Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cycloh exadiene\cyclohexadieneoptfreqminpm61.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; ---------------------------- cyclohexadieneoptfreqminpm61 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86267 0.29238 0.17933 C 0.6569 0.34999 -0.50845 C 1.25678 1.50187 0. C -1.5333 1.50209 -0.00068 H -1.38567 -0.6582 0.00045 H 1.20569 -0.60193 0.50998 H 2.27958 1.45796 0.40156 H -2.58503 1.50538 -0.32159 C -0.86973 2.70785 -0.22922 H -1.4211 3.2256 -0.98608 H -0.91247 3.26191 0.68517 C 0.55913 2.71038 -0.0012 H 1.14297 3.40505 0.56578 H 0.50672 3.03588 -1.01914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.669 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,6) 1.4982 estimate D2E/DX2 ! ! R6 R(3,7) 1.0997 estimate D2E/DX2 ! ! R7 R(3,12) 1.3954 estimate D2E/DX2 ! ! R8 R(4,8) 1.0996 estimate D2E/DX2 ! ! R9 R(4,9) 1.3951 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.4469 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.7713 estimate D2E/DX2 ! ! A2 A(2,1,5) 113.3188 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 105.6572 estimate D2E/DX2 ! ! A5 A(1,2,6) 91.8022 estimate D2E/DX2 ! ! A6 A(3,2,6) 96.8566 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9942 estimate D2E/DX2 ! ! A9 A(7,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A11 A(1,4,9) 122.8211 estimate D2E/DX2 ! ! A12 A(8,4,9) 113.8618 estimate D2E/DX2 ! ! A13 A(4,9,10) 106.7964 estimate D2E/DX2 ! ! A14 A(4,9,11) 106.77 estimate D2E/DX2 ! ! A15 A(4,9,12) 116.4474 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 128.2785 estimate D2E/DX2 ! ! A18 A(11,9,12) 84.4839 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.4942 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7986 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7841 estimate D2E/DX2 ! ! A22 A(9,12,13) 128.5692 estimate D2E/DX2 ! ! A23 A(9,12,14) 78.5938 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 51.6877 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 149.3229 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -170.0763 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -72.441 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 135.0589 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -23.1259 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -158.1904 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 132.191 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -47.8277 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 38.3723 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -141.6464 estimate D2E/DX2 ! ! D13 D(2,3,12,9) 14.522 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 171.2989 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -71.6529 estimate D2E/DX2 ! ! D16 D(7,3,12,9) -165.4967 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -8.7198 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 108.3284 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 138.449 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -104.5108 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -12.3461 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -20.9488 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 96.0914 estimate D2E/DX2 ! ! D24 D(8,4,9,12) -171.7439 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 20.4678 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -130.6633 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 123.4313 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -123.0162 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 85.8527 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -20.0527 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 126.4726 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -24.6585 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -130.5639 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862666 0.292383 0.179334 2 6 0 0.656898 0.349986 -0.508452 3 6 0 1.256785 1.501869 0.000000 4 6 0 -1.533295 1.502094 -0.000682 5 1 0 -1.385672 -0.658199 0.000450 6 1 0 1.205693 -0.601930 0.509977 7 1 0 2.279582 1.457963 0.401564 8 1 0 -2.585027 1.505380 -0.321585 9 6 0 -0.869729 2.707855 -0.229220 10 1 0 -1.421098 3.225601 -0.986075 11 1 0 -0.912472 3.261905 0.685166 12 6 0 0.559131 2.710378 -0.001199 13 1 0 1.142968 3.405050 0.565779 14 1 0 0.506717 3.035880 -1.019139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.668965 0.000000 3 C 2.446852 1.394712 0.000000 4 C 1.394829 2.526288 2.790080 0.000000 5 H 1.099610 2.333991 3.412986 2.165331 0.000000 6 H 2.277549 1.498171 2.165330 3.491381 2.641582 7 H 3.358823 2.165375 1.099680 3.834291 4.251250 8 H 2.165365 3.446728 3.855249 1.099604 2.494641 9 C 2.449789 2.822783 2.455403 1.395138 3.413102 10 H 3.205275 3.579854 3.333865 1.988483 4.007292 11 H 3.012707 3.516663 2.876257 1.988152 4.007490 12 C 2.810835 2.416260 1.395427 2.416236 3.889675 13 H 3.722983 3.274699 1.988758 3.332342 4.819088 14 H 3.292161 2.738135 1.988576 2.747982 4.273982 6 7 8 9 10 6 H 0.000000 7 H 2.325544 0.000000 8 H 4.416085 4.918294 0.000000 9 C 3.975985 3.446487 2.096837 0.000000 10 H 4.877314 4.329564 2.180696 1.070000 0.000000 11 H 4.409822 3.677478 2.626094 1.070000 1.747303 12 C 3.413316 2.165806 3.382365 1.446941 2.270846 13 H 4.007859 2.260532 4.277161 2.273555 3.002481 14 H 4.007546 2.766093 3.519644 1.620548 1.937411 11 12 13 14 11 H 0.000000 12 C 1.714903 0.000000 13 H 2.063874 1.070000 0.000000 14 H 2.229313 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.115455 1.467744 -0.241701 2 6 0 1.322706 0.565496 0.475193 3 6 0 1.194155 -0.720123 -0.050050 4 6 0 -1.120824 0.836241 -0.106177 5 1 0 0.205827 2.546631 -0.049402 6 1 0 2.340261 1.059200 -0.507332 7 1 0 2.079685 -1.250386 -0.429462 8 1 0 -2.005212 1.417140 0.193061 9 6 0 -1.249473 -0.536791 0.105106 10 1 0 -2.019032 -0.666213 0.837178 11 1 0 -1.565348 -0.963825 -0.823745 12 6 0 -0.058319 -1.333811 -0.093768 13 1 0 0.056481 -2.230486 -0.666213 14 1 0 -0.314869 -1.584602 0.914293 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2671144 5.0585550 2.7746475 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.1704670631 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.318453046712 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0163 ********************************************************************** 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) Virtual (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 -- -1.15204 -0.96794 -0.93056 -0.78211 -0.73120 Alpha occ. eigenvalues -- -0.63145 -0.62335 -0.55601 -0.54065 -0.50452 Alpha occ. eigenvalues -- -0.47295 -0.43152 -0.40980 -0.38614 -0.35292 Alpha occ. eigenvalues -- -0.29893 Alpha virt. eigenvalues -- -0.00024 0.04658 0.12373 0.13203 0.15601 Alpha virt. eigenvalues -- 0.16560 0.18195 0.19361 0.20051 0.20992 Alpha virt. eigenvalues -- 0.21505 0.22398 0.22672 0.23384 0.23694 Alpha virt. eigenvalues -- 0.24612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.210420 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028839 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155048 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857999 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860621 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.872831 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859889 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.305365 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842569 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.814047 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400804 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.833526 0.000000 14 H 0.000000 0.776502 Mulliken charges: 1 1 C -0.181540 2 C -0.210420 3 C -0.028839 4 C -0.155048 5 H 0.142001 6 H 0.139379 7 H 0.127169 8 H 0.140111 9 C -0.305365 10 H 0.157431 11 H 0.185953 12 C -0.400804 13 H 0.166474 14 H 0.223498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039539 2 C -0.071040 3 C 0.098329 4 C -0.014937 9 C 0.038019 12 C -0.010831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9853 Y= -1.9012 Z= -0.6142 Tot= 2.2277 N-N= 1.341704670631D+02 E-N=-2.286771551802D+02 KE=-1.948270574598D+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 0.013714037 0.041648652 -0.111430459 2 6 -0.012709101 -0.040970573 0.200022597 3 6 0.022718680 -0.111372219 -0.018872876 4 6 -0.018971498 -0.138175679 -0.003817074 5 1 0.011420052 0.006993434 0.019359204 6 1 -0.026597841 0.048134352 -0.086121048 7 1 0.000854126 0.003904205 -0.011109457 8 1 -0.005033971 -0.002948606 0.021912047 9 6 -0.066094422 0.044138505 0.056349945 10 1 0.007171810 0.018396418 -0.023875440 11 1 -0.048295391 0.039704017 0.041081315 12 6 0.075926356 0.035497986 -0.041447034 13 1 -0.008325408 0.023770990 0.019308409 14 1 0.054222572 0.031278519 -0.061360127 ------------------------------------------------------------------- Cartesian Forces: Max 0.200022597 RMS 0.056497457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131294605 RMS 0.034335025 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01503 0.01722 0.02153 0.02233 0.02415 Eigenvalues --- 0.02814 0.03200 0.03545 0.06019 0.06624 Eigenvalues --- 0.06896 0.08506 0.09520 0.10205 0.11380 Eigenvalues --- 0.12097 0.13386 0.14584 0.15201 0.16000 Eigenvalues --- 0.19233 0.20448 0.20811 0.22151 0.33718 Eigenvalues --- 0.33725 0.33726 0.37199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41282 0.45093 0.45812 Eigenvalues --- 0.46441 RFO step: Lambda=-1.95127942D-01 EMin= 1.50336522D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.04852298 RMS(Int)= 0.00166482 Iteration 2 RMS(Cart)= 0.00155160 RMS(Int)= 0.00053256 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15389 -0.05854 0.00000 -0.08345 -0.08352 3.07036 R2 2.63584 -0.04313 0.00000 -0.03482 -0.03504 2.60080 R3 2.07796 -0.01463 0.00000 -0.01369 -0.01369 2.06427 R4 2.63562 -0.03227 0.00000 -0.02547 -0.02548 2.61014 R5 2.83113 -0.09887 0.00000 -0.15948 -0.15948 2.67165 R6 2.07809 -0.00342 0.00000 -0.00320 -0.00320 2.07489 R7 2.63697 0.08871 0.00000 0.06969 0.06990 2.70688 R8 2.07795 -0.00159 0.00000 -0.00149 -0.00149 2.07646 R9 2.63643 0.10309 0.00000 0.08032 0.08024 2.71667 R10 2.02201 0.02209 0.00000 0.01940 0.01940 2.04141 R11 2.02201 0.05759 0.00000 0.05058 0.05058 2.07259 R12 2.73432 0.13129 0.00000 0.11751 0.11769 2.85202 R13 2.02201 0.02112 0.00000 0.01855 0.01855 2.04056 R14 2.02201 0.06523 0.00000 0.05729 0.05729 2.07930 A1 1.93332 0.04113 0.00000 0.04518 0.04454 1.97786 A2 1.97779 -0.00804 0.00000 -0.00360 -0.00444 1.97334 A3 2.09447 -0.01061 0.00000 0.00154 0.00125 2.09572 A4 1.84407 0.04348 0.00000 0.05149 0.05093 1.89500 A5 1.60225 0.01781 0.00000 0.03718 0.03539 1.63764 A6 1.69047 0.01248 0.00000 0.03475 0.03377 1.72424 A7 2.09462 -0.00304 0.00000 -0.00284 -0.00260 2.09202 A8 2.09429 0.00910 0.00000 0.00991 0.00940 2.10369 A9 2.09427 -0.00606 0.00000 -0.00707 -0.00682 2.08745 A10 2.09453 -0.00720 0.00000 -0.01041 -0.01018 2.08436 A11 2.14363 0.00044 0.00000 0.00318 0.00267 2.14631 A12 1.98726 0.00710 0.00000 0.01097 0.01124 1.99850 A13 1.86395 0.01724 0.00000 0.01651 0.01588 1.87983 A14 1.86349 0.00225 0.00000 0.00234 0.00226 1.86574 A15 2.03239 -0.01958 0.00000 -0.01296 -0.01369 2.01870 A16 1.91063 -0.01679 0.00000 -0.02457 -0.02399 1.88665 A17 2.23888 -0.01484 0.00000 -0.03243 -0.03266 2.20623 A18 1.47452 0.03910 0.00000 0.06603 0.06661 1.54113 A19 2.08557 -0.03666 0.00000 -0.03026 -0.03085 2.05472 A20 1.86399 0.02844 0.00000 0.02917 0.02843 1.89242 A21 1.86373 -0.00662 0.00000 -0.00911 -0.00832 1.85541 A22 2.24396 -0.00478 0.00000 -0.02248 -0.02282 2.22114 A23 1.37172 0.04458 0.00000 0.07784 0.07849 1.45021 A24 1.91063 -0.01992 0.00000 -0.02987 -0.02943 1.88120 D1 0.90212 -0.01276 0.00000 -0.04111 -0.04269 0.85943 D2 2.60618 0.00835 0.00000 0.00930 0.00920 2.61538 D3 -2.96839 0.00681 0.00000 0.00587 0.00490 -2.96349 D4 -1.26433 0.02792 0.00000 0.05629 0.05679 -1.20754 D5 2.35722 0.02111 0.00000 0.04269 0.04287 2.40009 D6 -0.40362 0.01859 0.00000 0.02862 0.02860 -0.37502 D7 -0.00010 -0.00340 0.00000 -0.00737 -0.00768 -0.00778 D8 -2.76094 -0.00592 0.00000 -0.02145 -0.02195 -2.78289 D9 2.30717 0.00870 0.00000 0.02230 0.02243 2.32960 D10 -0.83475 0.01583 0.00000 0.02881 0.02868 -0.80607 D11 0.66972 -0.01962 0.00000 -0.03387 -0.03451 0.63522 D12 -2.47220 -0.01249 0.00000 -0.02736 -0.02826 -2.50045 D13 0.25346 0.00458 0.00000 0.01848 0.01878 0.27224 D14 2.98973 -0.02240 0.00000 -0.03569 -0.03581 2.95392 D15 -1.25058 -0.03466 0.00000 -0.06031 -0.06015 -1.31073 D16 -2.88846 0.01171 0.00000 0.02499 0.02502 -2.86345 D17 -0.15219 -0.01527 0.00000 -0.02918 -0.02958 -0.18177 D18 1.89069 -0.02753 0.00000 -0.05380 -0.05392 1.83677 D19 2.41639 -0.01501 0.00000 -0.02235 -0.02232 2.39407 D20 -1.82406 -0.02480 0.00000 -0.04144 -0.04113 -1.86519 D21 -0.21548 0.01549 0.00000 0.03232 0.03290 -0.18258 D22 -0.36563 -0.01464 0.00000 -0.03149 -0.03178 -0.39741 D23 1.67711 -0.02443 0.00000 -0.05057 -0.05059 1.62652 D24 -2.99750 0.01587 0.00000 0.02319 0.02344 -2.97406 D25 0.35723 -0.04295 0.00000 -0.07599 -0.07482 0.28241 D26 -2.28050 -0.01512 0.00000 -0.02112 -0.02112 -2.30162 D27 2.15428 -0.02395 0.00000 -0.04259 -0.04236 2.11193 D28 -2.14704 -0.01506 0.00000 -0.02621 -0.02582 -2.17286 D29 1.49841 0.01277 0.00000 0.02865 0.02788 1.52629 D30 -0.34999 0.00393 0.00000 0.00719 0.00664 -0.34335 D31 2.20736 -0.02212 0.00000 -0.04158 -0.04066 2.16671 D32 -0.43037 0.00572 0.00000 0.01329 0.01304 -0.41733 D33 -2.27877 -0.00312 0.00000 -0.00818 -0.00819 -2.28696 Item Value Threshold Converged? Maximum Force 0.131295 0.000450 NO RMS Force 0.034335 0.000300 NO Maximum Displacement 0.176425 0.001800 NO RMS Displacement 0.048742 0.001200 NO Predicted change in Energy=-8.561764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858953 0.286687 0.159852 2 6 0 0.644675 0.334128 -0.453922 3 6 0 1.272507 1.474589 0.007553 4 6 0 -1.549028 1.467085 0.002964 5 1 0 -1.361266 -0.668053 -0.011658 6 1 0 1.158805 -0.590198 0.484190 7 1 0 2.295050 1.413861 0.402891 8 1 0 -2.604143 1.439058 -0.302561 9 6 0 -0.898730 2.730675 -0.214153 10 1 0 -1.447138 3.254521 -0.983447 11 1 0 -0.990745 3.300950 0.718164 12 6 0 0.597698 2.737835 -0.018187 13 1 0 1.179005 3.447028 0.552014 14 1 0 0.600077 3.068048 -1.067782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.624766 0.000000 3 C 2.444878 1.381226 0.000000 4 C 1.376284 2.510910 2.821549 0.000000 5 H 1.092365 2.285555 3.395298 2.143428 0.000000 6 H 2.223841 1.413776 2.122135 3.434581 2.569569 7 H 3.358173 2.150277 1.097987 3.865192 4.227867 8 H 2.141839 3.434908 3.889196 1.098817 2.463592 9 C 2.472760 2.860599 2.518169 1.437598 3.436029 10 H 3.234368 3.631084 3.398045 2.044093 4.042071 11 H 3.068365 3.584748 2.993805 2.046033 4.052519 12 C 2.856861 2.443334 1.432417 2.494731 3.929078 13 H 3.780849 3.314749 2.048339 3.415229 4.868736 14 H 3.372213 2.802344 2.036570 2.885867 4.349795 6 7 8 9 10 6 H 0.000000 7 H 2.305192 0.000000 8 H 4.347026 4.949787 0.000000 9 C 3.968542 3.509270 2.141150 0.000000 10 H 4.871012 4.394763 2.257913 1.080268 0.000000 11 H 4.451554 3.802230 2.666753 1.096766 1.762365 12 C 3.412188 2.193449 3.466911 1.509222 2.319492 13 H 4.037845 2.324126 4.367431 2.327479 3.048168 14 H 4.012923 2.787858 3.675078 1.757534 2.057419 11 12 13 14 11 H 0.000000 12 C 1.839148 0.000000 13 H 2.181000 1.079816 0.000000 14 H 2.403032 1.100316 1.761398 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 0.093028 1.469575 -0.212567 2 6 0 1.309097 0.605087 0.430629 3 6 0 1.232844 -0.687290 -0.050758 4 6 0 -1.131752 0.851195 -0.104495 5 1 0 0.183545 2.541686 -0.023768 6 1 0 2.273250 1.114335 -0.469280 7 1 0 2.137294 -1.186377 -0.422857 8 1 0 -2.012413 1.443676 0.179760 9 6 0 -1.278494 -0.565722 0.089155 10 1 0 -2.048577 -0.717885 0.831312 11 1 0 -1.634076 -0.982239 -0.861093 12 6 0 -0.019699 -1.381786 -0.075846 13 1 0 0.102542 -2.285370 -0.654288 14 1 0 -0.231714 -1.674185 0.963504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1433744 4.9859378 2.7006075 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1981956168 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000517 -0.000659 -0.009281 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.235895714580 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0121 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 0.019350261 0.030360846 -0.103276780 2 6 -0.013795254 -0.038810280 0.189134266 3 6 0.004618820 -0.066550671 -0.015991298 4 6 -0.001202326 -0.081461418 -0.012630367 5 1 0.007621392 0.002454659 0.018183155 6 1 -0.022659738 0.041420385 -0.081059566 7 1 0.000598751 0.005225109 -0.010861901 8 1 -0.003277878 0.000602121 0.020980186 9 6 -0.024559552 0.023882298 0.067757510 10 1 0.011717940 0.010901969 -0.016296956 11 1 -0.034613713 0.021628564 0.019473428 12 6 0.028859695 0.017905172 -0.058628611 13 1 -0.012703266 0.014358802 0.014251800 14 1 0.040044869 0.018082445 -0.031034865 ------------------------------------------------------------------- Cartesian Forces: Max 0.189134266 RMS 0.045542156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089108140 RMS 0.023086075 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.26D-02 DEPred=-8.56D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0793D+00 Trust test= 9.64D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09229120 RMS(Int)= 0.01645993 Iteration 2 RMS(Cart)= 0.01743081 RMS(Int)= 0.00323708 Iteration 3 RMS(Cart)= 0.00009262 RMS(Int)= 0.00323574 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00323574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07036 -0.05789 -0.16705 0.00000 -0.16743 2.90293 R2 2.60080 -0.03003 -0.07009 0.00000 -0.07124 2.52956 R3 2.06427 -0.00850 -0.02738 0.00000 -0.02738 2.03689 R4 2.61014 -0.02637 -0.05097 0.00000 -0.05090 2.55924 R5 2.67165 -0.08911 -0.31897 0.00000 -0.31897 2.35268 R6 2.07489 -0.00364 -0.00640 0.00000 -0.00640 2.06849 R7 2.70688 0.04847 0.13980 0.00000 0.14090 2.84777 R8 2.07646 -0.00270 -0.00297 0.00000 -0.00297 2.07349 R9 2.71667 0.05379 0.16047 0.00000 0.15990 2.87657 R10 2.04141 0.01094 0.03881 0.00000 0.03881 2.08022 R11 2.07259 0.03070 0.10116 0.00000 0.10116 2.17375 R12 2.85202 0.05609 0.23539 0.00000 0.23615 3.08817 R13 2.04056 0.01012 0.03710 0.00000 0.03710 2.07765 R14 2.07930 0.03512 0.11458 0.00000 0.11458 2.19387 A1 1.97786 0.02554 0.08908 0.00000 0.08507 2.06293 A2 1.97334 -0.00385 -0.00888 0.00000 -0.01385 1.95949 A3 2.09572 -0.00366 0.00251 0.00000 0.00067 2.09639 A4 1.89500 0.03037 0.10187 0.00000 0.09782 1.99282 A5 1.63764 0.01764 0.07077 0.00000 0.05967 1.69730 A6 1.72424 0.01733 0.06754 0.00000 0.06136 1.78559 A7 2.09202 0.00045 -0.00519 0.00000 -0.00375 2.08828 A8 2.10369 0.00551 0.01880 0.00000 0.01579 2.11948 A9 2.08745 -0.00599 -0.01364 0.00000 -0.01214 2.07531 A10 2.08436 -0.00256 -0.02035 0.00000 -0.01904 2.06532 A11 2.14631 -0.00015 0.00535 0.00000 0.00240 2.14871 A12 1.99850 0.00352 0.02248 0.00000 0.02415 2.02265 A13 1.87983 0.01101 0.03176 0.00000 0.02795 1.90778 A14 1.86574 0.00319 0.00451 0.00000 0.00372 1.86946 A15 2.01870 -0.00913 -0.02739 0.00000 -0.03212 1.98658 A16 1.88665 -0.01023 -0.04798 0.00000 -0.04455 1.84210 A17 2.20623 -0.01658 -0.06531 0.00000 -0.06635 2.13988 A18 1.54113 0.02781 0.13322 0.00000 0.13666 1.67780 A19 2.05472 -0.02157 -0.06170 0.00000 -0.06460 1.99012 A20 1.89242 0.01926 0.05686 0.00000 0.05178 1.94420 A21 1.85541 -0.00106 -0.01665 0.00000 -0.01249 1.84292 A22 2.22114 -0.00940 -0.04564 0.00000 -0.04759 2.17355 A23 1.45021 0.03144 0.15698 0.00000 0.16071 1.61092 A24 1.88120 -0.01304 -0.05886 0.00000 -0.05616 1.82504 D1 0.85943 -0.02080 -0.08538 0.00000 -0.09427 0.76516 D2 2.61538 0.00786 0.01840 0.00000 0.01756 2.63293 D3 -2.96349 -0.00057 0.00981 0.00000 0.00390 -2.95958 D4 -1.20754 0.02809 0.11359 0.00000 0.11573 -1.09181 D5 2.40009 0.01941 0.08574 0.00000 0.08649 2.48658 D6 -0.37502 0.01605 0.05720 0.00000 0.05650 -0.31852 D7 -0.00778 -0.00352 -0.01537 0.00000 -0.01730 -0.02508 D8 -2.78289 -0.00688 -0.04390 0.00000 -0.04729 -2.83018 D9 2.32960 0.01148 0.04486 0.00000 0.04561 2.37521 D10 -0.80607 0.01603 0.05736 0.00000 0.05630 -0.74977 D11 0.63522 -0.01966 -0.06901 0.00000 -0.07266 0.56255 D12 -2.50045 -0.01510 -0.05652 0.00000 -0.06198 -2.56243 D13 0.27224 0.00380 0.03757 0.00000 0.03943 0.31167 D14 2.95392 -0.01959 -0.07162 0.00000 -0.07185 2.88207 D15 -1.31073 -0.02593 -0.12031 0.00000 -0.11920 -1.42994 D16 -2.86345 0.00832 0.05003 0.00000 0.05001 -2.81343 D17 -0.18177 -0.01507 -0.05916 0.00000 -0.06126 -0.24303 D18 1.83677 -0.02141 -0.10784 0.00000 -0.10862 1.72815 D19 2.39407 -0.01277 -0.04464 0.00000 -0.04401 2.35006 D20 -1.86519 -0.01759 -0.08226 0.00000 -0.08019 -1.94538 D21 -0.18258 0.01321 0.06581 0.00000 0.06904 -0.11354 D22 -0.39741 -0.01485 -0.06357 0.00000 -0.06517 -0.46258 D23 1.62652 -0.01968 -0.10119 0.00000 -0.10136 1.52516 D24 -2.97406 0.01113 0.04688 0.00000 0.04787 -2.92619 D25 0.28241 -0.03315 -0.14964 0.00000 -0.14187 0.14054 D26 -2.30162 -0.01218 -0.04224 0.00000 -0.04203 -2.34365 D27 2.11193 -0.01857 -0.08471 0.00000 -0.08287 2.02905 D28 -2.17286 -0.01248 -0.05165 0.00000 -0.04901 -2.22187 D29 1.52629 0.00850 0.05575 0.00000 0.05083 1.57712 D30 -0.34335 0.00210 0.01328 0.00000 0.00999 -0.33336 D31 2.16671 -0.01696 -0.08131 0.00000 -0.07537 2.09134 D32 -0.41733 0.00402 0.02609 0.00000 0.02448 -0.39285 D33 -2.28696 -0.00237 -0.01639 0.00000 -0.01637 -2.30333 Item Value Threshold Converged? Maximum Force 0.089108 0.000450 NO RMS Force 0.023086 0.000300 NO Maximum Displacement 0.373402 0.001800 NO RMS Displacement 0.098744 0.001200 NO Predicted change in Energy=-7.971746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845927 0.278750 0.123829 2 6 0 0.613962 0.311170 -0.353118 3 6 0 1.295662 1.419571 0.022173 4 6 0 -1.573433 1.396610 0.010119 5 1 0 -1.305382 -0.683723 -0.032255 6 1 0 1.054563 -0.549572 0.431089 7 1 0 2.315273 1.323280 0.408530 8 1 0 -2.631068 1.303716 -0.266870 9 6 0 -0.955840 2.775203 -0.177489 10 1 0 -1.498020 3.311993 -0.971003 11 1 0 -1.154204 3.369114 0.787450 12 6 0 0.674020 2.789922 -0.059547 13 1 0 1.250535 3.526923 0.517727 14 1 0 0.797673 3.123254 -1.164717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536166 0.000000 3 C 2.428623 1.354294 0.000000 4 C 1.338584 2.468769 2.869213 0.000000 5 H 1.077875 2.185554 3.345480 2.097959 0.000000 6 H 2.095803 1.244984 2.025553 3.297151 2.408740 7 H 3.341449 2.121069 1.094600 3.909750 4.163111 8 H 2.095216 3.394526 3.939058 1.097243 2.400500 9 C 2.516973 2.926873 2.635690 1.522214 3.479575 10 H 3.290053 3.721182 3.517431 2.153365 4.109028 11 H 3.175811 3.711917 3.223075 2.161196 4.137663 12 C 2.941063 2.496799 1.506977 2.645226 3.998123 13 H 3.885992 3.391852 2.165304 3.573611 4.956282 14 H 3.528877 2.932620 2.135237 3.159697 4.494261 6 7 8 9 10 6 H 0.000000 7 H 2.257758 0.000000 8 H 4.183981 4.992277 0.000000 9 C 3.932711 3.626524 2.231513 0.000000 10 H 4.836655 4.516558 2.410970 1.100803 0.000000 11 H 4.512399 4.045527 2.749288 1.150298 1.792660 12 C 3.396727 2.250299 3.629793 1.634188 2.412689 13 H 4.082122 2.449822 4.541484 2.432385 3.133220 14 H 4.012760 2.831628 3.984107 2.042196 2.311570 11 12 13 14 11 H 0.000000 12 C 2.096490 0.000000 13 H 2.424959 1.099447 0.000000 14 H 2.771503 1.160949 1.788477 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.387516 0.478866 -0.154927 2 6 0 -0.276850 1.414720 0.345476 3 6 0 0.967481 1.064412 -0.058303 4 6 0 -1.176809 -0.841653 -0.094610 5 1 0 -2.371701 0.878393 0.028305 6 1 0 -0.536018 2.378266 -0.399102 7 1 0 1.655011 1.833954 -0.423348 8 1 0 -2.020639 -1.492220 0.167414 9 6 0 0.207664 -1.456924 0.053084 10 1 0 0.174442 -2.248769 0.817051 11 1 0 0.447169 -1.992850 -0.936162 12 6 0 1.425596 -0.371092 -0.037357 13 1 0 2.340572 -0.508787 -0.631194 14 1 0 1.753766 -0.577966 1.056859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9283047 4.8436341 2.5750633 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6313016115 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.793024 -0.000282 -0.002917 -0.609183 Ang= -75.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.149898583001 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021014788 0.003995749 -0.083280594 2 6 -0.011908551 -0.028099175 0.148274271 3 6 -0.010647408 0.014907907 -0.012474459 4 6 0.007932427 0.015876032 -0.022955456 5 1 -0.000799285 -0.007977123 0.015522382 6 1 -0.005956084 0.012541750 -0.058248345 7 1 0.000834559 0.007867641 -0.010092074 8 1 -0.001613396 0.007583968 0.018816390 9 6 0.020510711 -0.003753642 0.071071037 10 1 0.018368831 -0.001938057 -0.003417008 11 1 -0.009402988 -0.006312292 -0.013513816 12 6 -0.022370702 -0.011032270 -0.070607817 13 1 -0.019456798 -0.001987817 0.006173803 14 1 0.013493897 -0.001672673 0.014731685 ------------------------------------------------------------------- Cartesian Forces: Max 0.148274271 RMS 0.034049081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047469048 RMS 0.013872014 Search for a local minimum. Step number 3 out of a maximum of 81 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 --- 0.01282 0.01714 0.02124 0.02152 0.02260 Eigenvalues --- 0.02427 0.03606 0.03878 0.04515 0.06658 Eigenvalues --- 0.06820 0.09608 0.09998 0.10233 0.11689 Eigenvalues --- 0.11956 0.13232 0.13996 0.15448 0.15993 Eigenvalues --- 0.19300 0.20622 0.20937 0.22003 0.33686 Eigenvalues --- 0.33723 0.33750 0.37155 0.37230 0.37230 Eigenvalues --- 0.37273 0.40094 0.41996 0.45382 0.45832 Eigenvalues --- 0.46697 RFO step: Lambda=-8.70905266D-02 EMin= 1.28185963D-02 Quartic linear search produced a step of 0.42060. Iteration 1 RMS(Cart)= 0.06158775 RMS(Int)= 0.02104027 Iteration 2 RMS(Cart)= 0.02001123 RMS(Int)= 0.00660369 Iteration 3 RMS(Cart)= 0.00025001 RMS(Int)= 0.00659980 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00659980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90293 -0.03356 -0.07042 -0.08819 -0.15758 2.74536 R2 2.52956 0.00732 -0.02996 0.03646 0.00641 2.53597 R3 2.03689 0.00522 -0.01152 0.02143 0.00991 2.04680 R4 2.55924 -0.00338 -0.02141 0.01065 -0.00905 2.55019 R5 2.35268 -0.04747 -0.13416 -0.18272 -0.31688 2.03580 R6 2.06849 -0.00348 -0.00269 -0.00766 -0.01035 2.05815 R7 2.84777 -0.01442 0.05926 -0.06498 -0.00549 2.84228 R8 2.07349 -0.00384 -0.00125 -0.00943 -0.01069 2.06280 R9 2.87657 -0.01835 0.06725 -0.07642 -0.01048 2.86608 R10 2.08022 -0.00753 0.01632 -0.02828 -0.01196 2.06826 R11 2.17375 -0.01297 0.04255 -0.05707 -0.01452 2.15923 R12 3.08817 -0.03948 0.09933 -0.15148 -0.05342 3.03475 R13 2.07765 -0.00829 0.01560 -0.02978 -0.01418 2.06348 R14 2.19387 -0.01307 0.04819 -0.06048 -0.01229 2.18159 A1 2.06293 0.00178 0.03578 0.01649 0.04240 2.10532 A2 1.95949 0.00458 -0.00583 0.04382 0.02764 1.98713 A3 2.09639 0.00476 0.00028 0.04227 0.03286 2.12925 A4 1.99282 0.00907 0.04114 0.05770 0.08085 2.07366 A5 1.69730 0.01913 0.02510 0.15252 0.14750 1.84481 A6 1.78559 0.02227 0.02581 0.16846 0.16724 1.95283 A7 2.08828 0.00681 -0.00158 0.02773 0.02706 2.11533 A8 2.11948 -0.00028 0.00664 0.00494 0.00977 2.12925 A9 2.07531 -0.00655 -0.00511 -0.03254 -0.03675 2.03856 A10 2.06532 0.00702 -0.00801 0.03669 0.03012 2.09545 A11 2.14871 -0.00282 0.00101 0.00304 0.00001 2.14872 A12 2.02265 -0.00292 0.01016 -0.02378 -0.01286 2.00979 A13 1.90778 0.00097 0.01175 -0.00607 0.00351 1.91129 A14 1.86946 0.00231 0.00156 0.02376 0.02119 1.89065 A15 1.98658 0.00771 -0.01351 0.03646 0.01349 2.00007 A16 1.84210 0.00017 -0.01874 0.01238 -0.00222 1.83988 A17 2.13988 -0.01761 -0.02791 -0.08656 -0.11393 2.02595 A18 1.67780 0.00957 0.05748 0.04135 0.10164 1.77944 A19 1.99012 0.00363 -0.02717 0.02984 -0.00527 1.98484 A20 1.94420 0.00383 0.02178 -0.00098 0.01594 1.96013 A21 1.84292 0.00297 -0.00525 0.03016 0.02275 1.86567 A22 2.17355 -0.01542 -0.02002 -0.08383 -0.10426 2.06929 A23 1.61092 0.01080 0.06759 0.04896 0.12001 1.73093 A24 1.82504 -0.00142 -0.02362 0.00945 -0.00956 1.81548 D1 0.76516 -0.02913 -0.03965 -0.23138 -0.27947 0.48568 D2 2.63293 0.00820 0.00739 0.05197 0.06277 2.69570 D3 -2.95958 -0.00989 0.00164 -0.05442 -0.05868 -3.01827 D4 -1.09181 0.02744 0.04868 0.22893 0.28356 -0.80824 D5 2.48658 0.01673 0.03638 0.16615 0.20528 2.69185 D6 -0.31852 0.01271 0.02376 0.11440 0.13883 -0.17969 D7 -0.02508 -0.00389 -0.00728 -0.02461 -0.03240 -0.05748 D8 -2.83018 -0.00791 -0.01989 -0.07636 -0.09885 -2.92903 D9 2.37521 0.01681 0.01918 0.15190 0.17835 2.55356 D10 -0.74977 0.01763 0.02368 0.14298 0.17243 -0.57735 D11 0.56255 -0.01967 -0.03056 -0.12926 -0.16672 0.39583 D12 -2.56243 -0.01885 -0.02607 -0.13819 -0.17264 -2.73507 D13 0.31167 0.00278 0.01658 0.02186 0.04135 0.35302 D14 2.88207 -0.01420 -0.03022 -0.08742 -0.11806 2.76401 D15 -1.42994 -0.01245 -0.05014 -0.06041 -0.10882 -1.53875 D16 -2.81343 0.00347 0.02104 0.01244 0.03511 -2.77833 D17 -0.24303 -0.01351 -0.02577 -0.09684 -0.12431 -0.36734 D18 1.72815 -0.01176 -0.04568 -0.06983 -0.11506 1.61308 D19 2.35006 -0.00837 -0.01851 -0.04289 -0.06121 2.28885 D20 -1.94538 -0.00649 -0.03373 -0.01908 -0.05080 -1.99618 D21 -0.11354 0.00939 0.02904 0.05833 0.09052 -0.02302 D22 -0.46258 -0.01407 -0.02741 -0.10408 -0.13222 -0.59481 D23 1.52516 -0.01219 -0.04263 -0.08027 -0.12182 1.40334 D24 -2.92619 0.00369 0.02013 -0.00286 0.01951 -2.90668 D25 0.14054 -0.01920 -0.05967 -0.13361 -0.18775 -0.04721 D26 -2.34365 -0.00815 -0.01768 -0.04658 -0.06565 -2.40931 D27 2.02905 -0.01001 -0.03486 -0.07084 -0.10208 1.92697 D28 -2.22187 -0.00889 -0.02061 -0.06206 -0.08147 -2.30334 D29 1.57712 0.00217 0.02138 0.02497 0.04062 1.61774 D30 -0.33336 0.00031 0.00420 0.00071 0.00419 -0.32916 D31 2.09134 -0.00938 -0.03170 -0.07465 -0.10055 1.99079 D32 -0.39285 0.00167 0.01029 0.01238 0.02154 -0.37131 D33 -2.30333 -0.00018 -0.00688 -0.01188 -0.01488 -2.31821 Item Value Threshold Converged? Maximum Force 0.047469 0.000450 NO RMS Force 0.013872 0.000300 NO Maximum Displacement 0.301981 0.001800 NO RMS Displacement 0.065316 0.001200 NO Predicted change in Energy=-7.145605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834698 0.263746 0.059733 2 6 0 0.595675 0.287591 -0.193316 3 6 0 1.281969 1.421834 0.058988 4 6 0 -1.560075 1.390667 -0.009420 5 1 0 -1.283381 -0.715489 -0.053992 6 1 0 1.000631 -0.554539 0.342782 7 1 0 2.311220 1.391402 0.413824 8 1 0 -2.626268 1.341468 -0.238282 9 6 0 -0.939408 2.769871 -0.122755 10 1 0 -1.423744 3.323145 -0.933424 11 1 0 -1.181960 3.352384 0.829827 12 6 0 0.666462 2.782407 -0.120523 13 1 0 1.181736 3.550310 0.460132 14 1 0 0.849657 3.091415 -1.217655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452780 0.000000 3 C 2.412767 1.349505 0.000000 4 C 1.341978 2.428549 2.843038 0.000000 5 H 1.083121 2.134579 3.340947 2.124721 0.000000 6 H 2.029320 1.077299 2.016368 3.234979 2.323799 7 H 3.360623 2.128406 1.089125 3.894363 4.192731 8 H 2.111876 3.390221 3.920350 1.091589 2.463408 9 C 2.514940 2.919447 2.604755 1.516666 3.502967 10 H 3.270055 3.720269 3.452644 2.146356 4.135658 11 H 3.202080 3.687786 3.223688 2.166943 4.164014 12 C 2.937623 2.496882 1.504072 2.628070 4.005195 13 H 3.876574 3.378728 2.168266 3.521657 4.953601 14 H 3.530507 2.995865 2.145744 3.187347 4.516246 6 7 8 9 10 6 H 0.000000 7 H 2.347206 0.000000 8 H 4.133628 4.980615 0.000000 9 C 3.877135 3.571369 2.213409 0.000000 10 H 4.747919 4.415503 2.419986 1.094476 0.000000 11 H 4.501663 4.027508 2.696417 1.142614 1.779992 12 C 3.385489 2.219381 3.596143 1.605920 2.306982 13 H 4.110518 2.436958 4.457316 2.334116 2.963466 14 H 3.968720 2.772713 4.012922 2.122015 2.302789 11 12 13 14 11 H 0.000000 12 C 2.155157 0.000000 13 H 2.400606 1.091944 0.000000 14 H 2.896162 1.154446 1.770828 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.412139 -0.403693 -0.071715 2 6 0 -1.070532 0.979055 0.214433 3 6 0 0.174266 1.414208 -0.072420 4 6 0 -0.466332 -1.355719 -0.071266 5 1 0 -2.459876 -0.635514 0.075445 6 1 0 -1.825825 1.572791 -0.272992 7 1 0 0.352649 2.437286 -0.400571 8 1 0 -0.735302 -2.393587 0.133797 9 6 0 1.017616 -1.049336 -0.005656 10 1 0 1.484693 -1.667777 0.767162 11 1 0 1.496418 -1.379265 -0.989253 12 6 0 1.376053 0.515659 0.030295 13 1 0 2.213699 0.873357 -0.571988 14 1 0 1.759950 0.591673 1.116384 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0259197 4.9261297 2.5936695 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3951922071 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952354 0.002415 -0.000467 -0.304985 Ang= 35.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.825574554632E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0042 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 -0.017787483 0.005050667 -0.051839661 2 6 0.005984613 0.011881209 0.079856883 3 6 -0.004225445 0.017548175 -0.010559773 4 6 0.005191892 0.011716098 -0.017984775 5 1 -0.004934563 -0.004016775 0.010104420 6 1 0.017436296 -0.026525682 -0.019143166 7 1 0.002017326 0.002765999 -0.007858472 8 1 -0.001581798 0.003722774 0.014373978 9 6 0.021436659 -0.002200006 0.046418888 10 1 0.008805731 0.000357112 -0.004452424 11 1 -0.003705348 -0.007421772 -0.011609337 12 6 -0.024518995 -0.009112850 -0.049118552 13 1 -0.010214793 -0.000008136 0.006830846 14 1 0.006095907 -0.003756812 0.014981143 ------------------------------------------------------------------- Cartesian Forces: Max 0.079856883 RMS 0.021137415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030414681 RMS 0.009044841 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.73D-02 DEPred=-7.15D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 8.80D-01 DXNew= 8.4853D-01 2.6387D+00 Trust test= 9.42D-01 RLast= 8.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01114 0.01666 0.01812 0.02142 0.02188 Eigenvalues --- 0.02311 0.02785 0.03953 0.04162 0.06493 Eigenvalues --- 0.06738 0.09373 0.10204 0.10899 0.11732 Eigenvalues --- 0.12963 0.14457 0.15254 0.15680 0.16007 Eigenvalues --- 0.20920 0.21246 0.21969 0.24872 0.33684 Eigenvalues --- 0.33723 0.33757 0.37065 0.37229 0.37230 Eigenvalues --- 0.37460 0.38800 0.42225 0.45094 0.46054 Eigenvalues --- 0.46583 RFO step: Lambda=-4.26120523D-02 EMin= 1.11432443D-02 Quartic linear search produced a step of 0.56526. Iteration 1 RMS(Cart)= 0.07164442 RMS(Int)= 0.02532200 Iteration 2 RMS(Cart)= 0.01228777 RMS(Int)= 0.01121812 Iteration 3 RMS(Cart)= 0.00053783 RMS(Int)= 0.01120504 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.01120503 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.01120503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74536 0.01690 -0.08907 0.14462 0.05906 2.80442 R2 2.53597 0.00281 0.00362 -0.00396 0.00003 2.53600 R3 2.04680 0.00461 0.00560 0.00777 0.01337 2.06018 R4 2.55019 0.00270 -0.00512 0.00758 0.00588 2.55608 R5 2.03580 0.01776 -0.17912 0.25545 0.07633 2.11213 R6 2.05815 -0.00073 -0.00585 0.00149 -0.00436 2.05379 R7 2.84228 -0.00900 -0.00310 -0.00802 -0.01136 2.83093 R8 2.06280 -0.00164 -0.00604 -0.00116 -0.00720 2.05560 R9 2.86608 -0.01315 -0.00593 -0.01648 -0.02549 2.84059 R10 2.06826 -0.00042 -0.00676 0.00870 0.00194 2.07020 R11 2.15923 -0.01268 -0.00821 -0.02283 -0.03104 2.12819 R12 3.03475 -0.03041 -0.03020 -0.04978 -0.08338 2.95136 R13 2.06348 -0.00119 -0.00801 0.00706 -0.00096 2.06252 R14 2.18159 -0.01428 -0.00695 -0.02764 -0.03459 2.14700 A1 2.10532 -0.00248 0.02396 -0.00066 0.01097 2.11629 A2 1.98713 0.00707 0.01562 0.04849 0.04728 2.03441 A3 2.12925 -0.00049 0.01858 -0.00274 -0.00183 2.12743 A4 2.07366 -0.00385 0.04570 0.00661 0.01240 2.08606 A5 1.84481 0.01562 0.08338 0.12476 0.15543 2.00024 A6 1.95283 0.01208 0.09453 0.09648 0.13770 2.09053 A7 2.11533 0.00285 0.01529 -0.00062 0.01300 2.12833 A8 2.12925 -0.00043 0.00552 0.00271 0.01144 2.14068 A9 2.03856 -0.00242 -0.02077 -0.00197 -0.02441 2.01415 A10 2.09545 0.00360 0.01703 0.00817 0.02542 2.12086 A11 2.14872 -0.00065 0.00000 0.00493 -0.00037 2.14835 A12 2.00979 -0.00187 -0.00727 0.00097 -0.00689 2.00290 A13 1.91129 -0.00101 0.00199 -0.01360 -0.01341 1.89788 A14 1.89065 -0.00069 0.01198 0.00295 0.01110 1.90176 A15 2.00007 0.00675 0.00763 0.02193 0.01585 2.01592 A16 1.83988 0.00130 -0.00125 0.00088 0.00410 1.84398 A17 2.02595 -0.01044 -0.06440 -0.04409 -0.10607 1.91988 A18 1.77944 0.00468 0.05745 0.03752 0.09717 1.87661 A19 1.98484 0.00726 -0.00298 0.02936 0.01514 1.99999 A20 1.96013 -0.00132 0.00901 -0.02017 -0.01658 1.94355 A21 1.86567 -0.00013 0.01286 0.00474 0.01291 1.87858 A22 2.06929 -0.01094 -0.05893 -0.04943 -0.10708 1.96221 A23 1.73093 0.00542 0.06784 0.04359 0.11298 1.84391 A24 1.81548 0.00122 -0.00541 0.00525 0.00598 1.82146 D1 0.48568 -0.02015 -0.15798 -0.18223 -0.34536 0.14033 D2 2.69570 0.00746 0.03548 0.06661 0.10641 2.80211 D3 -3.01827 -0.00853 -0.03317 -0.05488 -0.08888 -3.10714 D4 -0.80824 0.01908 0.16029 0.19396 0.36289 -0.44536 D5 2.69185 0.01258 0.11603 0.14775 0.26491 2.95676 D6 -0.17969 0.00794 0.07847 0.08384 0.16263 -0.01706 D7 -0.05748 -0.00152 -0.01831 -0.00080 -0.01579 -0.07327 D8 -2.92903 -0.00616 -0.05588 -0.06471 -0.11806 -3.04709 D9 2.55356 0.01544 0.10081 0.14934 0.25651 2.81007 D10 -0.57735 0.01483 0.09747 0.13505 0.23910 -0.33825 D11 0.39583 -0.01471 -0.09424 -0.12320 -0.22265 0.17318 D12 -2.73507 -0.01533 -0.09759 -0.13749 -0.24007 -2.97514 D13 0.35302 0.00263 0.02338 0.01092 0.03495 0.38797 D14 2.76401 -0.00783 -0.06673 -0.05596 -0.12442 2.63959 D15 -1.53875 -0.00712 -0.06151 -0.05721 -0.11840 -1.65716 D16 -2.77833 0.00201 0.01984 -0.00278 0.01838 -2.75995 D17 -0.36734 -0.00845 -0.07026 -0.06966 -0.14098 -0.50832 D18 1.61308 -0.00774 -0.06504 -0.07091 -0.13497 1.47811 D19 2.28885 -0.00346 -0.03460 -0.00415 -0.04052 2.24834 D20 -1.99618 -0.00282 -0.02872 -0.00865 -0.03682 -2.03300 D21 -0.02302 0.00625 0.05117 0.05162 0.10373 0.08070 D22 -0.59481 -0.00866 -0.07474 -0.06619 -0.14104 -0.73584 D23 1.40334 -0.00802 -0.06886 -0.07069 -0.13734 1.26601 D24 -2.90668 0.00105 0.01103 -0.01042 0.00321 -2.90348 D25 -0.04721 -0.01066 -0.10613 -0.09115 -0.19663 -0.24384 D26 -2.40931 -0.00447 -0.03711 -0.03579 -0.07681 -2.48612 D27 1.92697 -0.00521 -0.05770 -0.05119 -0.10598 1.82099 D28 -2.30334 -0.00560 -0.04605 -0.04923 -0.09660 -2.39995 D29 1.61774 0.00058 0.02296 0.00613 0.02321 1.64095 D30 -0.32916 -0.00015 0.00237 -0.00927 -0.00596 -0.33512 D31 1.99079 -0.00542 -0.05684 -0.05411 -0.10739 1.88340 D32 -0.37131 0.00076 0.01218 0.00124 0.01242 -0.35889 D33 -2.31821 0.00003 -0.00841 -0.01416 -0.01675 -2.33496 Item Value Threshold Converged? Maximum Force 0.030415 0.000450 NO RMS Force 0.009045 0.000300 NO Maximum Displacement 0.299850 0.001800 NO RMS Displacement 0.074626 0.001200 NO Predicted change in Energy=-4.764951D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863167 0.262876 -0.020919 2 6 0 0.620787 0.269836 -0.034642 3 6 0 1.282985 1.442799 0.088743 4 6 0 -1.565110 1.406306 -0.048925 5 1 0 -1.346784 -0.711718 -0.090296 6 1 0 1.093964 -0.675571 0.328052 7 1 0 2.327736 1.484905 0.385218 8 1 0 -2.640932 1.409304 -0.209727 9 6 0 -0.921052 2.764278 -0.074148 10 1 0 -1.353461 3.343674 -0.897222 11 1 0 -1.198564 3.318447 0.866165 12 6 0 0.637188 2.767649 -0.179408 13 1 0 1.093080 3.560016 0.416876 14 1 0 0.871144 3.053413 -1.253849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484033 0.000000 3 C 2.451574 1.352617 0.000000 4 C 1.341991 2.463719 2.851654 0.000000 5 H 1.090198 2.199519 3.404363 2.129648 0.000000 6 H 2.198369 1.117694 2.140208 3.398087 2.476606 7 H 3.440954 2.136902 1.086819 3.917768 4.307362 8 H 2.123769 3.459459 3.935396 1.087778 2.487532 9 C 2.502638 2.932758 2.575000 1.503175 3.502007 10 H 3.240311 3.753689 3.396514 2.125511 4.134898 11 H 3.199363 3.662720 3.206326 2.151286 4.144757 12 C 2.924051 2.502058 1.498061 2.592373 4.006255 13 H 3.858718 3.354432 2.150894 3.452740 4.945490 14 H 3.509280 3.049171 2.136878 3.178071 4.522087 6 7 8 9 10 6 H 0.000000 7 H 2.488597 0.000000 8 H 4.311075 5.004732 0.000000 9 C 4.006822 3.521710 2.193701 0.000000 10 H 4.862666 4.318668 2.423225 1.095503 0.000000 11 H 4.636532 4.003496 2.623509 1.126190 1.770356 12 C 3.510260 2.195948 3.548534 1.561795 2.193113 13 H 4.236518 2.414843 4.354428 2.220593 2.785538 14 H 4.056770 2.696001 4.015964 2.165008 2.271630 11 12 13 14 11 H 0.000000 12 C 2.183251 0.000000 13 H 2.347733 1.091438 0.000000 14 H 2.974624 1.136143 1.759893 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.309550 -0.688534 0.016837 2 6 0 -1.257016 0.793000 0.085033 3 6 0 -0.072772 1.426120 -0.077130 4 6 0 -0.187986 -1.423002 -0.043108 5 1 0 -2.293262 -1.146790 0.120967 6 1 0 -2.205600 1.306281 -0.208175 7 1 0 -0.014894 2.479921 -0.336610 8 1 0 -0.208982 -2.503880 0.077399 9 6 0 1.188259 -0.818948 -0.067675 10 1 0 1.797174 -1.298933 0.706254 11 1 0 1.683113 -1.075522 -1.046241 12 6 0 1.244312 0.733360 0.094802 13 1 0 2.017343 1.189374 -0.526256 14 1 0 1.593624 0.917571 1.160104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0083727 4.9419984 2.5830329 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3003650130 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995591 0.001221 -0.000067 -0.093789 Ang= 10.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.427486537563E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0022 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 0.012741678 -0.001049006 -0.020104679 2 6 -0.007613939 0.004750224 0.046140006 3 6 -0.006960884 -0.008831383 -0.005672445 4 6 0.006501785 0.000864549 -0.011428033 5 1 0.001411450 0.001100907 0.003368581 6 1 -0.003768278 0.008637604 -0.016523590 7 1 0.001558476 -0.000501760 -0.004728945 8 1 -0.001431700 0.000416886 0.007747559 9 6 0.009611345 0.000694620 0.018389253 10 1 -0.000257599 0.003475257 -0.004392405 11 1 0.000033468 -0.004600278 -0.005576929 12 6 -0.011516205 -0.004913561 -0.021890198 13 1 -0.001348937 0.003065011 0.005847249 14 1 0.001039341 -0.003109069 0.008824576 ------------------------------------------------------------------- Cartesian Forces: Max 0.046140006 RMS 0.010754522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016324752 RMS 0.004652563 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.98D-02 DEPred=-4.76D-02 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-01 DXNew= 1.4270D+00 2.8828D+00 Trust test= 8.35D-01 RLast= 9.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01009 0.01492 0.01741 0.02117 0.02161 Eigenvalues --- 0.02228 0.02937 0.04146 0.04414 0.06322 Eigenvalues --- 0.06642 0.09183 0.10387 0.10572 0.12730 Eigenvalues --- 0.14212 0.14765 0.15890 0.15972 0.16074 Eigenvalues --- 0.21055 0.21486 0.21984 0.28646 0.33680 Eigenvalues --- 0.33715 0.33745 0.34966 0.37228 0.37230 Eigenvalues --- 0.37379 0.37987 0.42505 0.44871 0.46480 Eigenvalues --- 0.47223 RFO step: Lambda=-1.30661824D-02 EMin= 1.00941617D-02 Quartic linear search produced a step of 0.55186. Iteration 1 RMS(Cart)= 0.04539610 RMS(Int)= 0.01421088 Iteration 2 RMS(Cart)= 0.00743294 RMS(Int)= 0.00947206 Iteration 3 RMS(Cart)= 0.00010686 RMS(Int)= 0.00947108 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00947108 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00947108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80442 -0.01632 0.03259 -0.11128 -0.07494 2.72948 R2 2.53600 -0.00207 0.00001 -0.01041 -0.00998 2.52601 R3 2.06018 -0.00182 0.00738 -0.01113 -0.00375 2.05643 R4 2.55608 -0.01428 0.00325 -0.04648 -0.03997 2.51610 R5 2.11213 -0.01426 0.04213 -0.12671 -0.08458 2.02755 R6 2.05379 0.00019 -0.00240 0.00153 -0.00088 2.05291 R7 2.83093 -0.00223 -0.00627 0.00460 -0.00211 2.82881 R8 2.05560 0.00027 -0.00397 0.00235 -0.00162 2.05398 R9 2.84059 -0.00358 -0.01407 0.00336 -0.01383 2.82676 R10 2.07020 0.00524 0.00107 0.02390 0.02497 2.09517 R11 2.12819 -0.00693 -0.01713 -0.01637 -0.03350 2.09469 R12 2.95136 -0.01215 -0.04602 -0.01760 -0.06688 2.88449 R13 2.06252 0.00486 -0.00053 0.02263 0.02210 2.08462 R14 2.14700 -0.00891 -0.01909 -0.02297 -0.04206 2.10494 A1 2.11629 -0.00076 0.00605 -0.00006 0.00159 2.11788 A2 2.03441 -0.00005 0.02609 -0.00794 0.00614 2.04056 A3 2.12743 0.00127 -0.00101 0.00897 -0.00374 2.12369 A4 2.08606 0.00328 0.00684 0.02839 0.00030 2.08636 A5 2.00024 0.00071 0.08578 0.01192 0.05057 2.05080 A6 2.09053 0.00137 0.07599 0.02319 0.05178 2.14231 A7 2.12833 -0.00036 0.00717 -0.00910 -0.00420 2.12414 A8 2.14068 0.00029 0.00631 0.00279 0.01288 2.15356 A9 2.01415 0.00007 -0.01347 0.00616 -0.00947 2.00468 A10 2.12086 0.00052 0.01403 -0.00107 0.01028 2.13114 A11 2.14835 0.00032 -0.00021 0.00972 0.00381 2.15216 A12 2.00290 -0.00040 -0.00380 0.00339 -0.00317 1.99973 A13 1.89788 0.00089 -0.00740 0.00859 0.00081 1.89869 A14 1.90176 0.00086 0.00613 -0.00396 0.00178 1.90354 A15 2.01592 -0.00303 0.00875 -0.02559 -0.02633 1.98959 A16 1.84398 -0.00020 0.00226 0.00073 0.00469 1.84867 A17 1.91988 -0.00095 -0.05853 0.01505 -0.04238 1.87750 A18 1.87661 0.00267 0.05362 0.00703 0.06337 1.93998 A19 1.99999 0.00047 0.00836 -0.00491 -0.00416 1.99583 A20 1.94355 -0.00069 -0.00915 -0.00826 -0.01976 1.92380 A21 1.87858 0.00008 0.00713 -0.00402 0.00052 1.87910 A22 1.96221 -0.00212 -0.05909 0.00069 -0.05837 1.90384 A23 1.84391 0.00170 0.06235 0.00733 0.07127 1.91518 A24 1.82146 0.00089 0.00330 0.01162 0.01808 1.83954 D1 0.14033 -0.00769 -0.19059 -0.05301 -0.24379 -0.10346 D2 2.80211 0.00390 0.05872 0.08627 0.14613 2.94824 D3 -3.10714 -0.00284 -0.04905 -0.04239 -0.08935 3.08669 D4 -0.44536 0.00874 0.20026 0.09690 0.30057 -0.14479 D5 2.95676 0.00663 0.14619 0.09077 0.23754 -3.08888 D6 -0.01706 0.00337 0.08975 -0.00011 0.08962 0.07256 D7 -0.07327 0.00161 -0.00871 0.08064 0.07509 0.00182 D8 -3.04709 -0.00164 -0.06515 -0.01024 -0.07283 -3.11992 D9 2.81007 0.00671 0.14156 0.09424 0.23787 3.04794 D10 -0.33825 0.00614 0.13195 0.06484 0.19914 -0.13911 D11 0.17318 -0.00533 -0.12287 -0.04931 -0.17202 0.00116 D12 -2.97514 -0.00591 -0.13248 -0.07871 -0.21075 3.09729 D13 0.38797 -0.00017 0.01928 -0.02685 -0.00712 0.38085 D14 2.63959 -0.00336 -0.06866 -0.03765 -0.10655 2.53305 D15 -1.65716 -0.00262 -0.06534 -0.03036 -0.09501 -1.75217 D16 -2.75995 -0.00072 0.01014 -0.05452 -0.04342 -2.80337 D17 -0.50832 -0.00391 -0.07780 -0.06533 -0.14285 -0.65117 D18 1.47811 -0.00317 -0.07448 -0.05804 -0.13132 1.34680 D19 2.24834 -0.00002 -0.02236 0.04790 0.02458 2.27292 D20 -2.03300 0.00069 -0.02032 0.05124 0.03153 -2.00147 D21 0.08070 0.00275 0.05724 0.03976 0.09725 0.17795 D22 -0.73584 -0.00314 -0.07783 -0.03691 -0.11434 -0.85018 D23 1.26601 -0.00244 -0.07579 -0.03357 -0.10740 1.15861 D24 -2.90348 -0.00038 0.00177 -0.04506 -0.04167 -2.94515 D25 -0.24384 -0.00380 -0.10851 -0.02424 -0.13163 -0.37547 D26 -2.48612 -0.00130 -0.04239 -0.00880 -0.05227 -2.53839 D27 1.82099 -0.00230 -0.05849 -0.02706 -0.08326 1.73773 D28 -2.39995 -0.00194 -0.05331 -0.02872 -0.08237 -2.48232 D29 1.64095 0.00055 0.01281 -0.01328 -0.00300 1.63795 D30 -0.33512 -0.00044 -0.00329 -0.03155 -0.03399 -0.36911 D31 1.88340 -0.00268 -0.05927 -0.04114 -0.09899 1.78440 D32 -0.35889 -0.00018 0.00685 -0.02570 -0.01963 -0.37852 D33 -2.33496 -0.00118 -0.00924 -0.04397 -0.05062 -2.38558 Item Value Threshold Converged? Maximum Force 0.016325 0.000450 NO RMS Force 0.004653 0.000300 NO Maximum Displacement 0.267870 0.001800 NO RMS Displacement 0.049530 0.001200 NO Predicted change in Energy=-1.095994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835576 0.274046 -0.064744 2 6 0 0.598526 0.280642 0.107108 3 6 0 1.253247 1.439975 0.116259 4 6 0 -1.537133 1.411361 -0.098212 5 1 0 -1.320802 -0.698520 -0.118452 6 1 0 1.077889 -0.658179 0.307153 7 1 0 2.317425 1.493001 0.328103 8 1 0 -2.621046 1.419329 -0.178623 9 6 0 -0.906589 2.767104 -0.053993 10 1 0 -1.323707 3.381911 -0.876960 11 1 0 -1.204303 3.274404 0.885527 12 6 0 0.611291 2.751258 -0.214304 13 1 0 1.047442 3.555517 0.402006 14 1 0 0.881150 3.004365 -1.264949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444377 0.000000 3 C 2.399028 1.331464 0.000000 4 C 1.336708 2.425226 2.798756 0.000000 5 H 1.088215 2.166438 3.354695 2.121038 0.000000 6 H 2.160717 1.072936 2.114105 3.359413 2.436491 7 H 3.403174 2.115010 1.086354 3.878921 4.270699 8 H 2.124275 3.426936 3.885554 1.086921 2.485868 9 C 2.494093 2.910983 2.540699 1.495855 3.490885 10 H 3.249122 3.779053 3.376136 2.129570 4.150332 11 H 3.168773 3.580327 3.161717 2.132944 4.099472 12 C 2.872694 2.491468 1.496944 2.534665 3.955140 13 H 3.812043 3.318629 2.144651 3.395240 4.896559 14 H 3.441262 3.062856 2.119789 3.122023 4.458071 6 7 8 9 10 6 H 0.000000 7 H 2.482833 0.000000 8 H 4.270145 4.964946 0.000000 9 C 3.975066 3.487636 2.184351 0.000000 10 H 4.846867 4.275278 2.454076 1.108715 0.000000 11 H 4.583462 3.985811 2.565322 1.108461 1.769796 12 C 3.480501 2.188221 3.496184 1.526405 2.140339 13 H 4.214874 2.423281 4.284651 2.155869 2.699674 14 H 3.990543 2.623914 3.994723 2.172261 2.270346 11 12 13 14 11 H 0.000000 12 C 2.186251 0.000000 13 H 2.320167 1.103132 0.000000 14 H 3.007754 1.113886 1.763565 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.173035 -0.861265 0.072513 2 6 0 -1.363398 0.567390 -0.021991 3 6 0 -0.301628 1.369136 -0.073410 4 6 0 0.044370 -1.407379 -0.007941 5 1 0 -2.068606 -1.472509 0.164954 6 1 0 -2.368154 0.927104 -0.132727 7 1 0 -0.401469 2.439387 -0.230765 8 1 0 0.197433 -2.483258 0.013326 9 6 0 1.300925 -0.602089 -0.108734 10 1 0 2.022907 -0.970717 0.647643 11 1 0 1.772013 -0.788032 -1.094729 12 6 0 1.101954 0.891747 0.133709 13 1 0 1.796128 1.457283 -0.510644 14 1 0 1.394631 1.145503 1.178069 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2053305 4.9884988 2.6510306 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2504060779 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996788 0.000014 -0.000855 -0.080075 Ang= 9.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.330599452760E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0017 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 -0.013066718 -0.009193812 -0.000797157 2 6 0.001320047 -0.003609082 0.005269237 3 6 0.014475475 0.011032754 -0.001344509 4 6 -0.007515085 0.004084861 -0.003191577 5 1 -0.000825571 -0.001034920 -0.000499623 6 1 0.004165782 -0.007453473 0.000257617 7 1 0.002364636 0.000373135 -0.000591098 8 1 -0.001415606 -0.000603144 0.000271007 9 6 -0.005986988 0.001577082 -0.002607513 10 1 -0.003134337 0.001901938 -0.000087040 11 1 0.000670415 -0.000223715 0.001202865 12 6 0.006632164 0.001456456 0.000359854 13 1 0.002314456 0.002046960 0.001742345 14 1 0.000001330 -0.000355040 0.000015591 ------------------------------------------------------------------- Cartesian Forces: Max 0.014475475 RMS 0.004674704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017999883 RMS 0.003983201 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.69D-03 DEPred=-1.10D-02 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 2.4000D+00 2.3515D+00 Trust test= 8.84D-01 RLast= 7.84D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01440 0.01733 0.02050 0.02083 Eigenvalues --- 0.02160 0.02429 0.04273 0.04588 0.06288 Eigenvalues --- 0.06598 0.09056 0.10248 0.10447 0.12596 Eigenvalues --- 0.14572 0.15929 0.15956 0.16064 0.16176 Eigenvalues --- 0.21372 0.21670 0.21898 0.31247 0.33664 Eigenvalues --- 0.33722 0.34163 0.35246 0.37229 0.37231 Eigenvalues --- 0.37288 0.38108 0.42396 0.44736 0.46466 Eigenvalues --- 0.53876 RFO step: Lambda=-3.21124807D-03 EMin= 1.00401216D-02 Quartic linear search produced a step of -0.10622. Iteration 1 RMS(Cart)= 0.02208635 RMS(Int)= 0.00048702 Iteration 2 RMS(Cart)= 0.00041301 RMS(Int)= 0.00030905 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72948 0.01800 0.00796 0.04231 0.05015 2.77963 R2 2.52601 0.00885 0.00106 0.01275 0.01385 2.53986 R3 2.05643 0.00132 0.00040 -0.00029 0.00010 2.05653 R4 2.51610 0.01759 0.00425 0.02179 0.02589 2.54199 R5 2.02755 0.00843 0.00898 0.00710 0.01609 2.04364 R6 2.05291 0.00222 0.00009 0.00625 0.00634 2.05925 R7 2.82881 0.00370 0.00022 0.01007 0.01026 2.83907 R8 2.05398 0.00139 0.00017 0.00450 0.00467 2.05865 R9 2.82676 0.00626 0.00147 0.01370 0.01532 2.84208 R10 2.09517 0.00230 -0.00265 0.01118 0.00853 2.10370 R11 2.09469 0.00074 0.00356 0.00006 0.00362 2.09830 R12 2.88449 0.01322 0.00710 0.03112 0.03832 2.92281 R13 2.08462 0.00338 -0.00235 0.01358 0.01123 2.09585 R14 2.10494 -0.00010 0.00447 -0.00321 0.00126 2.10620 A1 2.11788 -0.00201 -0.00017 -0.00954 -0.00950 2.10838 A2 2.04056 0.00132 -0.00065 0.00232 0.00211 2.04266 A3 2.12369 0.00070 0.00040 0.00703 0.00785 2.13154 A4 2.08636 0.00169 -0.00003 0.01648 0.01736 2.10372 A5 2.05080 -0.00055 -0.00537 -0.00429 -0.00819 2.04261 A6 2.14231 -0.00103 -0.00550 -0.00143 -0.00546 2.13685 A7 2.12414 0.00230 0.00045 0.00600 0.00660 2.13074 A8 2.15356 -0.00373 -0.00137 -0.01181 -0.01350 2.14006 A9 2.00468 0.00145 0.00101 0.00617 0.00733 2.01200 A10 2.13114 -0.00018 -0.00109 -0.00168 -0.00269 2.12845 A11 2.15216 -0.00087 -0.00041 -0.00476 -0.00488 2.14728 A12 1.99973 0.00106 0.00034 0.00722 0.00763 2.00737 A13 1.89869 -0.00203 -0.00009 -0.00316 -0.00346 1.89523 A14 1.90354 -0.00077 -0.00019 -0.00669 -0.00708 1.89646 A15 1.98959 0.00344 0.00280 0.00679 0.00985 1.99944 A16 1.84867 -0.00004 -0.00050 -0.00560 -0.00601 1.84266 A17 1.87750 0.00118 0.00450 0.02053 0.02496 1.90246 A18 1.93998 -0.00202 -0.00673 -0.01221 -0.01904 1.92094 A19 1.99583 0.00187 0.00044 0.00746 0.00801 2.00384 A20 1.92380 -0.00183 0.00210 -0.00903 -0.00692 1.91688 A21 1.87910 -0.00017 -0.00005 -0.00530 -0.00537 1.87373 A22 1.90384 0.00131 0.00620 0.01557 0.02176 1.92560 A23 1.91518 -0.00152 -0.00757 -0.01183 -0.01932 1.89586 A24 1.83954 0.00016 -0.00192 0.00227 0.00032 1.83986 D1 -0.10346 -0.00026 0.02590 -0.05574 -0.03012 -0.13359 D2 2.94824 0.00108 -0.01552 0.07423 0.05860 3.00684 D3 3.08669 -0.00063 0.00949 -0.05151 -0.04232 3.04437 D4 -0.14479 0.00071 -0.03193 0.07846 0.04640 -0.09839 D5 -3.08888 0.00031 -0.02523 0.04586 0.02043 -3.06845 D6 0.07256 -0.00036 -0.00952 -0.00493 -0.01462 0.05793 D7 0.00182 0.00071 -0.00798 0.04127 0.03307 0.03489 D8 -3.11992 0.00004 0.00774 -0.00953 -0.00199 -3.12191 D9 3.04794 0.00079 -0.02527 0.07612 0.05091 3.09885 D10 -0.13911 0.00142 -0.02115 0.08658 0.06537 -0.07374 D11 0.00116 -0.00066 0.01827 -0.06089 -0.04267 -0.04151 D12 3.09729 -0.00003 0.02239 -0.05043 -0.02821 3.06908 D13 0.38085 -0.00206 0.00076 -0.05656 -0.05561 0.32524 D14 2.53305 -0.00038 0.01132 -0.03754 -0.02615 2.50689 D15 -1.75217 -0.00123 0.01009 -0.04244 -0.03222 -1.78439 D16 -2.80337 -0.00143 0.00461 -0.04672 -0.04204 -2.84540 D17 -0.65117 0.00024 0.01517 -0.02769 -0.01258 -0.66375 D18 1.34680 -0.00060 0.01395 -0.03259 -0.01865 1.32815 D19 2.27292 0.00202 -0.00261 0.05936 0.05687 2.32979 D20 -2.00147 0.00046 -0.00335 0.04741 0.04417 -1.95730 D21 0.17795 -0.00028 -0.01033 0.03106 0.02078 0.19874 D22 -0.85018 0.00142 0.01215 0.01213 0.02414 -0.82604 D23 1.15861 -0.00014 0.01141 0.00018 0.01145 1.17006 D24 -2.94515 -0.00089 0.00443 -0.01618 -0.01194 -2.95709 D25 -0.37547 -0.00028 0.01398 -0.00797 0.00625 -0.36922 D26 -2.53839 -0.00024 0.00555 -0.01360 -0.00791 -2.54630 D27 1.73773 -0.00033 0.00884 -0.01849 -0.00951 1.72822 D28 -2.48232 -0.00073 0.00875 -0.02276 -0.01402 -2.49634 D29 1.63795 -0.00069 0.00032 -0.02839 -0.02819 1.60977 D30 -0.36911 -0.00078 0.00361 -0.03328 -0.02978 -0.39890 D31 1.78440 -0.00028 0.01052 -0.02141 -0.01076 1.77364 D32 -0.37852 -0.00024 0.00208 -0.02704 -0.02492 -0.40344 D33 -2.38558 -0.00033 0.00538 -0.03193 -0.02652 -2.41210 Item Value Threshold Converged? Maximum Force 0.018000 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.069410 0.001800 NO RMS Displacement 0.021968 0.001200 NO Predicted change in Energy=-1.828344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856063 0.264816 -0.057173 2 6 0 0.600923 0.284210 0.143838 3 6 0 1.279187 1.445536 0.116519 4 6 0 -1.557587 1.409577 -0.118960 5 1 0 -1.334231 -0.710948 -0.116949 6 1 0 1.086546 -0.667243 0.312478 7 1 0 2.352083 1.493666 0.301034 8 1 0 -2.643940 1.416327 -0.199980 9 6 0 -0.915601 2.768489 -0.063169 10 1 0 -1.350946 3.400032 -0.869960 11 1 0 -1.205897 3.259692 0.889396 12 6 0 0.624336 2.758377 -0.207123 13 1 0 1.074059 3.564721 0.407373 14 1 0 0.884944 3.008963 -1.261406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470915 0.000000 3 C 2.446132 1.345164 0.000000 4 C 1.344036 2.448404 2.846757 0.000000 5 H 1.088270 2.191613 3.396304 2.132257 0.000000 6 H 2.186116 1.081449 2.130574 3.389802 2.458958 7 H 3.454069 2.134024 1.089710 3.933063 4.315547 8 H 2.131403 3.453844 3.935982 1.089392 2.499507 9 C 2.504389 2.917935 2.568966 1.503962 3.504944 10 H 3.276448 3.813913 3.422104 2.137431 4.179409 11 H 3.160326 3.560049 3.172403 2.136210 4.098193 12 C 2.903776 2.499045 1.502374 2.566675 3.985013 13 H 3.851045 3.324916 2.148865 3.441981 4.935192 14 H 3.465779 3.078906 2.120945 3.135151 4.480207 6 7 8 9 10 6 H 0.000000 7 H 2.504246 0.000000 8 H 4.303534 5.021678 0.000000 9 C 3.994241 3.526412 2.198685 0.000000 10 H 4.886947 4.326417 2.460852 1.113231 0.000000 11 H 4.583552 4.015500 2.579284 1.110375 1.770894 12 C 3.495497 2.200643 3.533098 1.546684 2.180095 13 H 4.233046 2.435964 4.336819 2.194115 2.745788 14 H 4.004029 2.624850 4.014491 2.176134 2.303339 11 12 13 14 11 H 0.000000 12 C 2.191671 0.000000 13 H 2.350232 1.109075 0.000000 14 H 3.010055 1.114550 1.769026 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.236423 -0.801555 0.069616 2 6 0 -1.322723 0.662461 -0.043531 3 6 0 -0.206948 1.413630 -0.059607 4 6 0 -0.049045 -1.428002 0.005368 5 1 0 -2.173271 -1.345945 0.171045 6 1 0 -2.312526 1.092603 -0.112802 7 1 0 -0.239601 2.495985 -0.181717 8 1 0 0.031146 -2.514345 0.019642 9 6 0 1.259252 -0.695234 -0.110008 10 1 0 1.976358 -1.132141 0.620850 11 1 0 1.693243 -0.898667 -1.111606 12 6 0 1.164819 0.830195 0.127437 13 1 0 1.892431 1.366003 -0.515631 14 1 0 1.478631 1.047543 1.174578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0490040 4.9639138 2.6018110 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5581898150 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999448 -0.000948 -0.000798 0.033197 Ang= -3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.317447167174E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0016 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 0.003110816 0.003042399 0.002630614 2 6 -0.004462097 0.006735514 -0.003167678 3 6 -0.002636857 -0.002521450 0.000273719 4 6 0.002882784 -0.000961399 -0.000371510 5 1 0.000713838 0.000576479 0.000086952 6 1 0.000774120 -0.002081794 0.001453509 7 1 -0.001110080 -0.000159008 -0.000820674 8 1 0.000931270 0.000035290 -0.000857510 9 6 0.001323304 -0.001475015 -0.000746960 10 1 0.001195502 -0.000419473 0.001578143 11 1 0.000809289 -0.000774799 0.000134979 12 6 -0.001659361 -0.001194868 -0.001137733 13 1 -0.002009561 -0.000688904 0.000151503 14 1 0.000137033 -0.000112973 0.000792646 ------------------------------------------------------------------- Cartesian Forces: Max 0.006735514 RMS 0.001926501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006180318 RMS 0.001443646 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.32D-03 DEPred=-1.83D-03 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 3.9548D+00 6.3908D-01 Trust test= 7.19D-01 RLast= 2.13D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.01451 0.01700 0.01957 0.02049 Eigenvalues --- 0.02158 0.02590 0.04273 0.04492 0.06259 Eigenvalues --- 0.06586 0.09217 0.10337 0.10593 0.12664 Eigenvalues --- 0.14739 0.15965 0.15997 0.16078 0.16301 Eigenvalues --- 0.21397 0.21650 0.21902 0.30994 0.33672 Eigenvalues --- 0.33723 0.34202 0.35692 0.37195 0.37230 Eigenvalues --- 0.37389 0.39243 0.42486 0.44818 0.46526 Eigenvalues --- 0.64040 RFO step: Lambda=-3.39278022D-04 EMin= 9.99810290D-03 Quartic linear search produced a step of -0.19354. Iteration 1 RMS(Cart)= 0.01113946 RMS(Int)= 0.00011517 Iteration 2 RMS(Cart)= 0.00010166 RMS(Int)= 0.00004965 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77963 -0.00618 -0.00971 -0.00612 -0.01584 2.76378 R2 2.53986 -0.00415 -0.00268 -0.00251 -0.00522 2.53464 R3 2.05653 -0.00084 -0.00002 -0.00135 -0.00137 2.05516 R4 2.54199 -0.00520 -0.00501 0.00070 -0.00430 2.53769 R5 2.04364 0.00241 -0.00311 0.02361 0.02050 2.06414 R6 2.05925 -0.00124 -0.00123 -0.00119 -0.00242 2.05683 R7 2.83907 -0.00248 -0.00199 -0.00187 -0.00383 2.83525 R8 2.05865 -0.00086 -0.00090 -0.00089 -0.00180 2.05685 R9 2.84208 -0.00310 -0.00297 -0.00189 -0.00487 2.83720 R10 2.10370 -0.00185 -0.00165 -0.00219 -0.00384 2.09986 R11 2.09830 -0.00044 -0.00070 -0.00004 -0.00074 2.09756 R12 2.92281 -0.00490 -0.00742 -0.00041 -0.00781 2.91500 R13 2.09585 -0.00123 -0.00217 -0.00005 -0.00222 2.09363 R14 2.10620 -0.00074 -0.00024 -0.00129 -0.00153 2.10467 A1 2.10838 0.00029 0.00184 -0.00093 0.00081 2.10919 A2 2.04266 -0.00053 -0.00041 -0.00137 -0.00176 2.04091 A3 2.13154 0.00025 -0.00152 0.00279 0.00129 2.13283 A4 2.10372 0.00058 -0.00336 0.00656 0.00336 2.10708 A5 2.04261 -0.00047 0.00159 -0.00415 -0.00237 2.04024 A6 2.13685 -0.00011 0.00106 -0.00241 -0.00116 2.13568 A7 2.13074 -0.00001 -0.00128 0.00240 0.00110 2.13184 A8 2.14006 0.00000 0.00261 -0.00356 -0.00092 2.13914 A9 2.01200 0.00002 -0.00142 0.00143 0.00000 2.01200 A10 2.12845 0.00012 0.00052 0.00024 0.00081 2.12925 A11 2.14728 -0.00016 0.00094 -0.00286 -0.00198 2.14530 A12 2.00737 0.00004 -0.00148 0.00239 0.00096 2.00832 A13 1.89523 0.00075 0.00067 0.00476 0.00548 1.90072 A14 1.89646 0.00000 0.00137 -0.00301 -0.00159 1.89487 A15 1.99944 -0.00023 -0.00191 0.00224 0.00031 1.99975 A16 1.84266 0.00022 0.00116 0.00028 0.00141 1.84407 A17 1.90246 -0.00065 -0.00483 0.00011 -0.00469 1.89777 A18 1.92094 -0.00004 0.00368 -0.00441 -0.00073 1.92021 A19 2.00384 -0.00052 -0.00155 -0.00063 -0.00217 2.00167 A20 1.91688 0.00078 0.00134 0.00023 0.00153 1.91841 A21 1.87373 0.00021 0.00104 0.00233 0.00339 1.87712 A22 1.92560 -0.00109 -0.00421 -0.00729 -0.01149 1.91411 A23 1.89586 0.00044 0.00374 0.00296 0.00667 1.90254 A24 1.83986 0.00027 -0.00006 0.00309 0.00303 1.84288 D1 -0.13359 0.00037 0.00583 0.00182 0.00771 -0.12588 D2 3.00684 -0.00030 -0.01134 0.00027 -0.01104 2.99580 D3 3.04437 0.00008 0.00819 -0.01334 -0.00509 3.03928 D4 -0.09839 -0.00059 -0.00898 -0.01489 -0.02384 -0.12223 D5 -3.06845 -0.00042 -0.00395 -0.00909 -0.01303 -3.08148 D6 0.05793 -0.00063 0.00283 -0.02869 -0.02583 0.03211 D7 0.03489 -0.00013 -0.00640 0.00676 0.00039 0.03528 D8 -3.12191 -0.00035 0.00038 -0.01284 -0.01241 -3.13431 D9 3.09885 -0.00026 -0.00985 0.01110 0.00121 3.10006 D10 -0.07374 -0.00006 -0.01265 0.02206 0.00941 -0.06433 D11 -0.04151 0.00044 0.00826 0.01274 0.02101 -0.02050 D12 3.06908 0.00064 0.00546 0.02370 0.02921 3.09829 D13 0.32524 0.00002 0.01076 -0.01914 -0.00842 0.31682 D14 2.50689 -0.00119 0.00506 -0.02920 -0.02417 2.48272 D15 -1.78439 -0.00037 0.00624 -0.02420 -0.01800 -1.80240 D16 -2.84540 0.00021 0.00814 -0.00885 -0.00072 -2.84613 D17 -0.66375 -0.00101 0.00243 -0.01891 -0.01648 -0.68023 D18 1.32815 -0.00018 0.00361 -0.01391 -0.01031 1.31784 D19 2.32979 0.00021 -0.01101 0.03501 0.02397 2.35376 D20 -1.95730 0.00086 -0.00855 0.03626 0.02768 -1.92962 D21 0.19874 0.00065 -0.00402 0.02976 0.02571 0.22445 D22 -0.82604 0.00002 -0.00467 0.01665 0.01199 -0.81405 D23 1.17006 0.00067 -0.00222 0.01790 0.01569 1.18575 D24 -2.95709 0.00045 0.00231 0.01140 0.01373 -2.94336 D25 -0.36922 -0.00011 -0.00121 -0.00678 -0.00806 -0.37728 D26 -2.54630 0.00012 0.00153 -0.00064 0.00084 -2.54546 D27 1.72822 0.00015 0.00184 -0.00204 -0.00025 1.72797 D28 -2.49634 -0.00044 0.00271 -0.01459 -0.01186 -2.50820 D29 1.60977 -0.00020 0.00546 -0.00844 -0.00296 1.60681 D30 -0.39890 -0.00018 0.00576 -0.00984 -0.00405 -0.40294 D31 1.77364 -0.00031 0.00208 -0.01255 -0.01050 1.76314 D32 -0.40344 -0.00008 0.00482 -0.00640 -0.00160 -0.40504 D33 -2.41210 -0.00006 0.00513 -0.00780 -0.00269 -2.41479 Item Value Threshold Converged? Maximum Force 0.006180 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.043941 0.001800 NO RMS Displacement 0.011167 0.001200 NO Predicted change in Energy=-2.534198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853958 0.268046 -0.052187 2 6 0 0.595397 0.288656 0.142601 3 6 0 1.276281 1.445545 0.105730 4 6 0 -1.553961 1.409626 -0.128337 5 1 0 -1.329670 -0.708336 -0.108164 6 1 0 1.081716 -0.670150 0.335731 7 1 0 2.348795 1.492267 0.285200 8 1 0 -2.638696 1.416137 -0.217823 9 6 0 -0.912979 2.765686 -0.062047 10 1 0 -1.346374 3.408050 -0.858476 11 1 0 -1.198208 3.244920 0.897661 12 6 0 0.622188 2.757744 -0.212608 13 1 0 1.062305 3.560140 0.411813 14 1 0 0.884978 3.017881 -1.263175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462532 0.000000 3 C 2.439131 1.342890 0.000000 4 C 1.341271 2.439205 2.840131 0.000000 5 H 1.087546 2.182375 3.387615 2.129901 0.000000 6 H 2.185755 1.092297 2.137035 3.389339 2.452200 7 H 3.445312 2.131529 1.088430 3.925474 4.304474 8 H 2.128577 3.443905 3.928435 1.088440 2.497791 9 C 2.498357 2.907363 2.561988 1.501383 3.499227 10 H 3.279055 3.808313 3.414592 2.137730 4.184241 11 H 3.143645 3.539298 3.160380 2.132495 4.081323 12 C 2.898852 2.494652 1.500348 2.561278 3.979242 13 H 3.837349 3.315582 2.147320 3.429477 4.920549 14 H 3.471597 3.083623 2.121145 3.134128 4.485912 6 7 8 9 10 6 H 0.000000 7 H 2.506809 0.000000 8 H 4.301219 5.013372 0.000000 9 C 3.992744 3.518714 2.196281 0.000000 10 H 4.894227 4.316537 2.459319 1.111198 0.000000 11 H 4.565259 4.003515 2.581425 1.109982 1.769910 12 C 3.501756 2.197821 3.526089 1.542553 2.171470 13 H 4.231018 2.438685 4.323262 2.181157 2.727361 14 H 4.024522 2.620635 4.009317 2.176914 2.301074 11 12 13 14 11 H 0.000000 12 C 2.187209 0.000000 13 H 2.333523 1.107900 0.000000 14 H 3.010053 1.113741 1.769483 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.253637 -0.767785 0.065637 2 6 0 -1.301976 0.689877 -0.043371 3 6 0 -0.171792 1.415104 -0.052551 4 6 0 -0.084358 -1.422893 0.014355 5 1 0 -2.204447 -1.286099 0.165979 6 1 0 -2.290222 1.146055 -0.134939 7 1 0 -0.178930 2.497075 -0.170735 8 1 0 -0.030662 -2.509745 0.038258 9 6 0 1.237801 -0.723343 -0.114782 10 1 0 1.955282 -1.174058 0.604132 11 1 0 1.651931 -0.933583 -1.122927 12 6 0 1.184434 0.799172 0.127228 13 1 0 1.919419 1.306936 -0.528070 14 1 0 1.514799 1.012631 1.169204 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0774242 4.9802155 2.6139562 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7177685306 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000134 -0.000693 0.012343 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.314531915628E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0016 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 0.000071391 -0.000550854 0.000752124 2 6 0.001878879 -0.000261858 0.000355238 3 6 -0.000403698 -0.001391553 0.000735444 4 6 -0.000275788 0.000944789 0.000295609 5 1 -0.000051780 -0.000073417 0.000038659 6 1 -0.000972001 0.002354067 -0.000260749 7 1 -0.000285259 -0.000169254 -0.000766819 8 1 0.000231865 0.000064785 -0.000935442 9 6 0.000029380 -0.000218975 -0.001326527 10 1 0.000106003 0.000118167 0.000873490 11 1 0.000470971 -0.000482348 0.000504416 12 6 -0.000302042 -0.000210494 -0.001006123 13 1 -0.000559647 -0.000074468 0.000268596 14 1 0.000061726 -0.000048586 0.000472084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002354067 RMS 0.000716537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545235 RMS 0.000466364 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.92D-04 DEPred=-2.53D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 3.9548D+00 2.7794D-01 Trust test= 1.15D+00 RLast= 9.26D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00944 0.01148 0.01499 0.01824 0.02066 Eigenvalues --- 0.02184 0.02454 0.04164 0.04468 0.06268 Eigenvalues --- 0.06596 0.09147 0.10314 0.10468 0.12648 Eigenvalues --- 0.15905 0.15985 0.16033 0.16135 0.20466 Eigenvalues --- 0.21577 0.21801 0.22755 0.31096 0.33644 Eigenvalues --- 0.33733 0.34200 0.35896 0.37109 0.37234 Eigenvalues --- 0.37383 0.39270 0.42974 0.44767 0.48273 Eigenvalues --- 0.60411 RFO step: Lambda=-2.17218745D-04 EMin= 9.43817996D-03 Quartic linear search produced a step of 0.18594. Iteration 1 RMS(Cart)= 0.01519809 RMS(Int)= 0.00013621 Iteration 2 RMS(Cart)= 0.00016290 RMS(Int)= 0.00003946 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76378 0.00020 -0.00295 0.00569 0.00275 2.76654 R2 2.53464 0.00047 -0.00097 0.00108 0.00010 2.53473 R3 2.05516 0.00009 -0.00025 0.00028 0.00003 2.05519 R4 2.53769 -0.00193 -0.00080 -0.00333 -0.00411 2.53359 R5 2.06414 -0.00255 0.00381 -0.01148 -0.00767 2.05648 R6 2.05683 -0.00041 -0.00045 -0.00170 -0.00215 2.05468 R7 2.83525 -0.00020 -0.00071 -0.00106 -0.00176 2.83349 R8 2.05685 -0.00015 -0.00033 -0.00080 -0.00114 2.05571 R9 2.83720 -0.00066 -0.00091 -0.00245 -0.00338 2.83382 R10 2.09986 -0.00060 -0.00071 -0.00232 -0.00304 2.09682 R11 2.09756 0.00011 -0.00014 -0.00018 -0.00032 2.09725 R12 2.91500 -0.00079 -0.00145 -0.00311 -0.00456 2.91044 R13 2.09363 -0.00012 -0.00041 -0.00006 -0.00047 2.09316 R14 2.10467 -0.00044 -0.00028 -0.00254 -0.00282 2.10184 A1 2.10919 -0.00025 0.00015 -0.00189 -0.00192 2.10728 A2 2.04091 0.00014 -0.00033 0.00132 0.00098 2.04188 A3 2.13283 0.00011 0.00024 0.00097 0.00119 2.13402 A4 2.10708 0.00031 0.00062 0.00281 0.00336 2.11044 A5 2.04024 0.00006 -0.00044 0.00044 0.00002 2.04026 A6 2.13568 -0.00038 -0.00022 -0.00312 -0.00332 2.13236 A7 2.13184 -0.00004 0.00020 0.00082 0.00105 2.13288 A8 2.13914 -0.00001 -0.00017 -0.00161 -0.00183 2.13731 A9 2.01200 0.00005 0.00000 0.00076 0.00078 2.01278 A10 2.12925 0.00023 0.00015 0.00170 0.00190 2.13115 A11 2.14530 -0.00032 -0.00037 -0.00309 -0.00360 2.14170 A12 2.00832 0.00010 0.00018 0.00126 0.00149 2.00982 A13 1.90072 0.00021 0.00102 0.00596 0.00703 1.90774 A14 1.89487 -0.00012 -0.00030 -0.00449 -0.00475 1.89011 A15 1.99975 0.00011 0.00006 0.00163 0.00155 2.00130 A16 1.84407 0.00008 0.00026 0.00082 0.00107 1.84514 A17 1.89777 -0.00009 -0.00087 -0.00041 -0.00127 1.89650 A18 1.92021 -0.00018 -0.00014 -0.00344 -0.00353 1.91668 A19 2.00167 0.00017 -0.00040 0.00085 0.00035 2.00202 A20 1.91841 -0.00002 0.00028 -0.00154 -0.00127 1.91714 A21 1.87712 0.00009 0.00063 0.00303 0.00366 1.88078 A22 1.91411 -0.00035 -0.00214 -0.00846 -0.01058 1.90354 A23 1.90254 -0.00001 0.00124 0.00401 0.00526 1.90779 A24 1.84288 0.00013 0.00056 0.00262 0.00320 1.84608 D1 -0.12588 0.00007 0.00143 0.00111 0.00257 -0.12330 D2 2.99580 0.00009 -0.00205 0.00824 0.00620 3.00200 D3 3.03928 -0.00010 -0.00095 -0.01746 -0.01837 3.02092 D4 -0.12223 -0.00008 -0.00443 -0.01033 -0.01474 -0.13697 D5 -3.08148 -0.00034 -0.00242 -0.02070 -0.02310 -3.10458 D6 0.03211 -0.00027 -0.00480 -0.02659 -0.03136 0.00074 D7 0.03528 -0.00016 0.00007 -0.00114 -0.00104 0.03424 D8 -3.13431 -0.00009 -0.00231 -0.00703 -0.00930 3.13957 D9 3.10006 0.00020 0.00023 0.02068 0.02089 3.12095 D10 -0.06433 0.00015 0.00175 0.01931 0.02106 -0.04327 D11 -0.02050 0.00018 0.00391 0.01311 0.01703 -0.00347 D12 3.09829 0.00013 0.00543 0.01174 0.01720 3.11549 D13 0.31682 -0.00009 -0.00157 -0.01374 -0.01532 0.30150 D14 2.48272 -0.00045 -0.00449 -0.02559 -0.03011 2.45262 D15 -1.80240 -0.00025 -0.00335 -0.02164 -0.02499 -1.82738 D16 -2.84613 -0.00014 -0.00013 -0.01501 -0.01515 -2.86128 D17 -0.68023 -0.00050 -0.00306 -0.02687 -0.02994 -0.71016 D18 1.31784 -0.00030 -0.00192 -0.02291 -0.02482 1.29302 D19 2.35376 0.00034 0.00446 0.03501 0.03946 2.39323 D20 -1.92962 0.00048 0.00515 0.03673 0.04188 -1.88774 D21 0.22445 0.00022 0.00478 0.02993 0.03471 0.25917 D22 -0.81405 0.00040 0.00223 0.02951 0.03175 -0.78230 D23 1.18575 0.00055 0.00292 0.03122 0.03416 1.21991 D24 -2.94336 0.00029 0.00255 0.02442 0.02699 -2.91636 D25 -0.37728 -0.00010 -0.00150 -0.01057 -0.01205 -0.38933 D26 -2.54546 0.00008 0.00016 -0.00240 -0.00226 -2.54772 D27 1.72797 0.00012 -0.00005 -0.00312 -0.00317 1.72480 D28 -2.50820 -0.00038 -0.00221 -0.01911 -0.02128 -2.52948 D29 1.60681 -0.00020 -0.00055 -0.01094 -0.01149 1.59532 D30 -0.40294 -0.00015 -0.00075 -0.01167 -0.01240 -0.41534 D31 1.76314 -0.00033 -0.00195 -0.01797 -0.01992 1.74322 D32 -0.40504 -0.00015 -0.00030 -0.00980 -0.01013 -0.41516 D33 -2.41479 -0.00010 -0.00050 -0.01053 -0.01104 -2.42582 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.064173 0.001800 NO RMS Displacement 0.015206 0.001200 NO Predicted change in Energy=-1.181506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856673 0.268443 -0.041714 2 6 0 0.594064 0.292794 0.153295 3 6 0 1.277436 1.444920 0.097360 4 6 0 -1.554368 1.409752 -0.140609 5 1 0 -1.330731 -0.708707 -0.098573 6 1 0 1.079218 -0.659344 0.359022 7 1 0 2.351913 1.489716 0.257645 8 1 0 -2.636477 1.418107 -0.251782 9 6 0 -0.911315 2.762135 -0.061063 10 1 0 -1.345211 3.421112 -0.841239 11 1 0 -1.188212 3.223005 0.909820 12 6 0 0.620810 2.755548 -0.217842 13 1 0 1.052798 3.554587 0.416049 14 1 0 0.884561 3.024143 -1.264450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463988 0.000000 3 C 2.440873 1.340716 0.000000 4 C 1.341322 2.439208 2.842002 0.000000 5 H 1.087560 2.184326 3.388072 2.130645 0.000000 6 H 2.183817 1.088240 2.129715 3.386232 2.453505 7 H 3.446179 2.129212 1.087290 3.927344 4.303699 8 H 2.129215 3.444824 3.929546 1.087837 2.500357 9 C 2.494366 2.899959 2.559450 1.499595 3.496293 10 H 3.288956 3.812645 3.415345 2.140140 4.196090 11 H 3.121662 3.512118 3.146601 2.127289 4.061469 12 C 2.898219 2.490706 1.499419 2.559010 3.977915 13 H 3.828102 3.304356 2.145395 3.421622 4.911387 14 H 3.481502 3.091060 2.121985 3.133312 4.494547 6 7 8 9 10 6 H 0.000000 7 H 2.499698 0.000000 8 H 4.300614 5.014846 0.000000 9 C 3.980605 3.516999 2.195215 0.000000 10 H 4.895775 4.313533 2.454966 1.109591 0.000000 11 H 4.529598 3.995261 2.589295 1.109814 1.769210 12 C 3.493480 2.196619 3.521338 1.540140 2.167220 13 H 4.214399 2.444684 4.315240 2.171026 2.710911 14 H 4.030090 2.612348 4.000319 2.177603 2.304035 11 12 13 14 11 H 0.000000 12 C 2.182361 0.000000 13 H 2.318595 1.107652 0.000000 14 H 3.010545 1.112248 1.770240 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.270845 -0.740627 0.059700 2 6 0 -1.282570 0.719262 -0.049144 3 6 0 -0.139387 1.419704 -0.043413 4 6 0 -0.115582 -1.421348 0.026091 5 1 0 -2.233558 -1.235491 0.164962 6 1 0 -2.254836 1.197680 -0.149541 7 1 0 -0.122665 2.502394 -0.141916 8 1 0 -0.083146 -2.507772 0.071068 9 6 0 1.216935 -0.749425 -0.121224 10 1 0 1.942206 -1.215941 0.577014 11 1 0 1.602571 -0.960094 -1.140337 12 6 0 1.201350 0.770449 0.127315 13 1 0 1.941005 1.253874 -0.540595 14 1 0 1.549010 0.977260 1.163393 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0773870 4.9953836 2.6185754 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7902989449 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000160 -0.000908 0.011427 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.313068493298E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0016 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 0.000815935 -0.000353015 -0.000443488 2 6 -0.000712553 -0.001691179 0.000657245 3 6 0.000193612 0.000552084 0.000506264 4 6 -0.000486929 -0.000214206 0.000751069 5 1 0.000066600 0.000024296 0.000316070 6 1 -0.000222194 0.000142629 -0.000163107 7 1 0.000321649 -0.000049662 -0.000358889 8 1 -0.000038160 -0.000049448 -0.000786331 9 6 -0.000703166 0.000477382 -0.001310684 10 1 -0.000521093 0.000326017 0.000334924 11 1 0.000123259 -0.000072655 0.000825234 12 6 0.000617895 0.000551375 -0.000417453 13 1 0.000459136 0.000319549 0.000155541 14 1 0.000086009 0.000036833 -0.000066394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691179 RMS 0.000537471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329956 RMS 0.000347370 Search for a local minimum. Step number 9 out of a maximum of 81 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 6 7 8 9 DE= -1.46D-04 DEPred=-1.18D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.9548D+00 3.8613D-01 Trust test= 1.24D+00 RLast= 1.29D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00520 0.01017 0.01496 0.01828 0.02118 Eigenvalues --- 0.02234 0.02652 0.04154 0.04476 0.06284 Eigenvalues --- 0.06602 0.09538 0.10309 0.10673 0.12667 Eigenvalues --- 0.15925 0.15995 0.16037 0.16187 0.21325 Eigenvalues --- 0.21555 0.21830 0.23862 0.32169 0.33667 Eigenvalues --- 0.33744 0.34498 0.35999 0.37001 0.37239 Eigenvalues --- 0.37397 0.40195 0.43114 0.45435 0.48732 Eigenvalues --- 0.65165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.13340618D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34822 -0.34822 Iteration 1 RMS(Cart)= 0.01747216 RMS(Int)= 0.00019218 Iteration 2 RMS(Cart)= 0.00022276 RMS(Int)= 0.00004584 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76654 -0.00053 0.00096 -0.00640 -0.00544 2.76110 R2 2.53473 0.00065 0.00003 0.00042 0.00044 2.53517 R3 2.05519 -0.00007 0.00001 -0.00096 -0.00095 2.05424 R4 2.53359 0.00133 -0.00143 0.00250 0.00108 2.53466 R5 2.05648 -0.00025 -0.00267 0.00579 0.00312 2.05960 R6 2.05468 0.00026 -0.00075 0.00022 -0.00053 2.05415 R7 2.83349 0.00085 -0.00061 0.00221 0.00161 2.83510 R8 2.05571 0.00012 -0.00040 -0.00001 -0.00041 2.05531 R9 2.83382 0.00083 -0.00118 0.00170 0.00051 2.83433 R10 2.09682 0.00016 -0.00106 -0.00056 -0.00161 2.09521 R11 2.09725 0.00066 -0.00011 0.00274 0.00263 2.09988 R12 2.91044 0.00130 -0.00159 0.00453 0.00295 2.91339 R13 2.09316 0.00050 -0.00016 0.00186 0.00169 2.09485 R14 2.10184 0.00009 -0.00098 -0.00021 -0.00120 2.10065 A1 2.10728 0.00027 -0.00067 0.00034 -0.00048 2.10680 A2 2.04188 -0.00023 0.00034 -0.00182 -0.00145 2.04044 A3 2.13402 -0.00005 0.00041 0.00148 0.00193 2.13595 A4 2.11044 -0.00023 0.00117 0.00125 0.00228 2.11272 A5 2.04026 -0.00002 0.00001 -0.00179 -0.00178 2.03848 A6 2.13236 0.00026 -0.00116 0.00077 -0.00038 2.13199 A7 2.13288 -0.00015 0.00036 -0.00047 -0.00006 2.13283 A8 2.13731 0.00030 -0.00064 0.00063 -0.00010 2.13721 A9 2.01278 -0.00015 0.00027 -0.00023 0.00009 2.01287 A10 2.13115 -0.00015 0.00066 -0.00036 0.00037 2.13152 A11 2.14170 0.00019 -0.00125 -0.00078 -0.00218 2.13952 A12 2.00982 -0.00004 0.00052 0.00131 0.00190 2.01172 A13 1.90774 0.00003 0.00245 0.00469 0.00717 1.91491 A14 1.89011 -0.00003 -0.00166 -0.00407 -0.00574 1.88437 A15 2.00130 -0.00022 0.00054 -0.00156 -0.00119 2.00011 A16 1.84514 -0.00008 0.00037 0.00008 0.00047 1.84561 A17 1.89650 0.00034 -0.00044 0.00682 0.00639 1.90289 A18 1.91668 -0.00003 -0.00123 -0.00583 -0.00705 1.90963 A19 2.00202 -0.00034 0.00012 -0.00260 -0.00259 1.99942 A20 1.91714 -0.00011 -0.00044 -0.00223 -0.00265 1.91448 A21 1.88078 0.00015 0.00128 0.00289 0.00418 1.88496 A22 1.90354 0.00039 -0.00368 0.00108 -0.00260 1.90093 A23 1.90779 0.00005 0.00183 0.00047 0.00234 1.91014 A24 1.84608 -0.00013 0.00111 0.00067 0.00178 1.84786 D1 -0.12330 -0.00020 0.00090 -0.01068 -0.00977 -0.13307 D2 3.00200 0.00001 0.00216 0.00476 0.00694 3.00893 D3 3.02092 -0.00002 -0.00640 -0.00904 -0.01542 3.00550 D4 -0.13697 0.00019 -0.00513 0.00640 0.00128 -0.13569 D5 -3.10458 -0.00006 -0.00804 -0.01715 -0.02519 -3.12977 D6 0.00074 0.00007 -0.01092 -0.01132 -0.02223 -0.02149 D7 0.03424 -0.00025 -0.00036 -0.01888 -0.01923 0.01502 D8 3.13957 -0.00012 -0.00324 -0.01305 -0.01627 3.12330 D9 3.12095 0.00029 0.00727 0.02564 0.03293 -3.12930 D10 -0.04327 0.00014 0.00733 0.02178 0.02913 -0.01414 D11 -0.00347 0.00008 0.00593 0.00939 0.01533 0.01186 D12 3.11549 -0.00008 0.00599 0.00553 0.01154 3.12702 D13 0.30150 -0.00005 -0.00533 -0.01174 -0.01706 0.28444 D14 2.45262 0.00013 -0.01048 -0.01398 -0.02445 2.42816 D15 -1.82738 0.00000 -0.00870 -0.01277 -0.02145 -1.84884 D16 -2.86128 -0.00020 -0.00528 -0.01536 -0.02062 -2.88190 D17 -0.71016 -0.00002 -0.01042 -0.01759 -0.02801 -0.73818 D18 1.29302 -0.00014 -0.00864 -0.01639 -0.02501 1.26801 D19 2.39323 0.00038 0.01374 0.03155 0.04530 2.43853 D20 -1.88774 0.00029 0.01458 0.03192 0.04651 -1.84123 D21 0.25917 0.00007 0.01209 0.02015 0.03224 0.29141 D22 -0.78230 0.00050 0.01105 0.03698 0.04805 -0.73425 D23 1.21991 0.00042 0.01190 0.03735 0.04925 1.26917 D24 -2.91636 0.00019 0.00940 0.02558 0.03499 -2.88138 D25 -0.38933 0.00004 -0.00420 -0.00828 -0.01244 -0.40178 D26 -2.54772 0.00012 -0.00079 -0.00431 -0.00508 -2.55280 D27 1.72480 0.00004 -0.00110 -0.00596 -0.00705 1.71775 D28 -2.52948 -0.00011 -0.00741 -0.01849 -0.02588 -2.55536 D29 1.59532 -0.00003 -0.00400 -0.01452 -0.01852 1.57680 D30 -0.41534 -0.00011 -0.00432 -0.01617 -0.02049 -0.43583 D31 1.74322 -0.00018 -0.00694 -0.01923 -0.02614 1.71708 D32 -0.41516 -0.00010 -0.00353 -0.01526 -0.01878 -0.43394 D33 -2.42582 -0.00019 -0.00384 -0.01691 -0.02075 -2.44657 Item Value Threshold Converged? Maximum Force 0.001330 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.081658 0.001800 NO RMS Displacement 0.017480 0.001200 NO Predicted change in Energy=-7.121510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857070 0.269029 -0.034650 2 6 0 0.589518 0.296316 0.169030 3 6 0 1.277547 1.445067 0.091320 4 6 0 -1.553835 1.409261 -0.153663 5 1 0 -1.328235 -0.709242 -0.086381 6 1 0 1.073418 -0.656181 0.384572 7 1 0 2.355124 1.485304 0.228430 8 1 0 -2.632214 1.416058 -0.294993 9 6 0 -0.911981 2.761620 -0.060158 10 1 0 -1.353994 3.438706 -0.818760 11 1 0 -1.177350 3.199534 0.926042 12 6 0 0.621092 2.756975 -0.222963 13 1 0 1.052760 3.553254 0.416164 14 1 0 0.883034 3.030512 -1.268071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461111 0.000000 3 C 2.440393 1.341287 0.000000 4 C 1.341557 2.436543 2.842186 0.000000 5 H 1.087055 2.180403 3.385664 2.131544 0.000000 6 H 2.181408 1.089893 2.131410 3.384997 2.447968 7 H 3.444811 2.129457 1.087010 3.928325 4.299101 8 H 2.129458 3.442193 3.928906 1.087622 2.502155 9 C 2.493326 2.895643 2.559353 1.499865 3.495832 10 H 3.302819 3.824602 3.424594 2.144980 4.212187 11 H 3.100543 3.481891 3.130724 2.124284 4.040581 12 C 2.900051 2.491886 1.500270 2.559579 3.979094 13 H 3.825809 3.298986 2.144879 3.422827 4.908213 14 H 3.489280 3.102779 2.125375 3.131883 4.502429 6 7 8 9 10 6 H 0.000000 7 H 2.500622 0.000000 8 H 4.299731 5.015207 0.000000 9 C 3.977556 3.519409 2.196563 0.000000 10 H 4.910034 4.320873 2.449344 1.108737 0.000000 11 H 4.497298 3.987935 2.605445 1.111207 1.769955 12 C 3.496188 2.197219 3.519552 1.541700 2.172716 13 H 4.209604 2.451084 4.318840 2.171122 2.707512 14 H 4.044648 2.606574 3.988773 2.180237 2.317929 11 12 13 14 11 H 0.000000 12 C 2.179556 0.000000 13 H 2.314840 1.108549 0.000000 14 H 3.014612 1.111614 1.771641 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.290163 -0.706437 0.057108 2 6 0 -1.261767 0.749832 -0.058305 3 6 0 -0.102021 1.423229 -0.034326 4 6 0 -0.152786 -1.417602 0.037254 5 1 0 -2.266599 -1.172759 0.161052 6 1 0 -2.222723 1.253231 -0.163285 7 1 0 -0.059818 2.506957 -0.107424 8 1 0 -0.147782 -2.502738 0.110576 9 6 0 1.195096 -0.781047 -0.128900 10 1 0 1.927109 -1.274657 0.541774 11 1 0 1.546476 -0.987296 -1.162715 12 6 0 1.223105 0.738806 0.128203 13 1 0 1.969045 1.203841 -0.547219 14 1 0 1.585512 0.932746 1.161032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0790342 4.9944306 2.6200960 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7927653572 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.000376 -0.000992 0.013163 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312333651025E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0016 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 -0.000907581 0.000147633 -0.000210537 2 6 0.002087870 -0.002045503 0.000371074 3 6 -0.000449792 0.000448461 0.000212962 4 6 -0.000508575 -0.000061578 0.000093690 5 1 -0.000318934 -0.000158184 0.000038473 6 1 -0.000291785 0.000853454 -0.000230300 7 1 0.000302723 0.000069168 0.000202337 8 1 -0.000095309 0.000022835 -0.000324711 9 6 0.000112728 0.000362073 -0.000154375 10 1 -0.000177573 0.000038180 0.000138902 11 1 -0.000085542 0.000010112 0.000378587 12 6 -0.000093442 0.000265068 -0.000199240 13 1 0.000383610 0.000117713 -0.000240972 14 1 0.000041603 -0.000069431 -0.000075890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087870 RMS 0.000540254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001603388 RMS 0.000300642 Search for a local minimum. Step number 10 out of a maximum of 81 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 6 7 8 9 10 DE= -7.35D-05 DEPred=-7.12D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.9548D+00 4.4788D-01 Trust test= 1.03D+00 RLast= 1.49D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.01014 0.01504 0.01922 0.02144 Eigenvalues --- 0.02258 0.02607 0.04173 0.04559 0.06295 Eigenvalues --- 0.06619 0.09473 0.10290 0.10666 0.12646 Eigenvalues --- 0.15954 0.16002 0.16041 0.16196 0.21521 Eigenvalues --- 0.21792 0.22696 0.25265 0.32614 0.33692 Eigenvalues --- 0.33754 0.35373 0.36184 0.36938 0.37245 Eigenvalues --- 0.37471 0.39766 0.43191 0.45296 0.48850 Eigenvalues --- 0.64175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.15461844D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98810 0.10962 -0.09772 Iteration 1 RMS(Cart)= 0.00430148 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76110 0.00160 0.00033 0.00375 0.00408 2.76518 R2 2.53517 0.00050 0.00000 0.00031 0.00031 2.53549 R3 2.05424 0.00028 0.00001 0.00039 0.00040 2.05464 R4 2.53466 0.00061 -0.00041 0.00111 0.00071 2.53537 R5 2.05960 -0.00092 -0.00079 -0.00253 -0.00331 2.05629 R6 2.05415 0.00033 -0.00020 0.00074 0.00054 2.05469 R7 2.83510 0.00037 -0.00019 0.00042 0.00024 2.83534 R8 2.05531 0.00014 -0.00011 0.00021 0.00010 2.05541 R9 2.83433 0.00047 -0.00034 0.00056 0.00022 2.83455 R10 2.09521 0.00000 -0.00028 -0.00034 -0.00061 2.09460 R11 2.09988 0.00036 -0.00006 0.00095 0.00088 2.10076 R12 2.91339 0.00041 -0.00048 0.00046 -0.00002 2.91337 R13 2.09485 0.00010 -0.00007 0.00024 0.00017 2.09502 R14 2.10065 0.00006 -0.00026 -0.00009 -0.00036 2.10029 A1 2.10680 0.00010 -0.00018 0.00044 0.00022 2.10701 A2 2.04044 0.00016 0.00011 0.00049 0.00061 2.04104 A3 2.13595 -0.00027 0.00009 -0.00092 -0.00082 2.13512 A4 2.11272 -0.00065 0.00030 -0.00241 -0.00213 2.11059 A5 2.03848 0.00045 0.00002 0.00146 0.00149 2.03997 A6 2.13199 0.00020 -0.00032 0.00095 0.00064 2.13263 A7 2.13283 -0.00017 0.00010 -0.00045 -0.00034 2.13249 A8 2.13721 0.00041 -0.00018 0.00126 0.00107 2.13828 A9 2.01287 -0.00023 0.00008 -0.00085 -0.00077 2.01210 A10 2.13152 0.00000 0.00018 0.00012 0.00032 2.13184 A11 2.13952 0.00005 -0.00033 -0.00013 -0.00050 2.13902 A12 2.01172 -0.00004 0.00012 0.00007 0.00021 2.01193 A13 1.91491 -0.00012 0.00060 -0.00017 0.00045 1.91536 A14 1.88437 -0.00002 -0.00040 -0.00029 -0.00068 1.88370 A15 2.00011 0.00001 0.00017 -0.00077 -0.00065 1.99946 A16 1.84561 -0.00003 0.00010 0.00005 0.00015 1.84576 A17 1.90289 0.00009 -0.00020 0.00136 0.00117 1.90405 A18 1.90963 0.00006 -0.00026 -0.00015 -0.00040 1.90922 A19 1.99942 0.00005 0.00006 -0.00072 -0.00069 1.99873 A20 1.91448 -0.00018 -0.00009 -0.00116 -0.00125 1.91324 A21 1.88496 -0.00003 0.00031 0.00044 0.00075 1.88571 A22 1.90093 0.00021 -0.00100 0.00143 0.00044 1.90137 A23 1.91014 0.00005 0.00049 0.00081 0.00130 1.91144 A24 1.84786 -0.00011 0.00029 -0.00084 -0.00054 1.84732 D1 -0.13307 -0.00001 0.00037 -0.00130 -0.00093 -0.13399 D2 3.00893 0.00000 0.00052 -0.00074 -0.00021 3.00872 D3 3.00550 0.00002 -0.00161 0.00004 -0.00156 3.00394 D4 -0.13569 0.00003 -0.00146 0.00060 -0.00085 -0.13653 D5 -3.12977 -0.00006 -0.00196 -0.00445 -0.00641 -3.13618 D6 -0.02149 0.00002 -0.00280 -0.00203 -0.00483 -0.02631 D7 0.01502 -0.00009 0.00013 -0.00587 -0.00574 0.00928 D8 3.12330 -0.00001 -0.00072 -0.00346 -0.00416 3.11914 D9 -3.12930 0.00000 0.00165 0.00202 0.00367 -3.12563 D10 -0.01414 -0.00006 0.00171 0.00014 0.00185 -0.01229 D11 0.01186 -0.00001 0.00148 0.00144 0.00292 0.01478 D12 3.12702 -0.00007 0.00154 -0.00045 0.00110 3.12812 D13 0.28444 0.00014 -0.00129 0.00390 0.00260 0.28704 D14 2.42816 0.00030 -0.00265 0.00437 0.00171 2.42987 D15 -1.84884 0.00006 -0.00219 0.00301 0.00082 -1.84801 D16 -2.88190 0.00007 -0.00124 0.00213 0.00090 -2.88100 D17 -0.73818 0.00024 -0.00259 0.00260 0.00001 -0.73816 D18 1.26801 0.00000 -0.00213 0.00125 -0.00088 1.26714 D19 2.43853 0.00011 0.00332 0.00718 0.01050 2.44903 D20 -1.84123 0.00000 0.00354 0.00700 0.01054 -1.83069 D21 0.29141 0.00007 0.00301 0.00608 0.00908 0.30049 D22 -0.73425 0.00018 0.00253 0.00945 0.01198 -0.72227 D23 1.26917 0.00008 0.00275 0.00927 0.01202 1.28119 D24 -2.88138 0.00015 0.00222 0.00834 0.01057 -2.87081 D25 -0.40178 -0.00013 -0.00103 -0.00657 -0.00759 -0.40937 D26 -2.55280 -0.00009 -0.00016 -0.00565 -0.00581 -2.55861 D27 1.71775 -0.00010 -0.00023 -0.00589 -0.00611 1.71164 D28 -2.55536 -0.00006 -0.00177 -0.00685 -0.00862 -2.56398 D29 1.57680 -0.00002 -0.00090 -0.00594 -0.00684 1.56996 D30 -0.43583 -0.00003 -0.00097 -0.00617 -0.00714 -0.44297 D31 1.71708 -0.00011 -0.00164 -0.00759 -0.00922 1.70786 D32 -0.43394 -0.00007 -0.00077 -0.00667 -0.00744 -0.44138 D33 -2.44657 -0.00008 -0.00083 -0.00691 -0.00774 -2.45432 Item Value Threshold Converged? Maximum Force 0.001603 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.019875 0.001800 NO RMS Displacement 0.004303 0.001200 NO Predicted change in Energy=-1.470435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857857 0.268960 -0.034339 2 6 0 0.590559 0.295694 0.171927 3 6 0 1.277400 1.445412 0.091623 4 6 0 -1.554002 1.409425 -0.156574 5 1 0 -1.330181 -0.709006 -0.085772 6 1 0 1.074104 -0.654421 0.389908 7 1 0 2.355475 1.486605 0.226794 8 1 0 -2.631408 1.416654 -0.305510 9 6 0 -0.911963 2.761492 -0.058376 10 1 0 -1.356498 3.442636 -0.811375 11 1 0 -1.174168 3.193724 0.931698 12 6 0 0.620675 2.756737 -0.225116 13 1 0 1.054415 3.553751 0.411843 14 1 0 0.881264 3.028549 -1.270811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463273 0.000000 3 C 2.441153 1.341661 0.000000 4 C 1.341723 2.438740 2.842487 0.000000 5 H 1.087269 2.182904 3.387103 2.131399 0.000000 6 H 2.182908 1.088140 2.130634 3.386007 2.451497 7 H 3.446208 2.129838 1.087296 3.928986 4.301449 8 H 2.129840 3.444643 3.929036 1.087676 2.501980 9 C 2.493235 2.896683 2.558881 1.499980 3.495714 10 H 3.305246 3.828989 3.426620 2.145162 4.214656 11 H 3.096373 3.477081 3.126100 2.124224 4.036197 12 C 2.900256 2.493047 1.500395 2.559134 3.979526 13 H 3.826972 3.299646 2.144145 3.424189 4.909687 14 H 3.488372 3.103950 2.125905 3.129474 4.501569 6 7 8 9 10 6 H 0.000000 7 H 2.500502 0.000000 8 H 4.301602 5.015700 0.000000 9 C 3.976667 3.518921 2.196852 0.000000 10 H 4.912920 4.322337 2.446610 1.108412 0.000000 11 H 4.489597 3.983657 2.610021 1.111675 1.770171 12 C 3.495690 2.197041 3.518285 1.541688 2.173331 13 H 4.208275 2.449509 4.320542 2.171502 2.705755 14 H 4.044681 2.606474 3.983577 2.181051 2.321665 11 12 13 14 11 H 0.000000 12 C 2.179595 0.000000 13 H 2.316561 1.108639 0.000000 14 H 3.017140 1.111426 1.771198 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.289014 -0.709294 0.057075 2 6 0 -1.263809 0.749086 -0.059796 3 6 0 -0.103980 1.423004 -0.033634 4 6 0 -0.149982 -1.418175 0.039297 5 1 0 -2.264359 -1.178417 0.160897 6 1 0 -2.223480 1.250774 -0.166518 7 1 0 -0.062468 2.507216 -0.104157 8 1 0 -0.142088 -2.502863 0.119483 9 6 0 1.196079 -0.778829 -0.131866 10 1 0 1.932844 -1.273876 0.531974 11 1 0 1.541229 -0.980384 -1.169204 12 6 0 1.221978 0.740213 0.130127 13 1 0 1.967692 1.208842 -0.543205 14 1 0 1.582998 0.932681 1.163513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0758020 4.9930924 2.6196022 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7792488173 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000141 -0.000805 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312131738235E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0016 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 0.000181250 0.000234796 -0.000009947 2 6 0.000407094 -0.000718123 0.000031969 3 6 -0.000506491 0.000021296 0.000068791 4 6 -0.000169045 -0.000282248 0.000024947 5 1 -0.000072442 -0.000049324 -0.000010910 6 1 -0.000095209 0.000175910 -0.000118333 7 1 0.000167780 0.000036129 0.000271361 8 1 -0.000048140 -0.000003356 -0.000161536 9 6 0.000149565 0.000304525 0.000034177 10 1 -0.000134868 0.000120458 0.000058402 11 1 -0.000048723 -0.000048157 0.000198018 12 6 -0.000093042 0.000154025 0.000012590 13 1 0.000290114 0.000170364 -0.000255369 14 1 -0.000027843 -0.000116296 -0.000144160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718123 RMS 0.000205678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352154 RMS 0.000123110 Search for a local minimum. Step number 11 out of a maximum of 81 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 6 7 8 9 10 11 DE= -2.02D-05 DEPred=-1.47D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 3.9548D+00 1.1265D-01 Trust test= 1.37D+00 RLast= 3.75D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00328 0.01032 0.01443 0.01708 0.02033 Eigenvalues --- 0.02216 0.02628 0.04195 0.04528 0.06271 Eigenvalues --- 0.06608 0.09442 0.10278 0.10456 0.12639 Eigenvalues --- 0.15922 0.15987 0.16039 0.16198 0.20002 Eigenvalues --- 0.21519 0.21783 0.27214 0.33279 0.33641 Eigenvalues --- 0.33737 0.35631 0.36870 0.37186 0.37233 Eigenvalues --- 0.38877 0.40069 0.43135 0.45324 0.49412 Eigenvalues --- 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.16838481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91941 -0.82010 -0.20588 0.10657 Iteration 1 RMS(Cart)= 0.00822735 RMS(Int)= 0.00003745 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76518 0.00002 0.00292 -0.00083 0.00210 2.76729 R2 2.53549 0.00011 0.00032 0.00008 0.00041 2.53590 R3 2.05464 0.00008 0.00027 0.00022 0.00050 2.05514 R4 2.53537 0.00010 0.00119 -0.00086 0.00034 2.53571 R5 2.05629 -0.00022 -0.00192 -0.00088 -0.00280 2.05348 R6 2.05469 0.00020 0.00067 0.00039 0.00106 2.05575 R7 2.83534 0.00024 0.00056 0.00021 0.00077 2.83611 R8 2.05541 0.00007 0.00018 0.00005 0.00023 2.05564 R9 2.83455 0.00035 0.00061 0.00052 0.00113 2.83568 R10 2.09460 0.00009 -0.00040 -0.00013 -0.00053 2.09407 R11 2.10076 0.00017 0.00111 0.00037 0.00148 2.10224 R12 2.91337 0.00015 0.00076 -0.00045 0.00030 2.91366 R13 2.09502 0.00009 0.00037 0.00007 0.00044 2.09547 R14 2.10029 0.00010 -0.00015 0.00013 -0.00001 2.10028 A1 2.10701 0.00016 0.00036 0.00057 0.00094 2.10795 A2 2.04104 -0.00004 0.00031 -0.00012 0.00019 2.04123 A3 2.13512 -0.00013 -0.00069 -0.00046 -0.00115 2.13398 A4 2.11059 -0.00031 -0.00209 -0.00138 -0.00347 2.10712 A5 2.03997 0.00015 0.00119 0.00073 0.00191 2.04188 A6 2.13263 0.00017 0.00090 0.00066 0.00155 2.13418 A7 2.13249 -0.00017 -0.00043 -0.00058 -0.00100 2.13148 A8 2.13828 0.00030 0.00117 0.00077 0.00193 2.14021 A9 2.01210 -0.00014 -0.00078 -0.00020 -0.00098 2.01112 A10 2.13184 -0.00003 0.00013 0.00021 0.00034 2.13218 A11 2.13902 0.00006 -0.00029 -0.00042 -0.00071 2.13831 A12 2.01193 -0.00002 0.00023 0.00026 0.00048 2.01241 A13 1.91536 0.00000 0.00037 0.00043 0.00081 1.91617 A14 1.88370 0.00003 -0.00069 0.00012 -0.00057 1.88312 A15 1.99946 -0.00016 -0.00088 -0.00161 -0.00251 1.99696 A16 1.84576 -0.00004 0.00007 0.00007 0.00014 1.84590 A17 1.90405 0.00009 0.00184 0.00043 0.00228 1.90634 A18 1.90922 0.00009 -0.00069 0.00069 0.00000 1.90922 A19 1.99873 -0.00009 -0.00093 -0.00118 -0.00213 1.99661 A20 1.91324 -0.00003 -0.00127 0.00040 -0.00086 1.91238 A21 1.88571 0.00000 0.00072 0.00007 0.00080 1.88651 A22 1.90137 0.00016 0.00127 0.00098 0.00225 1.90362 A23 1.91144 0.00005 0.00087 0.00047 0.00134 1.91278 A24 1.84732 -0.00009 -0.00066 -0.00072 -0.00139 1.84593 D1 -0.13399 -0.00005 -0.00209 -0.00253 -0.00463 -0.13863 D2 3.00872 -0.00001 -0.00017 -0.00098 -0.00115 3.00757 D3 3.00394 -0.00003 -0.00101 -0.00616 -0.00717 2.99677 D4 -0.13653 0.00001 0.00092 -0.00460 -0.00369 -0.14022 D5 -3.13618 -0.00001 -0.00593 -0.00269 -0.00862 3.13839 D6 -0.02631 0.00004 -0.00330 -0.00071 -0.00402 -0.03033 D7 0.00928 -0.00003 -0.00708 0.00114 -0.00595 0.00333 D8 3.11914 0.00002 -0.00445 0.00312 -0.00134 3.11780 D9 -3.12563 -0.00001 0.00442 -0.00066 0.00376 -3.12187 D10 -0.01229 -0.00005 0.00235 -0.00079 0.00155 -0.01074 D11 0.01478 -0.00004 0.00239 -0.00230 0.00009 0.01487 D12 3.12812 -0.00009 0.00032 -0.00243 -0.00212 3.12601 D13 0.28704 0.00014 0.00233 0.00667 0.00900 0.29604 D14 2.42987 0.00026 0.00235 0.00741 0.00977 2.43965 D15 -1.84801 0.00013 0.00129 0.00681 0.00811 -1.83990 D16 -2.88100 0.00010 0.00039 0.00654 0.00693 -2.87407 D17 -0.73816 0.00022 0.00042 0.00728 0.00770 -0.73046 D18 1.26714 0.00009 -0.00064 0.00668 0.00604 1.27317 D19 2.44903 0.00006 0.00995 0.00627 0.01622 2.46524 D20 -1.83069 0.00002 0.00985 0.00664 0.01650 -1.81420 D21 0.30049 0.00006 0.00785 0.00654 0.01440 0.31489 D22 -0.72227 0.00010 0.01240 0.00813 0.02053 -0.70175 D23 1.28119 0.00006 0.01231 0.00850 0.02081 1.30200 D24 -2.87081 0.00010 0.01031 0.00840 0.01871 -2.85210 D25 -0.40937 -0.00007 -0.00693 -0.00882 -0.01575 -0.42512 D26 -2.55861 -0.00009 -0.00560 -0.00926 -0.01485 -2.57346 D27 1.71164 -0.00010 -0.00598 -0.00920 -0.01518 1.69645 D28 -2.56398 -0.00002 -0.00823 -0.00857 -0.01679 -2.58077 D29 1.56996 -0.00004 -0.00690 -0.00900 -0.01589 1.55407 D30 -0.44297 -0.00005 -0.00728 -0.00894 -0.01622 -0.45919 D31 1.70786 -0.00007 -0.00895 -0.00927 -0.01822 1.68964 D32 -0.44138 -0.00009 -0.00762 -0.00970 -0.01732 -0.45870 D33 -2.45432 -0.00010 -0.00800 -0.00964 -0.01765 -2.47197 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.029961 0.001800 NO RMS Displacement 0.008235 0.001200 NO Predicted change in Energy=-1.533503D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857594 0.269388 -0.034909 2 6 0 0.591062 0.295143 0.177593 3 6 0 1.275933 1.446026 0.094162 4 6 0 -1.553634 1.409858 -0.160056 5 1 0 -1.330295 -0.708435 -0.090946 6 1 0 1.074069 -0.652900 0.398372 7 1 0 2.354438 1.488542 0.229991 8 1 0 -2.629380 1.417013 -0.321365 9 6 0 -0.912017 2.762189 -0.053949 10 1 0 -1.361861 3.450209 -0.797070 11 1 0 -1.167958 3.184716 0.942811 12 6 0 0.619792 2.756424 -0.229487 13 1 0 1.059485 3.557230 0.398986 14 1 0 0.875774 3.020811 -1.278213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464385 0.000000 3 C 2.439891 1.341841 0.000000 4 C 1.341941 2.440557 2.841194 0.000000 5 H 1.087532 2.184238 3.386501 2.131155 0.000000 6 H 2.183957 1.086657 2.130441 3.386980 2.454279 7 H 3.445817 2.129892 1.087857 3.928277 4.301973 8 H 2.130335 3.446563 3.927464 1.087796 2.501648 9 C 2.493467 2.898133 2.557606 1.500577 3.495934 10 H 3.309500 3.836446 3.430598 2.146065 4.218284 11 H 3.090534 3.468334 3.117026 2.124896 4.031331 12 C 2.899288 2.494883 1.500804 2.557702 3.978351 13 H 3.830582 3.302975 2.144050 3.428137 4.913957 14 H 3.481479 3.103176 2.126850 3.122094 4.492619 6 7 8 9 10 6 H 0.000000 7 H 2.500694 0.000000 8 H 4.303266 5.014734 0.000000 9 C 3.976426 3.517461 2.197804 0.000000 10 H 4.919181 4.325953 2.442700 1.108134 0.000000 11 H 4.477767 3.973965 2.618906 1.112459 1.770670 12 C 3.496293 2.197190 3.515619 1.541845 2.174957 13 H 4.210155 2.446412 4.325177 2.173490 2.702762 14 H 4.043070 2.609402 3.971628 2.182179 2.328711 11 12 13 14 11 H 0.000000 12 C 2.180314 0.000000 13 H 2.322932 1.108873 0.000000 14 H 3.022690 1.111420 1.770450 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.279717 -0.724948 0.058051 2 6 0 -1.274175 0.734417 -0.062970 3 6 0 -0.121340 1.420463 -0.033812 4 6 0 -0.131750 -1.419715 0.041430 5 1 0 -2.248567 -1.206928 0.166452 6 1 0 -2.238237 1.223971 -0.171344 7 1 0 -0.092053 2.505682 -0.103639 8 1 0 -0.109383 -2.503456 0.132561 9 6 0 1.205756 -0.763425 -0.137710 10 1 0 1.955086 -1.254818 0.514209 11 1 0 1.542397 -0.952685 -1.180983 12 6 0 1.212756 0.754077 0.135098 13 1 0 1.956622 1.238241 -0.529618 14 1 0 1.564959 0.944775 1.171844 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0762242 4.9897559 2.6205265 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7711327802 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000415 -0.000113 -0.006183 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311899683931E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0016 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 0.000435204 0.000167921 0.000038274 2 6 -0.000773592 0.000477318 -0.000387369 3 6 0.000004477 -0.000026479 -0.000034344 4 6 0.000173558 -0.000221542 -0.000241595 5 1 0.000082960 0.000042558 0.000016308 6 1 0.000086969 -0.000337378 0.000085531 7 1 -0.000065912 0.000036491 0.000303015 8 1 0.000049865 -0.000012176 0.000110625 9 6 0.000223269 0.000053147 0.000415044 10 1 0.000012362 0.000140675 0.000025384 11 1 0.000051883 -0.000174508 -0.000144997 12 6 -0.000156489 -0.000044224 0.000229589 13 1 0.000004910 0.000119908 -0.000276620 14 1 -0.000129463 -0.000221712 -0.000138845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773592 RMS 0.000225719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710671 RMS 0.000131176 Search for a local minimum. Step number 12 out of a maximum of 81 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 6 7 8 9 10 11 12 DE= -2.32D-05 DEPred=-1.53D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 3.9548D+00 2.1386D-01 Trust test= 1.51D+00 RLast= 7.13D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.01022 0.01060 0.01599 0.02075 Eigenvalues --- 0.02345 0.02652 0.04180 0.04550 0.06282 Eigenvalues --- 0.06607 0.09484 0.10276 0.10643 0.12643 Eigenvalues --- 0.15969 0.15985 0.16046 0.16201 0.21482 Eigenvalues --- 0.21761 0.22318 0.28344 0.33153 0.33656 Eigenvalues --- 0.33735 0.35752 0.36852 0.37221 0.37409 Eigenvalues --- 0.39942 0.41519 0.43423 0.45069 0.51615 Eigenvalues --- 0.70418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.47039247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73615 -0.57324 -0.15430 -0.03534 0.02672 Iteration 1 RMS(Cart)= 0.01281983 RMS(Int)= 0.00008843 Iteration 2 RMS(Cart)= 0.00010430 RMS(Int)= 0.00002781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76729 -0.00071 0.00209 -0.00042 0.00170 2.76899 R2 2.53590 -0.00031 0.00035 -0.00024 0.00012 2.53602 R3 2.05514 -0.00008 0.00042 0.00010 0.00053 2.05566 R4 2.53571 -0.00011 0.00049 0.00010 0.00061 2.53632 R5 2.05348 0.00035 -0.00237 -0.00023 -0.00260 2.05089 R6 2.05575 -0.00003 0.00092 0.00019 0.00111 2.05686 R7 2.83611 -0.00010 0.00067 -0.00014 0.00052 2.83663 R8 2.05564 -0.00007 0.00021 -0.00020 0.00001 2.05565 R9 2.83568 -0.00002 0.00096 0.00005 0.00099 2.83667 R10 2.09407 0.00007 -0.00042 -0.00024 -0.00066 2.09341 R11 2.10224 -0.00021 0.00127 -0.00015 0.00112 2.10336 R12 2.91366 -0.00031 0.00036 -0.00117 -0.00084 2.91283 R13 2.09547 -0.00007 0.00038 -0.00014 0.00024 2.09570 R14 2.10028 0.00005 0.00000 -0.00010 -0.00010 2.10018 A1 2.10795 0.00002 0.00077 -0.00004 0.00072 2.10867 A2 2.04123 -0.00007 0.00020 0.00014 0.00036 2.04159 A3 2.13398 0.00005 -0.00099 -0.00009 -0.00106 2.13291 A4 2.10712 0.00012 -0.00297 -0.00086 -0.00385 2.10327 A5 2.04188 -0.00014 0.00163 0.00031 0.00195 2.04383 A6 2.13418 0.00002 0.00133 0.00056 0.00190 2.13608 A7 2.13148 0.00002 -0.00082 0.00015 -0.00065 2.13083 A8 2.14021 -0.00008 0.00164 -0.00038 0.00120 2.14142 A9 2.01112 0.00005 -0.00087 0.00024 -0.00060 2.01053 A10 2.13218 -0.00002 0.00025 0.00033 0.00062 2.13280 A11 2.13831 0.00002 -0.00053 -0.00078 -0.00139 2.13692 A12 2.01241 0.00000 0.00037 0.00042 0.00082 2.01323 A13 1.91617 0.00002 0.00054 0.00076 0.00135 1.91752 A14 1.88312 0.00005 -0.00045 0.00000 -0.00043 1.88269 A15 1.99696 -0.00007 -0.00200 -0.00150 -0.00362 1.99334 A16 1.84590 -0.00001 0.00010 0.00019 0.00028 1.84618 A17 1.90634 -0.00001 0.00196 0.00057 0.00256 1.90890 A18 1.90922 0.00003 -0.00004 0.00011 0.00010 1.90932 A19 1.99661 -0.00006 -0.00171 -0.00155 -0.00336 1.99325 A20 1.91238 0.00009 -0.00082 0.00072 -0.00006 1.91232 A21 1.88651 0.00000 0.00065 0.00028 0.00096 1.88747 A22 1.90362 -0.00003 0.00199 0.00009 0.00211 1.90573 A23 1.91278 0.00000 0.00108 0.00074 0.00186 1.91464 A24 1.84593 0.00000 -0.00118 -0.00019 -0.00139 1.84454 D1 -0.13863 -0.00003 -0.00371 -0.00472 -0.00844 -0.14707 D2 3.00757 -0.00007 -0.00099 -0.00761 -0.00860 2.99897 D3 2.99677 0.00002 -0.00518 -0.00069 -0.00587 2.99090 D4 -0.14022 -0.00001 -0.00245 -0.00358 -0.00603 -0.14625 D5 3.13839 0.00008 -0.00699 0.00118 -0.00580 3.13259 D6 -0.03033 0.00003 -0.00310 -0.00001 -0.00310 -0.03343 D7 0.00333 0.00002 -0.00545 -0.00307 -0.00852 -0.00519 D8 3.11780 -0.00003 -0.00156 -0.00426 -0.00582 3.11198 D9 -3.12187 -0.00007 0.00309 -0.00103 0.00206 -3.11980 D10 -0.01074 -0.00004 0.00113 -0.00075 0.00038 -0.01036 D11 0.01487 -0.00004 0.00022 0.00201 0.00223 0.01711 D12 3.12601 -0.00001 -0.00174 0.00229 0.00055 3.12655 D13 0.29604 0.00012 0.00731 0.00992 0.01723 0.31327 D14 2.43965 0.00011 0.00807 0.00949 0.01755 2.45720 D15 -1.83990 0.00016 0.00659 0.00980 0.01640 -1.82350 D16 -2.87407 0.00015 0.00547 0.01018 0.01565 -2.85842 D17 -0.73046 0.00014 0.00623 0.00975 0.01597 -0.71449 D18 1.27317 0.00018 0.00475 0.01006 0.01482 1.28799 D19 2.46524 0.00000 0.01298 0.00951 0.02248 2.48773 D20 -1.81420 0.00002 0.01314 0.01012 0.02328 -1.79092 D21 0.31489 0.00005 0.01143 0.00926 0.02069 0.33558 D22 -0.70175 -0.00005 0.01663 0.00839 0.02501 -0.67674 D23 1.30200 -0.00002 0.01679 0.00901 0.02581 1.32780 D24 -2.85210 0.00000 0.01507 0.00815 0.02322 -2.82888 D25 -0.42512 -0.00009 -0.01262 -0.01343 -0.02603 -0.45115 D26 -2.57346 -0.00014 -0.01186 -0.01335 -0.02519 -2.59865 D27 1.69645 -0.00012 -0.01215 -0.01359 -0.02574 1.67072 D28 -2.58077 -0.00005 -0.01342 -0.01379 -0.02718 -2.60796 D29 1.55407 -0.00011 -0.01266 -0.01370 -0.02634 1.52773 D30 -0.45919 -0.00009 -0.01295 -0.01394 -0.02689 -0.48609 D31 1.68964 -0.00005 -0.01461 -0.01439 -0.02900 1.66065 D32 -0.45870 -0.00011 -0.01385 -0.01430 -0.02816 -0.48686 D33 -2.47197 -0.00009 -0.01414 -0.01454 -0.02870 -2.50067 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.042574 0.001800 NO RMS Displacement 0.012837 0.001200 NO Predicted change in Energy=-1.722257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856727 0.270154 -0.039635 2 6 0 0.591241 0.295123 0.183574 3 6 0 1.274038 1.447470 0.098237 4 6 0 -1.552627 1.410627 -0.166223 5 1 0 -1.329909 -0.707496 -0.099890 6 1 0 1.072576 -0.650205 0.412725 7 1 0 2.352346 1.492439 0.239443 8 1 0 -2.626339 1.418211 -0.340567 9 6 0 -0.911320 2.762593 -0.046977 10 1 0 -1.368632 3.461666 -0.774541 11 1 0 -1.157073 3.169630 0.959406 12 6 0 0.618340 2.755555 -0.236740 13 1 0 1.065602 3.563297 0.377577 14 1 0 0.866300 3.007153 -1.290472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465284 0.000000 3 C 2.438287 1.342162 0.000000 4 C 1.342006 2.441901 2.839249 0.000000 5 H 1.087810 2.185501 3.385805 2.130833 0.000000 6 H 2.184926 1.085283 2.130664 3.387315 2.457233 7 H 3.445289 2.130301 1.088443 3.926840 4.302775 8 H 2.130756 3.448025 3.925093 1.087801 2.501457 9 C 2.493047 2.898146 2.554687 1.501101 3.495645 10 H 3.314798 3.845268 3.435467 2.147246 4.223572 11 H 3.081436 3.452725 3.101250 2.125463 4.022945 12 C 2.896876 2.496222 1.501079 2.554780 3.975817 13 H 3.835910 3.308114 2.144342 3.432904 4.919972 14 H 3.467648 3.098964 2.127763 3.108704 4.476543 6 7 8 9 10 6 H 0.000000 7 H 2.501753 0.000000 8 H 4.304390 5.012907 0.000000 9 C 3.974212 3.513808 2.198829 0.000000 10 H 4.927127 4.330323 2.438415 1.107785 0.000000 11 H 4.456606 3.955672 2.629856 1.113050 1.771049 12 C 3.496761 2.197496 3.511013 1.541402 2.176208 13 H 4.213655 2.441975 4.329845 2.174763 2.695033 14 H 4.039765 2.615976 3.952921 2.183122 2.338309 11 12 13 14 11 H 0.000000 12 C 2.180439 0.000000 13 H 2.331048 1.108998 0.000000 14 H 3.030245 1.111367 1.769578 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.272188 -0.736038 0.061449 2 6 0 -1.281650 0.723587 -0.066866 3 6 0 -0.133442 1.417845 -0.034923 4 6 0 -0.117836 -1.420257 0.044271 5 1 0 -2.236037 -1.227800 0.173246 6 1 0 -2.248160 1.203524 -0.182441 7 1 0 -0.112061 2.503632 -0.107850 8 1 0 -0.084060 -2.502766 0.145977 9 6 0 1.212093 -0.750893 -0.146904 10 1 0 1.975859 -1.243203 0.486722 11 1 0 1.533678 -0.924166 -1.198302 12 6 0 1.205383 0.762895 0.143474 13 1 0 1.952613 1.262058 -0.506419 14 1 0 1.544007 0.945888 1.186059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0792056 4.9880721 2.6238077 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7813068159 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000673 -0.000122 -0.004529 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311652794852E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0016 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 0.000560311 -0.000150024 0.000385431 2 6 -0.001684579 0.001748548 -0.000661592 3 6 0.000620195 -0.000298103 -0.000081308 4 6 0.000313203 -0.000048542 -0.000469168 5 1 0.000265213 0.000125635 -0.000133095 6 1 0.000284226 -0.000799341 0.000158904 7 1 -0.000335496 0.000008133 0.000302557 8 1 0.000098592 -0.000026161 0.000324135 9 6 0.000078061 -0.000144975 0.000631271 10 1 0.000134503 0.000187579 -0.000029843 11 1 0.000089314 -0.000249549 -0.000389949 12 6 0.000012351 -0.000131609 0.000408517 13 1 -0.000210363 0.000094768 -0.000269001 14 1 -0.000225531 -0.000316357 -0.000176858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748548 RMS 0.000487495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176887 RMS 0.000253389 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.47D-05 DEPred=-1.72D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.9548D+00 3.2797D-01 Trust test= 1.43D+00 RLast= 1.09D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00765 0.01049 0.01686 0.02097 Eigenvalues --- 0.02312 0.02664 0.04192 0.04598 0.06301 Eigenvalues --- 0.06617 0.09484 0.10254 0.10836 0.12622 Eigenvalues --- 0.15980 0.16016 0.16052 0.16202 0.21424 Eigenvalues --- 0.21734 0.24812 0.29101 0.33125 0.33724 Eigenvalues --- 0.33852 0.35728 0.36848 0.37221 0.37496 Eigenvalues --- 0.40001 0.42778 0.44006 0.45487 0.50926 Eigenvalues --- 0.84270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.03618289D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.06959 -0.66557 -1.05794 0.55819 0.09573 Iteration 1 RMS(Cart)= 0.02149421 RMS(Int)= 0.00024313 Iteration 2 RMS(Cart)= 0.00028754 RMS(Int)= 0.00007790 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76899 -0.00118 0.00052 0.00080 0.00140 2.77039 R2 2.53602 -0.00044 0.00005 0.00002 0.00012 2.53614 R3 2.05566 -0.00022 0.00059 -0.00018 0.00041 2.05607 R4 2.53632 -0.00041 0.00022 0.00032 0.00057 2.53689 R5 2.05089 0.00086 -0.00204 0.00067 -0.00137 2.04951 R6 2.05686 -0.00029 0.00131 -0.00038 0.00093 2.05779 R7 2.83663 -0.00026 0.00056 0.00012 0.00063 2.83726 R8 2.05565 -0.00015 0.00007 -0.00029 -0.00022 2.05543 R9 2.83667 -0.00024 0.00132 0.00023 0.00152 2.83819 R10 2.09341 0.00008 -0.00036 -0.00023 -0.00059 2.09282 R11 2.10336 -0.00046 0.00096 -0.00010 0.00086 2.10422 R12 2.91283 -0.00038 -0.00104 0.00009 -0.00103 2.91180 R13 2.09570 -0.00016 0.00016 -0.00022 -0.00007 2.09564 R14 2.10018 0.00005 0.00024 0.00016 0.00040 2.10058 A1 2.10867 -0.00012 0.00105 -0.00067 0.00032 2.10899 A2 2.04159 -0.00010 0.00021 0.00016 0.00039 2.04198 A3 2.13291 0.00023 -0.00125 0.00051 -0.00071 2.13220 A4 2.10327 0.00060 -0.00434 0.00066 -0.00375 2.09951 A5 2.04383 -0.00041 0.00205 -0.00041 0.00169 2.04552 A6 2.13608 -0.00019 0.00228 -0.00025 0.00207 2.13814 A7 2.13083 0.00018 -0.00087 0.00078 0.00001 2.13085 A8 2.14142 -0.00044 0.00138 -0.00191 -0.00074 2.14068 A9 2.01053 0.00026 -0.00054 0.00110 0.00066 2.01119 A10 2.13280 0.00000 0.00055 0.00049 0.00112 2.13391 A11 2.13692 -0.00006 -0.00124 -0.00135 -0.00276 2.13416 A12 2.01323 0.00005 0.00075 0.00084 0.00168 2.01491 A13 1.91752 0.00006 0.00080 0.00116 0.00208 1.91960 A14 1.88269 0.00005 0.00030 -0.00018 0.00019 1.88288 A15 1.99334 0.00000 -0.00435 -0.00140 -0.00604 1.98729 A16 1.84618 0.00002 0.00021 0.00020 0.00036 1.84653 A17 1.90890 -0.00011 0.00229 0.00021 0.00260 1.91149 A18 1.90932 -0.00001 0.00104 0.00012 0.00124 1.91055 A19 1.99325 0.00000 -0.00376 -0.00158 -0.00566 1.98759 A20 1.91232 0.00018 0.00066 0.00148 0.00227 1.91459 A21 1.88747 -0.00001 0.00045 -0.00018 0.00035 1.88782 A22 1.90573 -0.00017 0.00313 0.00019 0.00343 1.90916 A23 1.91464 -0.00007 0.00145 -0.00015 0.00139 1.91602 A24 1.84454 0.00009 -0.00186 0.00039 -0.00152 1.84302 D1 -0.14707 0.00000 -0.00936 -0.00418 -0.01354 -0.16060 D2 2.99897 -0.00002 -0.01019 -0.00368 -0.01386 2.98511 D3 2.99090 -0.00005 -0.00668 -0.00738 -0.01406 2.97684 D4 -0.14625 -0.00007 -0.00751 -0.00688 -0.01439 -0.16064 D5 3.13259 0.00009 -0.00309 -0.00035 -0.00344 3.12914 D6 -0.03343 0.00000 0.00034 -0.00165 -0.00131 -0.03474 D7 -0.00519 0.00014 -0.00592 0.00302 -0.00290 -0.00808 D8 3.11198 0.00005 -0.00248 0.00173 -0.00076 3.11122 D9 -3.11980 -0.00010 -0.00183 -0.00003 -0.00186 -3.12166 D10 -0.01036 -0.00004 -0.00297 -0.00123 -0.00420 -0.01455 D11 0.01711 -0.00008 -0.00095 -0.00057 -0.00152 0.01559 D12 3.12655 -0.00002 -0.00209 -0.00176 -0.00386 3.12270 D13 0.31327 0.00008 0.02200 0.01122 0.03321 0.34648 D14 2.45720 0.00000 0.02394 0.01147 0.03539 2.49258 D15 -1.82350 0.00019 0.02233 0.01260 0.03497 -1.78854 D16 -2.85842 0.00014 0.02093 0.01009 0.03101 -2.82741 D17 -0.71449 0.00005 0.02287 0.01035 0.03319 -0.68131 D18 1.28799 0.00024 0.02125 0.01148 0.03277 1.32076 D19 2.48773 -0.00008 0.01940 0.01179 0.03116 2.51889 D20 -1.79092 0.00000 0.02022 0.01253 0.03278 -1.75814 D21 0.33558 0.00002 0.01892 0.01163 0.03054 0.36611 D22 -0.67674 -0.00017 0.02261 0.01058 0.03316 -0.64357 D23 1.32780 -0.00009 0.02343 0.01132 0.03478 1.36258 D24 -2.82888 -0.00007 0.02214 0.01041 0.03254 -2.79635 D25 -0.45115 -0.00007 -0.02805 -0.01580 -0.04379 -0.49495 D26 -2.59865 -0.00018 -0.02866 -0.01675 -0.04536 -2.64401 D27 1.67072 -0.00015 -0.02899 -0.01724 -0.04624 1.62448 D28 -2.60796 -0.00007 -0.02775 -0.01647 -0.04417 -2.65212 D29 1.52773 -0.00017 -0.02836 -0.01743 -0.04573 1.48200 D30 -0.48609 -0.00014 -0.02869 -0.01792 -0.04661 -0.53270 D31 1.66065 -0.00002 -0.02984 -0.01690 -0.04674 1.61391 D32 -0.48686 -0.00013 -0.03045 -0.01785 -0.04830 -0.53516 D33 -2.50067 -0.00009 -0.03078 -0.01834 -0.04918 -2.54985 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.074664 0.001800 NO RMS Displacement 0.021540 0.001200 NO Predicted change in Energy=-1.939425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855200 0.271779 -0.048202 2 6 0 0.590747 0.296616 0.192327 3 6 0 1.271612 1.450494 0.107507 4 6 0 -1.551305 1.412261 -0.174242 5 1 0 -1.326873 -0.705903 -0.122124 6 1 0 1.069563 -0.646331 0.432843 7 1 0 2.348358 1.499544 0.262406 8 1 0 -2.622235 1.420875 -0.364238 9 6 0 -0.909786 2.763081 -0.034727 10 1 0 -1.377550 3.478770 -0.738630 11 1 0 -1.139318 3.146903 0.985025 12 6 0 0.616157 2.753553 -0.248386 13 1 0 1.075116 3.575277 0.338067 14 1 0 0.848527 2.979293 -1.311707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466026 0.000000 3 C 2.436584 1.342463 0.000000 4 C 1.342068 2.442831 2.837200 0.000000 5 H 1.088027 2.186593 3.384509 2.130659 0.000000 6 H 2.186102 1.084556 2.131512 3.387521 2.460577 7 H 3.444803 2.130997 1.088936 3.925004 4.303393 8 H 2.131364 3.449199 3.922431 1.087687 2.501953 9 C 2.491936 2.895963 2.549825 1.501907 3.495061 10 H 3.321796 3.855773 3.442080 2.149229 4.230146 11 H 3.068325 3.427190 3.075780 2.126645 4.013113 12 C 2.892087 2.496281 1.501414 2.549991 3.969779 13 H 3.845571 3.317450 2.146269 3.440812 4.930500 14 H 3.439442 3.086312 2.128472 3.083603 4.441637 6 7 8 9 10 6 H 0.000000 7 H 2.503827 0.000000 8 H 4.305583 5.010555 0.000000 9 C 3.969954 3.507180 2.200585 0.000000 10 H 4.937324 4.336105 2.433997 1.107472 0.000000 11 H 4.424103 3.924265 2.645511 1.113507 1.771406 12 C 3.496979 2.198629 3.503802 1.540857 2.177417 13 H 4.222676 2.436296 4.336483 2.176803 2.680329 14 H 4.029573 2.630015 3.920784 2.183825 2.352300 11 12 13 14 11 H 0.000000 12 C 2.181220 0.000000 13 H 2.346439 1.108964 0.000000 14 H 3.042137 1.111578 1.768698 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.262992 -0.748143 0.067399 2 6 0 -1.288900 0.710946 -0.072675 3 6 0 -0.146294 1.414873 -0.038845 4 6 0 -0.101772 -1.420676 0.047057 5 1 0 -2.220663 -1.249535 0.190996 6 1 0 -2.258808 1.179784 -0.198098 7 1 0 -0.133055 2.500574 -0.121682 8 1 0 -0.054655 -2.501427 0.160285 9 6 0 1.218370 -0.735531 -0.161575 10 1 0 2.001839 -1.230841 0.444510 11 1 0 1.517056 -0.885030 -1.223806 12 6 0 1.195932 0.771593 0.158294 13 1 0 1.954124 1.290961 -0.462352 14 1 0 1.508101 0.937146 1.212214 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831042 4.9889497 2.6304566 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8087256600 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001141 0.000006 -0.005079 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.311257087652E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 1.0016 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 0.000597630 -0.000529833 0.000415832 2 6 -0.002264396 0.002598936 -0.000850474 3 6 0.001280292 -0.000523045 -0.000088422 4 6 0.000429465 0.000266670 -0.000595098 5 1 0.000392397 0.000194514 -0.000107846 6 1 0.000349241 -0.000959633 0.000251842 7 1 -0.000615107 -0.000023465 0.000213046 8 1 0.000144033 -0.000029754 0.000491174 9 6 -0.000135463 -0.000367828 0.000737011 10 1 0.000257554 0.000191224 -0.000051920 11 1 0.000164873 -0.000306983 -0.000607628 12 6 0.000187162 -0.000109411 0.000520397 13 1 -0.000474885 -0.000004510 -0.000199338 14 1 -0.000312797 -0.000396882 -0.000128577 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598936 RMS 0.000691638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428294 RMS 0.000356181 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -3.96D-05 DEPred=-1.94D-05 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 3.9548D+00 5.4756D-01 Trust test= 2.04D+00 RLast= 1.83D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00643 0.01048 0.01672 0.02102 Eigenvalues --- 0.02327 0.02666 0.04201 0.04649 0.06320 Eigenvalues --- 0.06642 0.09447 0.10210 0.10960 0.12585 Eigenvalues --- 0.15977 0.16031 0.16061 0.16206 0.21318 Eigenvalues --- 0.21685 0.26015 0.29337 0.33122 0.33723 Eigenvalues --- 0.34179 0.35711 0.36847 0.37224 0.37581 Eigenvalues --- 0.39923 0.42854 0.44037 0.47175 0.50491 Eigenvalues --- 0.93036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.16705075D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.75085 -3.91135 -0.94075 2.52374 -0.42249 Iteration 1 RMS(Cart)= 0.03428611 RMS(Int)= 0.00060459 Iteration 2 RMS(Cart)= 0.00072410 RMS(Int)= 0.00008847 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77039 -0.00143 -0.00081 -0.00019 -0.00097 2.76942 R2 2.53614 -0.00045 -0.00055 0.00107 0.00059 2.53673 R3 2.05607 -0.00034 -0.00036 -0.00042 -0.00078 2.05530 R4 2.53689 -0.00064 0.00044 -0.00078 -0.00036 2.53652 R5 2.04951 0.00104 0.00372 -0.00064 0.00308 2.05260 R6 2.05779 -0.00058 -0.00072 -0.00117 -0.00189 2.05590 R7 2.83726 -0.00038 -0.00038 0.00091 0.00048 2.83775 R8 2.05543 -0.00023 -0.00104 -0.00009 -0.00113 2.05430 R9 2.83819 -0.00052 0.00076 0.00015 0.00096 2.83916 R10 2.09282 0.00005 -0.00002 -0.00022 -0.00023 2.09259 R11 2.10422 -0.00070 -0.00166 0.00016 -0.00150 2.10272 R12 2.91180 -0.00046 -0.00249 0.00132 -0.00123 2.91057 R13 2.09564 -0.00031 -0.00131 -0.00032 -0.00164 2.09400 R14 2.10058 -0.00002 0.00108 -0.00015 0.00093 2.10151 A1 2.10899 -0.00028 -0.00183 -0.00072 -0.00258 2.10641 A2 2.04198 -0.00011 0.00050 -0.00037 0.00014 2.04213 A3 2.13220 0.00039 0.00133 0.00110 0.00244 2.13464 A4 2.09951 0.00101 0.00053 0.00135 0.00173 2.10125 A5 2.04552 -0.00063 -0.00100 -0.00057 -0.00150 2.04403 A6 2.13814 -0.00038 0.00049 -0.00079 -0.00023 2.13791 A7 2.13085 0.00034 0.00276 0.00033 0.00320 2.13404 A8 2.14068 -0.00078 -0.00703 -0.00146 -0.00870 2.13198 A9 2.01119 0.00044 0.00424 0.00116 0.00551 2.01670 A10 2.13391 0.00004 0.00178 0.00043 0.00222 2.13614 A11 2.13416 -0.00012 -0.00468 -0.00102 -0.00569 2.12848 A12 2.01491 0.00008 0.00274 0.00059 0.00333 2.01824 A13 1.91960 0.00008 0.00263 0.00187 0.00447 1.92407 A14 1.88288 0.00005 0.00195 -0.00061 0.00149 1.88437 A15 1.98729 0.00009 -0.00742 -0.00100 -0.00862 1.97867 A16 1.84653 0.00006 0.00043 0.00049 0.00089 1.84743 A17 1.91149 -0.00019 -0.00014 0.00075 0.00074 1.91224 A18 1.91055 -0.00009 0.00312 -0.00143 0.00170 1.91225 A19 1.98759 0.00008 -0.00748 -0.00075 -0.00860 1.97899 A20 1.91459 0.00024 0.00759 0.00090 0.00853 1.92312 A21 1.88782 -0.00002 -0.00150 -0.00031 -0.00169 1.88613 A22 1.90916 -0.00032 0.00243 -0.00020 0.00242 1.91159 A23 1.91602 -0.00016 -0.00062 -0.00101 -0.00163 1.91439 A24 1.84302 0.00019 0.00012 0.00154 0.00163 1.84465 D1 -0.16060 0.00001 -0.01810 -0.00518 -0.02321 -0.18381 D2 2.98511 -0.00003 -0.02582 -0.00270 -0.02848 2.95662 D3 2.97684 -0.00003 -0.01746 -0.00316 -0.02061 2.95623 D4 -0.16064 -0.00007 -0.02518 -0.00068 -0.02588 -0.18652 D5 3.12914 0.00012 0.01266 -0.00076 0.01180 3.14094 D6 -0.03474 -0.00002 0.00641 -0.00105 0.00532 -0.02942 D7 -0.00808 0.00017 0.01198 -0.00288 0.00906 0.00098 D8 3.11122 0.00003 0.00573 -0.00317 0.00259 3.11381 D9 -3.12166 -0.00012 -0.01386 0.00336 -0.01057 -3.13224 D10 -0.01455 -0.00001 -0.01447 0.00424 -0.01023 -0.02478 D11 0.01559 -0.00008 -0.00573 0.00075 -0.00501 0.01058 D12 3.12270 0.00003 -0.00633 0.00162 -0.00466 3.11803 D13 0.34648 0.00001 0.05354 0.00226 0.05571 0.40219 D14 2.49258 -0.00017 0.05716 0.00215 0.05917 2.55175 D15 -1.78854 0.00018 0.06047 0.00428 0.06468 -1.72385 D16 -2.82741 0.00012 0.05297 0.00307 0.05601 -2.77139 D17 -0.68131 -0.00007 0.05659 0.00296 0.05947 -0.62183 D18 1.32076 0.00028 0.05990 0.00509 0.06499 1.38575 D19 2.51889 -0.00014 0.02999 0.00888 0.03874 2.55763 D20 -1.75814 0.00000 0.03295 0.01010 0.04299 -1.71515 D21 0.36611 -0.00002 0.03357 0.00718 0.04061 0.40672 D22 -0.64357 -0.00027 0.02413 0.00861 0.03267 -0.61091 D23 1.36258 -0.00013 0.02709 0.00983 0.03692 1.39950 D24 -2.79635 -0.00015 0.02771 0.00691 0.03454 -2.76181 D25 -0.49495 -0.00006 -0.06037 -0.00775 -0.06822 -0.56317 D26 -2.64401 -0.00018 -0.06677 -0.00823 -0.07505 -2.71906 D27 1.62448 -0.00015 -0.06799 -0.00940 -0.07746 1.54702 D28 -2.65212 -0.00009 -0.05831 -0.01005 -0.06844 -2.72056 D29 1.48200 -0.00021 -0.06472 -0.01054 -0.07526 1.40673 D30 -0.53270 -0.00018 -0.06594 -0.01171 -0.07768 -0.61038 D31 1.61391 0.00000 -0.06054 -0.01025 -0.07089 1.54302 D32 -0.53516 -0.00012 -0.06695 -0.01074 -0.07771 -0.61287 D33 -2.54985 -0.00009 -0.06817 -0.01191 -0.08013 -2.62998 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.123278 0.001800 NO RMS Displacement 0.034396 0.001200 NO Predicted change in Energy=-5.378488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852414 0.274775 -0.066826 2 6 0 0.588042 0.303259 0.201507 3 6 0 1.270605 1.456413 0.123824 4 6 0 -1.549772 1.415578 -0.186160 5 1 0 -1.317438 -0.703615 -0.163855 6 1 0 1.061816 -0.638826 0.461923 7 1 0 2.341377 1.511197 0.308354 8 1 0 -2.618362 1.426763 -0.385535 9 6 0 -0.906145 2.762432 -0.015904 10 1 0 -1.385517 3.503419 -0.684757 11 1 0 -1.110282 3.111833 1.020618 12 6 0 0.613593 2.749285 -0.265830 13 1 0 1.084846 3.595244 0.272831 14 1 0 0.817467 2.928456 -1.344272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465512 0.000000 3 C 2.437175 1.342271 0.000000 4 C 1.342379 2.440858 2.837655 0.000000 5 H 1.087616 2.185896 3.383260 2.132008 0.000000 6 H 2.185982 1.086188 2.132588 3.385407 2.461025 7 H 3.445257 2.131833 1.087936 3.923611 4.302941 8 H 2.132422 3.447884 3.922294 1.087088 2.506004 9 C 2.488758 2.885722 2.542331 1.502417 3.493499 10 H 3.330192 3.862825 3.449496 2.152825 4.239706 11 H 3.049250 3.382799 3.035338 2.127614 4.000441 12 C 2.883050 2.490401 1.501670 2.542689 3.957499 13 H 3.859256 3.330025 2.152047 3.450048 4.943870 14 H 3.385616 3.055115 2.127804 3.038724 4.375288 6 7 8 9 10 6 H 0.000000 7 H 2.506683 0.000000 8 H 4.304481 5.008754 0.000000 9 C 3.958503 3.495301 2.202800 0.000000 10 H 4.945959 4.341078 2.433504 1.107350 0.000000 11 H 4.370079 3.870827 2.662899 1.112713 1.771270 12 C 3.494257 2.201769 3.494128 1.540207 2.177305 13 H 4.238353 2.433800 4.341602 2.177381 2.651057 14 H 4.005940 2.657461 3.870295 2.182421 2.370376 11 12 13 14 11 H 0.000000 12 C 2.181315 0.000000 13 H 2.368852 1.108098 0.000000 14 H 3.056558 1.112072 1.769497 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.263540 -0.741590 0.078961 2 6 0 -1.281305 0.715149 -0.080167 3 6 0 -0.136946 1.415891 -0.047088 4 6 0 -0.105561 -1.419956 0.049211 5 1 0 -2.222492 -1.234546 0.221491 6 1 0 -2.249655 1.185630 -0.224220 7 1 0 -0.115401 2.498411 -0.153338 8 1 0 -0.060160 -2.499919 0.164878 9 6 0 1.211366 -0.735152 -0.183181 10 1 0 2.014119 -1.246239 0.383035 11 1 0 1.474812 -0.853418 -1.257769 12 6 0 1.194818 0.761010 0.182148 13 1 0 1.984256 1.290142 -0.387667 14 1 0 1.461528 0.887828 1.254289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0855397 5.0022671 2.6441868 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8891433128 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001854 0.000307 0.002233 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310555241666E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0016 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 0.000086856 -0.000243618 0.000257314 2 6 -0.001163745 0.000985319 -0.000360938 3 6 0.001009404 -0.000145361 0.000024087 4 6 0.000349393 0.000164801 -0.000189309 5 1 0.000207981 0.000136133 -0.000070738 6 1 0.000086235 -0.000310092 0.000071523 7 1 -0.000378609 0.000002572 -0.000000701 8 1 0.000093604 -0.000022179 0.000224993 9 6 -0.000342823 -0.000284290 0.000234459 10 1 0.000224005 0.000037427 -0.000019821 11 1 0.000077972 -0.000147945 -0.000288918 12 6 0.000285470 0.000191323 0.000142412 13 1 -0.000358630 -0.000147398 -0.000020503 14 1 -0.000177112 -0.000216690 -0.000003861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163745 RMS 0.000344244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610288 RMS 0.000181587 Search for a local minimum. Step number 15 out of a maximum of 81 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 12 13 14 15 DE= -7.02D-05 DEPred=-5.38D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.9548D+00 8.6893D-01 Trust test= 1.30D+00 RLast= 2.90D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00572 0.01048 0.01677 0.02090 Eigenvalues --- 0.02264 0.02667 0.04230 0.04698 0.06321 Eigenvalues --- 0.06693 0.09374 0.10137 0.10725 0.12520 Eigenvalues --- 0.15965 0.16006 0.16045 0.16205 0.21135 Eigenvalues --- 0.21612 0.24077 0.26961 0.33118 0.33715 Eigenvalues --- 0.33973 0.35686 0.36845 0.37222 0.37533 Eigenvalues --- 0.38748 0.40105 0.43307 0.45439 0.49691 Eigenvalues --- 0.66965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.17307652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33980 -0.68866 -0.09099 0.46495 -0.02510 Iteration 1 RMS(Cart)= 0.00264794 RMS(Int)= 0.00012838 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00012826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76942 -0.00061 -0.00151 -0.00013 -0.00177 2.76764 R2 2.53673 -0.00034 0.00011 -0.00060 -0.00055 2.53618 R3 2.05530 -0.00021 -0.00063 -0.00017 -0.00080 2.05450 R4 2.53652 -0.00005 -0.00058 0.00089 0.00024 2.53677 R5 2.05260 0.00032 0.00260 -0.00091 0.00169 2.05429 R6 2.05590 -0.00037 -0.00143 -0.00026 -0.00169 2.05421 R7 2.83775 -0.00013 -0.00027 0.00023 0.00002 2.83776 R8 2.05430 -0.00013 -0.00031 -0.00014 -0.00045 2.05385 R9 2.83916 -0.00039 -0.00061 -0.00036 -0.00092 2.83824 R10 2.09259 -0.00006 0.00040 -0.00030 0.00010 2.09269 R11 2.10272 -0.00033 -0.00127 0.00000 -0.00127 2.10146 R12 2.91057 -0.00012 0.00032 0.00009 0.00053 2.91110 R13 2.09400 -0.00028 -0.00063 -0.00045 -0.00108 2.09293 R14 2.10151 -0.00006 0.00022 -0.00017 0.00005 2.10156 A1 2.10641 -0.00015 -0.00128 -0.00002 -0.00118 2.10523 A2 2.04213 -0.00004 -0.00024 0.00005 -0.00025 2.04188 A3 2.13464 0.00019 0.00152 -0.00003 0.00143 2.13607 A4 2.10125 0.00053 0.00350 0.00015 0.00378 2.10503 A5 2.04403 -0.00033 -0.00191 -0.00024 -0.00221 2.04181 A6 2.13791 -0.00020 -0.00160 0.00009 -0.00157 2.13634 A7 2.13404 0.00027 0.00134 0.00054 0.00173 2.13577 A8 2.13198 -0.00051 -0.00318 -0.00051 -0.00339 2.12859 A9 2.01670 0.00025 0.00188 -0.00003 0.00170 2.01840 A10 2.13614 -0.00001 0.00010 -0.00008 -0.00014 2.13600 A11 2.12848 -0.00001 -0.00038 0.00002 -0.00006 2.12842 A12 2.01824 0.00002 0.00020 0.00007 0.00010 2.01835 A13 1.92407 0.00006 0.00022 0.00070 0.00072 1.92478 A14 1.88437 -0.00001 0.00062 -0.00039 0.00011 1.88448 A15 1.97867 0.00010 0.00071 -0.00008 0.00114 1.97981 A16 1.84743 0.00006 0.00006 0.00039 0.00052 1.84794 A17 1.91224 -0.00016 -0.00172 -0.00055 -0.00243 1.90980 A18 1.91225 -0.00006 0.00010 -0.00003 -0.00005 1.91221 A19 1.97899 0.00005 0.00048 -0.00025 0.00073 1.97972 A20 1.92312 0.00011 0.00211 0.00012 0.00203 1.92515 A21 1.88613 0.00000 -0.00110 -0.00013 -0.00136 1.88477 A22 1.91159 -0.00018 -0.00124 -0.00045 -0.00186 1.90973 A23 1.91439 -0.00011 -0.00182 -0.00011 -0.00205 1.91234 A24 1.84465 0.00015 0.00166 0.00089 0.00262 1.84728 D1 -0.18381 0.00003 0.00043 0.00039 0.00080 -0.18301 D2 2.95662 0.00001 -0.00109 0.00069 -0.00041 2.95622 D3 2.95623 -0.00003 0.00030 -0.00102 -0.00073 2.95550 D4 -0.18652 -0.00005 -0.00122 -0.00072 -0.00193 -0.18845 D5 3.14094 0.00002 0.00755 -0.00150 0.00606 -3.13619 D6 -0.02942 -0.00003 0.00353 -0.00144 0.00209 -0.02733 D7 0.00098 0.00008 0.00769 -0.00002 0.00767 0.00865 D8 3.11381 0.00004 0.00367 0.00004 0.00370 3.11751 D9 -3.13224 -0.00006 -0.00376 0.00028 -0.00346 -3.13570 D10 -0.02478 -0.00001 -0.00214 0.00001 -0.00213 -0.02691 D11 0.01058 -0.00004 -0.00215 -0.00003 -0.00219 0.00839 D12 3.11803 0.00001 -0.00053 -0.00031 -0.00085 3.11718 D13 0.40219 -0.00005 -0.00001 0.00051 0.00054 0.40273 D14 2.55175 -0.00017 0.00029 -0.00016 0.00018 2.55193 D15 -1.72385 0.00006 0.00277 0.00090 0.00363 -1.72023 D16 -2.77139 0.00001 0.00150 0.00027 0.00180 -2.76960 D17 -0.62183 -0.00012 0.00180 -0.00040 0.00144 -0.62039 D18 1.38575 0.00012 0.00428 0.00066 0.00489 1.39064 D19 2.55763 -0.00011 -0.00719 0.00177 -0.00536 2.55226 D20 -1.71515 -0.00001 -0.00665 0.00239 -0.00431 -1.71946 D21 0.40672 -0.00002 -0.00559 0.00202 -0.00355 0.40317 D22 -0.61091 -0.00015 -0.01095 0.00183 -0.00909 -0.61999 D23 1.39950 -0.00005 -0.01042 0.00244 -0.00803 1.39147 D24 -2.76181 -0.00007 -0.00936 0.00207 -0.00727 -2.76908 D25 -0.56317 -0.00001 0.00315 -0.00150 0.00157 -0.56160 D26 -2.71906 -0.00005 0.00103 -0.00115 -0.00020 -2.71925 D27 1.54702 -0.00006 0.00075 -0.00190 -0.00115 1.54587 D28 -2.72056 -0.00005 0.00369 -0.00194 0.00166 -2.71890 D29 1.40673 -0.00008 0.00157 -0.00159 -0.00011 1.40663 D30 -0.61038 -0.00010 0.00128 -0.00235 -0.00105 -0.61143 D31 1.54302 0.00000 0.00451 -0.00208 0.00244 1.54546 D32 -0.61287 -0.00003 0.00239 -0.00173 0.00067 -0.61220 D33 -2.62998 -0.00005 0.00211 -0.00248 -0.00028 -2.63026 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.013772 0.001800 NO RMS Displacement 0.002648 0.001200 NO Predicted change in Energy=-3.223110D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852616 0.274904 -0.067604 2 6 0 0.587067 0.304886 0.199587 3 6 0 1.272333 1.456766 0.124608 4 6 0 -1.549979 1.415550 -0.185144 5 1 0 -1.315821 -0.703685 -0.166569 6 1 0 1.060373 -0.638683 0.459221 7 1 0 2.341759 1.510996 0.311811 8 1 0 -2.619478 1.426687 -0.378247 9 6 0 -0.905896 2.761845 -0.016473 10 1 0 -1.382658 3.502298 -0.687868 11 1 0 -1.111046 3.113133 1.018491 12 6 0 0.614358 2.749168 -0.265017 13 1 0 1.082557 3.596328 0.273249 14 1 0 0.816862 2.926023 -1.344128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464574 0.000000 3 C 2.439088 1.342400 0.000000 4 C 1.342089 2.438966 2.839557 0.000000 5 H 1.087193 2.184552 3.383913 2.132213 0.000000 6 H 2.184425 1.087084 2.132557 3.383640 2.458075 7 H 3.446144 2.132191 1.087041 3.924499 4.302504 8 H 2.131878 3.445904 3.924278 1.086849 2.506554 9 C 2.488037 2.883100 2.543190 1.501933 3.492916 10 H 3.328926 3.858865 3.448666 2.152962 4.238693 11 H 3.049907 3.382372 3.036951 2.126778 4.001799 12 C 2.883222 2.488196 1.501680 2.543476 3.956953 13 H 3.859136 3.329343 2.153099 3.449081 4.943255 14 H 3.383061 3.050610 2.126818 3.037549 4.371471 6 7 8 9 10 6 H 0.000000 7 H 2.506950 0.000000 8 H 4.302140 5.009706 0.000000 9 C 3.956777 3.495662 2.202247 0.000000 10 H 4.942868 4.340037 2.435929 1.107405 0.000000 11 H 4.370809 3.871447 2.659012 1.112044 1.771125 12 C 3.492991 2.202206 3.495636 1.540489 2.175795 13 H 4.239151 2.436326 4.340144 2.175832 2.647617 14 H 4.002311 2.658899 3.871610 2.181173 2.366571 11 12 13 14 11 H 0.000000 12 C 2.181029 0.000000 13 H 2.366592 1.107529 0.000000 14 H 3.055128 1.112099 1.770822 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.273912 -0.724039 0.079102 2 6 0 -1.269398 0.731941 -0.079264 3 6 0 -0.116757 1.419316 -0.048079 4 6 0 -0.125937 -1.418593 0.048239 5 1 0 -2.239853 -1.201693 0.223297 6 1 0 -2.232336 1.215518 -0.222988 7 1 0 -0.080618 2.500265 -0.157165 8 1 0 -0.096446 -2.499507 0.157763 9 6 0 1.200234 -0.752189 -0.181931 10 1 0 1.995072 -1.272103 0.387513 11 1 0 1.464523 -0.875422 -1.255060 12 6 0 1.205028 0.744728 0.181832 13 1 0 2.003390 1.259499 -0.387597 14 1 0 1.470727 0.866462 1.254842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835680 5.0071148 2.6446967 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9028237544 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000061 0.000130 0.007057 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310469326591E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0016 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 0.000071121 -0.000150808 -0.000042568 2 6 0.000088436 0.000214288 -0.000005038 3 6 0.000001948 -0.000165392 0.000060631 4 6 -0.000025318 0.000257195 -0.000028161 5 1 -0.000000210 -0.000021977 0.000020144 6 1 0.000037325 -0.000031283 0.000012900 7 1 -0.000056599 -0.000003059 -0.000016796 8 1 -0.000040173 0.000011622 0.000006036 9 6 -0.000135196 -0.000060745 0.000031289 10 1 0.000042674 0.000005898 0.000006816 11 1 0.000005569 -0.000021287 0.000011691 12 6 0.000091030 0.000077840 -0.000058905 13 1 -0.000058450 -0.000054374 -0.000000324 14 1 -0.000022157 -0.000057918 0.000002284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257195 RMS 0.000076254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200047 RMS 0.000041589 Search for a local minimum. Step number 16 out of a maximum of 81 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 12 13 14 15 16 DE= -8.59D-06 DEPred=-3.22D-07 R= 2.67D+01 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 3.9548D+00 6.9889D-02 Trust test= 2.67D+01 RLast= 2.33D-02 DXMaxT set to 2.35D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00085 0.00608 0.01043 0.01714 0.01968 Eigenvalues --- 0.02199 0.02672 0.04237 0.04659 0.06072 Eigenvalues --- 0.06537 0.09059 0.09696 0.10140 0.12522 Eigenvalues --- 0.15577 0.15976 0.16047 0.16187 0.17441 Eigenvalues --- 0.21179 0.21627 0.26990 0.33077 0.33153 Eigenvalues --- 0.33735 0.35663 0.36689 0.36858 0.37263 Eigenvalues --- 0.38249 0.39876 0.43068 0.44833 0.51633 Eigenvalues --- 0.63451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.53536227D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82913 0.36475 -0.37843 0.27846 -0.09390 Iteration 1 RMS(Cart)= 0.00439215 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76764 0.00005 0.00002 0.00017 0.00019 2.76783 R2 2.53618 0.00020 0.00020 0.00020 0.00040 2.53658 R3 2.05450 0.00002 -0.00004 -0.00001 -0.00005 2.05445 R4 2.53677 -0.00019 -0.00016 -0.00008 -0.00024 2.53652 R5 2.05429 0.00005 0.00032 -0.00002 0.00030 2.05459 R6 2.05421 -0.00006 -0.00015 -0.00017 -0.00032 2.05389 R7 2.83776 0.00001 0.00002 0.00011 0.00013 2.83790 R8 2.05385 0.00004 -0.00010 0.00007 -0.00003 2.05381 R9 2.83824 -0.00011 0.00016 -0.00025 -0.00009 2.83815 R10 2.09269 -0.00002 -0.00002 -0.00014 -0.00015 2.09254 R11 2.10146 0.00000 -0.00013 0.00010 -0.00003 2.10143 R12 2.91110 0.00004 -0.00022 0.00021 -0.00002 2.91109 R13 2.09293 -0.00007 -0.00010 -0.00020 -0.00030 2.09263 R14 2.10156 -0.00002 0.00009 -0.00009 0.00000 2.10156 A1 2.10523 -0.00001 -0.00029 -0.00001 -0.00030 2.10493 A2 2.04188 -0.00001 0.00003 -0.00004 -0.00001 2.04186 A3 2.13607 0.00002 0.00026 0.00005 0.00032 2.13639 A4 2.10503 0.00002 0.00002 0.00002 0.00003 2.10506 A5 2.04181 0.00001 -0.00004 0.00005 0.00001 2.04182 A6 2.13634 -0.00003 0.00002 -0.00006 -0.00004 2.13630 A7 2.13577 0.00000 0.00026 0.00016 0.00042 2.13620 A8 2.12859 0.00000 -0.00086 -0.00015 -0.00102 2.12757 A9 2.01840 0.00000 0.00060 -0.00002 0.00058 2.01898 A10 2.13600 0.00003 0.00031 0.00010 0.00040 2.13640 A11 2.12842 -0.00003 -0.00071 -0.00015 -0.00087 2.12755 A12 2.01835 0.00000 0.00040 0.00006 0.00045 2.01880 A13 1.92478 0.00002 0.00049 0.00042 0.00090 1.92568 A14 1.88448 0.00001 0.00019 -0.00017 0.00003 1.88451 A15 1.97981 -0.00002 -0.00109 -0.00019 -0.00130 1.97852 A16 1.84794 0.00001 0.00004 0.00021 0.00025 1.84820 A17 1.90980 -0.00002 0.00032 -0.00029 0.00005 1.90985 A18 1.91221 0.00000 0.00012 0.00005 0.00017 1.91237 A19 1.97972 0.00004 -0.00106 -0.00008 -0.00116 1.97856 A20 1.92515 -0.00002 0.00088 -0.00013 0.00075 1.92590 A21 1.88477 -0.00001 -0.00007 -0.00005 -0.00011 1.88466 A22 1.90973 -0.00004 0.00035 -0.00034 0.00003 1.90976 A23 1.91234 -0.00001 -0.00005 0.00009 0.00004 1.91238 A24 1.84728 0.00004 0.00002 0.00055 0.00057 1.84785 D1 -0.18301 -0.00001 -0.00293 -0.00017 -0.00309 -0.18611 D2 2.95622 0.00000 -0.00370 0.00052 -0.00318 2.95303 D3 2.95550 0.00000 -0.00183 -0.00092 -0.00275 2.95276 D4 -0.18845 0.00001 -0.00260 -0.00024 -0.00284 -0.19129 D5 -3.13619 0.00000 0.00134 -0.00077 0.00056 -3.13563 D6 -0.02733 0.00000 0.00062 -0.00076 -0.00014 -0.02747 D7 0.00865 -0.00001 0.00018 0.00002 0.00020 0.00885 D8 3.11751 -0.00002 -0.00054 0.00003 -0.00050 3.11700 D9 -3.13570 0.00001 -0.00092 0.00096 0.00003 -3.13567 D10 -0.02691 0.00001 -0.00081 0.00034 -0.00047 -0.02738 D11 0.00839 0.00000 -0.00011 0.00024 0.00013 0.00852 D12 3.11718 0.00000 0.00000 -0.00038 -0.00038 3.11680 D13 0.40273 0.00002 0.00620 0.00033 0.00652 0.40925 D14 2.55193 -0.00002 0.00656 -0.00026 0.00629 2.55822 D15 -1.72023 0.00001 0.00701 0.00031 0.00731 -1.71292 D16 -2.76960 0.00001 0.00630 -0.00024 0.00605 -2.76354 D17 -0.62039 -0.00002 0.00666 -0.00083 0.00582 -0.61457 D18 1.39064 0.00001 0.00711 -0.00027 0.00684 1.39747 D19 2.55226 -0.00002 0.00479 0.00117 0.00594 2.55821 D20 -1.71946 0.00000 0.00521 0.00154 0.00674 -1.71271 D21 0.40317 0.00000 0.00479 0.00136 0.00614 0.40931 D22 -0.61999 -0.00003 0.00411 0.00118 0.00529 -0.61470 D23 1.39147 0.00000 0.00453 0.00156 0.00609 1.39756 D24 -2.76908 -0.00001 0.00411 0.00138 0.00548 -2.76360 D25 -0.56160 -0.00003 -0.00786 -0.00115 -0.00902 -0.57062 D26 -2.71925 -0.00001 -0.00851 -0.00068 -0.00920 -2.72845 D27 1.54587 -0.00002 -0.00871 -0.00121 -0.00992 1.53595 D28 -2.71890 -0.00002 -0.00795 -0.00134 -0.00931 -2.72821 D29 1.40663 0.00000 -0.00861 -0.00087 -0.00948 1.39715 D30 -0.61143 -0.00002 -0.00880 -0.00140 -0.01020 -0.62164 D31 1.54546 -0.00002 -0.00826 -0.00147 -0.00973 1.53573 D32 -0.61220 0.00000 -0.00891 -0.00099 -0.00991 -0.62210 D33 -2.63026 -0.00002 -0.00911 -0.00152 -0.01063 -2.64089 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.014979 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-8.504343D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852261 0.275359 -0.069692 2 6 0 0.586813 0.305809 0.201244 3 6 0 1.272165 1.457500 0.126486 4 6 0 -1.549814 1.416152 -0.187076 5 1 0 -1.314630 -0.703344 -0.171130 6 1 0 1.059558 -0.637485 0.463543 7 1 0 2.340925 1.512470 0.316281 8 1 0 -2.618893 1.427694 -0.382374 9 6 0 -0.905526 2.761744 -0.014061 10 1 0 -1.383560 3.505785 -0.680433 11 1 0 -1.107229 3.107969 1.023269 12 6 0 0.613925 2.748561 -0.267390 13 1 0 1.083420 3.598302 0.265322 14 1 0 0.812922 2.919699 -1.348072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464673 0.000000 3 C 2.439084 1.342271 0.000000 4 C 1.342299 2.439022 2.839648 0.000000 5 H 1.087168 2.184614 3.383687 2.132564 0.000000 6 H 2.184646 1.087241 2.132551 3.383719 2.458438 7 H 3.446137 2.132176 1.086872 3.924346 4.302382 8 H 2.132284 3.446126 3.924304 1.086832 2.507399 9 C 2.487578 2.881848 2.542272 1.501885 3.492689 10 H 3.330306 3.859997 3.449561 2.153511 4.240391 11 H 3.046844 3.376034 3.031466 2.126750 3.999465 12 C 2.881929 2.487447 1.501751 2.542347 3.955280 13 H 3.860187 3.330351 2.153586 3.449690 4.944218 14 H 3.376333 3.046954 2.126793 3.031681 4.363269 6 7 8 9 10 6 H 0.000000 7 H 2.507169 0.000000 8 H 4.302504 5.009500 0.000000 9 C 3.955303 3.494174 2.202491 0.000000 10 H 4.944107 4.340338 2.435846 1.107324 0.000000 11 H 4.363106 3.864611 2.661631 1.112030 1.771220 12 C 3.492586 2.202526 3.494141 1.540480 2.175762 13 H 4.240490 2.436105 4.340295 2.175727 2.643672 14 H 3.999542 2.661795 3.864713 2.181192 2.369340 11 12 13 14 11 H 0.000000 12 C 2.181134 0.000000 13 H 2.369357 1.107369 0.000000 14 H 3.057071 1.112098 1.771076 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271700 -0.727104 0.080449 2 6 0 -1.270676 0.728700 -0.080484 3 6 0 -0.119972 1.419041 -0.048849 4 6 0 -0.121850 -1.418924 0.048875 5 1 0 -2.236358 -1.206662 0.226716 6 1 0 -2.234762 1.209628 -0.226563 7 1 0 -0.086016 2.499711 -0.159701 8 1 0 -0.089065 -2.499598 0.159661 9 6 0 1.201593 -0.748470 -0.184897 10 1 0 2.000866 -1.267716 0.378762 11 1 0 1.460989 -0.866564 -1.259782 12 6 0 1.202508 0.746973 0.184874 13 1 0 2.002635 1.265127 -0.378669 14 1 0 1.462297 0.864782 1.259766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835663 5.0089521 2.6465488 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9129814411 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000244 0.000012 -0.001256 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310462015564E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0016 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 -0.000030490 0.000026668 -0.000030611 2 6 0.000030193 -0.000054656 0.000020454 3 6 0.000022202 -0.000016793 0.000005966 4 6 0.000033000 0.000011855 0.000021706 5 1 -0.000009232 -0.000001582 0.000007513 6 1 -0.000009109 0.000024382 -0.000005053 7 1 -0.000001806 0.000007778 -0.000004327 8 1 -0.000009758 -0.000007932 -0.000003875 9 6 -0.000087275 -0.000023822 -0.000017680 10 1 0.000017729 -0.000005704 -0.000000132 11 1 0.000005384 0.000002103 0.000015479 12 6 0.000070577 0.000090673 -0.000024786 13 1 -0.000017376 -0.000030329 0.000008617 14 1 -0.000014040 -0.000022642 0.000006728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090673 RMS 0.000029071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047193 RMS 0.000011891 Search for a local minimum. Step number 17 out of a maximum of 81 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 13 14 15 16 17 DE= -7.31D-07 DEPred=-8.50D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 3.69D-02 DXMaxT set to 2.35D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00579 0.01043 0.01719 0.01971 Eigenvalues --- 0.02202 0.02668 0.04240 0.04672 0.05885 Eigenvalues --- 0.06507 0.08989 0.09613 0.10126 0.12504 Eigenvalues --- 0.15705 0.15968 0.16086 0.16188 0.17551 Eigenvalues --- 0.21149 0.21614 0.27336 0.32975 0.33138 Eigenvalues --- 0.33727 0.35630 0.36697 0.36859 0.37256 Eigenvalues --- 0.38312 0.39854 0.42979 0.44952 0.52485 Eigenvalues --- 0.63754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.86796517D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06679 -0.04182 -0.04955 0.02693 -0.00234 Iteration 1 RMS(Cart)= 0.00049782 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76783 0.00003 0.00000 0.00007 0.00006 2.76789 R2 2.53658 -0.00002 0.00000 -0.00006 -0.00006 2.53651 R3 2.05445 0.00000 0.00000 0.00001 0.00001 2.05446 R4 2.53652 0.00002 0.00000 0.00002 0.00002 2.53654 R5 2.05459 -0.00003 -0.00002 -0.00007 -0.00009 2.05450 R6 2.05389 0.00000 -0.00001 0.00000 -0.00001 2.05388 R7 2.83790 0.00003 0.00000 0.00006 0.00006 2.83796 R8 2.05381 0.00001 0.00001 0.00003 0.00004 2.05386 R9 2.83815 -0.00002 -0.00005 -0.00004 -0.00009 2.83806 R10 2.09254 -0.00001 0.00000 -0.00001 -0.00002 2.09252 R11 2.10143 0.00001 0.00001 0.00002 0.00003 2.10146 R12 2.91109 0.00005 0.00004 0.00011 0.00016 2.91124 R13 2.09263 -0.00003 -0.00001 -0.00006 -0.00007 2.09256 R14 2.10156 -0.00001 -0.00002 -0.00002 -0.00004 2.10152 A1 2.10493 0.00001 0.00001 0.00003 0.00005 2.10498 A2 2.04186 0.00000 -0.00001 0.00002 0.00000 2.04187 A3 2.13639 -0.00001 -0.00001 -0.00005 -0.00005 2.13634 A4 2.10506 -0.00001 0.00004 -0.00005 0.00000 2.10506 A5 2.04182 0.00001 -0.00001 0.00003 0.00002 2.04184 A6 2.13630 0.00000 -0.00003 0.00001 -0.00002 2.13628 A7 2.13620 0.00001 -0.00001 0.00004 0.00003 2.13622 A8 2.12757 0.00000 0.00006 0.00001 0.00008 2.12764 A9 2.01898 -0.00001 -0.00005 -0.00004 -0.00010 2.01888 A10 2.13640 -0.00001 -0.00003 -0.00007 -0.00011 2.13629 A11 2.12755 0.00001 0.00007 0.00003 0.00011 2.12766 A12 2.01880 0.00000 -0.00005 0.00004 -0.00001 2.01879 A13 1.92568 0.00001 -0.00003 0.00005 0.00002 1.92571 A14 1.88451 0.00000 -0.00003 0.00004 0.00000 1.88451 A15 1.97852 0.00000 0.00014 0.00000 0.00015 1.97867 A16 1.84820 0.00001 0.00001 0.00006 0.00007 1.84827 A17 1.90985 -0.00001 -0.00007 -0.00007 -0.00015 1.90970 A18 1.91237 -0.00001 -0.00003 -0.00007 -0.00010 1.91227 A19 1.97856 0.00000 0.00014 -0.00003 0.00013 1.97869 A20 1.92590 0.00000 -0.00010 0.00000 -0.00011 1.92579 A21 1.88466 0.00000 0.00000 -0.00007 -0.00008 1.88458 A22 1.90976 0.00000 -0.00010 0.00001 -0.00009 1.90967 A23 1.91238 -0.00001 -0.00001 -0.00009 -0.00010 1.91228 A24 1.84785 0.00001 0.00006 0.00020 0.00026 1.84811 D1 -0.18611 0.00000 0.00035 -0.00017 0.00018 -0.18593 D2 2.95303 0.00000 0.00045 -0.00030 0.00015 2.95318 D3 2.95276 0.00000 0.00027 0.00029 0.00056 2.95331 D4 -0.19129 0.00000 0.00036 0.00016 0.00053 -0.19077 D5 -3.13563 0.00000 -0.00011 0.00023 0.00013 -3.13550 D6 -0.02747 0.00000 -0.00009 0.00027 0.00018 -0.02729 D7 0.00885 -0.00001 -0.00002 -0.00025 -0.00027 0.00857 D8 3.11700 0.00000 -0.00001 -0.00021 -0.00022 3.11678 D9 -3.13567 0.00000 0.00017 -0.00010 0.00007 -3.13559 D10 -0.02738 0.00000 0.00016 -0.00002 0.00014 -0.02724 D11 0.00852 0.00000 0.00007 0.00003 0.00011 0.00862 D12 3.11680 0.00000 0.00006 0.00011 0.00017 3.11697 D13 0.40925 0.00000 -0.00084 0.00008 -0.00076 0.40849 D14 2.55822 -0.00001 -0.00095 0.00007 -0.00088 2.55735 D15 -1.71292 0.00001 -0.00093 0.00027 -0.00066 -1.71358 D16 -2.76354 0.00000 -0.00086 0.00015 -0.00070 -2.76424 D17 -0.61457 -0.00001 -0.00096 0.00014 -0.00082 -0.61539 D18 1.39747 0.00001 -0.00094 0.00034 -0.00060 1.39687 D19 2.55821 -0.00001 -0.00062 -0.00024 -0.00085 2.55736 D20 -1.71271 0.00000 -0.00064 -0.00012 -0.00075 -1.71347 D21 0.40931 0.00000 -0.00061 -0.00018 -0.00078 0.40853 D22 -0.61470 -0.00001 -0.00060 -0.00020 -0.00080 -0.61550 D23 1.39756 0.00000 -0.00062 -0.00009 -0.00071 1.39686 D24 -2.76360 0.00000 -0.00059 -0.00015 -0.00074 -2.76433 D25 -0.57062 0.00000 0.00101 0.00001 0.00103 -0.56959 D26 -2.72845 0.00001 0.00112 0.00003 0.00115 -2.72730 D27 1.53595 -0.00001 0.00111 -0.00017 0.00094 1.53689 D28 -2.72821 0.00000 0.00100 0.00000 0.00100 -2.72721 D29 1.39715 0.00001 0.00111 0.00002 0.00113 1.39827 D30 -0.62164 -0.00001 0.00109 -0.00018 0.00091 -0.62072 D31 1.53573 0.00000 0.00104 0.00001 0.00106 1.53679 D32 -0.62210 0.00001 0.00115 0.00003 0.00118 -0.62092 D33 -2.64089 -0.00001 0.00114 -0.00017 0.00097 -2.63991 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001911 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.675552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852289 0.275345 -0.069606 2 6 0 0.586877 0.305722 0.201022 3 6 0 1.272250 1.457411 0.126264 4 6 0 -1.549836 1.416111 -0.186897 5 1 0 -1.314812 -0.703342 -0.170540 6 1 0 1.059645 -0.637564 0.463113 7 1 0 2.341057 1.512343 0.315759 8 1 0 -2.619001 1.427540 -0.381855 9 6 0 -0.905619 2.761745 -0.014352 10 1 0 -1.383361 3.505448 -0.681297 11 1 0 -1.107644 3.108490 1.022757 12 6 0 0.614009 2.748657 -0.267129 13 1 0 1.083234 3.598028 0.266334 14 1 0 0.813304 2.920279 -1.347656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839708 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086865 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086854 2.507233 9 C 2.487586 2.882009 2.542474 1.501839 3.492658 10 H 3.330130 3.859866 3.449475 2.153480 4.240222 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882069 2.487536 1.501784 2.542507 3.955500 13 H 3.859965 3.330152 2.153506 3.449528 4.944014 14 H 3.376876 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009593 0.000000 9 C 3.955445 3.494407 2.202462 0.000000 10 H 4.943936 4.340262 2.436015 1.107315 0.000000 11 H 4.363859 3.865368 2.661339 1.112044 1.771270 12 C 3.492613 2.202482 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175705 2.643987 14 H 3.999728 2.661440 3.865456 2.181175 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107333 0.000000 14 H 3.056848 1.112075 1.771205 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833221 5.0088521 2.6463139 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116434590 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000000 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461656007E-01 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 1.0016 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 0.000009329 -0.000006259 0.000007476 2 6 0.000008291 -0.000017124 0.000003314 3 6 -0.000007616 -0.000008912 0.000006253 4 6 0.000005299 0.000027678 0.000003890 5 1 -0.000001871 -0.000004016 -0.000003642 6 1 -0.000001409 0.000003527 -0.000003700 7 1 0.000002085 0.000003790 -0.000000988 8 1 -0.000006104 -0.000001596 -0.000003946 9 6 -0.000033835 -0.000008398 -0.000005128 10 1 0.000007242 -0.000003425 0.000000976 11 1 0.000001267 0.000000922 0.000006987 12 6 0.000030488 0.000036987 -0.000017824 13 1 -0.000006918 -0.000013319 0.000003110 14 1 -0.000006245 -0.000009854 0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036987 RMS 0.000011984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019678 RMS 0.000005075 Search for a local minimum. Step number 18 out of a maximum of 81 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 13 14 15 16 17 18 DE= -3.60D-08 DEPred=-2.68D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.23D-03 DXMaxT set to 2.35D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00092 0.00585 0.01043 0.01918 0.02014 Eigenvalues --- 0.02265 0.02662 0.04238 0.04454 0.04694 Eigenvalues --- 0.06428 0.08979 0.09511 0.10033 0.12453 Eigenvalues --- 0.15120 0.15854 0.16040 0.16192 0.17218 Eigenvalues --- 0.21064 0.21621 0.27584 0.31684 0.33164 Eigenvalues --- 0.33455 0.34070 0.36671 0.36728 0.37174 Eigenvalues --- 0.38487 0.39875 0.41790 0.45042 0.53595 Eigenvalues --- 0.62426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.11387137D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.18071 -0.10511 -0.07386 -0.00903 0.00729 Iteration 1 RMS(Cart)= 0.00006062 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 0.00000 0.00003 -0.00003 0.00000 2.76789 R2 2.53651 0.00002 0.00001 0.00001 0.00002 2.53654 R3 2.05446 0.00000 0.00000 0.00001 0.00001 2.05447 R4 2.53654 0.00000 -0.00001 0.00003 0.00001 2.53655 R5 2.05450 0.00000 -0.00001 -0.00003 -0.00004 2.05446 R6 2.05388 0.00000 -0.00002 0.00001 0.00000 2.05387 R7 2.83796 0.00001 0.00002 0.00003 0.00005 2.83801 R8 2.05386 0.00001 0.00001 0.00002 0.00003 2.05388 R9 2.83806 -0.00001 -0.00003 -0.00002 -0.00005 2.83801 R10 2.09252 -0.00001 -0.00001 -0.00002 -0.00003 2.09249 R11 2.10146 0.00001 0.00001 0.00002 0.00003 2.10149 R12 2.91124 0.00002 0.00004 0.00005 0.00009 2.91133 R13 2.09256 -0.00001 -0.00003 -0.00004 -0.00006 2.09249 R14 2.10152 -0.00001 -0.00001 -0.00001 -0.00003 2.10149 A1 2.10498 0.00000 0.00000 0.00002 0.00003 2.10500 A2 2.04187 0.00000 0.00000 0.00000 -0.00001 2.04186 A3 2.13634 0.00000 0.00000 -0.00002 -0.00002 2.13631 A4 2.10506 -0.00001 0.00000 -0.00005 -0.00005 2.10501 A5 2.04184 0.00000 0.00001 0.00002 0.00003 2.04187 A6 2.13628 0.00000 -0.00001 0.00003 0.00002 2.13631 A7 2.13622 0.00000 0.00002 0.00001 0.00003 2.13625 A8 2.12764 0.00001 -0.00001 0.00003 0.00003 2.12767 A9 2.01888 -0.00001 -0.00001 -0.00005 -0.00006 2.01882 A10 2.13629 0.00000 -0.00001 -0.00003 -0.00004 2.13625 A11 2.12766 0.00000 0.00000 0.00002 0.00002 2.12768 A12 2.01879 0.00000 0.00001 0.00001 0.00002 2.01881 A13 1.92571 0.00000 0.00004 0.00002 0.00006 1.92577 A14 1.88451 0.00000 -0.00001 0.00003 0.00002 1.88453 A15 1.97867 0.00000 -0.00001 -0.00003 -0.00003 1.97864 A16 1.84827 0.00000 0.00003 0.00003 0.00006 1.84832 A17 1.90970 0.00000 -0.00003 -0.00005 -0.00009 1.90962 A18 1.91227 0.00000 -0.00002 0.00000 -0.00002 1.91225 A19 1.97869 0.00000 0.00000 -0.00004 -0.00004 1.97865 A20 1.92579 0.00000 -0.00002 0.00000 -0.00002 1.92577 A21 1.88458 0.00000 -0.00001 -0.00003 -0.00004 1.88454 A22 1.90967 0.00000 -0.00004 0.00001 -0.00003 1.90964 A23 1.91228 0.00000 -0.00001 -0.00003 -0.00004 1.91225 A24 1.84811 0.00001 0.00008 0.00010 0.00019 1.84830 D1 -0.18593 0.00000 -0.00003 0.00006 0.00003 -0.18589 D2 2.95318 0.00000 -0.00001 0.00010 0.00009 2.95327 D3 2.95331 0.00000 0.00004 -0.00016 -0.00012 2.95320 D4 -0.19077 0.00000 0.00007 -0.00012 -0.00005 -0.19082 D5 -3.13550 0.00000 -0.00001 -0.00010 -0.00011 -3.13562 D6 -0.02729 0.00000 -0.00001 -0.00001 -0.00003 -0.02732 D7 0.00857 0.00000 -0.00009 0.00013 0.00004 0.00861 D8 3.11678 0.00000 -0.00009 0.00022 0.00013 3.11691 D9 -3.13559 0.00000 0.00009 -0.00007 0.00002 -3.13558 D10 -0.02724 0.00000 0.00006 -0.00014 -0.00008 -0.02732 D11 0.00862 0.00000 0.00006 -0.00011 -0.00005 0.00857 D12 3.11697 0.00000 0.00003 -0.00018 -0.00014 3.11683 D13 0.40849 0.00000 -0.00005 0.00014 0.00009 0.40858 D14 2.55735 0.00000 -0.00011 0.00012 0.00001 2.55736 D15 -1.71358 0.00000 -0.00003 0.00023 0.00020 -1.71338 D16 -2.76424 0.00000 -0.00007 0.00008 0.00001 -2.76424 D17 -0.61539 0.00000 -0.00014 0.00006 -0.00008 -0.61546 D18 1.39687 0.00000 -0.00006 0.00017 0.00011 1.39698 D19 2.55736 0.00000 0.00000 -0.00004 -0.00003 2.55733 D20 -1.71347 0.00000 0.00005 0.00003 0.00008 -1.71338 D21 0.40853 0.00000 0.00002 0.00003 0.00006 0.40858 D22 -0.61550 0.00000 0.00000 0.00005 0.00005 -0.61545 D23 1.39686 0.00000 0.00005 0.00011 0.00016 1.39702 D24 -2.76433 0.00000 0.00002 0.00012 0.00013 -2.76420 D25 -0.56959 0.00000 0.00000 -0.00007 -0.00007 -0.56966 D26 -2.72730 0.00000 0.00006 -0.00005 0.00001 -2.72729 D27 1.53689 0.00000 -0.00002 -0.00016 -0.00018 1.53671 D28 -2.72721 0.00000 -0.00002 -0.00005 -0.00007 -2.72727 D29 1.39827 0.00000 0.00003 -0.00002 0.00001 1.39828 D30 -0.62072 0.00000 -0.00004 -0.00013 -0.00018 -0.62090 D31 1.53679 0.00000 -0.00002 -0.00005 -0.00008 1.53671 D32 -0.62092 0.00000 0.00003 -0.00003 0.00000 -0.62092 D33 -2.63991 0.00000 -0.00004 -0.00014 -0.00019 -2.64010 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-7.073206D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9905 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6109 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9888 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.4001 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.3965 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.905 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6733 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.4004 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9062 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6681 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.3348 -DE/DX = 0.0 ! ! A14 A(4,9,11) 107.9747 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8979 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.418 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5649 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3704 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.3396 -DE/DX = 0.0 ! ! A21 A(3,12,14) 107.9786 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4159 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5658 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.889 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.6528 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.2048 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2123 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.9301 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6512 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.5637 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.4912 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.5786 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.6563 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.561 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.494 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 178.5894 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 23.4048 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 146.5252 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -98.1809 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -158.3795 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -35.2592 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 80.0348 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 146.5259 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -98.1744 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 23.4069 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -35.2657 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 80.0341 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -158.3846 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -32.6353 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -156.2627 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 88.0575 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -156.2575 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.1151 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.5647 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 88.0513 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.5761 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.2559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852289 0.275345 -0.069606 2 6 0 0.586877 0.305722 0.201022 3 6 0 1.272250 1.457411 0.126264 4 6 0 -1.549836 1.416111 -0.186897 5 1 0 -1.314812 -0.703342 -0.170540 6 1 0 1.059645 -0.637564 0.463113 7 1 0 2.341057 1.512343 0.315759 8 1 0 -2.619001 1.427540 -0.381855 9 6 0 -0.905619 2.761745 -0.014352 10 1 0 -1.383361 3.505448 -0.681297 11 1 0 -1.107644 3.108490 1.022757 12 6 0 0.614009 2.748657 -0.267129 13 1 0 1.083234 3.598028 0.266334 14 1 0 0.813304 2.920279 -1.347656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839708 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086865 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086854 2.507233 9 C 2.487586 2.882009 2.542474 1.501839 3.492658 10 H 3.330130 3.859866 3.449475 2.153480 4.240222 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882069 2.487536 1.501784 2.542507 3.955500 13 H 3.859965 3.330152 2.153506 3.449528 4.944014 14 H 3.376876 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009593 0.000000 9 C 3.955445 3.494407 2.202462 0.000000 10 H 4.943936 4.340262 2.436015 1.107315 0.000000 11 H 4.363859 3.865368 2.661339 1.112044 1.771270 12 C 3.492613 2.202482 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175705 2.643987 14 H 3.999728 2.661440 3.865456 2.181175 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107333 0.000000 14 H 3.056848 1.112075 1.771205 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833221 5.0088521 2.6463139 ********************************************************************** 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) Virtual (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 -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858560 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257082 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.166899 2 C -0.166903 3 C -0.130145 4 C -0.130150 5 H 0.141444 6 H 0.141440 7 H 0.133948 8 H 0.133945 9 C -0.257070 10 H 0.134954 11 H 0.143780 12 C -0.257082 13 H 0.134955 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025455 2 C -0.025463 3 C 0.003803 4 C 0.003795 9 C 0.021664 12 C 0.021656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7504 Y= -0.0004 Z= -0.0002 Tot= 0.7504 N-N= 1.329116434590D+02 E-N=-2.262877406875D+02 KE=-1.967731081402D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C6H8|CH3114|08-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||cyclohexad ieneoptfreqminpm61||0,1|C,-0.852289082,0.2753446852,-0.0696056912|C,0. 5868767594,0.3057223187,0.201022354|C,1.2722499415,1.4574113365,0.1262 635287|C,-1.549836003,1.4161107515,-0.1868965635|H,-1.3148122976,-0.70 33417383,-0.1705396602|H,1.0596452994,-0.6375643821,0.4631133415|H,2.3 410569295,1.5123430026,0.3157592267|H,-2.6190005485,1.4275403751,-0.38 18546326|C,-0.9056187585,2.7617453908,-0.0143524524|H,-1.3833611084,3. 5054475651,-0.6812969936|H,-1.1076437175,3.108489586,1.0227573625|C,0. 6140089807,2.7486574458,-0.2671291747|H,1.083234276,3.5980282665,0.266 3337632|H,0.8133035891,2.9202792666,-1.3476558283||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0310462|RMSD=7.265e-009|RMSF=1.198e-005|Dipole=-0 .0015643,0.2942126,-0.0245856|PG=C01 [X(C6H8)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:22:17 2017. 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.chk" ---------------------------- cyclohexadieneoptfreqminpm61 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.852289082,0.2753446852,-0.0696056912 C,0,0.5868767594,0.3057223187,0.201022354 C,0,1.2722499415,1.4574113365,0.1262635287 C,0,-1.549836003,1.4161107515,-0.1868965635 H,0,-1.3148122976,-0.7033417383,-0.1705396602 H,0,1.0596452994,-0.6375643821,0.4631133415 H,0,2.3410569295,1.5123430026,0.3157592267 H,0,-2.6190005485,1.4275403751,-0.3818546326 C,0,-0.9056187585,2.7617453908,-0.0143524524 H,0,-1.3833611084,3.5054475651,-0.6812969936 H,0,-1.1076437175,3.108489586,1.0227573625 C,0,0.6140089807,2.7486574458,-0.2671291747 H,0,1.083234276,3.5980282665,0.2663337632 H,0,0.8133035891,2.9202792666,-1.3476558283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1073 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.112 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6063 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9905 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.403 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6109 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9888 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.4001 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.3965 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.905 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 115.6733 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 122.4004 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 121.9062 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 115.6681 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 110.3348 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 107.9747 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 113.3695 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8979 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.418 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5649 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 113.3704 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 110.3396 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 107.9786 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.4159 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.5658 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.889 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -10.6528 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 169.2048 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 169.2123 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -10.9301 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.6512 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -1.5637 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.4912 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) 178.5786 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -179.6563 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -1.561 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) 0.494 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) 178.5894 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) 23.4048 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 146.5252 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -98.1809 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) -158.3795 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -35.2592 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 80.0348 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 146.5259 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -98.1744 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) 23.4069 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -35.2657 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 80.0341 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) -158.3846 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) -32.6353 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -156.2627 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 88.0575 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -156.2575 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 80.1151 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -35.5647 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 88.0513 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -35.5761 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -151.2559 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 -0.852289 0.275345 -0.069606 2 6 0 0.586877 0.305722 0.201022 3 6 0 1.272250 1.457411 0.126264 4 6 0 -1.549836 1.416111 -0.186897 5 1 0 -1.314812 -0.703342 -0.170540 6 1 0 1.059645 -0.637564 0.463113 7 1 0 2.341057 1.512343 0.315759 8 1 0 -2.619001 1.427540 -0.381855 9 6 0 -0.905619 2.761745 -0.014352 10 1 0 -1.383361 3.505448 -0.681297 11 1 0 -1.107644 3.108490 1.022757 12 6 0 0.614009 2.748657 -0.267129 13 1 0 1.083234 3.598028 0.266334 14 1 0 0.813304 2.920279 -1.347656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464705 0.000000 3 C 2.439121 1.342279 0.000000 4 C 1.342265 2.439054 2.839708 0.000000 5 H 1.087172 2.184649 3.383761 2.132506 0.000000 6 H 2.184648 1.087194 2.132508 3.383709 2.458433 7 H 3.446176 2.132193 1.086865 3.924407 4.302456 8 H 2.132211 3.446139 3.924399 1.086854 2.507233 9 C 2.487586 2.882009 2.542474 1.501839 3.492658 10 H 3.330130 3.859866 3.449475 2.153480 4.240222 11 H 3.047158 3.376707 3.032104 2.126721 3.999617 12 C 2.882069 2.487536 1.501784 2.542507 3.955500 13 H 3.859965 3.330152 2.153506 3.449528 4.944014 14 H 3.376876 3.047225 2.126747 3.032213 4.364070 6 7 8 9 10 6 H 0.000000 7 H 2.507156 0.000000 8 H 4.302449 5.009593 0.000000 9 C 3.955445 3.494407 2.202462 0.000000 10 H 4.943936 4.340262 2.436015 1.107315 0.000000 11 H 4.363859 3.865368 2.661339 1.112044 1.771270 12 C 3.492613 2.202482 3.494405 1.540563 2.175719 13 H 4.240227 2.436112 4.340243 2.175705 2.643987 14 H 3.999728 2.661440 3.865456 2.181175 2.368922 11 12 13 14 11 H 0.000000 12 C 2.181141 0.000000 13 H 2.368918 1.107333 0.000000 14 H 3.056848 1.112075 1.771205 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.271675 -0.727186 0.080381 2 6 0 -1.270764 0.728672 -0.080356 3 6 0 -0.120095 1.419089 -0.048761 4 6 0 -0.121827 -1.418943 0.048791 5 1 0 -2.236338 -1.206891 0.226161 6 1 0 -2.234846 1.209550 -0.226281 7 1 0 -0.086201 2.499776 -0.159400 8 1 0 -0.089134 -2.499667 0.159333 9 6 0 1.201670 -0.748552 -0.184561 10 1 0 2.000667 -1.267471 0.379772 11 1 0 1.461622 -0.867058 -1.259281 12 6 0 1.202558 0.747141 0.184541 13 1 0 2.002238 1.265069 -0.379770 14 1 0 1.462794 0.865366 1.259255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833221 5.0088521 2.6463139 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9116434590 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\cyclohexadiene\cyclohexadieneoptfreqminpm61.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=893396. 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) = 0.310461656001E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.17D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=2.76D-08 Max=1.28D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=1.94D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07517 -0.95092 -0.94716 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166899 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130150 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858556 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858560 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.866052 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866055 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257070 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856220 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257082 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.865045 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.166899 2 C -0.166903 3 C -0.130145 4 C -0.130150 5 H 0.141444 6 H 0.141440 7 H 0.133948 8 H 0.133945 9 C -0.257070 10 H 0.134954 11 H 0.143780 12 C -0.257082 13 H 0.134955 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025455 2 C -0.025463 3 C 0.003803 4 C 0.003795 9 C 0.021664 12 C 0.021656 APT charges: 1 1 C -0.193154 2 C -0.193151 3 C -0.114415 4 C -0.114431 5 H 0.161464 6 H 0.161453 7 H 0.156624 8 H 0.156621 9 C -0.292187 10 H 0.140277 11 H 0.141414 12 C -0.292219 13 H 0.140282 14 H 0.141423 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031690 2 C -0.031698 3 C 0.042210 4 C 0.042190 9 C -0.010496 12 C -0.010514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7504 Y= -0.0004 Z= -0.0002 Tot= 0.7504 N-N= 1.329116434590D+02 E-N=-2.262877406861D+02 KE=-1.967731081449D+01 Exact polarizability: 58.333 0.001 57.146 0.001 -0.106 20.315 Approx polarizability: 45.761 -0.003 38.548 0.000 -0.675 13.666 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 --- -2.9637 -2.5436 -1.3249 0.0107 0.0570 0.4099 Low frequencies --- 120.2204 268.2280 437.7685 Diagonal vibrational polarizability: 2.9434932 2.0003111 7.3824994 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 -- 120.2204 268.2280 437.7685 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0894 0.2206 IR Inten -- 0.4879 0.3590 0.1421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.08 0.01 0.01 0.12 0.01 0.02 0.17 2 6 -0.02 0.01 0.08 -0.01 0.01 0.12 0.01 -0.02 -0.17 3 6 -0.02 0.00 0.06 0.01 0.00 -0.18 -0.02 0.01 0.12 4 6 -0.02 0.00 -0.06 -0.01 0.00 -0.18 -0.02 -0.01 -0.12 5 1 -0.03 -0.03 -0.23 0.03 0.00 0.18 0.04 0.08 0.55 6 1 -0.03 0.03 0.23 -0.03 0.00 0.18 0.04 -0.08 -0.55 7 1 -0.05 0.02 0.17 0.04 -0.04 -0.49 -0.03 0.02 0.21 8 1 -0.05 -0.02 -0.17 -0.04 -0.04 -0.49 -0.03 -0.02 -0.21 9 6 0.03 -0.04 0.14 0.03 0.00 0.05 0.00 -0.01 0.00 10 1 -0.12 0.04 0.42 -0.10 0.00 0.26 -0.12 -0.01 0.18 11 1 0.28 -0.25 0.22 0.29 -0.03 0.12 0.21 -0.04 0.07 12 6 0.03 0.04 -0.14 -0.03 0.00 0.05 0.00 0.01 0.00 13 1 -0.12 -0.04 -0.42 0.10 0.00 0.26 -0.12 0.01 -0.18 14 1 0.28 0.25 -0.22 -0.29 -0.03 0.12 0.21 0.04 -0.07 4 5 6 A A A Frequencies -- 493.9338 550.5382 711.6113 Red. masses -- 3.7277 5.9371 1.3250 Frc consts -- 0.5358 1.0602 0.3953 IR Inten -- 7.3186 0.5003 88.5215 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 -0.02 0.22 -0.03 -0.01 -0.07 -0.05 -0.02 2 6 -0.15 0.14 -0.02 0.22 0.03 0.01 0.07 -0.05 -0.02 3 6 -0.11 0.05 0.03 0.00 0.37 -0.01 0.03 0.03 -0.01 4 6 0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 0.03 -0.01 5 1 0.20 0.06 0.10 0.09 0.19 -0.07 -0.06 0.01 0.26 6 1 -0.20 0.06 0.10 0.09 -0.19 0.07 0.06 0.01 0.26 7 1 0.05 0.06 0.26 -0.06 0.36 0.12 -0.08 0.07 0.36 8 1 -0.05 0.06 0.26 -0.06 -0.36 -0.12 0.08 0.07 0.36 9 6 0.17 -0.17 -0.06 -0.19 -0.05 0.04 -0.01 0.03 -0.06 10 1 0.13 -0.05 0.12 -0.05 0.15 0.02 -0.19 0.10 0.30 11 1 0.34 -0.31 0.02 -0.23 -0.01 0.02 0.30 -0.19 0.07 12 6 -0.17 -0.17 -0.06 -0.19 0.05 -0.04 0.01 0.03 -0.06 13 1 -0.13 -0.05 0.12 -0.05 -0.15 -0.02 0.19 0.10 0.30 14 1 -0.34 -0.31 0.02 -0.23 0.01 -0.02 -0.30 -0.19 0.07 7 8 9 A A A Frequencies -- 794.9139 824.6346 897.5072 Red. masses -- 1.4095 1.2475 3.1171 Frc consts -- 0.5248 0.4998 1.4794 IR Inten -- 37.9295 1.2209 2.3207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.05 -0.01 0.01 0.06 -0.15 -0.09 0.00 2 6 0.05 -0.03 0.05 -0.01 -0.01 -0.06 0.15 -0.09 0.00 3 6 0.00 0.06 0.06 0.00 -0.02 -0.05 -0.01 0.18 -0.05 4 6 0.00 0.06 0.06 0.00 0.02 0.05 0.01 0.18 -0.05 5 1 -0.10 -0.10 -0.54 -0.02 -0.02 -0.16 -0.11 -0.09 0.19 6 1 0.10 -0.10 -0.54 -0.02 0.02 0.16 0.11 -0.09 0.19 7 1 -0.01 0.02 -0.27 -0.07 0.05 0.60 -0.04 0.17 0.05 8 1 0.01 0.02 -0.27 -0.07 -0.05 -0.60 0.04 0.17 0.05 9 6 0.03 -0.01 -0.06 0.02 0.00 0.06 0.13 -0.09 0.06 10 1 -0.02 0.09 0.11 0.14 -0.01 -0.14 0.26 -0.27 -0.34 11 1 0.11 -0.26 0.01 -0.22 0.01 -0.02 -0.09 0.23 -0.06 12 6 -0.03 -0.01 -0.06 0.02 0.00 -0.06 -0.13 -0.09 0.06 13 1 0.02 0.09 0.11 0.14 0.01 0.14 -0.26 -0.27 -0.34 14 1 -0.11 -0.26 0.01 -0.22 -0.01 0.02 0.09 0.23 -0.06 10 11 12 A A A Frequencies -- 949.3469 952.7307 977.6821 Red. masses -- 1.3630 1.6760 2.3257 Frc consts -- 0.7237 0.8963 1.3098 IR Inten -- 0.9278 1.0228 6.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.08 -0.03 -0.02 -0.12 0.03 -0.01 -0.10 2 6 0.02 -0.01 -0.08 -0.03 0.02 0.12 0.03 0.01 0.10 3 6 -0.01 0.02 0.09 -0.03 0.03 0.00 0.07 -0.08 -0.06 4 6 0.01 0.02 0.09 -0.03 -0.03 0.00 0.07 0.08 0.06 5 1 0.03 0.06 0.43 0.02 0.07 0.57 0.13 -0.05 0.39 6 1 -0.03 0.05 0.43 0.02 -0.07 -0.57 0.13 0.05 -0.39 7 1 0.03 -0.04 -0.50 -0.12 0.04 0.04 0.26 -0.05 0.29 8 1 -0.03 -0.04 -0.50 -0.12 -0.04 -0.03 0.26 0.05 -0.29 9 6 0.00 0.00 -0.01 0.07 -0.06 0.06 -0.13 0.13 0.01 10 1 0.03 0.09 0.04 0.19 -0.09 -0.19 -0.12 0.24 0.17 11 1 -0.04 -0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 0.04 12 6 0.00 0.00 -0.01 0.07 0.06 -0.06 -0.13 -0.13 -0.01 13 1 -0.03 0.09 0.04 0.19 0.09 0.19 -0.12 -0.24 -0.17 14 1 0.04 -0.17 0.00 -0.21 0.00 0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1260 1045.0904 1076.0700 Red. masses -- 2.1964 1.7770 2.4791 Frc consts -- 1.3839 1.1435 1.6913 IR Inten -- 1.4540 13.8564 1.8396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.05 0.02 0.01 0.12 0.18 -0.04 2 6 0.01 0.00 -0.05 0.05 0.02 0.01 0.12 -0.18 0.04 3 6 0.02 -0.03 0.13 0.06 -0.11 0.01 0.00 -0.11 0.02 4 6 0.02 0.03 -0.13 -0.06 -0.11 0.01 0.00 0.11 -0.02 5 1 0.05 -0.11 -0.08 -0.22 0.35 -0.02 0.08 0.23 -0.01 6 1 0.05 0.11 0.08 0.22 0.35 -0.02 0.08 -0.23 0.01 7 1 0.21 -0.08 -0.34 0.10 -0.08 0.03 -0.56 -0.10 -0.08 8 1 0.21 0.08 0.34 -0.10 -0.08 0.03 -0.56 0.10 0.08 9 6 -0.04 0.06 0.16 0.13 0.03 -0.01 -0.06 -0.04 0.01 10 1 0.22 0.14 -0.16 0.34 0.37 -0.05 -0.09 -0.08 0.01 11 1 -0.40 0.09 0.01 0.10 0.08 -0.01 -0.15 -0.05 -0.02 12 6 -0.04 -0.06 -0.16 -0.13 0.03 -0.01 -0.06 0.04 -0.01 13 1 0.22 -0.14 0.16 -0.34 0.37 -0.05 -0.09 0.08 -0.01 14 1 -0.40 -0.09 -0.01 -0.10 0.08 -0.01 -0.15 0.05 0.02 16 17 18 A A A Frequencies -- 1132.1547 1147.0302 1174.0644 Red. masses -- 1.1552 1.1383 1.2085 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2711 2.0196 0.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 3 6 0.00 -0.02 0.06 -0.01 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 -0.02 0.06 -0.01 0.00 0.02 -0.04 -0.01 0.00 5 1 -0.05 0.08 -0.02 -0.05 0.13 -0.01 -0.28 0.58 -0.03 6 1 0.05 0.08 -0.02 -0.05 -0.13 0.01 -0.28 -0.57 0.03 7 1 0.04 -0.03 -0.11 0.09 0.00 0.01 0.09 -0.01 0.00 8 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 0.09 0.01 0.00 9 6 0.02 0.00 -0.05 0.00 0.04 0.06 0.04 0.07 0.00 10 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 0.14 0.22 -0.01 11 1 0.34 0.48 -0.01 0.11 0.45 0.03 0.05 -0.03 0.01 12 6 -0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 -0.07 0.00 13 1 0.21 -0.29 0.02 -0.24 0.44 0.04 0.14 -0.22 0.01 14 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 0.05 0.03 -0.01 19 20 21 A A A Frequencies -- 1202.5749 1210.6553 1262.3983 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9060 1.0474 IR Inten -- 1.1084 3.4200 16.8701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 5 1 -0.16 0.33 -0.03 0.06 -0.14 0.01 0.01 -0.02 0.00 6 1 0.16 0.33 -0.03 0.06 0.14 -0.01 -0.01 -0.02 0.00 7 1 -0.57 0.01 -0.05 -0.32 0.03 -0.02 0.04 -0.01 0.00 8 1 0.57 0.01 -0.05 -0.32 -0.02 0.02 -0.04 -0.01 0.00 9 6 0.00 -0.01 0.01 0.00 0.03 0.02 -0.06 0.03 0.02 10 1 -0.05 -0.14 -0.04 0.21 0.30 -0.02 0.20 -0.10 -0.43 11 1 -0.03 -0.10 0.01 0.28 0.39 0.05 0.43 -0.21 0.16 12 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 0.06 0.03 0.02 13 1 0.05 -0.14 -0.04 0.21 -0.30 0.02 -0.20 -0.10 -0.43 14 1 0.03 -0.10 0.01 0.28 -0.39 -0.05 -0.43 -0.21 0.16 22 23 24 A A A Frequencies -- 1266.2898 1301.7078 1311.5451 Red. masses -- 1.1002 2.5192 1.2959 Frc consts -- 1.0394 2.5150 1.3134 IR Inten -- 35.8959 11.1299 0.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.01 3 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 -0.01 4 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 -0.01 5 1 -0.02 0.03 0.00 0.12 -0.24 0.03 -0.20 0.41 -0.03 6 1 -0.02 -0.03 0.00 0.12 0.24 -0.03 0.21 0.41 -0.03 7 1 0.00 0.00 0.00 -0.41 0.06 -0.06 0.40 0.00 0.05 8 1 0.00 0.00 0.00 -0.41 -0.06 0.06 -0.40 0.00 0.05 9 6 0.05 -0.03 -0.02 0.10 0.23 0.00 0.01 0.04 0.01 10 1 -0.16 0.19 0.44 -0.19 -0.17 0.08 -0.14 -0.21 -0.01 11 1 -0.36 0.30 -0.14 -0.21 -0.27 -0.03 -0.11 -0.18 -0.01 12 6 0.05 0.03 0.02 0.10 -0.23 0.00 -0.01 0.04 0.01 13 1 -0.16 -0.19 -0.44 -0.19 0.17 -0.08 0.14 -0.21 -0.01 14 1 -0.36 -0.30 0.14 -0.21 0.27 0.03 0.11 -0.18 -0.01 25 26 27 A A A Frequencies -- 1353.4506 1376.3463 1755.2823 Red. masses -- 1.9346 2.4284 9.2174 Frc consts -- 2.0880 2.7103 16.7322 IR Inten -- 16.8114 1.5719 4.8030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 4 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 5 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 6 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.23 -0.04 -0.02 7 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 8 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 9 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 10 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 11 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 12 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 13 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 14 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 28 29 30 A A A Frequencies -- 1776.8012 2657.4111 2675.8713 Red. masses -- 9.0374 1.0776 1.0881 Frc consts -- 16.8101 4.4834 4.5903 IR Inten -- 3.3383 1.7920 78.8597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.39 -0.18 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 -0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 -0.05 0.00 0.00 -0.02 0.01 -0.05 0.02 -0.01 0.06 10 1 -0.08 -0.09 0.07 0.32 -0.21 0.20 -0.36 0.23 -0.22 11 1 -0.05 -0.05 -0.03 -0.15 0.06 0.53 0.15 -0.07 -0.49 12 6 0.05 0.00 0.00 -0.02 -0.01 0.05 -0.02 -0.01 0.06 13 1 0.08 -0.09 0.07 0.33 0.21 -0.20 0.35 0.23 -0.22 14 1 0.05 -0.05 -0.03 -0.16 -0.07 -0.53 -0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0652 2738.0597 2748.4357 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6436 4.6193 4.7586 IR Inten -- 16.6657 55.0326 79.7401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 5 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.05 6 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 0.06 7 1 0.00 -0.06 0.01 0.00 -0.07 0.01 0.02 0.57 -0.06 8 1 0.00 -0.06 0.00 0.00 0.08 -0.01 -0.02 0.56 -0.06 9 6 0.03 -0.03 -0.01 -0.04 0.02 0.01 0.00 0.00 0.00 10 1 -0.36 0.23 -0.26 0.40 -0.26 0.29 -0.04 0.02 -0.03 11 1 -0.11 0.04 0.45 0.10 -0.04 -0.43 0.00 0.00 0.01 12 6 -0.03 -0.03 -0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 13 1 0.38 0.24 -0.28 0.39 0.25 -0.28 0.04 0.02 -0.03 14 1 0.11 0.05 0.47 0.09 0.04 0.41 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2752.0042 2759.9997 2769.2020 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7694 4.8205 4.8857 IR Inten -- 70.0650 93.2781 68.0465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 3 6 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 1 0.31 0.15 -0.05 0.51 0.25 -0.08 0.55 0.27 -0.08 6 1 0.31 -0.15 0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 7 1 0.03 0.60 -0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 8 1 0.02 -0.61 0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.02 0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 0.02 -0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 14 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03184 360.31034 681.98305 X 1.00000 -0.00076 0.00000 Y 0.00076 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24039 0.12700 Rotational constants (GHZ): 5.08332 5.00885 2.64631 Zero-point vibrational energy 300518.4 (Joules/Mol) 71.82562 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.97 385.92 629.85 710.66 792.10 (Kelvin) 1023.85 1143.70 1186.46 1291.31 1365.90 1370.77 1406.66 1487.87 1503.65 1548.22 1628.92 1650.32 1689.21 1730.23 1741.86 1816.31 1821.91 1872.86 1887.02 1947.31 1980.25 2525.46 2556.42 3823.42 3849.98 3938.02 3939.45 3954.38 3959.52 3971.02 3984.26 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085829 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151831 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.732 1.608 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332335D-39 -39.478424 -90.902432 Total V=0 0.147930D+14 13.170057 30.325177 Vib (Bot) 0.111627D-51 -51.952229 -119.624429 Vib (Bot) 1 0.169977D+01 0.230390 0.530493 Vib (Bot) 2 0.721161D+00 -0.141968 -0.326893 Vib (Bot) 3 0.395592D+00 -0.402752 -0.927372 Vib (Bot) 4 0.334530D+00 -0.475564 -1.095027 Vib (Bot) 5 0.284906D+00 -0.545299 -1.255597 Vib (V=0) 0.496881D+01 0.696252 1.603180 Vib (V=0) 1 0.227178D+01 0.356367 0.820566 Vib (V=0) 2 0.137754D+01 0.139104 0.320298 Vib (V=0) 3 0.113757D+01 0.055977 0.128893 Vib (V=0) 4 0.110159D+01 0.042020 0.096755 Vib (V=0) 5 0.107547D+01 0.031600 0.072762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024205 11.568660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009329 -0.000006260 0.000007475 2 6 0.000008291 -0.000017124 0.000003313 3 6 -0.000007616 -0.000008913 0.000006253 4 6 0.000005299 0.000027679 0.000003891 5 1 -0.000001872 -0.000004016 -0.000003641 6 1 -0.000001409 0.000003527 -0.000003700 7 1 0.000002084 0.000003790 -0.000000986 8 1 -0.000006105 -0.000001596 -0.000003947 9 6 -0.000033835 -0.000008398 -0.000005129 10 1 0.000007242 -0.000003425 0.000000976 11 1 0.000001266 0.000000922 0.000006987 12 6 0.000030488 0.000036987 -0.000017824 13 1 -0.000006918 -0.000013319 0.000003110 14 1 -0.000006245 -0.000009854 0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036987 RMS 0.000011984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019678 RMS 0.000005075 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 --- 0.00097 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07338 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24754 0.25234 0.25329 Eigenvalues --- 0.25399 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34114 0.37319 0.39321 0.42066 0.67515 Eigenvalues --- 0.72979 Angle between quadratic step and forces= 71.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012519 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76789 0.00000 0.00000 0.00001 0.00001 2.76790 R2 2.53651 0.00002 0.00000 0.00003 0.00003 2.53654 R3 2.05446 0.00000 0.00000 0.00002 0.00002 2.05447 R4 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R5 2.05450 0.00000 0.00000 -0.00003 -0.00003 2.05447 R6 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R7 2.83796 0.00001 0.00000 0.00005 0.00005 2.83801 R8 2.05386 0.00001 0.00000 0.00003 0.00003 2.05388 R9 2.83806 -0.00001 0.00000 -0.00005 -0.00005 2.83801 R10 2.09252 -0.00001 0.00000 -0.00003 -0.00003 2.09249 R11 2.10146 0.00001 0.00000 0.00002 0.00002 2.10148 R12 2.91124 0.00002 0.00000 0.00009 0.00009 2.91133 R13 2.09256 -0.00001 0.00000 -0.00007 -0.00007 2.09249 R14 2.10152 -0.00001 0.00000 -0.00004 -0.00004 2.10148 A1 2.10498 0.00000 0.00000 0.00002 0.00002 2.10500 A2 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 A3 2.13634 0.00000 0.00000 -0.00002 -0.00002 2.13631 A4 2.10506 -0.00001 0.00000 -0.00006 -0.00006 2.10500 A5 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 A6 2.13628 0.00000 0.00000 0.00003 0.00003 2.13631 A7 2.13622 0.00000 0.00000 0.00003 0.00003 2.13625 A8 2.12764 0.00001 0.00000 0.00003 0.00003 2.12768 A9 2.01888 -0.00001 0.00000 -0.00006 -0.00006 2.01882 A10 2.13629 0.00000 0.00000 -0.00004 -0.00004 2.13625 A11 2.12766 0.00000 0.00000 0.00001 0.00001 2.12768 A12 2.01879 0.00000 0.00000 0.00003 0.00003 2.01882 A13 1.92571 0.00000 0.00000 0.00006 0.00006 1.92577 A14 1.88451 0.00000 0.00000 0.00003 0.00003 1.88455 A15 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A16 1.84827 0.00000 0.00000 0.00006 0.00006 1.84832 A17 1.90970 0.00000 0.00000 -0.00006 -0.00006 1.90965 A18 1.91227 0.00000 0.00000 -0.00003 -0.00003 1.91224 A19 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A20 1.92579 0.00000 0.00000 -0.00002 -0.00002 1.92577 A21 1.88458 0.00000 0.00000 -0.00004 -0.00004 1.88455 A22 1.90967 0.00000 0.00000 -0.00002 -0.00002 1.90965 A23 1.91228 0.00000 0.00000 -0.00005 -0.00005 1.91224 A24 1.84811 0.00001 0.00000 0.00021 0.00021 1.84832 D1 -0.18593 0.00000 0.00000 -0.00003 -0.00003 -0.18596 D2 2.95318 0.00000 0.00000 0.00000 0.00000 2.95318 D3 2.95331 0.00000 0.00000 -0.00013 -0.00013 2.95318 D4 -0.19077 0.00000 0.00000 -0.00009 -0.00009 -0.19086 D5 -3.13550 0.00000 0.00000 -0.00009 -0.00009 -3.13560 D6 -0.02729 0.00000 0.00000 -0.00003 -0.00003 -0.02732 D7 0.00857 0.00000 0.00000 0.00001 0.00001 0.00858 D8 3.11678 0.00000 0.00000 0.00007 0.00007 3.11686 D9 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13560 D10 -0.02724 0.00000 0.00000 -0.00008 -0.00008 -0.02732 D11 0.00862 0.00000 0.00000 -0.00004 -0.00004 0.00858 D12 3.11697 0.00000 0.00000 -0.00011 -0.00011 3.11686 D13 0.40849 0.00000 0.00000 0.00021 0.00021 0.40870 D14 2.55735 0.00000 0.00000 0.00011 0.00011 2.55746 D15 -1.71358 0.00000 0.00000 0.00034 0.00034 -1.71324 D16 -2.76424 0.00000 0.00000 0.00014 0.00014 -2.76410 D17 -0.61539 0.00000 0.00000 0.00005 0.00005 -0.61534 D18 1.39687 0.00000 0.00000 0.00027 0.00027 1.39714 D19 2.55736 0.00000 0.00000 0.00010 0.00010 2.55746 D20 -1.71347 0.00000 0.00000 0.00022 0.00022 -1.71324 D21 0.40853 0.00000 0.00000 0.00017 0.00017 0.40870 D22 -0.61550 0.00000 0.00000 0.00016 0.00016 -0.61534 D23 1.39686 0.00000 0.00000 0.00028 0.00028 1.39714 D24 -2.76433 0.00000 0.00000 0.00023 0.00023 -2.76410 D25 -0.56959 0.00000 0.00000 -0.00023 -0.00023 -0.56983 D26 -2.72730 0.00000 0.00000 -0.00014 -0.00014 -2.72744 D27 1.53689 0.00000 0.00000 -0.00036 -0.00036 1.53653 D28 -2.72721 0.00000 0.00000 -0.00023 -0.00023 -2.72744 D29 1.39827 0.00000 0.00000 -0.00014 -0.00014 1.39814 D30 -0.62072 0.00000 0.00000 -0.00036 -0.00036 -0.62108 D31 1.53679 0.00000 0.00000 -0.00025 -0.00025 1.53653 D32 -0.62092 0.00000 0.00000 -0.00016 -0.00016 -0.62108 D33 -2.63991 0.00000 0.00000 -0.00038 -0.00038 -2.64029 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-7.667492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1073 -DE/DX = 0.0 ! ! R11 R(9,11) 1.112 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6063 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9905 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.403 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6109 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9888 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.4001 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.3965 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.905 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6733 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.4004 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9062 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6681 -DE/DX = 0.0 ! ! A13 A(4,9,10) 110.3348 -DE/DX = 0.0 ! ! A14 A(4,9,11) 107.9747 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3695 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8979 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.418 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5649 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3704 -DE/DX = 0.0 ! ! A20 A(3,12,13) 110.3396 -DE/DX = 0.0 ! ! A21 A(3,12,14) 107.9786 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.4159 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.5658 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.889 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -10.6528 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 169.2048 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 169.2123 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -10.9301 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.6512 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -1.5637 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.4912 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 178.5786 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) -179.6563 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -1.561 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.494 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) 178.5894 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) 23.4048 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 146.5252 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -98.1809 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) -158.3795 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -35.2592 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 80.0348 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 146.5259 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -98.1744 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 23.4069 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -35.2657 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 80.0341 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -158.3846 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) -32.6353 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -156.2627 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 88.0575 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -156.2575 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 80.1151 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -35.5647 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 88.0513 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -35.5761 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -151.2559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C6H8|CH3114|08-Mar-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cyclo hexadieneoptfreqminpm61||0,1|C,-0.852289082,0.2753446852,-0.0696056912 |C,0.5868767594,0.3057223187,0.201022354|C,1.2722499415,1.4574113365,0 .1262635287|C,-1.549836003,1.4161107515,-0.1868965635|H,-1.3148122976, -0.7033417383,-0.1705396602|H,1.0596452994,-0.6375643821,0.4631133415| H,2.3410569295,1.5123430026,0.3157592267|H,-2.6190005485,1.4275403751, -0.3818546326|C,-0.9056187585,2.7617453908,-0.0143524524|H,-1.38336110 84,3.5054475651,-0.6812969936|H,-1.1076437175,3.108489586,1.0227573625 |C,0.6140089807,2.7486574458,-0.2671291747|H,1.083234276,3.5980282665, 0.2663337632|H,0.8133035891,2.9202792666,-1.3476558283||Version=EM64W- 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 11:22:20 2017.