009 0.00000 -0.29081 -0.27425 2.94016 D23 -0.96054 -0.00004 0.00000 -0.28962 -0.28748 -1.24802 D24 1.08023 -0.00010 0.00000 -0.26123 -0.25447 0.82576 D25 1.19517 0.00003 0.00000 -0.31997 -0.31528 0.87989 D26 -2.97978 -0.00010 0.00000 -0.31877 -0.32851 2.97490 D27 -0.93901 -0.00016 0.00000 -0.29038 -0.29550 -1.23451 D28 0.00544 -0.00001 0.00000 0.02184 0.02472 0.03016 D29 -3.10499 0.00006 0.00000 0.09505 0.09133 -3.01366 D30 -3.12157 -0.00001 0.00000 0.00642 0.01000 -3.11157 D31 0.05120 0.00006 0.00000 0.07963 0.07660 0.12780 D32 -2.43293 0.00001 0.00000 -0.12688 -0.13143 -2.56436 D33 1.73763 -0.00014 0.00000 -0.15144 -0.14729 1.59034 D34 -0.31124 0.00029 0.00000 -0.15469 -0.15519 -0.46644 D35 0.69495 0.00001 0.00000 -0.11234 -0.11759 0.57736 D36 -1.41768 -0.00014 0.00000 -0.13690 -0.13345 -1.55113 D37 2.81663 0.00029 0.00000 -0.14015 -0.14135 2.67528 D38 -0.55792 -0.00017 0.00000 0.34648 0.35620 -0.20172 D39 -2.73109 -0.00006 0.00000 0.32454 0.34013 -2.39096 D40 1.55327 0.00000 0.00000 0.34934 0.35225 1.90551 D41 2.61287 -0.00010 0.00000 0.41487 0.41783 3.03069 D42 0.43970 0.00001 0.00000 0.39293 0.40175 0.84145 D43 -1.55913 0.00006 0.00000 0.41772 0.41388 -1.14526 Item Value Threshold Converged? Maximum Force 0.001959 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 1.367532 0.001800 NO RMS Displacement 0.342995 0.001200 NO Predicted change in Energy=-1.484923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341867 1.212605 0.275444 2 1 0 0.294138 1.020597 1.367817 3 1 0 -0.096047 0.297112 -0.168742 4 6 0 1.783314 1.392646 -0.164976 5 1 0 2.357149 0.453937 -0.069590 6 1 0 1.829912 1.657720 -1.242304 7 6 0 1.641973 3.778727 0.242393 8 1 0 2.212500 4.706978 0.284073 9 6 0 0.365108 3.709912 -0.197466 10 1 0 -0.174954 4.581599 -0.568733 11 6 0 -0.453109 2.457893 -0.097417 12 6 0 2.344756 2.528872 0.706865 13 1 0 -1.017386 2.300207 -1.044957 14 1 0 -1.236510 2.611478 0.675485 15 1 0 2.160750 2.372273 1.789400 16 1 0 3.442707 2.603109 0.586243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110146 0.000000 3 H 1.107790 1.742610 0.000000 4 C 1.517944 2.169221 2.175365 0.000000 5 H 2.180823 2.577452 2.460203 1.104337 0.000000 6 H 2.171627 3.094715 2.590967 1.110438 1.761343 7 C 2.876864 3.269636 3.912977 2.424728 3.415119 8 H 3.963582 4.294650 4.998135 3.372038 4.270171 9 C 2.541795 3.112485 3.443936 2.716999 3.819156 10 H 3.511389 4.080565 4.303841 3.763941 4.868088 11 C 1.523730 2.184287 2.191245 2.478085 3.451690 12 C 2.435210 2.629978 3.421252 1.538289 2.215489 13 H 2.184926 3.029683 2.372553 3.072776 3.968317 14 H 2.146661 2.313679 2.714713 3.363222 4.257289 15 H 2.635380 2.342862 3.637822 2.218493 2.678513 16 H 3.412522 3.609527 4.290735 2.187038 2.495494 6 7 8 9 10 6 H 0.000000 7 C 2.595827 0.000000 8 H 3.431352 1.090362 0.000000 9 C 2.729254 1.352256 2.153806 0.000000 10 H 3.608636 2.145636 2.538294 1.090571 0.000000 11 C 2.676421 2.499889 3.508475 1.499013 2.193088 12 C 2.196186 1.507241 2.222699 2.476222 3.491386 13 H 2.925550 3.303859 4.241584 2.148674 2.478151 14 H 3.740390 3.136193 4.054627 2.129268 2.560538 15 H 3.132295 2.154176 2.778405 2.993533 3.987157 16 H 2.615044 2.177832 2.455806 3.363158 4.282040 11 12 13 14 15 11 C 0.000000 12 C 2.912037 0.000000 13 H 1.114049 3.798048 0.000000 14 H 1.111163 3.582357 1.762052 0.000000 15 H 3.224852 1.109173 4.259028 3.583211 0.000000 16 H 3.958013 1.107049 4.758676 4.680076 1.773213 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 -0.956888 1.016456 -0.232063 2 1 0 -0.860632 1.279179 -1.306370 3 1 0 -1.717423 1.729422 0.142726 4 6 0 0.369254 1.214953 0.479344 5 1 0 0.649004 2.282243 0.526147 6 1 0 0.296144 0.883385 1.536600 7 6 0 1.011956 -1.069994 -0.015896 8 1 0 1.827923 -1.791810 0.029563 9 6 0 -0.286181 -1.402952 0.164597 10 1 0 -0.603827 -2.420090 0.396706 11 6 0 -1.404197 -0.429876 -0.059462 12 6 0 1.387961 0.362395 -0.296359 13 1 0 -2.151484 -0.519403 0.761910 14 1 0 -1.954519 -0.732641 -0.976066 15 1 0 1.364952 0.551887 -1.388983 16 1 0 2.418434 0.591932 0.036801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7977812 4.5997777 2.6675400 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2385152810 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.008820 0.010785 -0.008695 Ang= -1.88 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) = 0.112964883695E-02 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006223038 -0.013897637 -0.001185960 2 1 -0.000177721 0.001627281 -0.000336963 3 1 -0.001096353 0.001991764 -0.001958468 4 6 0.010061736 -0.009015564 0.005133568 5 1 0.000819850 0.001590682 0.002280034 6 1 0.001718978 -0.000203027 0.001374312 7 6 -0.013277227 0.002750192 -0.001718562 8 1 -0.002230955 -0.003256632 -0.002278019 9 6 0.013793144 0.007308196 0.012598851 10 1 0.002509249 -0.001389231 -0.000004793 11 6 -0.013085959 0.003967480 -0.003596884 12 6 0.006849232 0.007038272 -0.009619301 13 1 0.002895589 -0.000250677 0.001085429 14 1 -0.001671147 0.002127806 -0.000069677 15 1 0.000440002 -0.001696462 -0.002095456 16 1 -0.001325379 0.001307556 0.000391888 ------------------------------------------------------------------- Cartesian Forces: Max 0.013897637 RMS 0.005594564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012829524 RMS 0.003148557 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 17 16 DE= 3.15D-03 DEPred=-1.48D-03 R=-2.12D+00 Trust test=-2.12D+00 RLast= 3.41D+00 DXMaxT set to 9.89D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56093. Iteration 1 RMS(Cart)= 0.11823296 RMS(Int)= 0.09412346 Iteration 2 RMS(Cart)= 0.08491899 RMS(Int)= 0.00902185 Iteration 3 RMS(Cart)= 0.00732833 RMS(Int)= 0.00456209 Iteration 4 RMS(Cart)= 0.00006578 RMS(Int)= 0.00456153 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00456153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09787 -0.00061 -0.00336 0.00000 -0.00336 2.09451 R2 2.09342 -0.00043 0.00163 0.00000 0.00163 2.09505 R3 2.86850 0.01213 0.02055 0.00000 0.02509 2.89359 R4 2.87943 0.01183 0.01722 0.00000 0.02082 2.90025 R5 2.08689 -0.00073 0.00083 0.00000 0.00083 2.08772 R6 2.09842 -0.00131 -0.00160 0.00000 -0.00160 2.09683 R7 2.90694 0.00180 -0.00346 0.00000 -0.00387 2.90307 R8 2.06049 -0.00403 -0.00661 0.00000 -0.00661 2.05387 R9 2.55539 -0.01283 -0.01550 0.00000 -0.01947 2.53592 R10 2.84827 0.00109 -0.00756 0.00000 -0.01048 2.83779 R11 2.06088 -0.00235 -0.00405 0.00000 -0.00405 2.05683 R12 2.83272 0.00718 -0.00041 0.00000 -0.00184 2.83089 R13 2.10525 -0.00235 -0.00903 0.00000 -0.00903 2.09622 R14 2.09979 0.00142 0.00493 0.00000 0.00493 2.10472 R15 2.09603 -0.00188 -0.00147 0.00000 -0.00147 2.09456 R16 2.09202 -0.00127 -0.00008 0.00000 -0.00008 2.09194 A1 1.80762 0.00079 0.01991 0.00000 0.02370 1.83132 A2 1.92499 0.00090 -0.00554 0.00000 -0.01131 1.91368 A3 1.93875 -0.00267 -0.02386 0.00000 -0.03040 1.90835 A4 1.93592 0.00100 -0.02732 0.00000 -0.03580 1.90013 A5 1.95092 0.00150 -0.02655 0.00000 -0.03360 1.91732 A6 1.90446 -0.00140 0.05988 0.00000 0.08216 1.98662 A7 1.94717 0.00214 -0.01768 0.00000 -0.02502 1.92215 A8 1.92800 -0.00175 -0.01354 0.00000 -0.01676 1.91124 A9 1.84393 0.00202 0.07522 0.00000 0.09169 1.93562 A10 1.83890 0.00071 0.00933 0.00000 0.01253 1.85143 A11 1.97061 0.00020 -0.03140 0.00000 -0.03643 1.93418 A12 1.93716 -0.00350 -0.02536 0.00000 -0.02993 1.90723 A13 2.15296 -0.00250 -0.00372 0.00000 -0.00610 2.14686 A14 2.03778 -0.00053 0.00042 0.00000 -0.00196 2.03581 A15 2.09245 0.00302 0.00326 0.00000 0.00804 2.10049 A16 2.13846 -0.00365 0.00171 0.00000 -0.00123 2.13722 A17 2.13672 0.00514 -0.01160 0.00000 -0.00552 2.13120 A18 2.00425 -0.00127 0.01178 0.00000 0.00898 2.01323 A19 1.99781 -0.00320 0.00349 0.00000 0.01979 2.01760 A20 1.93554 0.00106 -0.01523 0.00000 -0.02164 1.91390 A21 1.88661 0.00176 0.00605 0.00000 0.00314 1.88975 A22 1.91551 0.00094 0.01071 0.00000 0.00657 1.92208 A23 1.89211 -0.00011 -0.01070 0.00000 -0.01681 1.87530 A24 1.82769 -0.00020 0.00600 0.00000 0.00804 1.83573 A25 1.84176 0.00242 0.04195 0.00000 0.04771 1.88948 A26 1.96960 -0.00226 -0.02730 0.00000 -0.02829 1.94131 A27 1.92811 0.00056 -0.00675 0.00000 -0.00877 1.91934 A28 1.91823 -0.00176 -0.00257 0.00000 -0.00279 1.91544 A29 1.95331 0.00060 -0.00914 0.00000 -0.01271 1.94060 A30 1.85495 0.00038 0.00225 0.00000 0.00324 1.85818 D1 1.17394 0.00034 -0.40580 0.00000 -0.40683 0.76712 D2 -3.06997 0.00145 -0.41296 0.00000 -0.41659 2.79663 D3 -0.97369 -0.00249 -0.40557 0.00000 -0.40666 -1.38035 D4 -0.81838 -0.00172 -0.41129 0.00000 -0.40890 -1.22728 D5 1.22089 -0.00062 -0.41845 0.00000 -0.41866 0.80223 D6 -2.96601 -0.00456 -0.41107 0.00000 -0.40874 2.90844 D7 -2.97503 -0.00332 -0.39887 0.00000 -0.39738 2.91077 D8 -0.93576 -0.00222 -0.40603 0.00000 -0.40714 -1.34289 D9 1.16052 -0.00616 -0.39864 0.00000 -0.39722 0.76331 D10 1.67061 -0.00082 0.42250 0.00000 0.42360 2.09421 D11 -2.43388 -0.00118 0.42711 0.00000 0.42994 -2.00394 D12 -0.43967 0.00014 0.42951 0.00000 0.42984 -0.00983 D13 -2.60303 -0.00058 0.41765 0.00000 0.41497 -2.18806 D14 -0.42434 -0.00094 0.42226 0.00000 0.42131 -0.00303 D15 1.56988 0.00038 0.42466 0.00000 0.42121 1.99109 D16 -0.45530 0.00071 0.40529 0.00000 0.40294 -0.05237 D17 1.72339 0.00035 0.40990 0.00000 0.40928 2.13267 D18 -2.56558 0.00167 0.41230 0.00000 0.40917 -2.15641 D19 -1.21037 0.00572 0.16232 0.00000 0.15756 -1.05280 D20 0.88464 0.00386 0.16974 0.00000 0.16835 1.05299 D21 2.95842 0.00324 0.15122 0.00000 0.14865 3.10707 D22 2.94016 0.00159 0.15384 0.00000 0.14971 3.08987 D23 -1.24802 -0.00027 0.16125 0.00000 0.16050 -1.08752 D24 0.82576 -0.00090 0.14274 0.00000 0.14080 0.96656 D25 0.87989 0.00294 0.17685 0.00000 0.17588 1.05577 D26 2.97490 0.00108 0.18427 0.00000 0.18666 -3.12162 D27 -1.23451 0.00045 0.16576 0.00000 0.16696 -1.06755 D28 0.03016 0.00107 -0.01387 0.00000 -0.01458 0.01558 D29 -3.01366 -0.00174 -0.05123 0.00000 -0.05023 -3.06389 D30 -3.11157 0.00230 -0.00561 0.00000 -0.00689 -3.11846 D31 0.12780 -0.00051 -0.04297 0.00000 -0.04255 0.08525 D32 -2.56436 -0.00066 0.07372 0.00000 0.07491 -2.48944 D33 1.59034 0.00158 0.08262 0.00000 0.08160 1.67194 D34 -0.46644 0.00187 0.08705 0.00000 0.08717 -0.37927 D35 0.57736 -0.00181 0.06596 0.00000 0.06771 0.64507 D36 -1.55113 0.00042 0.07486 0.00000 0.07439 -1.47674 D37 2.67528 0.00072 0.07929 0.00000 0.07996 2.75524 D38 -0.20172 0.00284 -0.19980 0.00000 -0.20292 -0.40464 D39 -2.39096 0.00310 -0.19079 0.00000 -0.19450 -2.58546 D40 1.90551 0.00290 -0.19759 0.00000 -0.19829 1.70722 D41 3.03069 0.00039 -0.23437 0.00000 -0.23574 2.79495 D42 0.84145 0.00064 -0.22536 0.00000 -0.22732 0.61413 D43 -1.14526 0.00045 -0.23216 0.00000 -0.23111 -1.37637 Item Value Threshold Converged? Maximum Force 0.012830 0.000450 NO RMS Force 0.003149 0.000300 NO Maximum Displacement 0.837107 0.001800 NO RMS Displacement 0.196757 0.001200 NO Predicted change in Energy=-3.670589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318829 1.181150 0.129546 2 1 0 0.119250 0.717811 1.116443 3 1 0 -0.055469 0.446622 -0.611720 4 6 0 1.828163 1.353331 -0.062555 5 1 0 2.359401 0.440937 0.262794 6 1 0 2.053106 1.471261 -1.142690 7 6 0 1.635304 3.797185 0.163518 8 1 0 2.223631 4.707475 0.082805 9 6 0 0.344722 3.726510 -0.197371 10 1 0 -0.193987 4.577780 -0.609441 11 6 0 -0.474269 2.489892 0.012765 12 6 0 2.340749 2.584741 0.699625 13 1 0 -1.234919 2.395009 -0.789041 14 1 0 -1.056393 2.630480 0.951835 15 1 0 2.150478 2.491261 1.787558 16 1 0 3.437572 2.674220 0.579462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108368 0.000000 3 H 1.108651 1.758015 0.000000 4 C 1.531221 2.171245 2.161429 0.000000 5 H 2.174765 2.413225 2.568347 1.104775 0.000000 6 H 2.170361 3.067762 2.403727 1.109594 1.769398 7 C 2.928806 3.562167 3.832230 2.461855 3.434905 8 H 4.008170 4.627553 4.881755 3.380504 4.272490 9 C 2.566399 3.290777 3.330091 2.801919 3.881452 10 H 3.513713 4.239830 4.133481 3.845159 4.939034 11 C 1.534747 2.170401 2.177229 2.568781 3.505769 12 C 2.526503 2.931590 3.468867 1.536240 2.187936 13 H 2.175176 2.877088 2.284460 3.315923 4.224203 14 H 2.160544 2.251118 2.866319 3.313723 4.115400 15 H 2.796486 2.778743 3.847504 2.195835 2.563666 16 H 3.486867 3.889363 4.310736 2.178791 2.500057 6 7 8 9 10 6 H 0.000000 7 C 2.700122 0.000000 8 H 3.464679 1.086863 0.000000 9 C 2.983010 1.341953 2.138011 0.000000 10 H 3.870948 2.133799 2.518115 1.088425 0.000000 11 C 2.959782 2.486371 3.493028 1.498041 2.196583 12 C 2.171797 1.501694 2.213636 2.468271 3.480050 13 H 3.433582 3.333413 4.250786 2.149007 2.424930 14 H 3.924258 3.037742 3.978402 2.117801 2.640702 15 H 3.104229 2.146706 2.796987 2.954071 3.949137 16 H 2.515882 2.163846 2.419595 3.358050 4.269104 11 12 13 14 15 11 C 0.000000 12 C 2.899154 0.000000 13 H 1.109272 3.877824 0.000000 14 H 1.113771 3.406798 1.765776 0.000000 15 H 3.168468 1.108395 4.255472 3.316902 0.000000 16 H 3.956971 1.107008 4.876774 4.509578 1.774706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039286 1.007923 -0.083839 2 1 0 -1.215523 1.464084 -1.078494 3 1 0 -1.740214 1.530201 0.598093 4 6 0 0.395818 1.294254 0.366859 5 1 0 0.655070 2.348706 0.163272 6 1 0 0.471405 1.165978 1.466418 7 6 0 1.026319 -1.064164 0.048956 8 1 0 1.852099 -1.752414 0.209172 9 6 0 -0.260199 -1.423260 0.178414 10 1 0 -0.559632 -2.428947 0.467557 11 6 0 -1.384469 -0.486386 -0.141603 12 6 0 1.386897 0.345140 -0.323777 13 1 0 -2.253467 -0.694332 0.515729 14 1 0 -1.734514 -0.724403 -1.171798 15 1 0 1.352721 0.461532 -1.425514 16 1 0 2.421575 0.588550 -0.014486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6945490 4.5665182 2.5820720 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5844190005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.002244 0.002889 -0.019071 Ang= -2.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.006155 -0.008251 -0.010533 Ang= 1.69 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) = -0.247680845030E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9999 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 -0.000163451 -0.005904638 -0.000365073 2 1 0.000729801 0.000909511 0.000112741 3 1 -0.000295315 0.000857398 -0.000011742 4 6 0.001727205 -0.002195165 0.000869003 5 1 0.000143619 0.000370900 0.000521797 6 1 0.000278315 0.000076749 0.000708867 7 6 -0.004850693 0.001715196 -0.000288786 8 1 -0.000733148 -0.001105695 -0.000834159 9 6 0.005619075 0.002396080 0.004308794 10 1 0.000890524 -0.000630284 -0.000065764 11 6 -0.005480907 0.001295015 -0.000788995 12 6 0.002217180 0.001582685 -0.003443381 13 1 0.001098045 0.000374180 -0.000403333 14 1 -0.000619244 0.000735915 -0.000464890 15 1 -0.000018785 -0.000809934 -0.000475934 16 1 -0.000542220 0.000332089 0.000620855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904638 RMS 0.001983362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005005587 RMS 0.001025781 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 18 ITU= 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00647 0.00824 0.01624 0.01785 Eigenvalues --- 0.02881 0.03315 0.03870 0.04873 0.05053 Eigenvalues --- 0.05518 0.05721 0.06319 0.07417 0.08390 Eigenvalues --- 0.08891 0.09256 0.10075 0.11410 0.12080 Eigenvalues --- 0.12605 0.15992 0.16374 0.18880 0.19546 Eigenvalues --- 0.21848 0.28010 0.29759 0.30144 0.32272 Eigenvalues --- 0.32488 0.32590 0.32878 0.32922 0.33108 Eigenvalues --- 0.33334 0.34239 0.35584 0.35912 0.43097 Eigenvalues --- 0.44328 0.74576 RFO step: Lambda=-4.32424718D-04 EMin= 1.32546322D-04 Quartic linear search produced a step of -0.01322. Iteration 1 RMS(Cart)= 0.03682461 RMS(Int)= 0.00083001 Iteration 2 RMS(Cart)= 0.00097915 RMS(Int)= 0.00013605 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00013605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09451 -0.00041 -0.00003 0.00114 0.00111 2.09562 R2 2.09505 -0.00046 0.00002 -0.00115 -0.00113 2.09392 R3 2.89359 0.00251 0.00015 0.00269 0.00283 2.89642 R4 2.90025 0.00501 0.00013 0.00068 0.00068 2.90093 R5 2.08772 -0.00008 0.00001 -0.00152 -0.00151 2.08621 R6 2.09683 -0.00063 -0.00002 -0.00071 -0.00072 2.09610 R7 2.90307 0.00064 -0.00003 0.00348 0.00353 2.90660 R8 2.05387 -0.00126 -0.00007 0.00126 0.00119 2.05506 R9 2.53592 -0.00490 -0.00011 -0.00028 -0.00036 2.53557 R10 2.83779 0.00057 -0.00004 -0.00098 -0.00090 2.83689 R11 2.05683 -0.00091 -0.00004 0.00015 0.00011 2.05693 R12 2.83089 0.00237 0.00001 -0.00048 -0.00056 2.83033 R13 2.09622 -0.00049 -0.00009 0.00517 0.00508 2.10130 R14 2.10472 0.00002 0.00005 -0.00480 -0.00475 2.09998 R15 2.09456 -0.00040 -0.00002 0.00271 0.00269 2.09726 R16 2.09194 -0.00058 0.00000 -0.00296 -0.00296 2.08898 A1 1.83132 0.00027 0.00016 -0.00088 -0.00081 1.83051 A2 1.91368 0.00042 0.00002 -0.00517 -0.00498 1.90870 A3 1.90835 -0.00021 -0.00016 0.00264 0.00263 1.91098 A4 1.90013 0.00022 -0.00017 0.00518 0.00519 1.90532 A5 1.91732 0.00036 -0.00018 0.00091 0.00091 1.91824 A6 1.98662 -0.00096 0.00033 -0.00256 -0.00281 1.98381 A7 1.92215 0.00048 -0.00009 0.00044 0.00045 1.92261 A8 1.91124 -0.00018 -0.00010 0.00141 0.00137 1.91260 A9 1.93562 0.00026 0.00056 -0.00736 -0.00704 1.92858 A10 1.85143 0.00015 0.00005 -0.00155 -0.00153 1.84990 A11 1.93418 0.00003 -0.00026 0.00183 0.00165 1.93583 A12 1.90723 -0.00075 -0.00020 0.00561 0.00547 1.91270 A13 2.14686 -0.00068 -0.00001 -0.00118 -0.00108 2.14577 A14 2.03581 0.00004 0.00004 -0.00309 -0.00296 2.03286 A15 2.10049 0.00064 -0.00003 0.00430 0.00406 2.10455 A16 2.13722 -0.00124 0.00006 -0.00306 -0.00280 2.13443 A17 2.13120 0.00177 -0.00020 0.00905 0.00842 2.13962 A18 2.01323 -0.00049 0.00016 -0.00569 -0.00533 2.00791 A19 2.01760 -0.00114 -0.00018 0.00076 -0.00012 2.01748 A20 1.91390 0.00060 -0.00007 -0.00175 -0.00166 1.91224 A21 1.88975 0.00087 0.00010 0.00413 0.00440 1.89415 A22 1.92208 0.00031 0.00017 -0.01111 -0.01075 1.91133 A23 1.87530 -0.00046 -0.00003 0.00590 0.00607 1.88137 A24 1.83573 -0.00012 0.00004 0.00282 0.00279 1.83852 A25 1.88948 0.00091 0.00036 0.00191 0.00224 1.89172 A26 1.94131 -0.00097 -0.00027 -0.00034 -0.00064 1.94067 A27 1.91934 0.00026 -0.00004 0.00427 0.00426 1.92360 A28 1.91544 -0.00024 -0.00002 -0.00566 -0.00571 1.90973 A29 1.94060 -0.00002 -0.00005 0.00209 0.00206 1.94266 A30 1.85818 0.00003 0.00001 -0.00233 -0.00232 1.85586 D1 0.76712 0.00006 -0.00418 0.05367 0.04952 0.81663 D2 2.79663 0.00041 -0.00422 0.05288 0.04872 2.84535 D3 -1.38035 -0.00048 -0.00418 0.05609 0.05192 -1.32843 D4 -1.22728 -0.00060 -0.00429 0.05467 0.05033 -1.17695 D5 0.80223 -0.00026 -0.00433 0.05387 0.04953 0.85176 D6 2.90844 -0.00115 -0.00428 0.05708 0.05273 2.96117 D7 2.91077 -0.00057 -0.00415 0.05139 0.04722 2.95799 D8 -1.34289 -0.00022 -0.00419 0.05059 0.04642 -1.29648 D9 0.76331 -0.00112 -0.00414 0.05380 0.04962 0.81292 D10 2.09421 -0.00098 0.00436 -0.09102 -0.08670 2.00750 D11 -2.00394 -0.00094 0.00438 -0.10693 -0.10265 -2.10660 D12 -0.00983 -0.00029 0.00444 -0.10227 -0.09783 -0.10766 D13 -2.18806 -0.00058 0.00436 -0.09010 -0.08569 -2.27375 D14 -0.00303 -0.00053 0.00438 -0.10601 -0.10164 -0.10467 D15 1.99109 0.00011 0.00444 -0.10135 -0.09682 1.89427 D16 -0.05237 -0.00070 0.00422 -0.08448 -0.08023 -0.13260 D17 2.13267 -0.00065 0.00425 -0.10039 -0.09618 2.03648 D18 -2.15641 -0.00001 0.00431 -0.09573 -0.09136 -2.24777 D19 -1.05280 0.00117 0.00174 -0.00120 0.00064 -1.05216 D20 1.05299 0.00086 0.00177 -0.00717 -0.00536 1.04763 D21 3.10707 0.00047 0.00160 -0.00758 -0.00594 3.10113 D22 3.08987 0.00036 0.00165 0.00209 0.00381 3.09368 D23 -1.08752 0.00005 0.00168 -0.00388 -0.00220 -1.08972 D24 0.96656 -0.00034 0.00150 -0.00429 -0.00278 0.96378 D25 1.05577 0.00062 0.00184 -0.00046 0.00141 1.05718 D26 -3.12162 0.00031 0.00187 -0.00643 -0.00459 -3.12621 D27 -1.06755 -0.00009 0.00170 -0.00683 -0.00517 -1.07272 D28 0.01558 0.00034 -0.00013 -0.00415 -0.00431 0.01128 D29 -3.06389 -0.00040 -0.00054 -0.00991 -0.01053 -3.07442 D30 -3.11846 0.00093 -0.00004 -0.00859 -0.00867 -3.12713 D31 0.08525 0.00019 -0.00045 -0.01436 -0.01490 0.07036 D32 -2.48944 -0.00005 0.00075 -0.02130 -0.02062 -2.51007 D33 1.67194 0.00072 0.00087 -0.01863 -0.01777 1.65417 D34 -0.37927 0.00085 0.00090 -0.01348 -0.01260 -0.39187 D35 0.64507 -0.00060 0.00066 -0.01712 -0.01652 0.62854 D36 -1.47674 0.00017 0.00078 -0.01445 -0.01367 -1.49041 D37 2.75524 0.00029 0.00081 -0.00931 -0.00850 2.74674 D38 -0.40464 0.00086 -0.00203 0.06821 0.06621 -0.33843 D39 -2.58546 0.00067 -0.00192 0.07934 0.07747 -2.50799 D40 1.70722 0.00090 -0.00203 0.07845 0.07639 1.78361 D41 2.79495 0.00020 -0.00241 0.06279 0.06036 2.85532 D42 0.61413 0.00001 -0.00231 0.07391 0.07162 0.68576 D43 -1.37637 0.00024 -0.00242 0.07302 0.07054 -1.30583 Item Value Threshold Converged? Maximum Force 0.005006 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.134400 0.001800 NO RMS Displacement 0.036796 0.001200 NO Predicted change in Energy=-2.448913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318750 1.184150 0.152116 2 1 0 0.142913 0.764906 1.163596 3 1 0 -0.070453 0.416465 -0.545712 4 6 0 1.825471 1.351746 -0.073568 5 1 0 2.360573 0.437104 0.236038 6 1 0 2.027939 1.472130 -1.157478 7 6 0 1.634959 3.796475 0.177767 8 1 0 2.219017 4.711577 0.113679 9 6 0 0.342855 3.729135 -0.177565 10 1 0 -0.199695 4.590116 -0.563756 11 6 0 -0.476901 2.487211 -0.007662 12 6 0 2.350967 2.579963 0.688739 13 1 0 -1.184111 2.389503 -0.860163 14 1 0 -1.116550 2.622792 0.890872 15 1 0 2.175867 2.479949 1.780086 16 1 0 3.444570 2.672442 0.556546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108953 0.000000 3 H 1.108053 1.757461 0.000000 4 C 1.532720 2.169321 2.166148 0.000000 5 H 2.175813 2.426073 2.553712 1.103974 0.000000 6 H 2.172394 3.072600 2.427331 1.109210 1.767431 7 C 2.925288 3.519726 3.854390 2.464988 3.437337 8 H 4.006898 4.581347 4.911665 3.387979 4.278566 9 C 2.566363 3.259654 3.358591 2.803738 3.883262 10 H 3.518787 4.211099 4.175690 3.850795 4.943900 11 C 1.535108 2.173097 2.177770 2.567984 3.509072 12 C 2.523126 2.897485 3.473884 1.538108 2.190177 13 H 2.176275 2.914774 2.287354 3.279215 4.192648 14 H 2.162300 2.261055 2.833014 3.346818 4.158897 15 H 2.788954 2.730262 3.835786 2.198102 2.567375 16 H 3.485589 3.861106 4.319698 2.182376 2.504897 6 7 8 9 10 6 H 0.000000 7 C 2.709224 0.000000 8 H 3.485164 1.087493 0.000000 9 C 2.982249 1.341764 2.137756 0.000000 10 H 3.877718 2.132059 2.514724 1.088481 0.000000 11 C 2.937123 2.491689 3.497213 1.497746 2.192782 12 C 2.177191 1.501220 2.211760 2.470545 3.480709 13 H 3.353689 3.317232 4.233400 2.142937 2.428916 14 H 3.925248 3.075200 4.011615 2.120239 2.612839 15 H 3.109159 2.143186 2.785486 2.958512 3.948378 16 H 2.526949 2.163704 2.419955 3.357999 4.267695 11 12 13 14 15 11 C 0.000000 12 C 2.913832 0.000000 13 H 1.111958 3.864214 0.000000 14 H 1.111259 3.473668 1.767799 0.000000 15 H 3.198948 1.109820 4.274172 3.413373 0.000000 16 H 3.966180 1.105439 4.848898 4.573627 1.773052 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 -0.999580 1.041124 -0.109167 2 1 0 -1.120643 1.465097 -1.126696 3 1 0 -1.698585 1.620892 0.525690 4 6 0 0.435257 1.280592 0.373666 5 1 0 0.731492 2.326693 0.182150 6 1 0 0.484881 1.145405 1.473488 7 6 0 0.990117 -1.097997 0.041084 8 1 0 1.791478 -1.818489 0.187211 9 6 0 -0.307723 -1.414895 0.165646 10 1 0 -0.638659 -2.416958 0.432372 11 6 0 -1.407444 -0.438777 -0.119046 12 6 0 1.404280 0.301472 -0.310509 13 1 0 -2.241849 -0.599831 0.598087 14 1 0 -1.827619 -0.682573 -1.118502 15 1 0 1.387508 0.425205 -1.413282 16 1 0 2.442558 0.505447 0.009442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6947706 4.5611579 2.5760256 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5444861798 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000882 0.000581 0.017083 Ang= 1.96 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) = -0.288808684493E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9999 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 0.000523840 -0.005460974 0.000659669 2 1 0.000518912 0.001127921 -0.000100375 3 1 -0.000120623 0.000898238 -0.000218483 4 6 0.000895432 -0.001244849 0.001301250 5 1 0.000302379 0.000231863 0.000759199 6 1 0.000307727 0.000461544 0.000855558 7 6 -0.004732847 0.001770899 -0.000307341 8 1 -0.000946553 -0.001145167 -0.000797683 9 6 0.005852368 0.002630782 0.004528577 10 1 0.000858033 -0.000363607 -0.000224855 11 6 -0.004995663 0.000566133 -0.003097321 12 6 0.000998884 0.000556321 -0.003302730 13 1 0.001382718 0.000184271 0.000579665 14 1 -0.000951496 0.000664134 0.000141151 15 1 0.000137913 -0.001075397 -0.000954380 16 1 -0.000031024 0.000197888 0.000178097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005852368 RMS 0.001951084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098793 RMS 0.001000964 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -4.11D-04 DEPred=-2.45D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 1.6633D+00 1.0959D+00 Trust test= 1.68D+00 RLast= 3.65D-01 DXMaxT set to 1.10D+00 ITU= 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00223 0.00879 0.01550 0.01664 Eigenvalues --- 0.03021 0.03393 0.04018 0.04867 0.05044 Eigenvalues --- 0.05235 0.05546 0.05809 0.07400 0.08237 Eigenvalues --- 0.08766 0.09143 0.10182 0.11203 0.12112 Eigenvalues --- 0.12704 0.16000 0.16387 0.18704 0.19547 Eigenvalues --- 0.21236 0.28153 0.29955 0.30914 0.32279 Eigenvalues --- 0.32444 0.32751 0.32914 0.32944 0.33080 Eigenvalues --- 0.33550 0.35511 0.35838 0.37900 0.38932 Eigenvalues --- 0.49254 0.64709 RFO step: Lambda=-1.21500294D-03 EMin= 5.61937900D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09216202 RMS(Int)= 0.00629474 Iteration 2 RMS(Cart)= 0.00671663 RMS(Int)= 0.00157303 Iteration 3 RMS(Cart)= 0.00004623 RMS(Int)= 0.00157236 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09562 -0.00060 0.00221 -0.00149 0.00072 2.09633 R2 2.09392 -0.00044 -0.00226 -0.00207 -0.00433 2.08959 R3 2.89642 0.00145 0.00566 0.01127 0.01736 2.91378 R4 2.90093 0.00433 0.00137 0.01269 0.01336 2.91429 R5 2.08621 0.00017 -0.00303 -0.00053 -0.00355 2.08266 R6 2.09610 -0.00073 -0.00145 -0.00332 -0.00477 2.09134 R7 2.90660 -0.00095 0.00706 -0.00071 0.00661 2.91321 R8 2.05506 -0.00142 0.00238 -0.00239 -0.00001 2.05505 R9 2.53557 -0.00510 -0.00071 -0.01268 -0.01340 2.52216 R10 2.83689 0.00066 -0.00179 -0.00642 -0.00741 2.82949 R11 2.05693 -0.00064 0.00021 -0.00050 -0.00029 2.05664 R12 2.83033 0.00272 -0.00112 0.00355 0.00165 2.83198 R13 2.10130 -0.00134 0.01015 -0.00167 0.00848 2.10977 R14 2.09998 0.00074 -0.00949 0.00052 -0.00897 2.09101 R15 2.09726 -0.00086 0.00539 0.00119 0.00657 2.10383 R16 2.08898 -0.00004 -0.00593 -0.00136 -0.00729 2.08169 A1 1.83051 0.00034 -0.00161 0.01555 0.01319 1.84370 A2 1.90870 0.00051 -0.00996 -0.00758 -0.01609 1.89262 A3 1.91098 -0.00029 0.00526 -0.00939 -0.00292 1.90806 A4 1.90532 0.00014 0.01038 -0.00788 0.00423 1.90955 A5 1.91824 0.00029 0.00183 -0.01633 -0.01269 1.90555 A6 1.98381 -0.00088 -0.00562 0.02486 0.01424 1.99805 A7 1.92261 0.00046 0.00091 -0.00672 -0.00452 1.91808 A8 1.91260 -0.00017 0.00273 -0.00826 -0.00419 1.90841 A9 1.92858 0.00051 -0.01409 0.03326 0.01489 1.94347 A10 1.84990 0.00032 -0.00307 0.00747 0.00369 1.85359 A11 1.93583 -0.00022 0.00331 -0.01665 -0.01169 1.92414 A12 1.91270 -0.00092 0.01093 -0.01057 0.00127 1.91397 A13 2.14577 -0.00076 -0.00217 -0.00927 -0.00969 2.13608 A14 2.03286 0.00023 -0.00591 -0.00675 -0.01092 2.02194 A15 2.10455 0.00053 0.00812 0.01601 0.02061 2.12516 A16 2.13443 -0.00116 -0.00559 -0.00878 -0.01230 2.12213 A17 2.13962 0.00140 0.01684 0.01428 0.02552 2.16514 A18 2.00791 -0.00020 -0.01065 -0.00341 -0.01200 1.99591 A19 2.01748 -0.00114 -0.00023 0.00222 -0.00497 2.01251 A20 1.91224 0.00056 -0.00332 -0.00844 -0.01054 1.90170 A21 1.89415 0.00062 0.00879 0.00772 0.01841 1.91256 A22 1.91133 0.00050 -0.02150 -0.00806 -0.02786 1.88348 A23 1.88137 -0.00030 0.01214 0.00168 0.01590 1.89727 A24 1.83852 -0.00018 0.00559 0.00572 0.01072 1.84924 A25 1.89172 0.00107 0.00448 0.03749 0.03946 1.93118 A26 1.94067 -0.00128 -0.00128 -0.02164 -0.02313 1.91754 A27 1.92360 0.00008 0.00851 -0.00100 0.00882 1.93242 A28 1.90973 -0.00002 -0.01142 -0.00861 -0.01895 1.89078 A29 1.94266 -0.00008 0.00412 -0.00594 -0.00189 1.94077 A30 1.85586 0.00018 -0.00464 -0.00191 -0.00694 1.84892 D1 0.81663 0.00009 0.09904 -0.10306 -0.00397 0.81267 D2 2.84535 0.00063 0.09744 -0.10272 -0.00454 2.84081 D3 -1.32843 -0.00030 0.10383 -0.10000 0.00386 -1.32457 D4 -1.17695 -0.00067 0.10066 -0.11320 -0.01320 -1.19015 D5 0.85176 -0.00013 0.09906 -0.11285 -0.01377 0.83800 D6 2.96117 -0.00106 0.10546 -0.11014 -0.00537 2.95580 D7 2.95799 -0.00053 0.09443 -0.10352 -0.00994 2.94805 D8 -1.29648 0.00001 0.09284 -0.10318 -0.01051 -1.30699 D9 0.81292 -0.00091 0.09923 -0.10046 -0.00211 0.81081 D10 2.00750 -0.00091 -0.17341 0.01148 -0.16211 1.84539 D11 -2.10660 -0.00064 -0.20530 -0.00461 -0.21092 -2.31752 D12 -0.10766 -0.00021 -0.19566 0.00189 -0.19383 -0.30149 D13 -2.27375 -0.00050 -0.17138 0.01579 -0.15497 -2.42872 D14 -0.10467 -0.00023 -0.20328 -0.00030 -0.20378 -0.30845 D15 1.89427 0.00019 -0.19364 0.00620 -0.18668 1.70759 D16 -0.13260 -0.00073 -0.16046 0.01091 -0.14898 -0.28158 D17 2.03648 -0.00046 -0.19236 -0.00518 -0.19779 1.83870 D18 -2.24777 -0.00004 -0.18272 0.00132 -0.18069 -2.42845 D19 -1.05216 0.00107 0.00128 0.11672 0.11859 -0.93358 D20 1.04763 0.00095 -0.01072 0.11698 0.10580 1.15343 D21 3.10113 0.00043 -0.01189 0.10058 0.08852 -3.09354 D22 3.09368 0.00028 0.00761 0.11370 0.12219 -3.06732 D23 -1.08972 0.00017 -0.00439 0.11397 0.10940 -0.98031 D24 0.96378 -0.00035 -0.00556 0.09757 0.09212 1.05590 D25 1.05718 0.00058 0.00282 0.12081 0.12380 1.18098 D26 -3.12621 0.00046 -0.00918 0.12108 0.11102 -3.01520 D27 -1.07272 -0.00006 -0.01034 0.10468 0.09373 -0.97899 D28 0.01128 0.00036 -0.00861 -0.00444 -0.01404 -0.00276 D29 -3.07442 -0.00052 -0.02106 -0.05182 -0.07467 3.13410 D30 -3.12713 0.00104 -0.01735 -0.00088 -0.01905 3.13700 D31 0.07036 0.00017 -0.02979 -0.04826 -0.07968 -0.00932 D32 -2.51007 -0.00015 -0.04125 -0.03422 -0.07740 -2.58747 D33 1.65417 0.00077 -0.03554 -0.02570 -0.06148 1.59268 D34 -0.39187 0.00061 -0.02520 -0.01447 -0.04044 -0.43231 D35 0.62854 -0.00079 -0.03305 -0.03757 -0.07270 0.55584 D36 -1.49041 0.00012 -0.02734 -0.02904 -0.05678 -1.54719 D37 2.74674 -0.00004 -0.01700 -0.01781 -0.03575 2.71100 D38 -0.33843 0.00111 0.13243 0.06703 0.19952 -0.13890 D39 -2.50799 0.00082 0.15495 0.08331 0.23899 -2.26899 D40 1.78361 0.00093 0.15278 0.07980 0.23247 2.01608 D41 2.85532 0.00033 0.12073 0.02304 0.14295 2.99827 D42 0.68576 0.00003 0.14325 0.03932 0.18242 0.86818 D43 -1.30583 0.00014 0.14109 0.03580 0.17589 -1.12994 Item Value Threshold Converged? Maximum Force 0.005099 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.334899 0.001800 NO RMS Displacement 0.093668 0.001200 NO Predicted change in Energy=-1.392605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307155 1.188370 0.177520 2 1 0 0.143517 0.832787 1.215498 3 1 0 -0.096385 0.393622 -0.476881 4 6 0 1.824908 1.324412 -0.057819 5 1 0 2.343851 0.425016 0.311498 6 1 0 2.024479 1.371393 -1.145349 7 6 0 1.621279 3.800915 0.210193 8 1 0 2.188507 4.727748 0.167048 9 6 0 0.321439 3.743724 -0.087288 10 1 0 -0.234447 4.630232 -0.386535 11 6 0 -0.493599 2.486690 -0.049346 12 6 0 2.388492 2.584850 0.627902 13 1 0 -1.047400 2.407170 -1.015488 14 1 0 -1.265969 2.588141 0.736481 15 1 0 2.307484 2.482327 1.733506 16 1 0 3.462859 2.698268 0.412592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109331 0.000000 3 H 1.105762 1.764814 0.000000 4 C 1.541904 2.165666 2.175627 0.000000 5 H 2.179173 2.413497 2.564621 1.102094 0.000000 6 H 2.175473 3.066222 2.429187 1.106687 1.766361 7 C 2.924616 3.464708 3.877123 2.499272 3.453848 8 H 4.008340 4.522384 4.941662 3.430082 4.307958 9 C 2.569078 3.194130 3.398462 2.848571 3.906790 10 H 3.529575 4.138835 4.239821 3.908637 4.981839 11 C 1.542177 2.177417 2.172901 2.593538 3.525881 12 C 2.546559 2.907733 3.492368 1.541604 2.183343 13 H 2.177971 2.978970 2.291048 3.215533 4.146132 14 H 2.178649 2.301602 2.766963 3.432411 4.229719 15 H 2.845476 2.769850 3.876479 2.186891 2.501192 16 H 3.506211 3.891363 4.332525 2.188983 2.535759 6 7 8 9 10 6 H 0.000000 7 C 2.811163 0.000000 8 H 3.607548 1.087488 0.000000 9 C 3.106090 1.334672 2.125778 0.000000 10 H 4.037150 2.118389 2.487302 1.088326 0.000000 11 C 2.964090 2.503448 3.501836 1.498619 2.185321 12 C 2.179312 1.497301 2.200998 2.475317 3.477424 13 H 3.244402 3.250641 4.153862 2.126418 2.449179 14 H 3.981056 3.175531 4.103118 2.129279 2.548596 15 H 3.098721 2.128387 2.740413 2.975028 3.945819 16 H 2.501342 2.155971 2.408953 3.348340 4.247489 11 12 13 14 15 11 C 0.000000 12 C 2.962220 0.000000 13 H 1.116445 3.812828 0.000000 14 H 1.106513 3.656075 1.774801 0.000000 15 H 3.320338 1.113299 4.337956 3.711444 0.000000 16 H 3.988949 1.101583 4.739893 4.741185 1.768145 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 -0.863242 1.153562 -0.146017 2 1 0 -0.909890 1.509071 -1.195804 3 1 0 -1.488684 1.856557 0.434784 4 6 0 0.598052 1.248888 0.336686 5 1 0 1.021109 2.228407 0.060686 6 1 0 0.622742 1.202254 1.442115 7 6 0 0.835660 -1.220340 0.032029 8 1 0 1.527838 -2.048351 0.165882 9 6 0 -0.487697 -1.374928 0.110630 10 1 0 -0.937362 -2.345457 0.311452 11 6 0 -1.474355 -0.259638 -0.058179 12 6 0 1.458217 0.111917 -0.249791 13 1 0 -2.183608 -0.295228 0.803298 14 1 0 -2.082489 -0.457483 -0.961175 15 1 0 1.543135 0.232381 -1.353291 16 1 0 2.487395 0.161089 0.139902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6633887 4.5316073 2.5248653 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2057838091 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997928 0.006069 -0.000456 0.064053 Ang= 7.38 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) = -0.396552534974E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002700889 0.000239198 0.003514173 2 1 -0.000192270 0.001151823 -0.000661349 3 1 0.000441057 -0.000030650 -0.000087644 4 6 -0.003852121 0.003828954 -0.000048704 5 1 0.000354266 -0.000704900 0.000633665 6 1 0.000262889 0.000979437 0.000132884 7 6 0.001856064 0.000878664 -0.000085197 8 1 -0.000433012 0.000025540 0.000282033 9 6 -0.001653500 0.000794492 0.000129090 10 1 -0.000315092 0.000668343 -0.000024845 11 6 0.001750286 -0.001860400 -0.006112882 12 6 -0.002886659 -0.003915261 0.001206538 13 1 0.000812562 -0.000228822 0.002477323 14 1 -0.000919675 -0.000515826 0.000870059 15 1 0.000541244 -0.000759511 -0.000985384 16 1 0.001533071 -0.000551083 -0.001239761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112882 RMS 0.001740799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238401 RMS 0.000915318 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -1.08D-03 DEPred=-1.39D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 1.8431D+00 2.4841D+00 Trust test= 7.74D-01 RLast= 8.28D-01 DXMaxT set to 1.84D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00379 0.00911 0.01547 0.01673 Eigenvalues --- 0.03016 0.03333 0.04379 0.04793 0.04997 Eigenvalues --- 0.05067 0.05533 0.05797 0.07499 0.08405 Eigenvalues --- 0.08854 0.09351 0.10293 0.11284 0.12064 Eigenvalues --- 0.12796 0.16019 0.16382 0.19022 0.19584 Eigenvalues --- 0.21184 0.28255 0.30079 0.31307 0.32242 Eigenvalues --- 0.32480 0.32752 0.32918 0.32966 0.33076 Eigenvalues --- 0.33586 0.35507 0.35857 0.38080 0.39370 Eigenvalues --- 0.52942 0.62660 RFO step: Lambda=-1.28333356D-03 EMin= 6.94001224D-05 Quartic linear search produced a step of 0.15608. Iteration 1 RMS(Cart)= 0.08905942 RMS(Int)= 0.00949083 Iteration 2 RMS(Cart)= 0.00967774 RMS(Int)= 0.00150100 Iteration 3 RMS(Cart)= 0.00007896 RMS(Int)= 0.00149916 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09633 -0.00096 0.00011 -0.00046 -0.00035 2.09598 R2 2.08959 -0.00009 -0.00068 -0.00134 -0.00202 2.08757 R3 2.91378 -0.00392 0.00271 -0.00935 -0.00734 2.90644 R4 2.91429 -0.00156 0.00208 -0.00411 -0.00339 2.91090 R5 2.08266 0.00095 -0.00055 0.00004 -0.00052 2.08214 R6 2.09134 -0.00004 -0.00074 0.00004 -0.00070 2.09063 R7 2.91321 -0.00424 0.00103 0.00266 0.00419 2.91740 R8 2.05505 -0.00022 0.00000 0.00227 0.00226 2.05732 R9 2.52216 0.00158 -0.00209 0.00570 0.00440 2.52657 R10 2.82949 0.00118 -0.00116 0.00437 0.00459 2.83408 R11 2.05664 0.00071 -0.00005 0.00173 0.00168 2.05832 R12 2.83198 0.00066 0.00026 -0.00068 -0.00090 2.83108 R13 2.10977 -0.00253 0.00132 0.00128 0.00260 2.11238 R14 2.09101 0.00121 -0.00140 -0.00183 -0.00323 2.08778 R15 2.10383 -0.00095 0.00103 0.00066 0.00169 2.10552 R16 2.08169 0.00168 -0.00114 0.00049 -0.00065 2.08104 A1 1.84370 0.00024 0.00206 -0.00247 -0.00147 1.84223 A2 1.89262 0.00043 -0.00251 0.00375 0.00299 1.89561 A3 1.90806 -0.00009 -0.00046 0.00958 0.01072 1.91878 A4 1.90955 -0.00041 0.00066 0.00877 0.01172 1.92127 A5 1.90555 -0.00023 -0.00198 0.00683 0.00717 1.91272 A6 1.99805 0.00009 0.00222 -0.02481 -0.02915 1.96890 A7 1.91808 -0.00041 -0.00071 0.00199 0.00278 1.92086 A8 1.90841 0.00008 -0.00065 0.00780 0.00804 1.91645 A9 1.94347 0.00109 0.00232 -0.01984 -0.02144 1.92203 A10 1.85359 0.00045 0.00058 -0.00259 -0.00267 1.85091 A11 1.92414 -0.00091 -0.00182 0.00365 0.00325 1.92739 A12 1.91397 -0.00034 0.00020 0.01001 0.01111 1.92507 A13 2.13608 0.00009 -0.00151 -0.00088 -0.00131 2.13477 A14 2.02194 0.00067 -0.00170 -0.00180 -0.00243 2.01951 A15 2.12516 -0.00076 0.00322 0.00268 0.00374 2.12890 A16 2.12213 0.00060 -0.00192 -0.00025 -0.00023 2.12190 A17 2.16514 -0.00143 0.00398 0.00448 0.00431 2.16945 A18 1.99591 0.00082 -0.00187 -0.00424 -0.00419 1.99172 A19 2.01251 0.00049 -0.00078 -0.00736 -0.01492 1.99760 A20 1.90170 0.00005 -0.00165 0.00882 0.00877 1.91048 A21 1.91256 -0.00097 0.00287 0.00103 0.00589 1.91845 A22 1.88348 0.00029 -0.00435 -0.00530 -0.00786 1.87562 A23 1.89727 0.00018 0.00248 0.00512 0.01006 1.90732 A24 1.84924 -0.00006 0.00167 -0.00204 -0.00120 1.84804 A25 1.93118 0.00037 0.00616 -0.00214 0.00240 1.93357 A26 1.91754 -0.00086 -0.00361 0.00234 -0.00103 1.91652 A27 1.93242 -0.00055 0.00138 0.00049 0.00246 1.93487 A28 1.89078 0.00073 -0.00296 -0.00037 -0.00316 1.88763 A29 1.94077 0.00005 -0.00029 0.00256 0.00300 1.94377 A30 1.84892 0.00028 -0.00108 -0.00286 -0.00416 1.84476 D1 0.81267 0.00021 -0.00062 0.14166 0.14136 0.95403 D2 2.84081 0.00056 -0.00071 0.14416 0.14440 2.98521 D3 -1.32457 0.00090 0.00060 0.14909 0.14970 -1.17487 D4 -1.19015 -0.00008 -0.00206 0.13791 0.13517 -1.05498 D5 0.83800 0.00027 -0.00215 0.14041 0.13821 0.97620 D6 2.95580 0.00061 -0.00084 0.14534 0.14351 3.09931 D7 2.94805 0.00047 -0.00155 0.13993 0.13769 3.08574 D8 -1.30699 0.00083 -0.00164 0.14243 0.14073 -1.16625 D9 0.81081 0.00116 -0.00033 0.14736 0.14604 0.95685 D10 1.84539 -0.00020 -0.02530 -0.19850 -0.22404 1.62135 D11 -2.31752 0.00055 -0.03292 -0.20376 -0.23789 -2.55541 D12 -0.30149 -0.00003 -0.03025 -0.20072 -0.23107 -0.53256 D13 -2.42872 -0.00010 -0.02419 -0.19243 -0.21579 -2.64451 D14 -0.30845 0.00065 -0.03181 -0.19770 -0.22964 -0.53809 D15 1.70759 0.00007 -0.02914 -0.19465 -0.22282 1.48477 D16 -0.28158 -0.00075 -0.02325 -0.19334 -0.21570 -0.49728 D17 1.83870 0.00000 -0.03087 -0.19861 -0.22956 1.60914 D18 -2.42845 -0.00058 -0.02820 -0.19556 -0.22273 -2.65119 D19 -0.93358 -0.00055 0.01851 -0.02205 -0.00241 -0.93598 D20 1.15343 0.00003 0.01651 -0.02236 -0.00547 1.14796 D21 -3.09354 -0.00048 0.01382 -0.02415 -0.00972 -3.10326 D22 -3.06732 -0.00015 0.01907 -0.01357 0.00632 -3.06100 D23 -0.98031 0.00043 0.01708 -0.01388 0.00325 -0.97706 D24 1.05590 -0.00008 0.01438 -0.01568 -0.00100 1.05490 D25 1.18098 0.00004 0.01932 -0.01847 0.00100 1.18198 D26 -3.01520 0.00062 0.01733 -0.01878 -0.00206 -3.01726 D27 -0.97899 0.00011 0.01463 -0.02058 -0.00631 -0.98529 D28 -0.00276 -0.00004 -0.00219 0.00653 0.00415 0.00139 D29 3.13410 -0.00031 -0.01165 0.00356 -0.00856 3.12554 D30 3.13700 0.00023 -0.00297 0.00514 0.00188 3.13888 D31 -0.00932 -0.00004 -0.01244 0.00217 -0.01084 -0.02016 D32 -2.58747 -0.00034 -0.01208 -0.05738 -0.07003 -2.65750 D33 1.59268 0.00003 -0.00960 -0.05872 -0.06823 1.52446 D34 -0.43231 -0.00076 -0.00631 -0.05647 -0.06300 -0.49531 D35 0.55584 -0.00060 -0.01135 -0.05608 -0.06790 0.48794 D36 -1.54719 -0.00022 -0.00886 -0.05742 -0.06609 -1.61329 D37 2.71100 -0.00102 -0.00558 -0.05517 -0.06086 2.65013 D38 -0.13890 0.00089 0.03114 0.12743 0.15853 0.01962 D39 -2.26899 0.00028 0.03730 0.12500 0.16300 -2.10599 D40 2.01608 0.00010 0.03628 0.12754 0.16342 2.17950 D41 2.99827 0.00064 0.02231 0.12466 0.14666 -3.13825 D42 0.86818 0.00003 0.02847 0.12224 0.15114 1.01932 D43 -1.12994 -0.00015 0.02745 0.12478 0.15156 -0.97837 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.357608 0.001800 NO RMS Displacement 0.094731 0.001200 NO Predicted change in Energy=-1.033546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307705 1.203103 0.241195 2 1 0 0.199612 0.977148 1.321687 3 1 0 -0.127580 0.336380 -0.287643 4 6 0 1.805291 1.324564 -0.087432 5 1 0 2.337722 0.415143 0.234248 6 1 0 1.944591 1.389149 -1.183040 7 6 0 1.612136 3.798315 0.257681 8 1 0 2.164787 4.736073 0.278285 9 6 0 0.312344 3.741369 -0.050334 10 1 0 -0.255044 4.637703 -0.297410 11 6 0 -0.486131 2.475216 -0.111402 12 6 0 2.401163 2.570439 0.602576 13 1 0 -0.892946 2.384841 -1.148639 14 1 0 -1.365350 2.566048 0.551407 15 1 0 2.373144 2.439125 1.708647 16 1 0 3.464725 2.691048 0.343707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109145 0.000000 3 H 1.104695 1.762833 0.000000 4 C 1.538022 2.164375 2.180041 0.000000 5 H 2.177590 2.463715 2.521168 1.101820 0.000000 6 H 2.177717 3.080317 2.490772 1.106315 1.764070 7 C 2.904640 3.329612 3.912669 2.505166 3.460184 8 H 3.991491 4.368079 4.993247 3.449837 4.324613 9 C 2.554956 3.088052 3.441481 2.840988 3.904731 10 H 3.521826 4.028380 4.303222 3.907167 4.983484 11 C 1.540381 2.183620 2.175831 2.564213 3.512481 12 C 2.526414 2.811143 3.489706 1.543819 2.187462 13 H 2.183966 3.045947 2.350168 3.087204 4.028561 14 H 2.180129 2.359458 2.684679 3.464442 4.294150 15 H 2.819078 2.647897 3.828881 2.188745 2.504319 16 H 3.491599 3.815084 4.341396 2.192460 2.542019 6 7 8 9 10 6 H 0.000000 7 C 2.826709 0.000000 8 H 3.658669 1.088686 0.000000 9 C 3.078992 1.337003 2.128138 0.000000 10 H 4.021919 2.121099 2.489314 1.089215 0.000000 11 C 2.869906 2.507895 3.505809 1.498143 2.182738 12 C 2.189138 1.499731 2.202501 2.482042 3.484105 13 H 3.007358 3.201732 4.112680 2.121124 2.491365 14 H 3.917793 3.235766 4.152766 2.134976 2.499004 15 H 3.106117 2.128810 2.713912 3.006119 3.970564 16 H 2.517282 2.159983 2.424097 3.346035 4.247020 11 12 13 14 15 11 C 0.000000 12 C 2.975785 0.000000 13 H 1.117823 3.735285 0.000000 14 H 1.104803 3.766863 1.773741 0.000000 15 H 3.389592 1.114191 4.339859 3.915565 0.000000 16 H 3.982835 1.101238 4.616293 4.836155 1.765807 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 -0.810279 1.164086 -0.220415 2 1 0 -0.762297 1.389810 -1.305287 3 1 0 -1.434634 1.961547 0.220708 4 6 0 0.613583 1.227618 0.357593 5 1 0 1.073236 2.201299 0.123768 6 1 0 0.573139 1.165681 1.461432 7 6 0 0.795966 -1.245655 0.003321 8 1 0 1.458317 -2.105948 0.083477 9 6 0 -0.533762 -1.357227 0.086697 10 1 0 -1.016659 -2.321279 0.240986 11 6 0 -1.484786 -0.202723 0.002399 12 6 0 1.470069 0.076559 -0.212383 13 1 0 -2.068830 -0.178917 0.955212 14 1 0 -2.220959 -0.394242 -0.798826 15 1 0 1.612615 0.218851 -1.308219 16 1 0 2.481323 0.087248 0.223481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6848508 4.5383767 2.5388073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3269065561 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.002483 0.002890 0.015620 Ang= 1.84 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) = -0.503448233883E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000695528 0.000277463 0.002039457 2 1 -0.000703007 0.001370869 -0.000647422 3 1 0.000187171 -0.000097990 -0.000560765 4 6 -0.001464233 0.003562229 0.001685385 5 1 0.000791742 -0.000627665 0.000781925 6 1 0.000272398 0.001443941 0.000431832 7 6 0.000047061 -0.000241503 -0.000694733 8 1 -0.000815880 -0.000632052 0.000284307 9 6 0.000824919 0.002409515 0.000909817 10 1 0.000188696 0.000596131 0.000308092 11 6 0.002005726 -0.002094207 -0.005909688 12 6 -0.003243152 -0.003454634 0.000537884 13 1 0.000717245 -0.000880344 0.002864602 14 1 -0.001252072 -0.000688122 0.001174543 15 1 0.000489330 -0.000730808 -0.001430390 16 1 0.001258528 -0.000212823 -0.001774846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005909688 RMS 0.001617629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284120 RMS 0.000951585 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -1.07D-03 DEPred=-1.03D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 3.0997D+00 2.7071D+00 Trust test= 1.03D+00 RLast= 9.02D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00031 0.00454 0.00677 0.01549 0.01622 Eigenvalues --- 0.02822 0.03212 0.03625 0.04769 0.04953 Eigenvalues --- 0.05124 0.05481 0.05844 0.07304 0.08299 Eigenvalues --- 0.08636 0.09316 0.10085 0.11207 0.11996 Eigenvalues --- 0.12656 0.16071 0.16420 0.18488 0.18750 Eigenvalues --- 0.20213 0.27775 0.29091 0.30132 0.32049 Eigenvalues --- 0.32360 0.32771 0.32804 0.32947 0.33000 Eigenvalues --- 0.33645 0.34198 0.35626 0.36211 0.38378 Eigenvalues --- 0.44307 0.64332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-2.32561697D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.95297 -1.95297 Iteration 1 RMS(Cart)= 0.12950663 RMS(Int)= 0.20295138 Iteration 2 RMS(Cart)= 0.11430085 RMS(Int)= 0.10644579 Iteration 3 RMS(Cart)= 0.08554600 RMS(Int)= 0.03332322 Iteration 4 RMS(Cart)= 0.02519906 RMS(Int)= 0.01886448 Iteration 5 RMS(Cart)= 0.00069789 RMS(Int)= 0.01885433 Iteration 6 RMS(Cart)= 0.00000892 RMS(Int)= 0.01885433 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.01885433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09598 -0.00084 -0.00069 -0.00255 -0.00324 2.09274 R2 2.08757 0.00027 -0.00394 0.00286 -0.00108 2.08650 R3 2.90644 -0.00183 -0.01433 -0.00031 -0.02369 2.88275 R4 2.91090 -0.00192 -0.00663 -0.01125 -0.03765 2.87325 R5 2.08214 0.00113 -0.00101 0.00383 0.00282 2.08496 R6 2.09063 -0.00031 -0.00137 -0.00053 -0.00191 2.08872 R7 2.91740 -0.00528 0.00818 -0.00767 0.00639 2.92379 R8 2.05732 -0.00095 0.00442 -0.00118 0.00325 2.06057 R9 2.52657 -0.00093 0.00860 -0.00026 0.02001 2.54658 R10 2.83408 0.00001 0.00897 0.00093 0.03042 2.86450 R11 2.05832 0.00032 0.00328 0.00132 0.00461 2.06292 R12 2.83108 0.00190 -0.00176 0.00218 -0.00766 2.82342 R13 2.11238 -0.00285 0.00509 -0.00722 -0.00213 2.11025 R14 2.08778 0.00164 -0.00631 0.00521 -0.00110 2.08668 R15 2.10552 -0.00135 0.00329 -0.00210 0.00119 2.10671 R16 2.08104 0.00161 -0.00127 0.00597 0.00469 2.08573 A1 1.84223 0.00029 -0.00287 0.00983 -0.00708 1.83515 A2 1.89561 0.00075 0.00585 0.01494 0.03736 1.93297 A3 1.91878 -0.00049 0.02094 -0.00343 0.02978 1.94857 A4 1.92127 -0.00009 0.02289 0.00717 0.05914 1.98042 A5 1.91272 -0.00010 0.01400 0.00823 0.05572 1.96843 A6 1.96890 -0.00032 -0.05692 -0.03377 -0.16710 1.80180 A7 1.92086 0.00014 0.00543 0.00673 0.02747 1.94834 A8 1.91645 -0.00013 0.01570 0.00087 0.02378 1.94024 A9 1.92203 0.00109 -0.04186 -0.00097 -0.08047 1.84156 A10 1.85091 0.00058 -0.00522 0.00682 -0.00505 1.84586 A11 1.92739 -0.00096 0.00635 -0.00557 0.02117 1.94857 A12 1.92507 -0.00075 0.02169 -0.00760 0.01646 1.94154 A13 2.13477 -0.00036 -0.00256 -0.01115 -0.00093 2.13385 A14 2.01951 0.00023 -0.00475 -0.01289 -0.00502 2.01449 A15 2.12890 0.00014 0.00730 0.02394 0.00517 2.13407 A16 2.12190 0.00020 -0.00045 -0.00087 0.02516 2.14706 A17 2.16945 -0.00150 0.00842 -0.00752 -0.05176 2.11769 A18 1.99172 0.00130 -0.00818 0.00820 0.02565 2.01737 A19 1.99760 0.00027 -0.02914 -0.01854 -0.12911 1.86849 A20 1.91048 -0.00031 0.01713 0.00349 0.03164 1.94212 A21 1.91845 -0.00118 0.01150 -0.00134 0.04273 1.96119 A22 1.87562 0.00065 -0.01535 0.00463 0.00888 1.88450 A23 1.90732 0.00052 0.01964 0.01342 0.06563 1.97295 A24 1.84804 0.00009 -0.00234 -0.00021 -0.01363 1.83441 A25 1.93357 0.00052 0.00468 0.02218 0.00235 1.93593 A26 1.91652 -0.00087 -0.00200 -0.00232 0.00367 1.92019 A27 1.93487 -0.00059 0.00480 -0.01264 -0.00224 1.93264 A28 1.88763 0.00059 -0.00616 0.00430 0.00093 1.88856 A29 1.94377 -0.00009 0.00586 -0.01545 0.00292 1.94668 A30 1.84476 0.00045 -0.00812 0.00340 -0.00797 1.83679 D1 0.95403 0.00038 0.27607 0.13235 0.41409 1.36812 D2 2.98521 0.00109 0.28201 0.14506 0.43947 -2.85850 D3 -1.17487 0.00078 0.29236 0.13553 0.42315 -0.75172 D4 -1.05498 -0.00034 0.26398 0.10832 0.36402 -0.69096 D5 0.97620 0.00038 0.26992 0.12104 0.38940 1.36560 D6 3.09931 0.00006 0.28027 0.11150 0.37308 -2.81080 D7 3.08574 0.00009 0.26891 0.11622 0.37022 -2.82722 D8 -1.16625 0.00080 0.27485 0.12894 0.39559 -0.77066 D9 0.95685 0.00048 0.28520 0.11940 0.37928 1.33612 D10 1.62135 -0.00002 -0.43754 -0.28534 -0.72097 0.90038 D11 -2.55541 0.00076 -0.46460 -0.28940 -0.77199 2.95578 D12 -0.53256 0.00002 -0.45127 -0.28841 -0.74312 -1.27567 D13 -2.64451 -0.00001 -0.42142 -0.27072 -0.67644 2.96224 D14 -0.53809 0.00077 -0.44848 -0.27479 -0.72746 -1.26555 D15 1.48477 0.00003 -0.43516 -0.27380 -0.69858 0.78619 D16 -0.49728 -0.00043 -0.42126 -0.27901 -0.67941 -1.17669 D17 1.60914 0.00036 -0.44832 -0.28308 -0.73043 0.87871 D18 -2.65119 -0.00038 -0.43499 -0.28209 -0.70155 2.93044 D19 -0.93598 0.00005 -0.00470 0.09578 0.10502 -0.83096 D20 1.14796 0.00054 -0.01068 0.11354 0.11003 1.25799 D21 -3.10326 0.00021 -0.01897 0.10882 0.10118 -3.00208 D22 -3.06100 -0.00022 0.01233 0.09166 0.11036 -2.95065 D23 -0.97706 0.00027 0.00635 0.10943 0.11536 -0.86170 D24 1.05490 -0.00005 -0.00194 0.10471 0.10651 1.16142 D25 1.18198 0.00011 0.00196 0.09125 0.09299 1.27497 D26 -3.01726 0.00060 -0.00402 0.10902 0.09800 -2.91926 D27 -0.98529 0.00027 -0.01232 0.10430 0.08915 -0.89615 D28 0.00139 0.00002 0.00811 0.00771 0.01211 0.01350 D29 3.12554 -0.00036 -0.01672 -0.00614 -0.02229 3.10325 D30 3.13888 0.00023 0.00367 -0.02133 -0.02829 3.11059 D31 -0.02016 -0.00015 -0.02116 -0.03518 -0.06269 -0.08285 D32 -2.65750 -0.00034 -0.13677 -0.16969 -0.30832 -2.96582 D33 1.52446 0.00005 -0.13324 -0.18293 -0.31485 1.20960 D34 -0.49531 -0.00079 -0.12303 -0.18106 -0.30739 -0.80270 D35 0.48794 -0.00054 -0.13260 -0.14245 -0.27050 0.21744 D36 -1.61329 -0.00015 -0.12907 -0.15569 -0.27704 -1.89032 D37 2.65013 -0.00099 -0.11886 -0.15382 -0.26957 2.38056 D38 0.01962 0.00106 0.30960 0.25685 0.54865 0.56827 D39 -2.10599 0.00081 0.31834 0.26109 0.58154 -1.52445 D40 2.17950 0.00010 0.31916 0.25213 0.55765 2.73715 D41 -3.13825 0.00069 0.28643 0.24385 0.51674 -2.62151 D42 1.01932 0.00044 0.29518 0.24810 0.54963 1.56895 D43 -0.97837 -0.00027 0.29600 0.23914 0.52574 -0.45263 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 1.356678 0.001800 NO RMS Displacement 0.327050 0.001200 NO Predicted change in Energy=-1.019407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299792 1.309382 0.438847 2 1 0 0.331000 1.514264 1.526711 3 1 0 -0.216511 0.338136 0.342898 4 6 0 1.706220 1.310769 -0.151971 5 1 0 2.237470 0.367363 0.060296 6 1 0 1.676309 1.397185 -1.253488 7 6 0 1.551425 3.763880 0.417892 8 1 0 2.044435 4.697932 0.688944 9 6 0 0.244790 3.708141 0.092931 10 1 0 -0.399895 4.588728 0.067364 11 6 0 -0.398585 2.425147 -0.322157 12 6 0 2.422013 2.524874 0.486326 13 1 0 -0.261051 2.311532 -1.424512 14 1 0 -1.491770 2.419680 -0.166516 15 1 0 2.646284 2.315518 1.558099 16 1 0 3.404244 2.693134 0.011868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107429 0.000000 3 H 1.104126 1.756263 0.000000 4 C 1.525487 2.179591 2.210839 0.000000 5 H 2.187532 2.664654 2.470372 1.103312 0.000000 6 H 2.183233 3.090804 2.693102 1.105306 1.761096 7 C 2.755283 2.789209 3.855768 2.523184 3.483512 8 H 3.819503 3.711261 4.923357 3.506337 4.380216 9 C 2.424197 2.622261 3.410604 2.818359 3.890069 10 H 3.373673 3.480838 4.263459 3.902415 4.977516 11 C 1.520457 2.186394 2.197969 2.387679 3.365937 12 C 2.446119 2.544812 3.429899 1.547202 2.206901 13 H 2.188826 3.113821 2.649531 2.547753 3.496721 14 H 2.192925 2.647506 2.493715 3.384825 4.262708 15 H 2.787663 2.450211 3.685424 2.194899 2.491155 16 H 3.425595 3.623439 4.331912 2.195691 2.602483 6 7 8 9 10 6 H 0.000000 7 C 2.900061 0.000000 8 H 3.847531 1.090404 0.000000 9 C 3.033581 1.347591 2.138607 0.000000 10 H 4.030040 2.147300 2.524487 1.091653 0.000000 11 C 2.495851 2.478391 3.486578 1.494090 2.198365 12 C 2.203341 1.515830 2.214904 2.509020 3.521106 13 H 2.149104 2.964598 3.934066 2.123448 2.725912 14 H 3.501961 3.377788 4.292668 2.177864 2.439603 15 H 3.112750 2.143954 2.606444 3.138995 4.082767 16 H 2.503271 2.178139 2.515299 3.319482 4.250627 11 12 13 14 15 11 C 0.000000 12 C 2.935876 0.000000 13 H 1.116696 3.300857 0.000000 14 H 1.104223 3.969253 1.763213 0.000000 15 H 3.580310 1.114821 4.165164 4.484267 0.000000 16 H 3.826866 1.103720 3.955148 4.906888 1.762932 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 -0.580202 1.133745 -0.476215 2 1 0 -0.361954 0.850876 -1.524428 3 1 0 -1.075316 2.118555 -0.540272 4 6 0 0.697735 1.149258 0.356700 5 1 0 1.286973 2.065251 0.180481 6 1 0 0.469400 1.142581 1.438143 7 6 0 0.571822 -1.335187 -0.065361 8 1 0 1.076367 -2.295037 -0.179839 9 6 0 -0.769473 -1.232658 0.014750 10 1 0 -1.435086 -2.097333 -0.016887 11 6 0 -1.436872 0.088225 0.220058 12 6 0 1.478242 -0.120236 -0.059269 13 1 0 -1.494539 0.278061 1.318988 14 1 0 -2.484142 0.102307 -0.129706 15 1 0 1.896203 0.007659 -1.084830 16 1 0 2.354588 -0.271801 0.594370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8171371 4.6344139 2.6893402 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5122046225 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996756 0.021465 0.009639 0.076964 Ang= 9.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.252748780514E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005974538 -0.015370421 -0.004629830 2 1 -0.002079100 -0.000842473 0.000392220 3 1 0.001241123 0.000696462 -0.002493319 4 6 0.015061032 -0.003721863 0.011237830 5 1 0.001411874 0.001216856 0.001052108 6 1 0.001881775 0.000132440 0.000204237 7 6 -0.005084945 -0.002628027 -0.000663942 8 1 -0.001153837 -0.002484555 -0.000745429 9 6 0.010829073 0.013075992 -0.001103251 10 1 0.003301494 -0.001208411 0.001015022 11 6 -0.014749014 0.006339465 -0.000551728 12 6 -0.000979634 0.003735020 -0.002991894 13 1 -0.002454635 -0.001509079 0.001356055 14 1 0.000204047 0.001185626 0.002083187 15 1 -0.000561442 -0.000024517 -0.002585941 16 1 -0.000893272 0.001407486 -0.001575326 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370421 RMS 0.005276062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013901802 RMS 0.003259276 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 DE= 7.56D-03 DEPred=-1.02D-03 R=-7.42D+00 Trust test=-7.42D+00 RLast= 2.92D+00 DXMaxT set to 1.35D+00 ITU= -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69071. Iteration 1 RMS(Cart)= 0.13711081 RMS(Int)= 0.10575741 Iteration 2 RMS(Cart)= 0.08629347 RMS(Int)= 0.02440851 Iteration 3 RMS(Cart)= 0.02151359 RMS(Int)= 0.00352733 Iteration 4 RMS(Cart)= 0.00044440 RMS(Int)= 0.00349898 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00349898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09274 0.00017 0.00224 0.00000 0.00224 2.09498 R2 2.08650 -0.00098 0.00074 0.00000 0.00074 2.08724 R3 2.88275 0.01156 0.01636 0.00000 0.01767 2.90042 R4 2.87325 0.01390 0.02600 0.00000 0.02938 2.90263 R5 2.08496 -0.00016 -0.00195 0.00000 -0.00195 2.08301 R6 2.08872 -0.00024 0.00132 0.00000 0.00132 2.09004 R7 2.92379 -0.00204 -0.00442 0.00000 -0.00524 2.91855 R8 2.06057 -0.00284 -0.00224 0.00000 -0.00224 2.05832 R9 2.54658 -0.00552 -0.01382 0.00000 -0.01577 2.53080 R10 2.86450 -0.00101 -0.02101 0.00000 -0.02435 2.84016 R11 2.06292 -0.00295 -0.00318 0.00000 -0.00318 2.05974 R12 2.82342 0.01090 0.00529 0.00000 0.00643 2.82985 R13 2.11025 -0.00149 0.00147 0.00000 0.00147 2.11172 R14 2.08668 0.00009 0.00076 0.00000 0.00076 2.08744 R15 2.10671 -0.00259 -0.00082 0.00000 -0.00082 2.10588 R16 2.08573 0.00010 -0.00324 0.00000 -0.00324 2.08249 A1 1.83515 0.00084 0.00489 0.00000 0.00799 1.84314 A2 1.93297 -0.00286 -0.02580 0.00000 -0.02996 1.90301 A3 1.94857 -0.00394 -0.02057 0.00000 -0.02343 1.92513 A4 1.98042 0.00111 -0.04085 0.00000 -0.04577 1.93465 A5 1.96843 0.00133 -0.03848 0.00000 -0.04479 1.92364 A6 1.80180 0.00320 0.11542 0.00000 0.13049 1.93229 A7 1.94834 0.00202 -0.01898 0.00000 -0.02193 1.92641 A8 1.94024 -0.00046 -0.01643 0.00000 -0.01767 1.92257 A9 1.84156 0.00048 0.05558 0.00000 0.06258 1.90414 A10 1.84586 0.00017 0.00349 0.00000 0.00480 1.85066 A11 1.94857 0.00133 -0.01462 0.00000 -0.01811 1.93045 A12 1.94154 -0.00358 -0.01137 0.00000 -0.01216 1.92937 A13 2.13385 -0.00271 0.00064 0.00000 -0.00191 2.13193 A14 2.01449 -0.00301 0.00347 0.00000 0.00093 2.01542 A15 2.13407 0.00568 -0.00357 0.00000 0.00166 2.13573 A16 2.14706 -0.00186 -0.01738 0.00000 -0.02220 2.12486 A17 2.11769 -0.00054 0.03575 0.00000 0.04542 2.16311 A18 2.01737 0.00243 -0.01771 0.00000 -0.02246 1.99490 A19 1.86849 -0.00171 0.08918 0.00000 0.10500 1.97348 A20 1.94212 -0.00079 -0.02186 0.00000 -0.02456 1.91756 A21 1.96119 0.00126 -0.02952 0.00000 -0.03547 1.92572 A22 1.88450 -0.00106 -0.00614 0.00000 -0.01081 1.87369 A23 1.97295 0.00247 -0.04533 0.00000 -0.05081 1.92214 A24 1.83441 -0.00023 0.00942 0.00000 0.01183 1.84624 A25 1.93593 0.00313 -0.00163 0.00000 0.00275 1.93868 A26 1.92019 -0.00073 -0.00254 0.00000 -0.00365 1.91654 A27 1.93264 -0.00105 0.00155 0.00000 0.00023 1.93287 A28 1.88856 -0.00176 -0.00064 0.00000 -0.00111 1.88745 A29 1.94668 -0.00082 -0.00201 0.00000 -0.00428 1.94240 A30 1.83679 0.00104 0.00550 0.00000 0.00608 1.84288 D1 1.36812 -0.00033 -0.28602 0.00000 -0.28691 1.08121 D2 -2.85850 0.00089 -0.30355 0.00000 -0.30569 3.11899 D3 -0.75172 -0.00339 -0.29227 0.00000 -0.29166 -1.04338 D4 -0.69096 -0.00015 -0.25143 0.00000 -0.24961 -0.94057 D5 1.36560 0.00107 -0.26896 0.00000 -0.26839 1.09721 D6 -2.81080 -0.00321 -0.25769 0.00000 -0.25436 -3.06516 D7 -2.82722 -0.00452 -0.25571 0.00000 -0.25377 -3.08100 D8 -0.77066 -0.00330 -0.27324 0.00000 -0.27255 -1.04321 D9 1.33612 -0.00758 -0.26197 0.00000 -0.25852 1.07760 D10 0.90038 0.00393 0.49798 0.00000 0.49897 1.39935 D11 2.95578 0.00119 0.53322 0.00000 0.53642 -2.79099 D12 -1.27567 0.00120 0.51328 0.00000 0.51368 -0.76199 D13 2.96224 0.00320 0.46722 0.00000 0.46558 -2.85536 D14 -1.26555 0.00046 0.50246 0.00000 0.50304 -0.76251 D15 0.78619 0.00047 0.48251 0.00000 0.48029 1.26648 D16 -1.17669 0.00737 0.46928 0.00000 0.46814 -0.70855 D17 0.87871 0.00463 0.50452 0.00000 0.50559 1.38430 D18 2.93044 0.00463 0.48457 0.00000 0.48285 -2.86989 D19 -0.83096 0.00359 -0.07254 0.00000 -0.07516 -0.90612 D20 1.25799 0.00293 -0.07600 0.00000 -0.07716 1.18083 D21 -3.00208 0.00314 -0.06989 0.00000 -0.07179 -3.07386 D22 -2.95065 0.00008 -0.07622 0.00000 -0.07761 -3.02825 D23 -0.86170 -0.00058 -0.07968 0.00000 -0.07961 -0.94130 D24 1.16142 -0.00037 -0.07357 0.00000 -0.07423 1.08718 D25 1.27497 0.00135 -0.06423 0.00000 -0.06442 1.21056 D26 -2.91926 0.00069 -0.06769 0.00000 -0.06642 -2.98568 D27 -0.89615 0.00091 -0.06158 0.00000 -0.06104 -0.95719 D28 0.01350 -0.00061 -0.00836 0.00000 -0.00767 0.00583 D29 3.10325 0.00009 0.01540 0.00000 0.01577 3.11902 D30 3.11059 -0.00176 0.01954 0.00000 0.02119 3.13177 D31 -0.08285 -0.00105 0.04330 0.00000 0.04463 -0.03822 D32 -2.96582 -0.00026 0.21296 0.00000 0.21373 -2.75209 D33 1.20960 -0.00015 0.21747 0.00000 0.21726 1.42687 D34 -0.80270 0.00008 0.21232 0.00000 0.21293 -0.58977 D35 0.21744 0.00082 0.18684 0.00000 0.18674 0.40418 D36 -1.89032 0.00093 0.19135 0.00000 0.19027 -1.70005 D37 2.38056 0.00116 0.18620 0.00000 0.18594 2.56650 D38 0.56827 -0.00267 -0.37896 0.00000 -0.37716 0.19111 D39 -1.52445 -0.00023 -0.40167 0.00000 -0.40225 -1.92670 D40 2.73715 -0.00068 -0.38518 0.00000 -0.38274 2.35442 D41 -2.62151 -0.00213 -0.35692 0.00000 -0.35547 -2.97698 D42 1.56895 0.00032 -0.37963 0.00000 -0.38055 1.18840 D43 -0.45263 -0.00014 -0.36313 0.00000 -0.36104 -0.81368 Item Value Threshold Converged? Maximum Force 0.013902 0.000450 NO RMS Force 0.003259 0.000300 NO Maximum Displacement 0.972617 0.001800 NO RMS Displacement 0.230065 0.001200 NO Predicted change in Energy=-5.482343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305148 1.224896 0.300172 2 1 0 0.241336 1.129985 1.402871 3 1 0 -0.156253 0.306475 -0.104272 4 6 0 1.781222 1.320597 -0.109421 5 1 0 2.319731 0.402998 0.178753 6 1 0 1.867489 1.392676 -1.209696 7 6 0 1.596329 3.791460 0.308147 8 1 0 2.130297 4.735824 0.405347 9 6 0 0.294865 3.737377 -0.003048 10 1 0 -0.290632 4.639699 -0.179234 11 6 0 -0.471548 2.462293 -0.174071 12 6 0 2.413944 2.557012 0.566013 13 1 0 -0.716599 2.363758 -1.259884 14 1 0 -1.442603 2.529443 0.348171 15 1 0 2.466789 2.399723 1.667976 16 1 0 3.456654 2.691447 0.235711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108614 0.000000 3 H 1.104519 1.762874 0.000000 4 C 1.534835 2.166705 2.186842 0.000000 5 H 2.179175 2.519266 2.493976 1.102282 0.000000 6 H 2.179165 3.088509 2.548985 1.106003 1.764022 7 C 2.873057 3.180861 3.922594 2.512710 3.467236 8 H 3.958389 4.191099 5.010704 3.471400 4.342881 9 C 2.530733 2.962764 3.461913 2.839260 3.905281 10 H 3.499380 3.886404 4.335954 3.913296 4.989167 11 C 1.536007 2.184032 2.179870 2.526385 3.486606 12 C 2.508430 2.730744 3.481395 1.544432 2.190576 13 H 2.185120 3.087086 2.425250 2.941234 3.890188 14 H 2.181463 2.430335 2.607870 3.473291 4.325001 15 H 2.814924 2.575880 3.795115 2.189442 2.495260 16 H 3.476624 3.760146 4.342439 2.192127 2.555942 6 7 8 9 10 6 H 0.000000 7 C 2.851585 0.000000 8 H 3.722106 1.089217 0.000000 9 C 3.070305 1.339244 2.128965 0.000000 10 H 4.032679 2.125481 2.492363 1.089969 0.000000 11 C 2.772670 2.505061 3.503465 1.497490 2.184914 12 C 2.192586 1.502947 2.203064 2.491503 3.493953 13 H 2.760984 3.137943 4.062574 2.118850 2.555222 14 H 3.830914 3.290805 4.199643 2.145054 2.461376 15 H 3.107137 2.131611 2.676720 3.049408 4.004128 16 H 2.510270 2.162426 2.442842 3.338845 4.243821 11 12 13 14 15 11 C 0.000000 12 C 2.980396 0.000000 13 H 1.117475 3.629262 0.000000 14 H 1.104624 3.862793 1.772110 0.000000 15 H 3.468555 1.114386 4.325230 4.128203 0.000000 16 H 3.956161 1.102006 4.445248 4.903225 1.765310 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 -0.738847 1.174775 -0.295008 2 1 0 -0.619160 1.253539 -1.394325 3 1 0 -1.332580 2.057117 0.003180 4 6 0 0.647673 1.201761 0.362679 5 1 0 1.155116 2.156752 0.149325 6 1 0 0.548690 1.147533 1.462908 7 6 0 0.729051 -1.279912 -0.022527 8 1 0 1.343201 -2.179306 -0.005072 9 6 0 -0.606770 -1.327369 0.060573 10 1 0 -1.142273 -2.271990 0.155235 11 6 0 -1.487474 -0.116264 0.068435 12 6 0 1.480867 0.013572 -0.165776 13 1 0 -1.922538 -0.027151 1.093876 14 1 0 -2.346065 -0.266157 -0.610200 15 1 0 1.710166 0.163873 -1.245909 16 1 0 2.458439 -0.033579 0.340729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7125844 4.5527659 2.5617480 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5246655337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.004444 0.002884 0.024301 Ang= 2.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 -0.017393 -0.006151 -0.052821 Ang= -6.41 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) = -0.559772470987E-02 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000708043 -0.001421580 0.000286960 2 1 -0.001009095 0.000980544 -0.000536489 3 1 0.000311702 0.000165959 -0.000838757 4 6 0.001236170 0.002318071 0.003275111 5 1 0.000878806 -0.000248159 0.000729717 6 1 0.000338465 0.001257845 0.000486097 7 6 -0.001414630 -0.001022755 -0.000528152 8 1 -0.000821772 -0.000974492 0.000060628 9 6 0.003027255 0.003873250 0.001283037 10 1 0.000814774 0.000180641 0.000478517 11 6 0.000096958 -0.001091488 -0.004562178 12 6 -0.002928474 -0.002030373 -0.000294320 13 1 0.000066266 -0.001216051 0.002552440 14 1 -0.000909330 -0.000471971 0.001127820 15 1 0.000254451 -0.000479670 -0.001710845 16 1 0.000766497 0.000180228 -0.001809586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562178 RMS 0.001517645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004796454 RMS 0.000956799 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 23 ITU= 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00473 0.00702 0.01532 0.01620 Eigenvalues --- 0.02822 0.03313 0.03748 0.04736 0.04968 Eigenvalues --- 0.05160 0.05485 0.05846 0.07105 0.08177 Eigenvalues --- 0.08345 0.09258 0.09911 0.11091 0.11812 Eigenvalues --- 0.12496 0.16074 0.16417 0.17914 0.18404 Eigenvalues --- 0.19423 0.27802 0.28924 0.30048 0.32057 Eigenvalues --- 0.32360 0.32767 0.32822 0.32948 0.33045 Eigenvalues --- 0.33651 0.34187 0.35651 0.36090 0.38634 Eigenvalues --- 0.43972 0.64543 RFO step: Lambda=-6.07623118D-04 EMin= 1.02098372D-03 Quartic linear search produced a step of -0.04243. Iteration 1 RMS(Cart)= 0.02457074 RMS(Int)= 0.00041731 Iteration 2 RMS(Cart)= 0.00046409 RMS(Int)= 0.00006920 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09498 -0.00056 0.00004 -0.00281 -0.00276 2.09221 R2 2.08724 0.00004 0.00001 0.00286 0.00287 2.09011 R3 2.90042 0.00040 0.00026 -0.00635 -0.00607 2.89435 R4 2.90263 -0.00012 0.00035 -0.00276 -0.00232 2.90031 R5 2.08301 0.00083 -0.00004 0.00345 0.00342 2.08643 R6 2.09004 -0.00038 0.00003 0.00206 0.00209 2.09213 R7 2.91855 -0.00480 -0.00005 -0.01125 -0.01142 2.90714 R8 2.05832 -0.00124 -0.00004 -0.00143 -0.00147 2.05685 R9 2.53080 -0.00262 -0.00018 0.00310 0.00293 2.53373 R10 2.84016 -0.00098 -0.00026 0.00202 0.00166 2.84182 R11 2.05974 -0.00037 -0.00006 0.00024 0.00018 2.05993 R12 2.82985 0.00339 0.00005 0.00161 0.00176 2.83161 R13 2.11172 -0.00239 0.00003 -0.01063 -0.01060 2.10112 R14 2.08744 0.00130 0.00001 0.00861 0.00863 2.09606 R15 2.10588 -0.00161 -0.00002 -0.00539 -0.00541 2.10048 R16 2.08249 0.00129 -0.00006 0.00808 0.00802 2.09051 A1 1.84314 0.00028 -0.00004 0.00556 0.00559 1.84873 A2 1.90301 0.00060 -0.00031 0.01149 0.01118 1.91419 A3 1.92513 -0.00079 -0.00027 -0.00627 -0.00663 1.91850 A4 1.93465 0.00014 -0.00057 -0.01094 -0.01159 1.92306 A5 1.92364 0.00017 -0.00046 0.00184 0.00132 1.92497 A6 1.93229 -0.00038 0.00155 -0.00136 0.00036 1.93265 A7 1.92641 0.00054 -0.00024 -0.00457 -0.00477 1.92163 A8 1.92257 -0.00032 -0.00026 -0.00084 -0.00101 1.92156 A9 1.90414 0.00093 0.00076 0.01528 0.01598 1.92012 A10 1.85066 0.00053 0.00001 0.00636 0.00632 1.85698 A11 1.93045 -0.00070 -0.00013 -0.00751 -0.00759 1.92287 A12 1.92937 -0.00100 -0.00018 -0.00932 -0.00953 1.91984 A13 2.13193 -0.00066 0.00012 -0.00511 -0.00494 2.12700 A14 2.01542 -0.00028 0.00017 -0.00474 -0.00452 2.01090 A15 2.13573 0.00094 -0.00029 0.00980 0.00941 2.14514 A16 2.12486 -0.00032 -0.00013 0.00223 0.00203 2.12689 A17 2.16311 -0.00113 0.00027 -0.01084 -0.01049 2.15263 A18 1.99490 0.00144 -0.00014 0.00887 0.00867 2.00357 A19 1.97348 -0.00041 0.00102 0.00390 0.00504 1.97852 A20 1.91756 -0.00035 -0.00030 0.00323 0.00273 1.92029 A21 1.92572 -0.00085 -0.00031 -0.01108 -0.01147 1.91425 A22 1.87369 0.00081 0.00008 0.01697 0.01695 1.89064 A23 1.92214 0.00077 -0.00063 -0.00737 -0.00810 1.91404 A24 1.84624 0.00009 0.00008 -0.00545 -0.00531 1.84093 A25 1.93868 0.00086 -0.00022 0.00658 0.00603 1.94470 A26 1.91654 -0.00079 0.00000 0.00169 0.00167 1.91820 A27 1.93287 -0.00053 0.00008 -0.01345 -0.01329 1.91958 A28 1.88745 0.00017 0.00001 0.01015 0.01023 1.89768 A29 1.94240 -0.00026 0.00006 -0.01012 -0.01002 1.93239 A30 1.84288 0.00053 0.00008 0.00579 0.00587 1.84874 D1 1.08121 0.00036 -0.00540 -0.01345 -0.01890 1.06231 D2 3.11899 0.00113 -0.00568 -0.00891 -0.01463 3.10437 D3 -1.04338 0.00029 -0.00558 -0.01115 -0.01679 -1.06017 D4 -0.94057 -0.00042 -0.00485 -0.02077 -0.02560 -0.96618 D5 1.09721 0.00035 -0.00513 -0.01622 -0.02134 1.07587 D6 -3.06516 -0.00049 -0.00504 -0.01847 -0.02350 -3.08866 D7 -3.08100 -0.00047 -0.00494 -0.01459 -0.01958 -3.10057 D8 -1.04321 0.00030 -0.00522 -0.01005 -0.01531 -1.05852 D9 1.07760 -0.00054 -0.00512 -0.01229 -0.01747 1.06013 D10 1.39935 0.00030 0.00942 -0.00900 0.00038 1.39973 D11 -2.79099 0.00082 0.01000 0.01744 0.02746 -2.76352 D12 -0.76199 0.00023 0.00974 0.00624 0.01596 -0.74603 D13 -2.85536 0.00028 0.00895 -0.00484 0.00405 -2.85132 D14 -0.76251 0.00080 0.00952 0.02161 0.03113 -0.73138 D15 1.26648 0.00020 0.00926 0.01040 0.01963 1.28611 D16 -0.70855 0.00031 0.00896 -0.01838 -0.00948 -0.71804 D17 1.38430 0.00084 0.00954 0.00806 0.01760 1.40190 D18 -2.86989 0.00024 0.00928 -0.00314 0.00610 -2.86380 D19 -0.90612 0.00066 -0.00127 0.04254 0.04125 -0.86487 D20 1.18083 0.00090 -0.00139 0.06043 0.05901 1.23984 D21 -3.07386 0.00077 -0.00125 0.06060 0.05936 -3.01451 D22 -3.02825 -0.00016 -0.00139 0.04302 0.04164 -2.98662 D23 -0.94130 0.00008 -0.00152 0.06092 0.05940 -0.88190 D24 1.08718 -0.00006 -0.00137 0.06108 0.05975 1.14693 D25 1.21056 0.00024 -0.00121 0.04552 0.04425 1.25481 D26 -2.98568 0.00048 -0.00134 0.06341 0.06201 -2.92367 D27 -0.95719 0.00034 -0.00119 0.06358 0.06236 -0.89483 D28 0.00583 0.00001 -0.00019 0.00184 0.00164 0.00747 D29 3.11902 -0.00037 0.00028 0.01382 0.01407 3.13309 D30 3.13177 0.00020 0.00030 -0.00217 -0.00186 3.12992 D31 -0.03822 -0.00018 0.00077 0.00981 0.01057 -0.02765 D32 -2.75209 -0.00029 0.00401 -0.04857 -0.04456 -2.79665 D33 1.42687 0.00005 0.00414 -0.06117 -0.05705 1.36982 D34 -0.58977 -0.00054 0.00401 -0.06856 -0.06457 -0.65434 D35 0.40418 -0.00047 0.00355 -0.04480 -0.04126 0.36292 D36 -1.70005 -0.00012 0.00368 -0.05739 -0.05375 -1.75380 D37 2.56650 -0.00072 0.00355 -0.06478 -0.06128 2.50523 D38 0.19111 0.00086 -0.00728 0.02407 0.01684 0.20795 D39 -1.92670 0.00098 -0.00761 0.00588 -0.00183 -1.92853 D40 2.35442 0.00004 -0.00742 0.00681 -0.00059 2.35383 D41 -2.97698 0.00047 -0.00684 0.03518 0.02839 -2.94859 D42 1.18840 0.00060 -0.00717 0.01699 0.00972 1.19812 D43 -0.81368 -0.00035 -0.00699 0.01792 0.01096 -0.80271 Item Value Threshold Converged? Maximum Force 0.004796 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.118700 0.001800 NO RMS Displacement 0.024547 0.001200 NO Predicted change in Energy=-3.209350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300246 1.226785 0.297708 2 1 0 0.209262 1.134719 1.397267 3 1 0 -0.149072 0.307399 -0.122008 4 6 0 1.778783 1.317648 -0.091577 5 1 0 2.311610 0.404270 0.225991 6 1 0 1.879620 1.371390 -1.192773 7 6 0 1.591056 3.790412 0.318728 8 1 0 2.119134 4.734195 0.441640 9 6 0 0.289814 3.743770 -0.001142 10 1 0 -0.296645 4.648914 -0.159336 11 6 0 -0.466695 2.464012 -0.188726 12 6 0 2.418646 2.557505 0.556477 13 1 0 -0.713810 2.358916 -1.267675 14 1 0 -1.443066 2.527525 0.333733 15 1 0 2.520362 2.401778 1.652328 16 1 0 3.446926 2.696426 0.172898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107151 0.000000 3 H 1.106038 1.766652 0.000000 4 C 1.531623 2.171063 2.176730 0.000000 5 H 2.174226 2.515017 2.487055 1.104090 0.000000 6 H 2.176434 3.091022 2.528676 1.107108 1.770545 7 C 2.870333 3.182028 3.918376 2.513594 3.463200 8 H 3.953605 4.185339 5.005894 3.474616 4.339563 9 C 2.534686 2.961281 3.466392 2.848031 3.910437 10 H 3.503732 3.876664 4.344183 3.925472 4.996847 11 C 1.534780 2.176996 2.180898 2.523046 3.483319 12 C 2.515034 2.759099 3.480876 1.538390 2.181078 13 H 2.181847 3.074514 2.416651 2.946263 3.899339 14 H 2.175399 2.408568 2.609805 3.467709 4.314790 15 H 2.853860 2.647957 3.828912 2.183228 2.463342 16 H 3.475200 3.797431 4.327311 2.180293 2.558465 6 7 8 9 10 6 H 0.000000 7 C 2.866979 0.000000 8 H 3.746616 1.088440 0.000000 9 C 3.094456 1.340792 2.126831 0.000000 10 H 4.067713 2.128142 2.490870 1.090067 0.000000 11 C 2.776171 2.500236 3.498228 1.498424 2.191706 12 C 2.181122 1.503825 2.200199 2.500019 3.501313 13 H 2.776093 3.142970 4.072994 2.128189 2.578087 14 H 3.834985 3.286488 4.191695 2.143424 2.461237 15 H 3.093033 2.137850 2.658367 3.083869 4.033271 16 H 2.465203 2.159242 2.446989 3.330852 4.235200 11 12 13 14 15 11 C 0.000000 12 C 2.981487 0.000000 13 H 1.111864 3.630324 0.000000 14 H 1.109188 3.868248 1.767696 0.000000 15 H 3.509396 1.111524 4.357536 4.178907 0.000000 16 H 3.937159 1.106251 4.415981 4.895551 1.770326 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 -0.710640 1.192451 -0.296290 2 1 0 -0.613353 1.262112 -1.396956 3 1 0 -1.271952 2.092740 0.016325 4 6 0 0.680228 1.187711 0.345062 5 1 0 1.213445 2.123405 0.101809 6 1 0 0.590413 1.156871 1.448090 7 6 0 0.691755 -1.297746 -0.029798 8 1 0 1.280087 -2.213459 -0.035944 9 6 0 -0.645972 -1.316397 0.058863 10 1 0 -1.204604 -2.249280 0.135712 11 6 0 -1.487155 -0.076557 0.080795 12 6 0 1.484842 -0.025854 -0.151426 13 1 0 -1.923298 0.032050 1.097763 14 1 0 -2.353205 -0.200933 -0.600956 15 1 0 1.767781 0.117831 -1.216689 16 1 0 2.436328 -0.102979 0.407608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110565 4.5531351 2.5550075 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4984618872 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000862 0.000219 0.013349 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.596293160439E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001257836 -0.001572848 -0.000589452 2 1 -0.000143801 0.000472358 0.000021745 3 1 -0.000261711 0.000573003 -0.000103598 4 6 0.002295707 -0.000330935 0.001731988 5 1 0.000666261 -0.000283575 -0.000127729 6 1 -0.000005828 0.000387686 0.000475386 7 6 -0.003084180 -0.000665438 -0.000217493 8 1 -0.000366642 -0.000479685 -0.000102576 9 6 0.005595794 0.001365987 0.001811500 10 1 0.000942218 -0.000548919 0.000202417 11 6 -0.003476933 0.000233490 -0.001196186 12 6 -0.001331346 0.000959788 -0.001275457 13 1 0.000445519 -0.000518825 0.000288124 14 1 0.000101255 -0.000222393 0.000142329 15 1 0.000004548 0.000181714 -0.000695200 16 1 -0.000123024 0.000448591 -0.000365799 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595794 RMS 0.001305530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483944 RMS 0.000746656 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -3.65D-04 DEPred=-3.21D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.2764D+00 7.0671D-01 Trust test= 1.14D+00 RLast= 2.36D-01 DXMaxT set to 1.35D+00 ITU= 1 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00098 0.00379 0.00741 0.01546 0.01635 Eigenvalues --- 0.02980 0.03341 0.03779 0.04712 0.04963 Eigenvalues --- 0.05088 0.05506 0.05682 0.07206 0.08208 Eigenvalues --- 0.08344 0.09286 0.09962 0.11117 0.11804 Eigenvalues --- 0.12296 0.15968 0.16334 0.18313 0.18509 Eigenvalues --- 0.20911 0.27547 0.29234 0.30745 0.30910 Eigenvalues --- 0.32247 0.32545 0.32821 0.32955 0.33032 Eigenvalues --- 0.33468 0.34366 0.35821 0.36180 0.38139 Eigenvalues --- 0.43597 0.61990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.04754188D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24839 -0.24839 Iteration 1 RMS(Cart)= 0.04718018 RMS(Int)= 0.00118183 Iteration 2 RMS(Cart)= 0.00144069 RMS(Int)= 0.00031060 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00031060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09221 -0.00001 -0.00069 0.00028 -0.00041 2.09181 R2 2.09011 -0.00033 0.00071 -0.00280 -0.00209 2.08802 R3 2.89435 0.00212 -0.00151 0.01143 0.00997 2.90432 R4 2.90031 0.00090 -0.00058 0.00515 0.00456 2.90487 R5 2.08643 0.00052 0.00085 0.00148 0.00233 2.08876 R6 2.09213 -0.00045 0.00052 -0.00182 -0.00130 2.09083 R7 2.90714 -0.00076 -0.00284 -0.00303 -0.00599 2.90115 R8 2.05685 -0.00061 -0.00037 -0.00050 -0.00086 2.05599 R9 2.53373 -0.00448 0.00073 -0.00936 -0.00858 2.52514 R10 2.84182 -0.00186 0.00041 -0.00881 -0.00842 2.83340 R11 2.05993 -0.00099 0.00005 -0.00290 -0.00286 2.05707 R12 2.83161 0.00222 0.00044 0.00617 0.00669 2.83830 R13 2.10112 -0.00033 -0.00263 0.00038 -0.00225 2.09886 R14 2.09606 -0.00003 0.00214 -0.00323 -0.00108 2.09498 R15 2.10048 -0.00071 -0.00134 -0.00026 -0.00161 2.09887 R16 2.09051 0.00007 0.00199 0.00020 0.00219 2.09270 A1 1.84873 0.00011 0.00139 0.00702 0.00831 1.85703 A2 1.91419 0.00008 0.00278 -0.00505 -0.00214 1.91205 A3 1.91850 -0.00033 -0.00165 -0.00919 -0.01072 1.90778 A4 1.92306 0.00051 -0.00288 0.00642 0.00384 1.92690 A5 1.92497 -0.00007 0.00033 -0.00043 0.00021 1.92517 A6 1.93265 -0.00029 0.00009 0.00131 0.00064 1.93329 A7 1.92163 0.00070 -0.00119 0.00691 0.00599 1.92762 A8 1.92156 -0.00019 -0.00025 -0.00909 -0.00892 1.91263 A9 1.92012 -0.00021 0.00397 0.01105 0.01385 1.93397 A10 1.85698 -0.00004 0.00157 -0.00048 0.00091 1.85789 A11 1.92287 0.00013 -0.00188 0.00178 0.00020 1.92306 A12 1.91984 -0.00038 -0.00237 -0.01070 -0.01279 1.90705 A13 2.12700 -0.00040 -0.00123 -0.00328 -0.00404 2.12295 A14 2.01090 -0.00021 -0.00112 -0.00496 -0.00564 2.00526 A15 2.14514 0.00061 0.00234 0.00815 0.00956 2.15471 A16 2.12689 -0.00111 0.00050 -0.00554 -0.00462 2.12226 A17 2.15263 0.00119 -0.00260 0.00424 0.00080 2.15342 A18 2.00357 -0.00009 0.00215 0.00120 0.00376 2.00733 A19 1.97852 -0.00141 0.00125 -0.01552 -0.01510 1.96343 A20 1.92029 0.00004 0.00068 -0.00718 -0.00647 1.91382 A21 1.91425 0.00010 -0.00285 0.00649 0.00398 1.91823 A22 1.89064 0.00064 0.00421 -0.00298 0.00124 1.89188 A23 1.91404 0.00071 -0.00201 0.01220 0.01051 1.92455 A24 1.84093 0.00003 -0.00132 0.00867 0.00725 1.84817 A25 1.94470 0.00065 0.00150 0.01578 0.01620 1.96090 A26 1.91820 -0.00017 0.00041 -0.00191 -0.00143 1.91677 A27 1.91958 0.00006 -0.00330 -0.00037 -0.00314 1.91644 A28 1.89768 -0.00033 0.00254 -0.00557 -0.00274 1.89493 A29 1.93239 -0.00041 -0.00249 -0.00843 -0.01060 1.92179 A30 1.84874 0.00017 0.00146 -0.00046 0.00084 1.84958 D1 1.06231 0.00028 -0.00469 0.01187 0.00719 1.06951 D2 3.10437 0.00054 -0.00363 0.00998 0.00651 3.11088 D3 -1.06017 -0.00020 -0.00417 -0.00208 -0.00632 -1.06648 D4 -0.96618 -0.00020 -0.00636 0.00259 -0.00387 -0.97004 D5 1.07587 0.00006 -0.00530 0.00070 -0.00455 1.07132 D6 -3.08866 -0.00068 -0.00584 -0.01137 -0.01738 -3.10604 D7 -3.10057 -0.00027 -0.00486 -0.00212 -0.00718 -3.10775 D8 -1.05852 -0.00001 -0.00380 -0.00401 -0.00787 -1.06639 D9 1.06013 -0.00075 -0.00434 -0.01608 -0.02069 1.03944 D10 1.39973 0.00007 0.00009 -0.06031 -0.06020 1.33953 D11 -2.76352 -0.00006 0.00682 -0.08013 -0.07343 -2.83695 D12 -0.74603 0.00006 0.00396 -0.07003 -0.06610 -0.81213 D13 -2.85132 -0.00003 0.00101 -0.05745 -0.05632 -2.90764 D14 -0.73138 -0.00015 0.00773 -0.07728 -0.06955 -0.80093 D15 1.28611 -0.00003 0.00487 -0.06718 -0.06222 1.22388 D16 -0.71804 0.00037 -0.00236 -0.04874 -0.05089 -0.76892 D17 1.40190 0.00025 0.00437 -0.06856 -0.06412 1.33778 D18 -2.86380 0.00037 0.00151 -0.05846 -0.05679 -2.92059 D19 -0.86487 0.00069 0.01025 0.06902 0.07937 -0.78550 D20 1.23984 0.00058 0.01466 0.07103 0.08561 1.32546 D21 -3.01451 0.00072 0.01474 0.06915 0.08397 -2.93053 D22 -2.98662 -0.00013 0.01034 0.05199 0.06247 -2.92414 D23 -0.88190 -0.00024 0.01475 0.05400 0.06871 -0.81319 D24 1.14693 -0.00010 0.01484 0.05212 0.06707 1.21400 D25 1.25481 0.00006 0.01099 0.05791 0.06883 1.32364 D26 -2.92367 -0.00005 0.01540 0.05992 0.07507 -2.84859 D27 -0.89483 0.00009 0.01549 0.05803 0.07343 -0.82140 D28 0.00747 0.00008 0.00041 -0.00085 -0.00063 0.00684 D29 3.13309 -0.00014 0.00349 -0.00836 -0.00517 3.12791 D30 3.12992 0.00028 -0.00046 -0.00682 -0.00746 3.12246 D31 -0.02765 0.00006 0.00263 -0.01433 -0.01201 -0.03966 D32 -2.79665 -0.00010 -0.01107 -0.06076 -0.07213 -2.86878 D33 1.36982 -0.00007 -0.01417 -0.06469 -0.07886 1.29095 D34 -0.65434 0.00014 -0.01604 -0.05614 -0.07241 -0.72675 D35 0.36292 -0.00028 -0.01025 -0.05516 -0.06572 0.29720 D36 -1.75380 -0.00026 -0.01335 -0.05908 -0.07245 -1.82625 D37 2.50523 -0.00004 -0.01522 -0.05054 -0.06600 2.43923 D38 0.20795 0.00029 0.00418 0.06898 0.07309 0.28104 D39 -1.92853 0.00071 -0.00045 0.09065 0.09031 -1.83822 D40 2.35383 -0.00005 -0.00015 0.07555 0.07535 2.42917 D41 -2.94859 0.00008 0.00705 0.06189 0.06875 -2.87984 D42 1.19812 0.00050 0.00242 0.08356 0.08596 1.28408 D43 -0.80271 -0.00026 0.00272 0.06846 0.07100 -0.73171 Item Value Threshold Converged? Maximum Force 0.004484 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.183955 0.001800 NO RMS Displacement 0.047094 0.001200 NO Predicted change in Energy=-2.312477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287221 1.230762 0.304617 2 1 0 0.184890 1.175647 1.405434 3 1 0 -0.165764 0.306635 -0.097468 4 6 0 1.775790 1.304937 -0.070501 5 1 0 2.306663 0.399171 0.275188 6 1 0 1.880056 1.328074 -1.171755 7 6 0 1.581456 3.784854 0.339378 8 1 0 2.099910 4.728045 0.498445 9 6 0 0.282288 3.742732 0.029620 10 1 0 -0.307173 4.651048 -0.081957 11 6 0 -0.467978 2.464758 -0.214887 12 6 0 2.426727 2.560667 0.526435 13 1 0 -0.641819 2.363847 -1.307218 14 1 0 -1.473537 2.514946 0.249181 15 1 0 2.601179 2.413968 1.613469 16 1 0 3.426261 2.715573 0.075553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106937 0.000000 3 H 1.104934 1.771117 0.000000 4 C 1.536897 2.173951 2.183339 0.000000 5 H 2.184160 2.526319 2.502065 1.105322 0.000000 6 H 2.173998 3.088483 2.526422 1.106421 1.771581 7 C 2.863500 3.145605 3.916837 2.521062 3.463075 8 H 3.943906 4.136358 5.003724 3.485172 4.339555 9 C 2.526982 2.914151 3.467515 2.860668 3.916350 10 H 3.493007 3.812200 4.346741 3.941488 5.003813 11 C 1.537190 2.171056 2.182341 2.529926 3.493630 12 C 2.528900 2.777904 3.491550 1.535223 2.179359 13 H 2.178304 3.074695 2.433565 2.914720 3.880400 14 H 2.180016 2.425082 2.589801 3.482018 4.332100 15 H 2.909892 2.723080 3.876097 2.178754 2.436625 16 H 3.480044 3.827067 4.328460 2.176070 2.580518 6 7 8 9 10 6 H 0.000000 7 C 2.899733 0.000000 8 H 3.794432 1.087983 0.000000 9 C 3.134763 1.336249 2.119998 0.000000 10 H 4.124777 2.120079 2.477266 1.088555 0.000000 11 C 2.778652 2.500008 3.496479 1.501965 2.196223 12 C 2.168407 1.499368 2.192058 2.498544 3.494859 13 H 2.729657 3.110223 4.045607 2.131298 2.616207 14 H 3.830706 3.309650 4.210637 2.153737 2.456214 15 H 3.075168 2.131307 2.617155 3.106678 4.041968 16 H 2.423156 2.148551 2.447057 3.307829 4.208254 11 12 13 14 15 11 C 0.000000 12 C 2.989661 0.000000 13 H 1.110671 3.580083 0.000000 14 H 1.108615 3.910373 1.771147 0.000000 15 H 3.572840 1.110673 4.364626 4.298230 0.000000 16 H 3.913101 1.107411 4.311038 4.906977 1.771132 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 -0.708981 1.190800 -0.310796 2 1 0 -0.622495 1.212983 -1.414125 3 1 0 -1.262006 2.103000 -0.022812 4 6 0 0.694583 1.195045 0.315338 5 1 0 1.239347 2.115226 0.035630 6 1 0 0.608612 1.204896 1.418371 7 6 0 0.675791 -1.300863 -0.039404 8 1 0 1.252209 -2.222868 -0.076263 9 6 0 -0.657920 -1.310869 0.042305 10 1 0 -1.219949 -2.242285 0.081549 11 6 0 -1.490956 -0.063069 0.112620 12 6 0 1.489601 -0.044135 -0.119734 13 1 0 -1.854208 0.057589 1.155251 14 1 0 -2.398711 -0.171474 -0.514482 15 1 0 1.842365 0.082635 -1.165240 16 1 0 2.402126 -0.141153 0.500142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7174657 4.5406183 2.5470210 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4684805071 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003205 -0.000816 0.004404 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615379834790E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000989271 0.000318071 0.000338425 2 1 0.000096589 -0.000380134 0.000112374 3 1 0.000216634 0.000421338 -0.000064663 4 6 -0.001238661 -0.001028601 -0.000137918 5 1 -0.000484362 0.000276827 -0.000058212 6 1 -0.000116173 -0.000524738 -0.000467428 7 6 0.000237407 0.000896555 0.000866796 8 1 0.000164230 0.000403290 -0.000028922 9 6 -0.001415670 -0.000546733 -0.000370030 10 1 -0.000137798 -0.000156188 -0.000153525 11 6 0.000125972 0.000317272 -0.000559139 12 6 0.000629994 -0.000066412 0.000580717 13 1 -0.000240934 0.000047242 -0.000074596 14 1 0.000747598 0.000025027 0.000021766 15 1 0.000164991 0.000046316 0.000074138 16 1 0.000260910 -0.000049132 -0.000079782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001415670 RMS 0.000483841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001297853 RMS 0.000336726 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -1.91D-04 DEPred=-2.31D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 2.2764D+00 1.1811D+00 Trust test= 8.25D-01 RLast= 3.94D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00101 0.00304 0.00736 0.01570 0.01631 Eigenvalues --- 0.02988 0.03291 0.04011 0.04673 0.04948 Eigenvalues --- 0.05094 0.05519 0.05700 0.07281 0.08351 Eigenvalues --- 0.08407 0.09410 0.09981 0.11164 0.11735 Eigenvalues --- 0.12327 0.16057 0.16351 0.18470 0.18581 Eigenvalues --- 0.20732 0.28644 0.29178 0.30754 0.31363 Eigenvalues --- 0.32230 0.32737 0.32852 0.32952 0.33076 Eigenvalues --- 0.33859 0.34626 0.35851 0.36511 0.38459 Eigenvalues --- 0.44839 0.63503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.91123559D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83008 0.30398 -0.13406 Iteration 1 RMS(Cart)= 0.00495506 RMS(Int)= 0.00002911 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00002403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09181 0.00012 -0.00030 0.00024 -0.00006 2.09174 R2 2.08802 -0.00042 0.00074 -0.00152 -0.00078 2.08724 R3 2.90432 -0.00129 -0.00251 -0.00236 -0.00487 2.89945 R4 2.90487 0.00003 -0.00108 0.00181 0.00074 2.90561 R5 2.08876 -0.00048 0.00006 -0.00103 -0.00096 2.08779 R6 2.09083 0.00044 0.00050 0.00034 0.00084 2.09168 R7 2.90115 0.00130 -0.00051 0.00307 0.00252 2.90367 R8 2.05599 0.00042 -0.00005 0.00075 0.00070 2.05669 R9 2.52514 0.00111 0.00185 -0.00032 0.00154 2.52669 R10 2.83340 0.00119 0.00165 0.00026 0.00189 2.83529 R11 2.05707 -0.00004 0.00051 -0.00081 -0.00030 2.05677 R12 2.83830 -0.00068 -0.00090 -0.00115 -0.00202 2.83628 R13 2.09886 0.00011 -0.00104 -0.00015 -0.00118 2.09768 R14 2.09498 -0.00067 0.00134 -0.00163 -0.00029 2.09469 R15 2.09887 0.00009 -0.00045 -0.00039 -0.00085 2.09802 R16 2.09270 0.00026 0.00070 0.00029 0.00100 2.09370 A1 1.85703 0.00002 -0.00066 0.00106 0.00041 1.85745 A2 1.91205 -0.00005 0.00186 -0.00007 0.00181 1.91386 A3 1.90778 0.00017 0.00093 0.00248 0.00339 1.91117 A4 1.92690 -0.00025 -0.00220 -0.00085 -0.00310 1.92380 A5 1.92517 -0.00016 0.00014 -0.00328 -0.00313 1.92205 A6 1.93329 0.00026 -0.00006 0.00071 0.00069 1.93398 A7 1.92762 -0.00019 -0.00166 -0.00100 -0.00265 1.92497 A8 1.91263 -0.00012 0.00138 -0.00070 0.00067 1.91331 A9 1.93397 -0.00010 -0.00021 0.00153 0.00137 1.93534 A10 1.85789 -0.00008 0.00069 -0.00099 -0.00031 1.85758 A11 1.92306 0.00014 -0.00105 -0.00117 -0.00220 1.92086 A12 1.90705 0.00035 0.00090 0.00226 0.00312 1.91016 A13 2.12295 0.00019 0.00003 -0.00001 0.00000 2.12295 A14 2.00526 0.00033 0.00035 0.00040 0.00074 2.00600 A15 2.15471 -0.00052 -0.00036 -0.00020 -0.00057 2.15414 A16 2.12226 0.00023 0.00106 0.00001 0.00104 2.12330 A17 2.15342 0.00001 -0.00154 0.00150 0.00001 2.15344 A18 2.00733 -0.00024 0.00052 -0.00156 -0.00106 2.00627 A19 1.96343 0.00030 0.00324 -0.00233 0.00095 1.96438 A20 1.91382 -0.00002 0.00147 0.00219 0.00366 1.91748 A21 1.91823 -0.00012 -0.00221 -0.00131 -0.00356 1.91467 A22 1.89188 0.00009 0.00206 0.00165 0.00376 1.89564 A23 1.92455 -0.00034 -0.00287 -0.00179 -0.00473 1.91983 A24 1.84817 0.00007 -0.00194 0.00193 -0.00001 1.84817 A25 1.96090 -0.00013 -0.00194 0.00276 0.00074 1.96165 A26 1.91677 0.00005 0.00047 -0.00003 0.00045 1.91722 A27 1.91644 0.00004 -0.00125 -0.00116 -0.00241 1.91403 A28 1.89493 0.00002 0.00184 -0.00086 0.00098 1.89592 A29 1.92179 0.00011 0.00046 -0.00023 0.00026 1.92205 A30 1.84958 -0.00008 0.00064 -0.00067 -0.00002 1.84956 D1 1.06951 -0.00013 -0.00376 -0.00758 -0.01135 1.05816 D2 3.11088 -0.00041 -0.00307 -0.00980 -0.01288 3.09800 D3 -1.06648 -0.00011 -0.00118 -0.00646 -0.00767 -1.07415 D4 -0.97004 0.00001 -0.00278 -0.00833 -0.01111 -0.98116 D5 1.07132 -0.00027 -0.00209 -0.01055 -0.01264 1.05868 D6 -3.10604 0.00003 -0.00020 -0.00722 -0.00743 -3.11347 D7 -3.10775 0.00022 -0.00140 -0.00408 -0.00550 -3.11325 D8 -1.06639 -0.00007 -0.00072 -0.00630 -0.00703 -1.07342 D9 1.03944 0.00023 0.00117 -0.00296 -0.00182 1.03762 D10 1.33953 -0.00022 0.01028 -0.00523 0.00503 1.34456 D11 -2.83695 0.00008 0.01616 -0.00315 0.01300 -2.82395 D12 -0.81213 0.00009 0.01337 -0.00031 0.01306 -0.79908 D13 -2.90764 -0.00019 0.01011 -0.00437 0.00572 -2.90192 D14 -0.80093 0.00012 0.01599 -0.00229 0.01369 -0.78724 D15 1.22388 0.00012 0.01320 0.00055 0.01374 1.23763 D16 -0.76892 -0.00044 0.00738 -0.00721 0.00013 -0.76880 D17 1.33778 -0.00013 0.01325 -0.00513 0.00810 1.34588 D18 -2.92059 -0.00013 0.01047 -0.00229 0.00815 -2.91244 D19 -0.78550 -0.00002 -0.00796 0.01412 0.00615 -0.77935 D20 1.32546 -0.00006 -0.00664 0.01484 0.00821 1.33366 D21 -2.93053 -0.00010 -0.00631 0.01334 0.00704 -2.92349 D22 -2.92414 0.00018 -0.00503 0.01514 0.01009 -2.91406 D23 -0.81319 0.00015 -0.00371 0.01586 0.01215 -0.80104 D24 1.21400 0.00010 -0.00339 0.01436 0.01098 1.22499 D25 1.32364 -0.00001 -0.00576 0.01568 0.00990 1.33354 D26 -2.84859 -0.00004 -0.00444 0.01641 0.01196 -2.83663 D27 -0.82140 -0.00008 -0.00412 0.01491 0.01080 -0.81060 D28 0.00684 -0.00013 0.00033 0.00021 0.00056 0.00741 D29 3.12791 -0.00009 0.00276 -0.00283 -0.00003 3.12789 D30 3.12246 -0.00001 0.00102 0.00954 0.01058 3.13303 D31 -0.03966 0.00004 0.00346 0.00649 0.00999 -0.02967 D32 -2.86878 -0.00005 0.00628 -0.00797 -0.00164 -2.87041 D33 1.29095 -0.00003 0.00575 -0.00913 -0.00337 1.28758 D34 -0.72675 -0.00001 0.00365 -0.00770 -0.00404 -0.73079 D35 0.29720 -0.00017 0.00564 -0.01671 -0.01103 0.28617 D36 -1.82625 -0.00015 0.00510 -0.01787 -0.01277 -1.83902 D37 2.43923 -0.00013 0.00300 -0.01645 -0.01343 2.42579 D38 0.28104 -0.00003 -0.01016 0.00538 -0.00479 0.27625 D39 -1.83822 -0.00026 -0.01559 0.00299 -0.01263 -1.85086 D40 2.42917 -0.00021 -0.01288 0.00072 -0.01217 2.41700 D41 -2.87984 0.00002 -0.00788 0.00253 -0.00532 -2.88516 D42 1.28408 -0.00022 -0.01330 0.00014 -0.01316 1.27092 D43 -0.73171 -0.00016 -0.01059 -0.00213 -0.01271 -0.74442 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.015242 0.001800 NO RMS Displacement 0.004954 0.001200 NO Predicted change in Energy=-2.805322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288177 1.231146 0.303554 2 1 0 0.182525 1.169677 1.403687 3 1 0 -0.162946 0.309651 -0.105473 4 6 0 1.774809 1.304457 -0.068858 5 1 0 2.303059 0.400257 0.283254 6 1 0 1.881733 1.320518 -1.170432 7 6 0 1.580166 3.786358 0.344659 8 1 0 2.097951 4.730306 0.503941 9 6 0 0.281755 3.743339 0.028399 10 1 0 -0.307896 4.650589 -0.089128 11 6 0 -0.466704 2.465624 -0.216423 12 6 0 2.427415 2.561569 0.526779 13 1 0 -0.648547 2.364913 -1.306831 14 1 0 -1.468648 2.516934 0.254922 15 1 0 2.608735 2.413958 1.612107 16 1 0 3.424586 2.716366 0.069378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106902 0.000000 3 H 1.104521 1.771033 0.000000 4 C 1.534321 2.172998 2.178502 0.000000 5 H 2.179573 2.518738 2.498099 1.104813 0.000000 6 H 2.172566 3.088065 2.517281 1.106867 1.771327 7 C 2.863571 3.149914 3.915169 2.523631 3.462951 8 H 3.944561 4.142037 5.002522 3.488403 4.340518 9 C 2.527226 2.919760 3.464952 2.861261 3.914949 10 H 3.493150 3.819130 4.343388 3.941404 5.002107 11 C 1.537582 2.173875 2.180091 2.528727 3.490989 12 C 2.529071 2.783138 3.490107 1.536558 2.178541 13 H 2.180876 3.076715 2.429645 2.920581 3.885901 14 H 2.177625 2.420978 2.589756 3.477778 4.325147 15 H 2.914849 2.734624 3.880773 2.179924 2.431929 16 H 3.478187 3.831916 4.323567 2.175859 2.582233 6 7 8 9 10 6 H 0.000000 7 C 2.909778 0.000000 8 H 3.804855 1.088351 0.000000 9 C 3.141208 1.337065 2.121040 0.000000 10 H 4.129535 2.121283 2.479149 1.088394 0.000000 11 C 2.781466 2.499766 3.496450 1.500895 2.194424 12 C 2.172211 1.500369 2.193738 2.499765 3.496465 13 H 2.740745 3.116903 4.051818 2.132688 2.612118 14 H 3.832505 3.303749 4.204955 2.149254 2.453202 15 H 3.076794 2.132572 2.618091 3.112912 4.050117 16 H 2.421965 2.150011 2.450461 3.306621 4.206870 11 12 13 14 15 11 C 0.000000 12 C 2.989562 0.000000 13 H 1.110045 3.586411 0.000000 14 H 1.108463 3.905791 1.770522 0.000000 15 H 3.578340 1.110226 4.374070 4.298558 0.000000 16 H 3.909820 1.107938 4.313685 4.900810 1.771179 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 -0.703632 1.193239 -0.310894 2 1 0 -0.619108 1.220723 -1.414222 3 1 0 -1.253106 2.105187 -0.016965 4 6 0 0.697568 1.193565 0.314230 5 1 0 1.244583 2.109808 0.028076 6 1 0 0.612344 1.211523 1.417665 7 6 0 0.670844 -1.304550 -0.042733 8 1 0 1.243449 -2.229400 -0.078556 9 6 0 -0.663427 -1.308683 0.043563 10 1 0 -1.230067 -2.236864 0.088301 11 6 0 -1.490403 -0.058073 0.112623 12 6 0 1.490285 -0.049939 -0.117403 13 1 0 -1.862256 0.063856 1.151401 14 1 0 -2.392773 -0.164771 -0.522228 15 1 0 1.851426 0.076251 -1.159639 16 1 0 2.398107 -0.149663 0.509846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7137594 4.5420032 2.5459983 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4574785519 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000113 0.000408 0.001807 Ang= 0.21 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) = -0.618114175100E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162226 0.000388031 -0.000198705 2 1 0.000014628 -0.000093750 0.000028427 3 1 -0.000146767 -0.000044053 0.000040262 4 6 0.000201797 -0.000364395 0.000056772 5 1 -0.000051421 -0.000053161 -0.000097134 6 1 -0.000013644 -0.000197823 -0.000148276 7 6 -0.000155045 0.000408337 -0.000021587 8 1 0.000023141 0.000097969 0.000126279 9 6 0.000231285 -0.000168894 -0.000244683 10 1 -0.000064340 0.000006663 0.000057048 11 6 -0.000369258 -0.000023998 0.000458767 12 6 0.000156458 0.000044185 -0.000010125 13 1 0.000037542 -0.000047951 -0.000176330 14 1 0.000239458 -0.000068426 -0.000071107 15 1 0.000074560 0.000012047 0.000137134 16 1 -0.000016168 0.000105220 0.000063257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458767 RMS 0.000169959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000540327 RMS 0.000105055 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 DE= -2.73D-05 DEPred=-2.81D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 2.2764D+00 1.9312D-01 Trust test= 9.75D-01 RLast= 6.44D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00100 0.00294 0.00736 0.01608 0.01637 Eigenvalues --- 0.02994 0.03379 0.04320 0.04749 0.04933 Eigenvalues --- 0.05113 0.05510 0.05662 0.07274 0.08361 Eigenvalues --- 0.08447 0.09395 0.10008 0.11141 0.11723 Eigenvalues --- 0.12334 0.16017 0.16349 0.18501 0.18567 Eigenvalues --- 0.20575 0.28562 0.29728 0.30803 0.31186 Eigenvalues --- 0.31940 0.32773 0.32877 0.33013 0.33219 Eigenvalues --- 0.33955 0.34788 0.35893 0.37037 0.38024 Eigenvalues --- 0.42866 0.63218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.92296637D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11969 -0.08586 -0.06457 0.03073 Iteration 1 RMS(Cart)= 0.00269639 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09174 0.00003 0.00006 0.00006 0.00013 2.09187 R2 2.08724 0.00008 -0.00025 0.00041 0.00015 2.08739 R3 2.89945 0.00025 -0.00006 0.00059 0.00054 2.89998 R4 2.90561 -0.00017 0.00031 -0.00051 -0.00020 2.90541 R5 2.08779 -0.00001 -0.00014 -0.00019 -0.00033 2.08747 R6 2.09168 0.00014 -0.00001 0.00038 0.00037 2.09205 R7 2.90367 0.00054 0.00045 0.00061 0.00107 2.90474 R8 2.05669 0.00011 0.00010 0.00020 0.00030 2.05698 R9 2.52669 -0.00001 -0.00020 0.00007 -0.00013 2.52656 R10 2.83529 0.00033 -0.00011 0.00105 0.00094 2.83623 R11 2.05677 0.00003 -0.00014 0.00025 0.00011 2.05687 R12 2.83628 0.00005 -0.00007 0.00001 -0.00006 2.83622 R13 2.09768 0.00017 0.00011 0.00027 0.00037 2.09805 R14 2.09469 -0.00025 -0.00034 -0.00055 -0.00088 2.09381 R15 2.09802 0.00014 0.00001 0.00023 0.00024 2.09826 R16 2.09370 -0.00003 -0.00005 -0.00008 -0.00014 2.09356 A1 1.85745 -0.00003 0.00016 -0.00076 -0.00061 1.85684 A2 1.91386 -0.00004 -0.00020 -0.00041 -0.00061 1.91324 A3 1.91117 0.00000 0.00025 -0.00010 0.00015 1.91131 A4 1.92380 0.00002 0.00012 0.00028 0.00040 1.92420 A5 1.92205 -0.00007 -0.00041 -0.00004 -0.00045 1.92160 A6 1.93398 0.00011 0.00009 0.00096 0.00104 1.93502 A7 1.92497 0.00004 0.00003 -0.00022 -0.00018 1.92478 A8 1.91331 -0.00002 -0.00019 0.00022 0.00003 1.91334 A9 1.93534 -0.00019 0.00014 -0.00025 -0.00012 1.93522 A10 1.85758 -0.00010 -0.00020 -0.00059 -0.00079 1.85679 A11 1.92086 0.00013 -0.00002 0.00004 0.00001 1.92088 A12 1.91016 0.00013 0.00023 0.00079 0.00103 1.91120 A13 2.12295 0.00007 0.00001 0.00005 0.00007 2.12301 A14 2.00600 0.00008 0.00004 0.00016 0.00020 2.00620 A15 2.15414 -0.00015 -0.00003 -0.00024 -0.00028 2.15386 A16 2.12330 -0.00004 -0.00009 0.00014 0.00005 2.12335 A17 2.15344 0.00016 0.00035 0.00020 0.00053 2.15397 A18 2.00627 -0.00012 -0.00027 -0.00027 -0.00053 2.00574 A19 1.96438 0.00003 -0.00055 0.00006 -0.00050 1.96388 A20 1.91748 -0.00007 0.00014 -0.00059 -0.00045 1.91703 A21 1.91467 -0.00003 0.00006 0.00010 0.00017 1.91484 A22 1.89564 0.00003 -0.00003 0.00014 0.00010 1.89573 A23 1.91983 -0.00001 0.00004 0.00002 0.00007 1.91990 A24 1.84817 0.00004 0.00041 0.00028 0.00068 1.84885 A25 1.96165 0.00004 0.00045 0.00092 0.00138 1.96302 A26 1.91722 0.00001 -0.00005 -0.00078 -0.00083 1.91640 A27 1.91403 0.00008 0.00001 0.00033 0.00034 1.91437 A28 1.89592 -0.00003 -0.00029 0.00032 0.00003 1.89594 A29 1.92205 -0.00007 -0.00002 -0.00072 -0.00075 1.92130 A30 1.84956 -0.00003 -0.00015 -0.00013 -0.00029 1.84927 D1 1.05816 0.00000 -0.00053 -0.00193 -0.00246 1.05570 D2 3.09800 -0.00010 -0.00087 -0.00264 -0.00351 3.09448 D3 -1.07415 -0.00007 -0.00062 -0.00167 -0.00227 -1.07643 D4 -0.98116 0.00004 -0.00067 -0.00092 -0.00160 -0.98275 D5 1.05868 -0.00006 -0.00101 -0.00164 -0.00265 1.05604 D6 -3.11347 -0.00003 -0.00076 -0.00066 -0.00141 -3.11488 D7 -3.11325 0.00004 -0.00030 -0.00171 -0.00201 -3.11526 D8 -1.07342 -0.00006 -0.00064 -0.00242 -0.00306 -1.07647 D9 1.03762 -0.00003 -0.00038 -0.00144 -0.00182 1.03580 D10 1.34456 -0.00001 -0.00145 0.00001 -0.00143 1.34313 D11 -2.82395 0.00001 -0.00177 -0.00020 -0.00197 -2.82591 D12 -0.79908 0.00000 -0.00116 -0.00014 -0.00130 -0.80038 D13 -2.90192 -0.00008 -0.00135 -0.00100 -0.00234 -2.90426 D14 -0.78724 -0.00007 -0.00167 -0.00120 -0.00287 -0.79012 D15 1.23763 -0.00008 -0.00106 -0.00115 -0.00221 1.23541 D16 -0.76880 -0.00003 -0.00142 -0.00003 -0.00144 -0.77024 D17 1.34588 -0.00001 -0.00174 -0.00023 -0.00197 1.34391 D18 -2.91244 -0.00002 -0.00113 -0.00018 -0.00131 -2.91375 D19 -0.77935 0.00004 0.00215 0.00294 0.00510 -0.77425 D20 1.33366 0.00004 0.00207 0.00341 0.00548 1.33914 D21 -2.92349 0.00005 0.00186 0.00300 0.00485 -2.91864 D22 -2.91406 0.00003 0.00204 0.00336 0.00540 -2.90866 D23 -0.80104 0.00002 0.00195 0.00383 0.00578 -0.79526 D24 1.22499 0.00003 0.00175 0.00341 0.00516 1.23015 D25 1.33354 -0.00001 0.00215 0.00359 0.00575 1.33928 D26 -2.83663 -0.00002 0.00207 0.00406 0.00612 -2.83051 D27 -0.81060 0.00000 0.00186 0.00364 0.00550 -0.80510 D28 0.00741 0.00001 0.00000 0.00054 0.00053 0.00794 D29 3.12789 0.00013 -0.00061 0.00461 0.00399 3.13188 D30 3.13303 -0.00005 0.00107 -0.00177 -0.00070 3.13233 D31 -0.02967 0.00008 0.00046 0.00231 0.00277 -0.02690 D32 -2.87041 -0.00004 -0.00127 -0.00523 -0.00651 -2.87692 D33 1.28758 -0.00006 -0.00132 -0.00506 -0.00638 1.28120 D34 -0.73079 0.00004 -0.00095 -0.00469 -0.00564 -0.73644 D35 0.28617 0.00001 -0.00228 -0.00307 -0.00536 0.28082 D36 -1.83902 0.00000 -0.00233 -0.00290 -0.00523 -1.84425 D37 2.42579 0.00009 -0.00196 -0.00253 -0.00449 2.42130 D38 0.27625 -0.00009 0.00138 -0.00075 0.00063 0.27689 D39 -1.85086 -0.00005 0.00160 -0.00014 0.00147 -1.84939 D40 2.41700 -0.00011 0.00111 -0.00056 0.00055 2.41755 D41 -2.88516 0.00002 0.00082 0.00308 0.00389 -2.88127 D42 1.27092 0.00007 0.00103 0.00369 0.00473 1.27564 D43 -0.74442 0.00000 0.00054 0.00327 0.00381 -0.74060 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.010717 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-2.605034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287749 1.231836 0.303306 2 1 0 0.181952 1.171042 1.403530 3 1 0 -0.164424 0.310298 -0.104680 4 6 0 1.774994 1.303185 -0.068209 5 1 0 2.302157 0.399747 0.286932 6 1 0 1.882902 1.314932 -1.169938 7 6 0 1.579614 3.787019 0.345863 8 1 0 2.096079 4.731107 0.509612 9 6 0 0.281570 3.743524 0.028455 10 1 0 -0.309230 4.650470 -0.086128 11 6 0 -0.466729 2.466005 -0.217676 12 6 0 2.428044 2.561976 0.524852 13 1 0 -0.646386 2.365012 -1.308621 14 1 0 -1.468884 2.517246 0.252126 15 1 0 2.613207 2.414150 1.609629 16 1 0 3.423556 2.718116 0.064480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106969 0.000000 3 H 1.104601 1.770749 0.000000 4 C 1.534605 2.172846 2.179105 0.000000 5 H 2.179559 2.517331 2.499076 1.104639 0.000000 6 H 2.172986 3.088150 2.517063 1.107063 1.770822 7 C 2.863509 3.148881 3.915640 2.525679 3.463979 8 H 3.944302 4.139690 5.003076 3.491077 4.341973 9 C 2.526689 2.918633 3.464632 2.862675 3.915409 10 H 3.492149 3.816643 4.342626 3.943174 5.002715 11 C 1.537476 2.173942 2.179731 2.529785 3.491530 12 C 2.529667 2.784187 3.491024 1.537123 2.178919 13 H 2.180598 3.076926 2.429735 2.920476 3.886125 14 H 2.177306 2.421417 2.588348 3.478405 4.325016 15 H 2.917551 2.738393 3.883334 2.179905 2.429836 16 H 3.478413 3.833340 4.324327 2.176555 2.584929 6 7 8 9 10 6 H 0.000000 7 C 2.915622 0.000000 8 H 3.812687 1.088509 0.000000 9 C 3.146183 1.336995 2.121149 0.000000 10 H 4.135928 2.121295 2.479298 1.088451 0.000000 11 C 2.784338 2.500034 3.496801 1.500862 2.194082 12 C 2.173617 1.500867 2.194439 2.499963 3.496823 13 H 2.742116 3.116809 4.052837 2.132878 2.613710 14 H 3.834358 3.303702 4.204336 2.148924 2.451501 15 H 3.076950 2.133117 2.616438 3.115105 4.051834 16 H 2.422050 2.149850 2.452034 3.305274 4.205992 11 12 13 14 15 11 C 0.000000 12 C 2.990027 0.000000 13 H 1.110243 3.585044 0.000000 14 H 1.107996 3.906716 1.770765 0.000000 15 H 3.581583 1.110351 4.375334 4.303129 0.000000 16 H 3.908643 1.107866 4.309817 4.900157 1.771030 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 -0.700284 1.194661 -0.311540 2 1 0 -0.615748 1.220591 -1.414972 3 1 0 -1.247783 2.108448 -0.019337 4 6 0 0.701583 1.192934 0.312782 5 1 0 1.250934 2.106425 0.022996 6 1 0 0.617177 1.216119 1.416379 7 6 0 0.666537 -1.307257 -0.043410 8 1 0 1.235746 -2.234220 -0.083325 9 6 0 -0.667596 -1.306672 0.044026 10 1 0 -1.237753 -2.232885 0.086152 11 6 0 -1.490744 -0.053612 0.113693 12 6 0 1.490489 -0.054854 -0.115470 13 1 0 -1.860197 0.070431 1.153287 14 1 0 -2.393901 -0.157750 -0.519646 15 1 0 1.855731 0.070019 -1.156568 16 1 0 2.395878 -0.158380 0.514546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115737 4.5409477 2.5447897 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4425521805 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000262 0.000001 0.001541 Ang= 0.18 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) = -0.618452607313E-02 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040918 0.000233885 -0.000120065 2 1 0.000005760 -0.000054654 0.000016956 3 1 -0.000067293 -0.000033866 0.000020109 4 6 0.000034178 0.000030362 0.000007221 5 1 -0.000006829 -0.000082028 -0.000039491 6 1 -0.000028884 -0.000073637 0.000003821 7 6 0.000009311 0.000035207 0.000034313 8 1 0.000026583 -0.000019384 0.000027335 9 6 0.000080424 -0.000065970 -0.000049588 10 1 -0.000015371 0.000025383 -0.000005587 11 6 0.000006410 -0.000058746 0.000187587 12 6 -0.000068707 0.000030116 -0.000063469 13 1 0.000010301 -0.000017314 -0.000092767 14 1 0.000044885 -0.000063049 -0.000010307 15 1 0.000029717 0.000056617 0.000067647 16 1 -0.000019569 0.000057078 0.000016285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233885 RMS 0.000063158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170843 RMS 0.000036755 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -3.38D-06 DEPred=-2.61D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 2.2764D+00 7.5796D-02 Trust test= 1.30D+00 RLast= 2.53D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00095 0.00285 0.00726 0.01626 0.01640 Eigenvalues --- 0.02916 0.03443 0.04208 0.04746 0.04895 Eigenvalues --- 0.05050 0.05496 0.05635 0.07239 0.08327 Eigenvalues --- 0.08410 0.09457 0.09847 0.11256 0.11425 Eigenvalues --- 0.12334 0.16114 0.16311 0.18246 0.18643 Eigenvalues --- 0.20528 0.27965 0.29310 0.30069 0.31129 Eigenvalues --- 0.31887 0.32780 0.32878 0.33130 0.33147 Eigenvalues --- 0.33956 0.34796 0.35914 0.36609 0.37770 Eigenvalues --- 0.44052 0.63380 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.87628871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21788 -0.17784 -0.02491 -0.02714 0.01202 Iteration 1 RMS(Cart)= 0.00167176 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09187 0.00002 0.00005 0.00005 0.00011 2.09197 R2 2.08739 0.00005 -0.00006 0.00020 0.00014 2.08753 R3 2.89998 0.00001 0.00015 -0.00021 -0.00007 2.89992 R4 2.90541 -0.00017 0.00008 -0.00056 -0.00047 2.90494 R5 2.08747 0.00005 -0.00012 0.00016 0.00004 2.08751 R6 2.09205 -0.00001 0.00007 -0.00006 0.00001 2.09205 R7 2.90474 0.00012 0.00038 -0.00011 0.00027 2.90501 R8 2.05698 0.00000 0.00010 -0.00006 0.00004 2.05702 R9 2.52656 -0.00003 -0.00013 0.00003 -0.00010 2.52645 R10 2.83623 -0.00007 0.00013 -0.00022 -0.00008 2.83614 R11 2.05687 0.00003 -0.00003 0.00014 0.00011 2.05698 R12 2.83622 0.00002 -0.00001 0.00002 0.00001 2.83622 R13 2.09805 0.00009 0.00013 0.00019 0.00031 2.09837 R14 2.09381 -0.00005 -0.00032 -0.00002 -0.00035 2.09346 R15 2.09826 0.00006 0.00006 0.00013 0.00019 2.09845 R16 2.09356 -0.00002 -0.00005 -0.00001 -0.00006 2.09350 A1 1.85684 -0.00002 -0.00006 -0.00045 -0.00051 1.85633 A2 1.91324 -0.00001 -0.00023 0.00001 -0.00021 1.91303 A3 1.91131 0.00002 0.00009 0.00036 0.00045 1.91176 A4 1.92420 0.00002 0.00016 0.00019 0.00036 1.92456 A5 1.92160 -0.00002 -0.00024 0.00009 -0.00014 1.92146 A6 1.93502 0.00001 0.00026 -0.00021 0.00004 1.93506 A7 1.92478 -0.00001 0.00000 -0.00010 -0.00010 1.92469 A8 1.91334 -0.00002 -0.00009 -0.00025 -0.00034 1.91300 A9 1.93522 -0.00004 0.00005 -0.00009 -0.00005 1.93517 A10 1.85679 -0.00003 -0.00025 -0.00036 -0.00060 1.85619 A11 1.92088 0.00006 0.00001 0.00048 0.00049 1.92137 A12 1.91120 0.00004 0.00027 0.00030 0.00058 1.91177 A13 2.12301 0.00006 0.00001 0.00026 0.00028 2.12329 A14 2.00620 -0.00002 0.00004 -0.00028 -0.00024 2.00596 A15 2.15386 -0.00004 -0.00005 0.00002 -0.00004 2.15382 A16 2.12335 -0.00001 -0.00004 0.00008 0.00004 2.12339 A17 2.15397 0.00002 0.00026 -0.00026 -0.00002 2.15396 A18 2.00574 -0.00001 -0.00020 0.00018 -0.00002 2.00572 A19 1.96388 0.00002 -0.00036 0.00000 -0.00036 1.96352 A20 1.91703 -0.00002 -0.00008 -0.00013 -0.00021 1.91681 A21 1.91484 -0.00004 0.00009 -0.00027 -0.00017 1.91466 A22 1.89573 0.00000 -0.00001 -0.00005 -0.00006 1.89567 A23 1.91990 0.00003 0.00008 0.00040 0.00049 1.92039 A24 1.84885 0.00002 0.00032 0.00004 0.00036 1.84922 A25 1.96302 0.00002 0.00050 0.00015 0.00065 1.96368 A26 1.91640 0.00005 -0.00020 0.00054 0.00034 1.91673 A27 1.91437 0.00003 0.00009 0.00007 0.00016 1.91453 A28 1.89594 -0.00004 -0.00012 -0.00019 -0.00031 1.89563 A29 1.92130 -0.00005 -0.00019 -0.00054 -0.00074 1.92056 A30 1.84927 -0.00001 -0.00012 -0.00004 -0.00016 1.84911 D1 1.05570 0.00001 -0.00065 0.00063 -0.00003 1.05567 D2 3.09448 -0.00005 -0.00101 -0.00001 -0.00102 3.09347 D3 -1.07643 -0.00004 -0.00070 0.00014 -0.00055 -1.07698 D4 -0.98275 0.00003 -0.00054 0.00105 0.00051 -0.98224 D5 1.05604 -0.00003 -0.00089 0.00041 -0.00048 1.05556 D6 -3.11488 -0.00002 -0.00058 0.00057 -0.00002 -3.11489 D7 -3.11526 0.00004 -0.00053 0.00095 0.00042 -3.11484 D8 -1.07647 -0.00002 -0.00088 0.00031 -0.00057 -1.07705 D9 1.03580 -0.00001 -0.00057 0.00046 -0.00011 1.03569 D10 1.34313 0.00000 -0.00103 -0.00092 -0.00195 1.34118 D11 -2.82591 0.00001 -0.00135 -0.00107 -0.00242 -2.82833 D12 -0.80038 -0.00001 -0.00095 -0.00125 -0.00220 -0.80258 D13 -2.90426 -0.00002 -0.00118 -0.00121 -0.00239 -2.90665 D14 -0.79012 -0.00002 -0.00150 -0.00136 -0.00286 -0.79297 D15 1.23541 -0.00004 -0.00111 -0.00153 -0.00264 1.23277 D16 -0.77024 -0.00001 -0.00096 -0.00104 -0.00200 -0.77224 D17 1.34391 0.00000 -0.00129 -0.00119 -0.00248 1.34143 D18 -2.91375 -0.00002 -0.00089 -0.00137 -0.00226 -2.91600 D19 -0.77425 0.00000 0.00206 0.00055 0.00262 -0.77164 D20 1.33914 0.00000 0.00211 0.00079 0.00290 1.34204 D21 -2.91864 0.00003 0.00190 0.00110 0.00299 -2.91564 D22 -2.90866 0.00000 0.00202 0.00041 0.00244 -2.90622 D23 -0.79526 -0.00001 0.00207 0.00064 0.00271 -0.79255 D24 1.23015 0.00002 0.00186 0.00095 0.00281 1.23295 D25 1.33928 -0.00002 0.00216 0.00038 0.00254 1.34182 D26 -2.83051 -0.00003 0.00220 0.00062 0.00282 -2.82769 D27 -0.80510 0.00000 0.00199 0.00092 0.00291 -0.80219 D28 0.00794 0.00000 0.00011 0.00041 0.00052 0.00846 D29 3.13188 0.00002 0.00062 0.00043 0.00104 3.13292 D30 3.13233 0.00000 0.00018 0.00065 0.00083 3.13316 D31 -0.02690 0.00002 0.00069 0.00066 0.00135 -0.02555 D32 -2.87692 0.00000 -0.00204 -0.00092 -0.00296 -2.87988 D33 1.28120 -0.00004 -0.00203 -0.00157 -0.00360 1.27760 D34 -0.73644 0.00002 -0.00171 -0.00112 -0.00283 -0.73926 D35 0.28082 0.00000 -0.00211 -0.00115 -0.00326 0.27756 D36 -1.84425 -0.00004 -0.00210 -0.00179 -0.00389 -1.84814 D37 2.42130 0.00003 -0.00178 -0.00134 -0.00312 2.41818 D38 0.27689 -0.00002 0.00085 0.00050 0.00135 0.27824 D39 -1.84939 0.00000 0.00120 0.00070 0.00190 -1.84749 D40 2.41755 -0.00004 0.00078 0.00045 0.00123 2.41878 D41 -2.88127 0.00000 0.00133 0.00051 0.00185 -2.87942 D42 1.27564 0.00001 0.00169 0.00071 0.00240 1.27804 D43 -0.74060 -0.00002 0.00126 0.00046 0.00173 -0.73888 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006214 0.001800 NO RMS Displacement 0.001672 0.001200 NO Predicted change in Energy=-5.133089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287489 1.232343 0.303633 2 1 0 0.181850 1.172255 1.403967 3 1 0 -0.165356 0.310548 -0.103227 4 6 0 1.774749 1.302762 -0.067856 5 1 0 2.301392 0.399241 0.287914 6 1 0 1.882381 1.312726 -1.169633 7 6 0 1.579230 3.787081 0.347119 8 1 0 2.095427 4.730984 0.512900 9 6 0 0.281417 3.743541 0.029001 10 1 0 -0.309716 4.650448 -0.084709 11 6 0 -0.466434 2.466031 -0.218552 12 6 0 2.428185 2.562136 0.523910 13 1 0 -0.643744 2.364935 -1.310041 14 1 0 -1.469277 2.516627 0.249417 15 1 0 2.616106 2.414671 1.608363 16 1 0 3.422470 2.719337 0.061328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107025 0.000000 3 H 1.104676 1.770515 0.000000 4 C 1.534569 2.172699 2.179391 0.000000 5 H 2.179475 2.517059 2.499141 1.104662 0.000000 6 H 2.172707 3.087872 2.516905 1.107067 1.770443 7 C 2.863071 3.147524 3.915695 2.526316 3.464460 8 H 3.943719 4.137671 5.003099 3.491821 4.342470 9 C 2.526179 2.917526 3.464467 2.863009 3.915569 10 H 3.491548 3.815182 4.342339 3.943637 5.002949 11 C 1.537226 2.174096 2.179461 2.529585 3.491273 12 C 2.529714 2.784293 3.491332 1.537266 2.179423 13 H 2.180345 3.077325 2.430177 2.918962 3.884745 14 H 2.176822 2.422094 2.586764 3.478194 4.324668 15 H 2.919362 2.740616 3.885023 2.180352 2.429936 16 H 3.478213 3.833765 4.324561 2.176777 2.586697 6 7 8 9 10 6 H 0.000000 7 C 2.918025 0.000000 8 H 3.815861 1.088529 0.000000 9 C 3.147804 1.336942 2.121281 0.000000 10 H 4.137963 2.121320 2.479584 1.088507 0.000000 11 C 2.784169 2.499980 3.496880 1.500866 2.194118 12 C 2.174170 1.500823 2.194254 2.499853 3.496794 13 H 2.740104 3.116134 4.052698 2.132958 2.614685 14 H 3.833626 3.304088 4.204749 2.149147 2.451410 15 H 3.077320 2.132922 2.614661 3.116256 4.052855 16 H 2.421920 2.149253 2.451874 3.303975 4.204727 11 12 13 14 15 11 C 0.000000 12 C 2.989867 0.000000 13 H 1.110408 3.583157 0.000000 14 H 1.107813 3.907381 1.770995 0.000000 15 H 3.583617 1.110450 4.375635 4.306679 0.000000 16 H 3.907182 1.107833 4.305851 4.899556 1.770977 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 -0.701347 1.193499 -0.312307 2 1 0 -0.616527 1.218396 -1.415797 3 1 0 -1.250086 2.107148 -0.021722 4 6 0 0.700447 1.194058 0.312094 5 1 0 1.248684 2.107930 0.021318 6 1 0 0.615574 1.219346 1.415612 7 6 0 0.667489 -1.306805 -0.044093 8 1 0 1.237530 -2.233207 -0.085671 9 6 0 -0.666551 -1.307190 0.043953 10 1 0 -1.236143 -2.233846 0.085442 11 6 0 -1.490521 -0.054719 0.114566 12 6 0 1.490576 -0.053780 -0.114269 13 1 0 -1.857962 0.069616 1.155015 14 1 0 -2.394550 -0.159147 -0.517158 15 1 0 1.858487 0.070772 -1.154571 16 1 0 2.394433 -0.157394 0.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113429 4.5413126 2.5448624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4428992445 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000031 -0.000415 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) = -0.618503871860E-02 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021105 0.000049580 -0.000024787 2 1 -0.000009564 -0.000017395 0.000005941 3 1 -0.000022074 -0.000025599 0.000008292 4 6 0.000037832 0.000071747 0.000005596 5 1 0.000016310 -0.000030871 -0.000000186 6 1 0.000007088 -0.000008169 0.000011233 7 6 0.000017483 0.000009937 -0.000007145 8 1 0.000005533 -0.000015251 0.000005777 9 6 -0.000040172 0.000007609 -0.000026020 10 1 -0.000000029 0.000005710 0.000003585 11 6 0.000062885 -0.000006650 0.000055070 12 6 -0.000036083 -0.000045087 -0.000023743 13 1 -0.000010509 0.000004898 -0.000026044 14 1 -0.000030493 -0.000012331 0.000002801 15 1 0.000005732 0.000006337 0.000012493 16 1 0.000017167 0.000005535 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071747 RMS 0.000024905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040527 RMS 0.000011420 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -5.13D-07 DEPred=-5.13D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.46D-02 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 0 -1 1 1 1 0 -1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00102 0.00256 0.00744 0.01628 0.01650 Eigenvalues --- 0.02901 0.03471 0.04006 0.04678 0.04823 Eigenvalues --- 0.04986 0.05535 0.05625 0.07234 0.08320 Eigenvalues --- 0.08504 0.09411 0.09680 0.11198 0.11523 Eigenvalues --- 0.12337 0.16097 0.16211 0.18181 0.18654 Eigenvalues --- 0.20903 0.28218 0.28914 0.30773 0.31177 Eigenvalues --- 0.31998 0.32786 0.32872 0.33034 0.33272 Eigenvalues --- 0.33951 0.34820 0.35793 0.36831 0.38179 Eigenvalues --- 0.43846 0.63421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.39646557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02550 0.00213 -0.04391 0.01305 0.00323 Iteration 1 RMS(Cart)= 0.00033520 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09197 0.00001 0.00001 0.00003 0.00004 2.09201 R2 2.08753 0.00003 0.00003 0.00008 0.00010 2.08764 R3 2.89992 0.00004 0.00006 0.00006 0.00012 2.90003 R4 2.90494 -0.00002 -0.00004 -0.00004 -0.00009 2.90485 R5 2.08751 0.00003 0.00000 0.00009 0.00009 2.08760 R6 2.09205 -0.00001 0.00000 -0.00002 -0.00002 2.09203 R7 2.90501 -0.00004 0.00001 -0.00016 -0.00015 2.90487 R8 2.05702 -0.00001 0.00000 -0.00003 -0.00002 2.05700 R9 2.52645 0.00003 0.00000 0.00003 0.00002 2.52648 R10 2.83614 0.00001 0.00002 0.00001 0.00003 2.83618 R11 2.05698 0.00000 0.00002 0.00000 0.00002 2.05700 R12 2.83622 0.00000 0.00001 -0.00005 -0.00004 2.83618 R13 2.09837 0.00003 0.00004 0.00007 0.00012 2.09849 R14 2.09346 0.00003 -0.00003 0.00009 0.00006 2.09353 R15 2.09845 0.00001 0.00003 0.00003 0.00006 2.09850 R16 2.09350 0.00002 -0.00003 0.00007 0.00004 2.09355 A1 1.85633 -0.00001 -0.00006 -0.00019 -0.00025 1.85608 A2 1.91303 0.00000 -0.00004 -0.00001 -0.00005 1.91298 A3 1.91176 0.00000 0.00000 0.00005 0.00004 1.91180 A4 1.92456 0.00001 0.00006 -0.00001 0.00005 1.92460 A5 1.92146 0.00000 0.00003 -0.00006 -0.00003 1.92143 A6 1.93506 0.00000 0.00002 0.00021 0.00023 1.93529 A7 1.92469 0.00000 0.00002 -0.00005 -0.00003 1.92465 A8 1.91300 0.00000 0.00001 -0.00002 -0.00001 1.91299 A9 1.93517 0.00000 -0.00007 0.00011 0.00005 1.93522 A10 1.85619 -0.00001 -0.00004 -0.00011 -0.00014 1.85605 A11 1.92137 0.00001 0.00005 0.00005 0.00009 1.92146 A12 1.91177 0.00000 0.00003 0.00001 0.00004 1.91182 A13 2.12329 0.00001 0.00002 0.00005 0.00008 2.12337 A14 2.00596 -0.00002 0.00001 -0.00010 -0.00010 2.00586 A15 2.15382 0.00001 -0.00003 0.00005 0.00002 2.15384 A16 2.12339 0.00001 0.00000 0.00000 0.00000 2.12339 A17 2.15396 -0.00002 0.00001 -0.00005 -0.00004 2.15392 A18 2.00572 0.00001 -0.00001 0.00005 0.00004 2.00576 A19 1.96352 0.00001 0.00001 0.00018 0.00019 1.96371 A20 1.91681 0.00000 -0.00006 0.00003 -0.00003 1.91679 A21 1.91466 -0.00001 0.00005 -0.00011 -0.00007 1.91459 A22 1.89567 -0.00001 -0.00006 -0.00005 -0.00012 1.89556 A23 1.92039 0.00001 0.00006 0.00004 0.00010 1.92049 A24 1.84922 0.00000 0.00000 -0.00010 -0.00010 1.84912 A25 1.96368 0.00000 -0.00001 0.00006 0.00005 1.96373 A26 1.91673 0.00001 -0.00002 0.00008 0.00007 1.91680 A27 1.91453 0.00000 0.00006 -0.00001 0.00005 1.91459 A28 1.89563 -0.00001 -0.00001 -0.00007 -0.00008 1.89555 A29 1.92056 0.00000 -0.00001 -0.00004 -0.00005 1.92051 A30 1.84911 0.00000 -0.00001 -0.00003 -0.00005 1.84907 D1 1.05567 0.00000 0.00009 -0.00065 -0.00056 1.05511 D2 3.09347 -0.00001 0.00007 -0.00082 -0.00076 3.09271 D3 -1.07698 -0.00001 0.00007 -0.00076 -0.00069 -1.07767 D4 -0.98224 0.00001 0.00016 -0.00041 -0.00025 -0.98249 D5 1.05556 0.00000 0.00014 -0.00058 -0.00045 1.05511 D6 -3.11489 0.00000 0.00014 -0.00051 -0.00037 -3.11527 D7 -3.11484 0.00000 0.00007 -0.00047 -0.00040 -3.11524 D8 -1.07705 0.00000 0.00004 -0.00064 -0.00060 -1.07764 D9 1.03569 -0.00001 0.00004 -0.00057 -0.00052 1.03517 D10 1.34118 0.00001 0.00002 0.00085 0.00088 1.34206 D11 -2.82833 0.00001 -0.00009 0.00093 0.00084 -2.82749 D12 -0.80258 0.00000 -0.00009 0.00076 0.00067 -0.80191 D13 -2.90665 0.00000 -0.00004 0.00061 0.00058 -2.90607 D14 -0.79297 -0.00001 -0.00015 0.00069 0.00054 -0.79243 D15 1.23277 -0.00001 -0.00015 0.00052 0.00037 1.23314 D16 -0.77224 0.00001 0.00007 0.00070 0.00077 -0.77147 D17 1.34143 0.00000 -0.00004 0.00078 0.00073 1.34217 D18 -2.91600 0.00000 -0.00004 0.00060 0.00056 -2.91544 D19 -0.77164 0.00000 -0.00015 0.00014 -0.00001 -0.77165 D20 1.34204 0.00000 -0.00018 0.00015 -0.00004 1.34200 D21 -2.91564 0.00000 -0.00018 0.00015 -0.00002 -2.91567 D22 -2.90622 0.00000 -0.00015 0.00009 -0.00007 -2.90629 D23 -0.79255 0.00000 -0.00019 0.00010 -0.00009 -0.79264 D24 1.23295 0.00000 -0.00018 0.00011 -0.00007 1.23288 D25 1.34182 0.00000 -0.00016 0.00019 0.00003 1.34185 D26 -2.82769 0.00000 -0.00020 0.00020 0.00000 -2.82769 D27 -0.80219 0.00000 -0.00019 0.00020 0.00002 -0.80217 D28 0.00846 0.00000 0.00002 -0.00004 -0.00002 0.00843 D29 3.13292 0.00001 0.00015 -0.00001 0.00014 3.13307 D30 3.13316 0.00000 -0.00015 0.00000 -0.00015 3.13301 D31 -0.02555 0.00000 -0.00001 0.00003 0.00002 -0.02554 D32 -2.87988 0.00000 0.00000 0.00020 0.00021 -2.87968 D33 1.27760 -0.00001 0.00004 0.00011 0.00015 1.27775 D34 -0.73926 0.00000 0.00007 0.00020 0.00028 -0.73899 D35 0.27756 0.00001 0.00016 0.00016 0.00032 0.27788 D36 -1.84814 0.00000 0.00020 0.00007 0.00026 -1.84788 D37 2.41818 0.00001 0.00023 0.00016 0.00039 2.41857 D38 0.27824 0.00000 -0.00011 -0.00046 -0.00057 0.27767 D39 -1.84749 -0.00001 0.00000 -0.00058 -0.00058 -1.84807 D40 2.41878 0.00000 0.00000 -0.00045 -0.00045 2.41833 D41 -2.87942 0.00000 0.00002 -0.00043 -0.00041 -2.87984 D42 1.27804 0.00000 0.00013 -0.00056 -0.00043 1.27761 D43 -0.73888 0.00000 0.00013 -0.00042 -0.00030 -0.73918 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-3.839010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5373 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3369 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5009 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1104 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1078 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1104 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3599 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6086 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.536 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2691 -DE/DX = 0.0 ! ! A5 A(3,1,11) 110.0913 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8709 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2764 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6067 -DE/DX = 0.0 ! ! A9 A(1,4,12) 110.8771 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3518 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.0864 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.5366 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6557 -DE/DX = 0.0 ! ! A14 A(8,7,12) 114.9329 -DE/DX = 0.0 ! ! A15 A(9,7,12) 123.4049 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6613 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4125 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9196 -DE/DX = 0.0 ! ! A19 A(1,11,9) 112.5011 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.8253 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.7022 -DE/DX = 0.0 ! ! A22 A(9,11,13) 108.6139 -DE/DX = 0.0 ! ! A23 A(9,11,14) 110.0302 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9523 -DE/DX = 0.0 ! ! A25 A(4,12,7) 112.5105 -DE/DX = 0.0 ! ! A26 A(4,12,15) 109.8206 -DE/DX = 0.0 ! ! A27 A(4,12,16) 109.6947 -DE/DX = 0.0 ! ! A28 A(7,12,15) 108.6116 -DE/DX = 0.0 ! ! A29 A(7,12,16) 110.0402 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9465 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.4855 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.2425 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -61.7066 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.2782 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.4789 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -178.4703 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -178.4672 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -61.7102 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 59.3407 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 76.8441 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -162.0514 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -45.9845 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -166.5386 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -45.4341 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 70.6328 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) -44.246 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 76.8585 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -167.0746 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -44.2115 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 76.893 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -167.0541 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -166.5143 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -45.4098 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 70.6431 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 76.8808 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -162.0147 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -45.9619 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.4844 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 179.5034 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) 179.517 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) -1.4641 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -165.0052 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 73.2012 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) -42.3567 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 15.9029 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -105.8906 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 138.5514 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) 15.9419 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -105.8531 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 138.5862 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) -164.9789 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) 73.2261 -DE/DX = 0.0 ! ! D43 D(10,9,11,14) -42.3346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287489 1.232343 0.303633 2 1 0 0.181850 1.172255 1.403967 3 1 0 -0.165356 0.310548 -0.103227 4 6 0 1.774749 1.302762 -0.067856 5 1 0 2.301392 0.399241 0.287914 6 1 0 1.882381 1.312726 -1.169633 7 6 0 1.579230 3.787081 0.347119 8 1 0 2.095427 4.730984 0.512900 9 6 0 0.281417 3.743541 0.029001 10 1 0 -0.309716 4.650448 -0.084709 11 6 0 -0.466434 2.466031 -0.218552 12 6 0 2.428185 2.562136 0.523910 13 1 0 -0.643744 2.364935 -1.310041 14 1 0 -1.469277 2.516627 0.249417 15 1 0 2.616106 2.414671 1.608363 16 1 0 3.422470 2.719337 0.061328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107025 0.000000 3 H 1.104676 1.770515 0.000000 4 C 1.534569 2.172699 2.179391 0.000000 5 H 2.179475 2.517059 2.499141 1.104662 0.000000 6 H 2.172707 3.087872 2.516905 1.107067 1.770443 7 C 2.863071 3.147524 3.915695 2.526316 3.464460 8 H 3.943719 4.137671 5.003099 3.491821 4.342470 9 C 2.526179 2.917526 3.464467 2.863009 3.915569 10 H 3.491548 3.815182 4.342339 3.943637 5.002949 11 C 1.537226 2.174096 2.179461 2.529585 3.491273 12 C 2.529714 2.784293 3.491332 1.537266 2.179423 13 H 2.180345 3.077325 2.430177 2.918962 3.884745 14 H 2.176822 2.422094 2.586764 3.478194 4.324668 15 H 2.919362 2.740616 3.885023 2.180352 2.429936 16 H 3.478213 3.833765 4.324561 2.176777 2.586697 6 7 8 9 10 6 H 0.000000 7 C 2.918025 0.000000 8 H 3.815861 1.088529 0.000000 9 C 3.147804 1.336942 2.121281 0.000000 10 H 4.137963 2.121320 2.479584 1.088507 0.000000 11 C 2.784169 2.499980 3.496880 1.500866 2.194118 12 C 2.174170 1.500823 2.194254 2.499853 3.496794 13 H 2.740104 3.116134 4.052698 2.132958 2.614685 14 H 3.833626 3.304088 4.204749 2.149147 2.451410 15 H 3.077320 2.132922 2.614661 3.116256 4.052855 16 H 2.421920 2.149253 2.451874 3.303975 4.204727 11 12 13 14 15 11 C 0.000000 12 C 2.989867 0.000000 13 H 1.110408 3.583157 0.000000 14 H 1.107813 3.907381 1.770995 0.000000 15 H 3.583617 1.110450 4.375635 4.306679 0.000000 16 H 3.907182 1.107833 4.305851 4.899556 1.770977 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 -0.701347 1.193499 -0.312307 2 1 0 -0.616527 1.218396 -1.415797 3 1 0 -1.250086 2.107148 -0.021722 4 6 0 0.700447 1.194058 0.312094 5 1 0 1.248684 2.107930 0.021318 6 1 0 0.615574 1.219346 1.415612 7 6 0 0.667489 -1.306805 -0.044093 8 1 0 1.237530 -2.233207 -0.085671 9 6 0 -0.666551 -1.307190 0.043953 10 1 0 -1.236143 -2.233846 0.085442 11 6 0 -1.490521 -0.054719 0.114566 12 6 0 1.490576 -0.053780 -0.114269 13 1 0 -1.857962 0.069616 1.155015 14 1 0 -2.394550 -0.159147 -0.517158 15 1 0 1.858487 0.070772 -1.154571 16 1 0 2.394433 -0.157394 0.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113429 4.5413126 2.5448624 ********************************************************************** 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 -- -1.07421 -0.94993 -0.94373 -0.78956 -0.76555 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55266 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41845 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15169 0.15376 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20906 0.21342 0.21870 0.22413 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245267 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245282 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877962 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867966 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256199 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.860936 0.000000 0.000000 0.000000 14 H 0.000000 0.867466 0.000000 0.000000 15 H 0.000000 0.000000 0.860942 0.000000 16 H 0.000000 0.000000 0.000000 0.867460 Mulliken charges: 1 1 C -0.245267 2 H 0.132463 3 H 0.122042 4 C -0.245282 5 H 0.122038 6 H 0.132452 7 C -0.156642 8 H 0.132034 9 C -0.156657 10 H 0.132021 11 C -0.256199 12 C -0.256198 13 H 0.139064 14 H 0.132534 15 H 0.139058 16 H 0.132540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009238 4 C 0.009208 7 C -0.024608 9 C -0.024637 11 C 0.015399 12 C 0.015400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3714 Z= 0.0002 Tot= 0.3714 N-N= 1.464428992445D+02 E-N=-2.509603388248D+02 KE=-2.116785432917D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C6H10|FP1615|21-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.2874893348,1.2323425428,0.303633018|H,0.1818502304 ,1.1722553951,1.403966768|H,-0.1653559262,0.3105484289,-0.1032266685|C ,1.7747485768,1.3027624305,-0.0678563988|H,2.3013921647,0.3992405309,0 .2879140184|H,1.8823809141,1.3127257184,-1.1696332746|C,1.5792301203,3 .7870808558,0.3471193167|H,2.0954265322,4.7309841302,0.5129003043|C,0. 2814173578,3.7435411131,0.0290008094|H,-0.3097163753,4.65044766,-0.084 7089423|C,-0.4664339575,2.4660305564,-0.2185523596|C,2.4281853438,2.56 21357946,0.5239097439|H,-0.6437442777,2.3649351968,-1.3100408949|H,-1. 4692769097,2.5166267002,0.2494169892|H,2.6161063857,2.4146705528,1.608 3627756|H,3.4224696858,2.7193366036,0.0613283853||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.006185|RMSD=4.083e-009|RMSF=2.490e-005|Dipole=0.0 060002,-0.145948,-0.0041824|PG=C01 [X(C6H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:53:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2874893348,1.2323425428,0.303633018 H,0,0.1818502304,1.1722553951,1.403966768 H,0,-0.1653559262,0.3105484289,-0.1032266685 C,0,1.7747485768,1.3027624305,-0.0678563988 H,0,2.3013921647,0.3992405309,0.2879140184 H,0,1.8823809141,1.3127257184,-1.1696332746 C,0,1.5792301203,3.7870808558,0.3471193167 H,0,2.0954265322,4.7309841302,0.5129003043 C,0,0.2814173578,3.7435411131,0.0290008094 H,0,-0.3097163753,4.65044766,-0.0847089423 C,0,-0.4664339575,2.4660305564,-0.2185523596 C,0,2.4281853438,2.5621357946,0.5239097439 H,0,-0.6437442777,2.3649351968,-1.3100408949 H,0,-1.4692769097,2.5166267002,0.2494169892 H,0,2.6161063857,2.4146705528,1.6083627756 H,0,3.4224696858,2.7193366036,0.0613283853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1047 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.5373 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3369 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5009 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1104 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1078 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1104 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1078 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3599 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6086 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.536 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2691 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 110.0913 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 110.8709 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2764 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6067 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 110.8771 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3518 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 110.0864 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 109.5366 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.6557 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 114.9329 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 123.4049 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 121.6613 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 123.4125 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 114.9196 calculate D2E/DX2 analytically ! ! A19 A(1,11,9) 112.5011 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 109.8253 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.7022 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 108.6139 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 110.0302 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 105.9523 calculate D2E/DX2 analytically ! ! A25 A(4,12,7) 112.5105 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 109.8206 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 109.6947 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 108.6116 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 110.0402 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 105.9465 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 60.4855 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.2425 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -61.7066 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -56.2782 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 60.4789 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -178.4703 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -178.4672 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -61.7102 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,12) 59.3407 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,9) 76.8441 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -162.0514 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -45.9845 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,9) -166.5386 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -45.4341 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 70.6328 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,9) -44.246 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 76.8585 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -167.0746 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,7) -44.2115 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) 76.893 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -167.0541 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,7) -166.5143 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,15) -45.4098 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,16) 70.6431 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,7) 76.8808 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) -162.0147 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,16) -45.9619 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.4844 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 179.5034 calculate D2E/DX2 analytically ! ! D30 D(12,7,9,10) 179.517 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,11) -1.4641 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,4) -165.0052 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,15) 73.2012 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,16) -42.3567 calculate D2E/DX2 analytically ! ! D35 D(9,7,12,4) 15.9029 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,15) -105.8906 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,16) 138.5514 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,1) 15.9419 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,13) -105.8531 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,14) 138.5862 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,1) -164.9789 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,13) 73.2261 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,14) -42.3346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287489 1.232343 0.303633 2 1 0 0.181850 1.172255 1.403967 3 1 0 -0.165356 0.310548 -0.103227 4 6 0 1.774749 1.302762 -0.067856 5 1 0 2.301392 0.399241 0.287914 6 1 0 1.882381 1.312726 -1.169633 7 6 0 1.579230 3.787081 0.347119 8 1 0 2.095427 4.730984 0.512900 9 6 0 0.281417 3.743541 0.029001 10 1 0 -0.309716 4.650448 -0.084709 11 6 0 -0.466434 2.466031 -0.218552 12 6 0 2.428185 2.562136 0.523910 13 1 0 -0.643744 2.364935 -1.310041 14 1 0 -1.469277 2.516627 0.249417 15 1 0 2.616106 2.414671 1.608363 16 1 0 3.422470 2.719337 0.061328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107025 0.000000 3 H 1.104676 1.770515 0.000000 4 C 1.534569 2.172699 2.179391 0.000000 5 H 2.179475 2.517059 2.499141 1.104662 0.000000 6 H 2.172707 3.087872 2.516905 1.107067 1.770443 7 C 2.863071 3.147524 3.915695 2.526316 3.464460 8 H 3.943719 4.137671 5.003099 3.491821 4.342470 9 C 2.526179 2.917526 3.464467 2.863009 3.915569 10 H 3.491548 3.815182 4.342339 3.943637 5.002949 11 C 1.537226 2.174096 2.179461 2.529585 3.491273 12 C 2.529714 2.784293 3.491332 1.537266 2.179423 13 H 2.180345 3.077325 2.430177 2.918962 3.884745 14 H 2.176822 2.422094 2.586764 3.478194 4.324668 15 H 2.919362 2.740616 3.885023 2.180352 2.429936 16 H 3.478213 3.833765 4.324561 2.176777 2.586697 6 7 8 9 10 6 H 0.000000 7 C 2.918025 0.000000 8 H 3.815861 1.088529 0.000000 9 C 3.147804 1.336942 2.121281 0.000000 10 H 4.137963 2.121320 2.479584 1.088507 0.000000 11 C 2.784169 2.499980 3.496880 1.500866 2.194118 12 C 2.174170 1.500823 2.194254 2.499853 3.496794 13 H 2.740104 3.116134 4.052698 2.132958 2.614685 14 H 3.833626 3.304088 4.204749 2.149147 2.451410 15 H 3.077320 2.132922 2.614661 3.116256 4.052855 16 H 2.421920 2.149253 2.451874 3.303975 4.204727 11 12 13 14 15 11 C 0.000000 12 C 2.989867 0.000000 13 H 1.110408 3.583157 0.000000 14 H 1.107813 3.907381 1.770995 0.000000 15 H 3.583617 1.110450 4.375635 4.306679 0.000000 16 H 3.907182 1.107833 4.305851 4.899556 1.770977 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 -0.701347 1.193499 -0.312307 2 1 0 -0.616527 1.218396 -1.415797 3 1 0 -1.250086 2.107148 -0.021722 4 6 0 0.700447 1.194058 0.312094 5 1 0 1.248684 2.107930 0.021318 6 1 0 0.615574 1.219346 1.415612 7 6 0 0.667489 -1.306805 -0.044093 8 1 0 1.237530 -2.233207 -0.085671 9 6 0 -0.666551 -1.307190 0.043953 10 1 0 -1.236143 -2.233846 0.085442 11 6 0 -1.490521 -0.054719 0.114566 12 6 0 1.490576 -0.053780 -0.114269 13 1 0 -1.857962 0.069616 1.155015 14 1 0 -2.394550 -0.159147 -0.517158 15 1 0 1.858487 0.070772 -1.154571 16 1 0 2.394433 -0.157394 0.517871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113429 4.5413126 2.5448624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4428992445 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex1_optimisedproduct2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618503871888E-02 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07421 -0.94993 -0.94373 -0.78956 -0.76555 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55266 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41845 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34561 Alpha virt. eigenvalues -- 0.05574 0.15169 0.15376 0.16944 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20906 0.21342 0.21870 0.22413 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245267 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867537 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877958 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245282 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877962 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867548 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867966 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156657 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867979 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256199 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256198 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.860936 0.000000 0.000000 0.000000 14 H 0.000000 0.867466 0.000000 0.000000 15 H 0.000000 0.000000 0.860942 0.000000 16 H 0.000000 0.000000 0.000000 0.867460 Mulliken charges: 1 1 C -0.245267 2 H 0.132463 3 H 0.122042 4 C -0.245282 5 H 0.122038 6 H 0.132452 7 C -0.156642 8 H 0.132034 9 C -0.156657 10 H 0.132021 11 C -0.256199 12 C -0.256198 13 H 0.139064 14 H 0.132534 15 H 0.139058 16 H 0.132540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009238 4 C 0.009208 7 C -0.024608 9 C -0.024637 11 C 0.015399 12 C 0.015400 APT charges: 1 1 C -0.217310 2 H 0.117562 3 H 0.113946 4 C -0.217303 5 H 0.113941 6 H 0.117545 7 C -0.129110 8 H 0.139665 9 C -0.129135 10 H 0.139649 11 C -0.292141 12 C -0.292165 13 H 0.132890 14 H 0.134524 15 H 0.132885 16 H 0.134528 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014199 4 C 0.014183 7 C 0.010555 9 C 0.010513 11 C -0.024727 12 C -0.024751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3714 Z= 0.0002 Tot= 0.3714 N-N= 1.464428992445D+02 E-N=-2.509603388196D+02 KE=-2.116785433012D+01 Exact polarizability: 59.560 0.006 39.689 -2.195 0.001 28.851 Approx polarizability: 42.260 0.005 26.400 -1.785 0.001 20.190 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1645 -3.8011 -2.3627 0.0067 0.0093 0.1819 Low frequencies --- 119.2063 243.6010 343.2333 Diagonal vibrational polarizability: 3.6295801 1.9681795 6.5560159 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.2063 243.6010 343.2332 Red. masses -- 1.7419 1.7373 1.8422 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8582 0.2429 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 2 1 0.02 0.21 0.06 -0.25 0.32 0.12 0.01 -0.03 -0.02 3 1 0.01 0.00 0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 4 6 0.01 -0.04 0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 5 1 0.01 0.00 0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 6 1 0.02 -0.21 0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 7 6 0.02 0.00 0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 8 1 0.03 0.00 0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 9 6 0.02 0.00 0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 10 1 0.03 0.00 0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 11 6 -0.02 -0.01 -0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 12 6 -0.02 0.01 -0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 13 1 -0.30 -0.02 -0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 14 1 0.15 -0.05 -0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 15 1 -0.30 0.02 -0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.17 16 1 0.15 0.05 -0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 4 5 6 A A A Frequencies -- 469.4332 480.0922 672.1667 Red. masses -- 2.7732 4.2416 1.7012 Frc consts -- 0.3601 0.5760 0.4529 IR Inten -- 7.2781 0.2504 43.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 2 1 0.31 -0.38 0.05 0.07 0.29 -0.04 0.10 -0.28 0.02 3 1 0.05 -0.13 -0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 4 6 0.14 0.16 0.06 -0.04 0.17 0.05 -0.03 0.01 0.03 5 1 0.05 0.13 -0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 6 1 0.31 0.38 0.05 -0.07 0.29 0.04 0.10 0.28 0.01 7 6 -0.11 0.10 -0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 8 1 -0.03 0.14 -0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 9 6 -0.11 -0.10 -0.01 0.01 -0.19 0.08 0.09 0.12 0.00 10 1 -0.03 -0.14 -0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 11 6 -0.05 -0.09 -0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 12 6 -0.05 0.09 -0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 13 1 -0.20 -0.09 -0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 14 1 0.04 0.04 -0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 15 1 -0.20 0.09 -0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 16 1 0.04 -0.04 -0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 7 8 9 A A A Frequencies -- 763.9555 806.1252 918.5209 Red. masses -- 1.3112 1.3468 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.3112 6.5439 18.4898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.04 0.05 -0.09 0.13 0.04 2 1 0.15 -0.16 0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 3 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 4 6 -0.01 0.01 0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 5 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 6 1 0.15 0.16 0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 7 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 8 1 0.05 -0.07 0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 9 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 10 1 0.05 0.07 0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 11 6 -0.03 0.02 -0.03 0.04 0.01 0.09 0.12 0.02 0.01 12 6 -0.03 -0.02 -0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 13 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 14 1 -0.13 0.08 0.11 0.25 0.03 -0.27 0.23 0.03 -0.17 15 1 0.13 0.11 0.05 0.33 -0.10 0.06 -0.01 0.06 -0.03 16 1 -0.13 -0.08 0.11 -0.25 0.02 0.27 0.23 -0.03 -0.17 10 11 12 A A A Frequencies -- 929.1651 942.4420 960.7202 Red. masses -- 1.6655 1.5034 1.9401 Frc consts -- 0.8472 0.7867 1.0550 IR Inten -- 5.9382 4.4470 0.6147 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.03 -0.02 0.01 0.05 -0.07 0.10 -0.05 2 1 -0.05 0.20 -0.02 0.34 0.02 0.06 0.02 0.07 -0.02 3 1 0.11 -0.14 0.29 -0.13 -0.01 -0.14 -0.15 0.05 -0.12 4 6 -0.07 -0.10 0.03 -0.02 -0.01 0.05 0.07 0.10 0.05 5 1 -0.11 -0.14 -0.29 -0.13 0.01 -0.14 0.15 0.05 0.12 6 1 0.05 0.20 0.02 0.34 -0.02 0.06 -0.02 0.07 0.02 7 6 -0.01 0.05 -0.06 0.02 -0.01 0.08 0.00 -0.05 -0.11 8 1 0.05 0.06 0.48 0.00 0.00 -0.34 -0.01 -0.09 0.54 9 6 0.01 0.05 0.06 0.02 0.01 0.08 0.00 -0.05 0.11 10 1 -0.05 0.06 -0.48 0.00 0.00 -0.34 0.01 -0.09 -0.54 11 6 0.08 0.03 0.03 -0.03 0.00 -0.11 -0.09 -0.04 -0.01 12 6 -0.08 0.03 -0.03 -0.03 0.00 -0.11 0.09 -0.04 0.01 13 1 -0.05 0.20 -0.04 0.32 0.10 0.03 0.02 0.12 0.01 14 1 0.15 -0.03 -0.09 -0.22 -0.03 0.22 -0.15 -0.23 0.14 15 1 0.05 0.20 0.04 0.32 -0.10 0.03 -0.02 0.12 -0.01 16 1 -0.15 -0.03 0.09 -0.22 0.03 0.22 0.16 -0.23 -0.14 13 14 15 A A A Frequencies -- 994.9761 1027.9187 1071.6755 Red. masses -- 1.9165 2.1210 2.0039 Frc consts -- 1.1179 1.3204 1.3559 IR Inten -- 15.7921 9.1566 0.9083 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.02 -0.06 0.02 -0.03 -0.02 0.02 -0.12 2 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 3 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 4 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 5 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 6 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 7 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 8 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 9 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 10 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 11 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 12 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 13 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 14 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 15 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 16 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 16 17 18 A A A Frequencies -- 1108.8483 1122.1686 1156.1210 Red. masses -- 1.1195 1.2314 1.1448 Frc consts -- 0.8110 0.9136 0.9015 IR Inten -- 4.2217 1.7903 0.9652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 -0.01 -0.03 2 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 0.17 0.19 -0.01 3 1 0.13 0.07 0.01 0.32 0.22 -0.03 -0.28 -0.16 -0.02 4 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 0.01 -0.03 5 1 0.13 -0.07 0.01 -0.32 0.22 0.03 -0.28 0.16 -0.02 6 1 -0.26 0.18 -0.02 0.27 -0.23 0.01 0.17 -0.19 -0.01 7 6 0.00 -0.02 0.05 -0.01 0.00 0.01 0.03 0.03 0.01 8 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 0.23 0.14 -0.02 9 6 0.00 0.02 0.05 0.01 0.00 -0.01 0.03 -0.03 0.01 10 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 0.23 -0.14 -0.02 11 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 -0.03 0.05 0.03 12 6 0.02 0.01 -0.04 -0.04 0.03 0.05 -0.03 -0.05 0.03 13 1 0.08 -0.46 0.05 0.09 0.17 -0.04 -0.10 -0.05 0.01 14 1 -0.03 0.35 -0.02 0.02 -0.37 0.04 -0.01 0.48 -0.07 15 1 0.08 0.46 0.05 -0.09 0.17 0.04 -0.10 0.05 0.01 16 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 -0.01 -0.48 -0.07 19 20 21 A A A Frequencies -- 1168.7253 1184.4934 1193.2319 Red. masses -- 1.2397 1.4383 1.3891 Frc consts -- 0.9977 1.1890 1.1653 IR Inten -- 0.1113 1.4620 0.1886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 2 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 3 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 4 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 5 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 6 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 7 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 8 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 9 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 10 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 11 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 12 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 13 1 0.02 -0.27 0.05 0.07 0.49 -0.04 -0.04 -0.46 0.08 14 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 15 1 -0.02 -0.27 -0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 16 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 22 23 24 A A A Frequencies -- 1225.9991 1268.1573 1269.7172 Red. masses -- 1.0652 1.0976 1.1222 Frc consts -- 0.9433 1.0401 1.0660 IR Inten -- 0.9918 58.6719 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.43 0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 3 1 0.18 0.10 0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 6 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.23 0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 12 6 0.02 0.00 -0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 13 1 0.03 -0.23 0.06 -0.46 -0.03 -0.18 0.45 0.04 0.18 14 1 0.01 -0.31 0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 15 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 16 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.41 -0.25 -0.04 0.41 25 26 27 A A A Frequencies -- 1283.4716 1289.0123 1293.2304 Red. masses -- 2.0688 1.1014 1.2421 Frc consts -- 2.0079 1.0782 1.2239 IR Inten -- 0.0509 19.3766 8.6969 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 2 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 3 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 4 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 5 1 0.09 -0.10 -0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 6 1 0.33 -0.25 0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 7 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 8 1 0.38 0.26 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 9 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 10 1 -0.38 0.26 0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 11 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 12 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 13 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 14 1 -0.10 -0.09 0.12 -0.05 -0.02 0.07 0.03 -0.10 -0.04 15 1 0.07 0.04 0.04 0.07 -0.02 0.02 0.06 0.10 0.04 16 1 0.10 -0.09 -0.12 0.05 -0.02 -0.07 0.03 0.10 -0.04 28 29 30 A A A Frequencies -- 1308.0543 1323.7926 1344.7679 Red. masses -- 1.8175 1.2996 1.7430 Frc consts -- 1.8322 1.3418 1.8571 IR Inten -- 11.7090 4.0267 25.1617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 0.08 -0.01 0.01 2 1 0.37 -0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 3 1 0.28 0.04 0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 4 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 5 1 0.28 -0.04 0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 6 1 0.37 0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 7 6 0.01 0.05 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 8 1 0.05 0.06 -0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 9 6 0.01 -0.05 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 10 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 11 6 0.02 0.14 -0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 12 6 0.02 -0.14 -0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 13 1 -0.05 -0.26 0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 14 1 0.01 -0.21 0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 15 1 -0.05 0.26 0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 16 1 0.01 0.21 0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 31 32 33 A A A Frequencies -- 1354.3327 1801.2097 2663.8371 Red. masses -- 2.0047 9.2587 1.0776 Frc consts -- 2.1664 17.6983 4.5053 IR Inten -- 1.0840 0.6451 1.3289 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 2 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.36 3 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 5 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.24 0.06 6 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.37 7 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 8 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 9 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 10 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 12 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 13 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.15 0.05 0.36 14 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.28 0.03 0.17 15 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.16 0.05 -0.39 16 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.30 0.03 -0.18 34 35 36 A A A Frequencies -- 2665.7743 2678.1789 2686.7285 Red. masses -- 1.0803 1.0863 1.0898 Frc consts -- 4.5231 4.5907 4.6348 IR Inten -- 26.4312 10.3310 77.8846 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 -0.03 -0.04 2 1 -0.01 -0.01 0.25 -0.02 -0.03 0.39 -0.02 -0.03 0.39 3 1 -0.11 0.18 0.04 -0.18 0.30 0.07 -0.25 0.42 0.11 4 6 0.01 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.03 -0.04 5 1 -0.10 -0.16 0.04 0.18 0.30 -0.08 -0.25 -0.41 0.11 6 1 -0.01 0.01 0.22 0.02 -0.03 -0.39 -0.02 0.03 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.01 0.01 0.05 -0.01 -0.01 -0.04 -0.01 -0.01 -0.03 12 6 0.01 -0.01 0.05 0.01 -0.01 0.04 -0.01 0.01 -0.02 13 1 0.19 -0.06 -0.45 -0.12 0.04 0.29 -0.08 0.02 0.18 14 1 -0.36 -0.04 -0.22 0.28 0.03 0.17 0.21 0.02 0.13 15 1 0.18 0.06 -0.43 0.12 0.04 -0.29 -0.08 -0.02 0.17 16 1 -0.34 0.03 -0.21 -0.28 0.03 -0.18 0.20 -0.02 0.13 37 38 39 A A A Frequencies -- 2738.7932 2740.2325 2743.8110 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6292 4.6411 4.6338 IR Inten -- 57.2694 2.5840 25.4152 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 2 1 0.00 0.00 -0.05 0.00 0.00 -0.01 -0.04 0.00 0.45 3 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 0.26 -0.44 -0.15 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 5 1 -0.05 -0.09 0.03 -0.02 -0.03 0.01 -0.27 -0.44 0.15 6 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.06 0.00 -0.06 -0.10 0.00 -0.01 -0.02 0.00 11 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 12 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 13 1 -0.14 0.05 0.43 0.15 -0.06 -0.46 -0.01 0.00 0.04 14 1 -0.40 -0.05 -0.29 0.42 0.05 0.30 0.00 0.00 0.00 15 1 -0.15 -0.06 0.45 -0.15 -0.06 0.43 0.01 0.00 -0.04 16 1 -0.42 0.05 -0.31 -0.40 0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.7769 2747.7908 2759.5408 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7375 4.6928 4.8325 IR Inten -- 84.0340 25.2643 48.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 0.02 3 1 -0.06 0.11 0.04 0.21 -0.36 -0.12 0.01 -0.02 -0.01 4 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 5 1 -0.06 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 6 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 7 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 8 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 9 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 10 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 14 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 15 1 0.00 0.00 0.01 -0.04 -0.01 0.10 -0.02 -0.01 0.06 16 1 -0.05 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06301 397.40519 709.17046 X 1.00000 0.00038 -0.00247 Y -0.00038 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71134 4.54131 2.54486 Zero-point vibrational energy 356541.2 (Joules/Mol) 85.21539 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.51 350.49 493.84 675.41 690.74 (Kelvin) 967.10 1099.16 1159.83 1321.55 1336.86 1355.96 1382.26 1431.55 1478.94 1541.90 1595.38 1614.55 1663.40 1681.53 1704.22 1716.79 1763.94 1824.59 1826.84 1846.63 1854.60 1860.67 1882.00 1904.64 1934.82 1948.58 2591.54 3832.66 3835.45 3853.30 3865.60 3940.51 3942.58 3947.73 3950.56 3953.45 3970.36 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.907 74.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.945 9.633 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.726088D-49 -49.139011 -113.146754 Total V=0 0.210973D+14 13.324226 30.680164 Vib (Bot) 0.211212D-61 -61.675282 -142.012584 Vib (Bot) 1 0.171463D+01 0.234171 0.539198 Vib (Bot) 2 0.803597D+00 -0.094962 -0.218657 Vib (Bot) 3 0.539879D+00 -0.267704 -0.616410 Vib (Bot) 4 0.359486D+00 -0.444318 -1.023079 Vib (Bot) 5 0.348336D+00 -0.458002 -1.054588 Vib (V=0) 0.613698D+01 0.787955 1.814333 Vib (V=0) 1 0.228605D+01 0.359085 0.826824 Vib (V=0) 2 0.144645D+01 0.160304 0.369113 Vib (V=0) 3 0.123585D+01 0.091964 0.211756 Vib (V=0) 4 0.111582D+01 0.047593 0.109587 Vib (V=0) 5 0.110938D+01 0.045078 0.103797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117618D+06 5.070474 11.675197 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021106 0.000049580 -0.000024787 2 1 -0.000009564 -0.000017395 0.000005941 3 1 -0.000022074 -0.000025599 0.000008292 4 6 0.000037832 0.000071747 0.000005595 5 1 0.000016310 -0.000030871 -0.000000186 6 1 0.000007088 -0.000008169 0.000011233 7 6 0.000017483 0.000009937 -0.000007146 8 1 0.000005533 -0.000015251 0.000005777 9 6 -0.000040172 0.000007609 -0.000026018 10 1 -0.000000029 0.000005710 0.000003585 11 6 0.000062884 -0.000006651 0.000055071 12 6 -0.000036083 -0.000045088 -0.000023743 13 1 -0.000010509 0.000004899 -0.000026044 14 1 -0.000030493 -0.000012331 0.000002801 15 1 0.000005732 0.000006337 0.000012493 16 1 0.000017167 0.000005535 -0.000002863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071747 RMS 0.000024905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040527 RMS 0.000011420 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00302 0.00701 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03379 Eigenvalues --- 0.03420 0.03962 0.04499 0.05968 0.06622 Eigenvalues --- 0.06831 0.07624 0.07641 0.07831 0.09213 Eigenvalues --- 0.09506 0.10804 0.10837 0.14155 0.15161 Eigenvalues --- 0.15896 0.24480 0.24781 0.25346 0.25399 Eigenvalues --- 0.25459 0.25488 0.25959 0.27121 0.27347 Eigenvalues --- 0.27977 0.32123 0.36321 0.36531 0.38198 Eigenvalues --- 0.43744 0.71704 Angle between quadratic step and forces= 68.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026547 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09197 0.00001 0.00000 0.00004 0.00004 2.09202 R2 2.08753 0.00003 0.00000 0.00012 0.00012 2.08765 R3 2.89992 0.00004 0.00000 0.00009 0.00009 2.90000 R4 2.90494 -0.00002 0.00000 -0.00013 -0.00013 2.90481 R5 2.08751 0.00003 0.00000 0.00014 0.00014 2.08765 R6 2.09205 -0.00001 0.00000 -0.00003 -0.00003 2.09202 R7 2.90501 -0.00004 0.00000 -0.00021 -0.00021 2.90481 R8 2.05702 -0.00001 0.00000 -0.00004 -0.00004 2.05698 R9 2.52645 0.00003 0.00000 0.00004 0.00004 2.52649 R10 2.83614 0.00001 0.00000 0.00003 0.00003 2.83618 R11 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R12 2.83622 0.00000 0.00000 -0.00005 -0.00005 2.83618 R13 2.09837 0.00003 0.00000 0.00014 0.00014 2.09851 R14 2.09346 0.00003 0.00000 0.00012 0.00012 2.09358 R15 2.09845 0.00001 0.00000 0.00007 0.00007 2.09851 R16 2.09350 0.00002 0.00000 0.00008 0.00008 2.09358 A1 1.85633 -0.00001 0.00000 -0.00034 -0.00034 1.85599 A2 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A3 1.91176 0.00000 0.00000 0.00007 0.00007 1.91183 A4 1.92456 0.00001 0.00000 0.00009 0.00009 1.92465 A5 1.92146 0.00000 0.00000 0.00002 0.00002 1.92148 A6 1.93506 0.00000 0.00000 0.00015 0.00015 1.93521 A7 1.92469 0.00000 0.00000 -0.00004 -0.00004 1.92465 A8 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A9 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A10 1.85619 -0.00001 0.00000 -0.00019 -0.00019 1.85599 A11 1.92137 0.00001 0.00000 0.00011 0.00011 1.92148 A12 1.91177 0.00000 0.00000 0.00006 0.00006 1.91183 A13 2.12329 0.00001 0.00000 0.00011 0.00011 2.12340 A14 2.00596 -0.00002 0.00000 -0.00013 -0.00013 2.00583 A15 2.15382 0.00001 0.00000 0.00002 0.00002 2.15385 A16 2.12339 0.00001 0.00000 0.00001 0.00001 2.12340 A17 2.15396 -0.00002 0.00000 -0.00011 -0.00011 2.15385 A18 2.00572 0.00001 0.00000 0.00010 0.00010 2.00583 A19 1.96352 0.00001 0.00000 0.00022 0.00022 1.96373 A20 1.91681 0.00000 0.00000 0.00003 0.00003 1.91684 A21 1.91466 -0.00001 0.00000 -0.00006 -0.00006 1.91460 A22 1.89567 -0.00001 0.00000 -0.00014 -0.00014 1.89553 A23 1.92039 0.00001 0.00000 0.00014 0.00014 1.92053 A24 1.84922 0.00000 0.00000 -0.00021 -0.00021 1.84901 A25 1.96368 0.00000 0.00000 0.00005 0.00005 1.96373 A26 1.91673 0.00001 0.00000 0.00011 0.00011 1.91684 A27 1.91453 0.00000 0.00000 0.00007 0.00007 1.91460 A28 1.89563 -0.00001 0.00000 -0.00010 -0.00010 1.89553 A29 1.92056 0.00000 0.00000 -0.00003 -0.00003 1.92053 A30 1.84911 0.00000 0.00000 -0.00011 -0.00011 1.84901 D1 1.05567 0.00000 0.00000 -0.00047 -0.00047 1.05520 D2 3.09347 -0.00001 0.00000 -0.00072 -0.00072 3.09275 D3 -1.07698 -0.00001 0.00000 -0.00060 -0.00060 -1.07759 D4 -0.98224 0.00001 0.00000 -0.00010 -0.00010 -0.98234 D5 1.05556 0.00000 0.00000 -0.00035 -0.00035 1.05520 D6 -3.11489 0.00000 0.00000 -0.00024 -0.00024 -3.11513 D7 -3.11484 0.00000 0.00000 -0.00029 -0.00029 -3.11513 D8 -1.07705 0.00000 0.00000 -0.00054 -0.00054 -1.07759 D9 1.03569 -0.00001 0.00000 -0.00043 -0.00043 1.03526 D10 1.34118 0.00001 0.00000 0.00069 0.00069 1.34187 D11 -2.82833 0.00001 0.00000 0.00067 0.00067 -2.82766 D12 -0.80258 0.00000 0.00000 0.00040 0.00040 -0.80218 D13 -2.90665 0.00000 0.00000 0.00033 0.00033 -2.90632 D14 -0.79297 -0.00001 0.00000 0.00032 0.00032 -0.79266 D15 1.23277 -0.00001 0.00000 0.00004 0.00004 1.23282 D16 -0.77224 0.00001 0.00000 0.00056 0.00056 -0.77168 D17 1.34143 0.00000 0.00000 0.00055 0.00055 1.34198 D18 -2.91600 0.00000 0.00000 0.00027 0.00027 -2.91573 D19 -0.77164 0.00000 0.00000 -0.00004 -0.00004 -0.77168 D20 1.34204 0.00000 0.00000 -0.00006 -0.00006 1.34198 D21 -2.91564 0.00000 0.00000 -0.00009 -0.00009 -2.91573 D22 -2.90622 0.00000 0.00000 -0.00009 -0.00009 -2.90631 D23 -0.79255 0.00000 0.00000 -0.00011 -0.00011 -0.79266 D24 1.23295 0.00000 0.00000 -0.00013 -0.00013 1.23282 D25 1.34182 0.00000 0.00000 0.00005 0.00005 1.34187 D26 -2.82769 0.00000 0.00000 0.00003 0.00003 -2.82766 D27 -0.80219 0.00000 0.00000 0.00000 0.00000 -0.80218 D28 0.00846 0.00000 0.00000 0.00001 0.00001 0.00846 D29 3.13292 0.00001 0.00000 0.00005 0.00005 3.13297 D30 3.13316 0.00000 0.00000 -0.00019 -0.00019 3.13297 D31 -0.02555 0.00000 0.00000 -0.00015 -0.00015 -0.02570 D32 -2.87988 0.00000 0.00000 0.00018 0.00018 -2.87970 D33 1.27760 -0.00001 0.00000 0.00008 0.00008 1.27768 D34 -0.73926 0.00000 0.00000 0.00028 0.00028 -0.73898 D35 0.27756 0.00001 0.00000 0.00037 0.00037 0.27793 D36 -1.84814 0.00000 0.00000 0.00026 0.00026 -1.84788 D37 2.41818 0.00001 0.00000 0.00047 0.00047 2.41865 D38 0.27824 0.00000 0.00000 -0.00031 -0.00031 0.27793 D39 -1.84749 -0.00001 0.00000 -0.00039 -0.00039 -1.84788 D40 2.41878 0.00000 0.00000 -0.00014 -0.00014 2.41865 D41 -2.87942 0.00000 0.00000 -0.00027 -0.00027 -2.87970 D42 1.27804 0.00000 0.00000 -0.00035 -0.00035 1.27768 D43 -0.73888 0.00000 0.00000 -0.00010 -0.00010 -0.73898 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-4.701139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5373 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3369 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5008 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5009 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1104 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1078 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1104 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1078 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3599 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6086 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.536 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2691 -DE/DX = 0.0 ! ! A5 A(3,1,11) 110.0913 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8709 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2764 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6067 -DE/DX = 0.0 ! ! A9 A(1,4,12) 110.8771 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3518 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.0864 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.5366 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.6557 -DE/DX = 0.0 ! ! A14 A(8,7,12) 114.9329 -DE/DX = 0.0 ! ! A15 A(9,7,12) 123.4049 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6613 -DE/DX = 0.0 ! ! A17 A(7,9,11) 123.4125 -DE/DX = 0.0 ! ! A18 A(10,9,11) 114.9196 -DE/DX = 0.0 ! ! A19 A(1,11,9) 112.5011 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.8253 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.7022 -DE/DX = 0.0 ! ! A22 A(9,11,13) 108.6139 -DE/DX = 0.0 ! ! A23 A(9,11,14) 110.0302 -DE/DX = 0.0 ! ! A24 A(13,11,14) 105.9523 -DE/DX = 0.0 ! ! A25 A(4,12,7) 112.5105 -DE/DX = 0.0 ! ! A26 A(4,12,15) 109.8206 -DE/DX = 0.0 ! ! A27 A(4,12,16) 109.6947 -DE/DX = 0.0 ! ! A28 A(7,12,15) 108.6116 -DE/DX = 0.0 ! ! A29 A(7,12,16) 110.0402 -DE/DX = 0.0 ! ! A30 A(15,12,16) 105.9465 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.4855 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.2425 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -61.7066 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -56.2782 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.4789 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -178.4703 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -178.4672 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -61.7102 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 59.3407 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 76.8441 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -162.0514 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -45.9845 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -166.5386 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -45.4341 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 70.6328 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) -44.246 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 76.8585 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -167.0746 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -44.2115 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 76.893 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -167.0541 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -166.5143 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -45.4098 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 70.6431 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 76.8808 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -162.0147 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -45.9619 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.4844 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 179.5034 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) 179.517 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) -1.4641 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -165.0052 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 73.2012 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) -42.3567 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 15.9029 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -105.8906 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 138.5514 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) 15.9419 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -105.8531 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 138.5862 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) -164.9789 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) 73.2261 -DE/DX = 0.0 ! ! D43 D(10,9,11,14) -42.3346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H10|FP1615|21-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.2874893348,1.2323425428,0.303633018|H,0.18185 02304,1.1722553951,1.403966768|H,-0.1653559262,0.3105484289,-0.1032266 685|C,1.7747485768,1.3027624305,-0.0678563988|H,2.3013921647,0.3992405 309,0.2879140184|H,1.8823809141,1.3127257184,-1.1696332746|C,1.5792301 203,3.7870808558,0.3471193167|H,2.0954265322,4.7309841302,0.5129003043 |C,0.2814173578,3.7435411131,0.0290008094|H,-0.3097163753,4.65044766,- 0.0847089423|C,-0.4664339575,2.4660305564,-0.2185523596|C,2.4281853438 ,2.5621357946,0.5239097439|H,-0.6437442777,2.3649351968,-1.3100408949| H,-1.4692769097,2.5166267002,0.2494169892|H,2.6161063857,2.4146705528, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 20:53:59 2018.