Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11656. 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 28-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\r eactant_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52163 1.48956 0.13804 C -0.19661 1.5388 -0.29599 C 0.45177 2.76746 -0.41939 C -0.22527 3.94771 -0.10982 C -1.55012 3.89844 0.32364 C -2.19825 2.66926 0.44797 H -2.0325 0.52074 0.23569 H 0.33679 0.60852 -0.53951 H -2.08398 4.82844 0.56768 H -3.24262 2.63064 0.78989 C 0.49092 5.3042 -0.24626 C 1.91462 2.82186 -0.89762 H 2.71244 2.74127 -0.18918 H 2.1332 2.94024 -1.93835 H 1.56007 5.34666 -0.25053 H -0.08062 6.20422 -0.33679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,15) 1.07 estimate D2E/DX2 ! ! R14 R(11,16) 1.07 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,12) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,15) 120.0 estimate D2E/DX2 ! ! A20 A(4,11,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A22 A(3,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(3,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,12) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,12,13) -87.8302 estimate D2E/DX2 ! ! D18 D(2,3,12,14) 92.1698 estimate D2E/DX2 ! ! D19 D(4,3,12,13) 92.1885 estimate D2E/DX2 ! ! D20 D(4,3,12,14) -87.8115 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D25 D(3,4,11,15) -20.6432 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 159.3568 estimate D2E/DX2 ! ! D27 D(5,4,11,15) 159.3262 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -20.6738 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521628 1.489562 0.138040 2 6 0 -0.196612 1.538802 -0.295988 3 6 0 0.451773 2.767456 -0.419386 4 6 0 -0.225272 3.947709 -0.109823 5 6 0 -1.550119 3.898437 0.323642 6 6 0 -2.198246 2.669257 0.447968 7 1 0 -2.032501 0.520740 0.235688 8 1 0 0.336787 0.608521 -0.539513 9 1 0 -2.083984 4.828440 0.567683 10 1 0 -3.242624 2.630643 0.789893 11 6 0 0.490920 5.304195 -0.246261 12 6 0 1.914623 2.821857 -0.897624 13 1 0 2.712441 2.741270 -0.189181 14 1 0 2.133200 2.940244 -1.938349 15 1 0 1.560068 5.346659 -0.250533 16 1 0 -0.080615 6.204224 -0.336789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 C 3.828241 2.542737 1.540000 2.543093 3.828178 13 H 4.427322 3.149591 2.272510 3.176783 4.446508 14 H 4.446755 3.176383 2.272510 3.149744 4.427366 15 H 4.952276 4.193777 2.812315 2.272510 3.478546 16 H 4.952779 4.667043 3.478741 2.272510 2.812875 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 C 4.330080 4.707369 2.741654 4.707691 5.429684 13 H 4.952372 5.256019 3.211710 5.285340 6.036027 14 H 4.952713 5.285215 3.258953 5.256436 6.036443 15 H 4.667045 6.035931 4.902029 3.770563 5.614720 16 H 4.194782 6.036521 5.614911 2.593133 4.902876 11 12 13 14 15 11 C 0.000000 12 C 2.934826 0.000000 13 H 3.392197 1.070000 0.000000 14 H 3.338939 1.070000 1.853294 0.000000 15 H 1.070000 2.630411 2.849523 2.994669 0.000000 16 H 1.070000 3.966852 4.451405 4.256706 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879432 -0.726261 0.000687 2 6 0 0.660619 -1.405168 0.007871 3 6 0 -0.536489 -0.689523 0.005397 4 6 0 -0.515123 0.705715 -0.003066 5 6 0 0.703437 1.384394 -0.009769 6 6 0 1.900819 0.668375 -0.008289 7 1 0 2.823135 -1.290676 0.002188 8 1 0 0.644095 -2.504681 0.014169 9 1 0 0.720609 2.484001 -0.016431 10 1 0 2.861346 1.203621 -0.013772 11 6 0 -1.837114 1.495609 -0.005712 12 6 0 -1.881891 -1.438819 0.012438 13 1 0 -2.333802 -1.735631 -0.910914 14 1 0 -2.364772 -1.662622 0.940683 15 1 0 -2.741680 1.023671 -0.328101 16 1 0 -1.851074 2.516370 0.314837 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3111851 2.2182083 1.3420337 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 185.5946783339 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.211380473479 A.U. after 20 cycles NFock= 19 Conv=0.47D-08 -V/T= 1.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09727 -0.97472 -0.96141 -0.85675 -0.83879 Alpha occ. eigenvalues -- -0.76581 -0.72597 -0.62170 -0.57734 -0.56231 Alpha occ. eigenvalues -- -0.54393 -0.51786 -0.50954 -0.50638 -0.47482 Alpha occ. eigenvalues -- -0.44198 -0.43711 -0.36995 -0.35294 -0.26017 Alpha virt. eigenvalues -- -0.07403 0.01638 0.02422 0.09868 0.13729 Alpha virt. eigenvalues -- 0.14921 0.17252 0.17779 0.18320 0.18733 Alpha virt. eigenvalues -- 0.19141 0.20637 0.21407 0.22234 0.22464 Alpha virt. eigenvalues -- 0.22604 0.23013 0.23147 0.23223 0.23694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.180925 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957886 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.988877 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.163561 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152060 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852837 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846656 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851649 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281976 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.347187 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.847623 0.000000 0.000000 0.000000 14 H 0.000000 0.847088 0.000000 0.000000 15 H 0.000000 0.000000 0.849634 0.000000 16 H 0.000000 0.000000 0.000000 0.856958 Mulliken charges: 1 1 C -0.132163 2 C -0.180925 3 C 0.042114 4 C 0.011123 5 C -0.163561 6 C -0.152060 7 H 0.147163 8 H 0.157080 9 H 0.153344 10 H 0.148351 11 C -0.281976 12 C -0.347187 13 H 0.152377 14 H 0.152912 15 H 0.150366 16 H 0.143042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015000 2 C -0.023845 3 C 0.042114 4 C 0.011123 5 C -0.010217 6 C -0.003710 11 C 0.011432 12 C -0.041897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0891 Y= 0.2358 Z= 0.0713 Tot= 0.2620 N-N= 1.855946783339D+02 E-N=-3.213509449349D+02 KE=-2.462219216551D+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 0.016245411 -0.020805198 -0.006639801 2 6 -0.009395085 -0.023517295 0.015101150 3 6 0.088658795 -0.003647710 -0.025463113 4 6 0.059697220 0.110892004 -0.023200818 5 6 -0.037131478 -0.007041931 0.009057958 6 6 -0.008548446 0.028782130 0.005674264 7 1 0.002113923 0.004753966 -0.002053849 8 1 -0.002226533 0.004687408 0.000970353 9 1 0.002286728 -0.004289847 -0.002168950 10 1 0.005261604 0.000293905 -0.001488160 11 6 -0.038625656 -0.094503036 0.005976570 12 6 -0.069241307 0.012855111 0.020351770 13 1 -0.004459973 -0.014421928 -0.003427649 14 1 -0.002655742 0.011215128 0.005562923 15 1 -0.003287480 -0.001578167 -0.001150211 16 1 0.001308021 -0.003674539 0.002897561 ------------------------------------------------------------------- Cartesian Forces: Max 0.110892004 RMS 0.030743170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107436458 RMS 0.017288485 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01539 Eigenvalues --- 0.01590 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02156 0.02157 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22493 0.24487 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.33709 0.33720 Eigenvalues --- 0.33725 0.33726 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42224 0.42380 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-6.65052632D-02 EMin= 2.36824118D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.07351676 RMS(Int)= 0.00403553 Iteration 2 RMS(Cart)= 0.00591175 RMS(Int)= 0.00005780 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00005677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00642 0.00000 -0.00936 -0.00934 2.62713 R2 2.63584 0.02558 0.00000 0.03509 0.03511 2.67096 R3 2.07796 -0.00535 0.00000 -0.00981 -0.00981 2.06815 R4 2.63562 0.01583 0.00000 0.02215 0.02214 2.65776 R5 2.07805 -0.00526 0.00000 -0.00964 -0.00964 2.06841 R6 2.63697 0.00711 0.00000 0.01045 0.01042 2.64740 R7 2.91018 -0.07917 0.00000 -0.16657 -0.16657 2.74361 R8 2.63584 0.02588 0.00000 0.03644 0.03643 2.67227 R9 2.91018 -0.10744 0.00000 -0.22603 -0.22603 2.68414 R10 2.63643 -0.01130 0.00000 -0.01586 -0.01585 2.62058 R11 2.07825 -0.00522 0.00000 -0.00957 -0.00957 2.06868 R12 2.07795 -0.00547 0.00000 -0.01002 -0.01002 2.06793 R13 2.02201 -0.00334 0.00000 -0.00564 -0.00564 2.01637 R14 2.02201 -0.00403 0.00000 -0.00680 -0.00680 2.01520 R15 2.02201 -0.00451 0.00000 -0.00760 -0.00760 2.01440 R16 2.02201 -0.00471 0.00000 -0.00795 -0.00795 2.01406 A1 2.09437 0.00399 0.00000 0.00866 0.00870 2.10307 A2 2.09435 -0.00216 0.00000 -0.00487 -0.00490 2.08945 A3 2.09447 -0.00183 0.00000 -0.00379 -0.00382 2.09065 A4 2.09455 -0.00448 0.00000 -0.01197 -0.01198 2.08256 A5 2.09406 0.00269 0.00000 0.00747 0.00745 2.10151 A6 2.09458 0.00179 0.00000 0.00451 0.00449 2.09907 A7 2.09429 0.00193 0.00000 0.00576 0.00571 2.10000 A8 2.09462 0.01539 0.00000 0.03536 0.03536 2.12998 A9 2.09427 -0.01732 0.00000 -0.04112 -0.04111 2.05316 A10 2.09429 0.00034 0.00000 0.00254 0.00251 2.09680 A11 2.09407 -0.01583 0.00000 -0.03789 -0.03787 2.05620 A12 2.09483 0.01549 0.00000 0.03534 0.03536 2.13019 A13 2.09448 -0.00499 0.00000 -0.01219 -0.01219 2.08229 A14 2.09459 0.00239 0.00000 0.00577 0.00576 2.10036 A15 2.09411 0.00260 0.00000 0.00643 0.00642 2.10054 A16 2.09440 0.00321 0.00000 0.00720 0.00724 2.10164 A17 2.09453 -0.00148 0.00000 -0.00320 -0.00323 2.09131 A18 2.09426 -0.00173 0.00000 -0.00400 -0.00402 2.09023 A19 2.09440 -0.00111 0.00000 -0.00362 -0.00364 2.09076 A20 2.09440 -0.00046 0.00000 -0.00150 -0.00152 2.09288 A21 2.09440 0.00157 0.00000 0.00512 0.00510 2.09949 A22 2.09440 -0.00106 0.00000 -0.00345 -0.00356 2.09083 A23 2.09440 -0.00122 0.00000 -0.00399 -0.00410 2.09030 A24 2.09440 0.00228 0.00000 0.00744 0.00732 2.10172 D1 0.00056 -0.00052 0.00000 -0.00427 -0.00422 -0.00365 D2 3.14078 0.00072 0.00000 0.00615 0.00624 -3.13617 D3 -3.14112 -0.00130 0.00000 -0.01085 -0.01083 3.13124 D4 -0.00091 -0.00005 0.00000 -0.00043 -0.00037 -0.00128 D5 0.00026 0.00013 0.00000 0.00115 0.00115 0.00141 D6 3.14140 -0.00014 0.00000 -0.00117 -0.00117 3.14023 D7 -3.14124 0.00091 0.00000 0.00773 0.00777 -3.13347 D8 -0.00010 0.00064 0.00000 0.00541 0.00544 0.00535 D9 -0.00099 0.00092 0.00000 0.00739 0.00736 0.00637 D10 3.14093 0.00207 0.00000 0.01770 0.01791 -3.12435 D11 -3.14120 -0.00033 0.00000 -0.00304 -0.00308 3.13890 D12 0.00072 0.00082 0.00000 0.00728 0.00746 0.00818 D13 0.00060 -0.00092 0.00000 -0.00738 -0.00742 -0.00683 D14 -3.14153 -0.00111 0.00000 -0.00916 -0.00919 3.13247 D15 -3.14132 -0.00206 0.00000 -0.01767 -0.01750 3.12436 D16 -0.00026 -0.00225 0.00000 -0.01945 -0.01926 -0.01953 D17 -1.53293 0.01231 0.00000 0.13328 0.13330 -1.39963 D18 1.60867 0.00974 0.00000 0.10558 0.10560 1.71427 D19 1.60899 0.01346 0.00000 0.14358 0.14356 1.75256 D20 -1.53260 0.01088 0.00000 0.11588 0.11586 -1.41673 D21 0.00023 0.00053 0.00000 0.00426 0.00428 0.00451 D22 -3.14158 0.00068 0.00000 0.00563 0.00563 -3.13596 D23 -3.14083 0.00073 0.00000 0.00606 0.00614 -3.13469 D24 0.00054 0.00089 0.00000 0.00743 0.00749 0.00803 D25 -0.36029 0.00124 0.00000 0.01315 0.01315 -0.34714 D26 2.78130 0.00230 0.00000 0.02455 0.02456 2.80586 D27 2.78077 0.00104 0.00000 0.01136 0.01135 2.79211 D28 -0.36083 0.00210 0.00000 0.02276 0.02276 -0.33807 D29 -0.00066 -0.00013 0.00000 -0.00114 -0.00114 -0.00180 D30 3.14138 0.00014 0.00000 0.00118 0.00118 -3.14062 D31 3.14116 -0.00029 0.00000 -0.00251 -0.00249 3.13867 D32 0.00001 -0.00002 0.00000 -0.00020 -0.00017 -0.00015 Item Value Threshold Converged? Maximum Force 0.107436 0.000450 NO RMS Force 0.017288 0.000300 NO Maximum Displacement 0.342905 0.001800 NO RMS Displacement 0.075259 0.001200 NO Predicted change in Energy=-3.617069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492405 1.498110 0.142974 2 6 0 -0.169145 1.537193 -0.281474 3 6 0 0.474654 2.780383 -0.415797 4 6 0 -0.208494 3.966524 -0.117438 5 6 0 -1.554587 3.921425 0.313476 6 6 0 -2.185487 2.693168 0.441639 7 1 0 -2.002675 0.534840 0.240380 8 1 0 0.364628 0.611152 -0.517233 9 1 0 -2.093214 4.846528 0.542446 10 1 0 -3.227297 2.649647 0.773647 11 6 0 0.496388 5.191294 -0.260902 12 6 0 1.847715 2.891103 -0.874409 13 1 0 2.649249 2.716354 -0.193739 14 1 0 2.047508 3.121701 -1.895598 15 1 0 1.563357 5.190853 -0.271090 16 1 0 -0.041987 6.107742 -0.347413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390216 0.000000 3 C 2.413663 1.406428 0.000000 4 C 2.794514 2.435180 1.400943 0.000000 5 C 2.430101 2.820988 2.439598 1.414103 0.000000 6 C 1.413410 2.434093 2.796276 2.417127 1.386750 7 H 1.094419 2.153805 3.407373 3.888904 3.416882 8 H 2.161281 1.094553 2.174386 3.427364 3.915529 9 H 3.425267 3.915685 3.432366 2.182206 1.094698 10 H 2.175692 3.420983 3.890541 3.411945 2.151077 11 C 4.214027 3.714271 2.415980 1.420388 2.479713 12 C 3.759241 2.500473 1.451854 2.440806 3.748105 13 H 4.330219 3.056380 2.186841 3.120168 4.402466 14 H 4.395771 3.166956 2.186361 2.994182 4.300541 15 H 4.810975 4.043625 2.648883 2.159177 3.416832 16 H 4.857252 4.572793 3.367924 2.159960 2.739474 6 7 8 9 10 6 C 0.000000 7 H 2.175387 0.000000 8 H 3.428894 2.486750 0.000000 9 H 2.157692 4.323205 5.010221 0.000000 10 H 1.094299 2.501296 4.327095 2.483120 0.000000 11 C 3.731843 5.308405 4.589201 2.733180 4.625591 12 C 4.247102 4.649756 2.743227 4.621914 5.341361 13 H 4.876363 5.156342 3.123462 5.250769 5.956012 14 H 4.854335 5.259110 3.321871 5.105357 5.930537 15 H 4.560729 5.886990 4.740379 3.761770 5.522641 16 H 4.108103 5.936922 5.514224 2.567108 4.833363 11 12 13 14 15 11 C 0.000000 12 C 2.737399 0.000000 13 H 3.280953 1.065977 0.000000 14 H 3.059644 1.065795 1.850060 0.000000 15 H 1.067017 2.394516 2.703386 2.674849 0.000000 16 H 1.066400 3.767687 4.332191 3.959710 1.850307 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846933 -0.758423 0.001051 2 6 0 0.627867 -1.426687 0.001998 3 6 0 -0.565535 -0.682487 0.002203 4 6 0 -0.525791 0.717866 -0.006243 5 6 0 0.716801 1.392886 -0.006691 6 6 0 1.890499 0.654306 -0.004151 7 1 0 2.779531 -1.331068 0.010730 8 1 0 0.595813 -2.520733 0.011147 9 1 0 0.751745 2.487025 -0.007955 10 1 0 2.856194 1.169012 -0.003554 11 6 0 -1.762784 1.415889 -0.017060 12 6 0 -1.870190 -1.319089 0.024393 13 1 0 -2.285834 -1.706746 -0.877421 14 1 0 -2.394873 -1.418352 0.946767 15 1 0 -2.650768 0.916127 -0.333680 16 1 0 -1.798603 2.439170 0.280967 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4628603 2.2837003 1.3903996 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3757102279 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.002627 0.000699 0.007119 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.172384193923 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0070 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 0.023018472 -0.016624949 -0.008647836 2 6 -0.021989376 -0.023662073 0.023803082 3 6 0.062462668 -0.014151816 -0.016889219 4 6 0.023879577 0.072136256 -0.019984410 5 6 -0.038339594 -0.018412999 0.007122328 6 6 -0.002724604 0.030755731 0.003809902 7 1 -0.000008157 0.003227656 -0.001641012 8 1 -0.000857462 0.003373924 0.000517170 9 1 0.002318520 -0.002352196 -0.001896082 10 1 0.002942748 -0.001145497 -0.000593740 11 6 -0.023514788 -0.043321390 0.006357885 12 6 -0.038804006 0.000642343 0.010324357 13 1 0.002634475 -0.018320308 -0.005514289 14 1 0.002660330 0.016925240 0.003218134 15 1 0.004016011 0.005498550 -0.003190925 16 1 0.002305187 0.005431528 0.003204655 ------------------------------------------------------------------- Cartesian Forces: Max 0.072136256 RMS 0.020811974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037106379 RMS 0.010121225 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-3.62D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1826D+00 Trust test= 1.08D+00 RLast= 3.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00237 0.00240 0.01536 Eigenvalues --- 0.01596 0.02142 0.02154 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.02157 0.15445 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.21424 0.22000 0.23251 0.24560 Eigenvalues --- 0.25012 0.26780 0.29015 0.33708 0.33714 Eigenvalues --- 0.33723 0.33726 0.37226 0.37230 0.37230 Eigenvalues --- 0.37449 0.42314 0.44487 0.46044 0.46441 Eigenvalues --- 0.46473 0.60775 RFO step: Lambda=-2.56314511D-02 EMin= 1.93344640D-03 Quartic linear search produced a step of 0.59732. Iteration 1 RMS(Cart)= 0.06867410 RMS(Int)= 0.04424369 Iteration 2 RMS(Cart)= 0.05381683 RMS(Int)= 0.00456938 Iteration 3 RMS(Cart)= 0.00473256 RMS(Int)= 0.00015398 Iteration 4 RMS(Cart)= 0.00002742 RMS(Int)= 0.00015180 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62713 -0.01524 -0.00558 -0.04264 -0.04831 2.57882 R2 2.67096 0.01880 0.02097 0.03693 0.05775 2.72871 R3 2.06815 -0.00298 -0.00586 -0.00743 -0.01329 2.05486 R4 2.65776 0.02148 0.01322 0.05563 0.06891 2.72668 R5 2.06841 -0.00338 -0.00576 -0.00903 -0.01479 2.05361 R6 2.64740 0.03544 0.00623 0.10180 0.10818 2.75558 R7 2.74361 -0.03428 -0.09950 -0.07743 -0.17693 2.56668 R8 2.67227 0.02700 0.02176 0.06689 0.08874 2.76101 R9 2.68414 -0.03711 -0.13501 -0.06296 -0.19798 2.48617 R10 2.62058 -0.01640 -0.00947 -0.04342 -0.05295 2.56763 R11 2.06868 -0.00353 -0.00572 -0.00961 -0.01532 2.05336 R12 2.06793 -0.00294 -0.00599 -0.00716 -0.01315 2.05478 R13 2.01637 0.00404 -0.00337 0.01628 0.01291 2.02928 R14 2.01520 0.00324 -0.00406 0.01393 0.00987 2.02507 R15 2.01440 0.00146 -0.00454 0.00802 0.00348 2.01788 R16 2.01406 0.00108 -0.00475 0.00680 0.00205 2.01612 A1 2.10307 0.00525 0.00519 0.00946 0.01442 2.11748 A2 2.08945 -0.00155 -0.00293 0.00365 0.00081 2.09026 A3 2.09065 -0.00370 -0.00228 -0.01314 -0.01533 2.07532 A4 2.08256 0.00163 -0.00716 0.01391 0.00664 2.08921 A5 2.10151 0.00018 0.00445 -0.00057 0.00380 2.10531 A6 2.09907 -0.00182 0.00268 -0.01347 -0.01085 2.08822 A7 2.10000 -0.00517 0.00341 -0.01762 -0.01410 2.08590 A8 2.12998 0.00413 0.02112 -0.00253 0.01831 2.14828 A9 2.05316 0.00103 -0.02456 0.01993 -0.00487 2.04829 A10 2.09680 -0.00923 0.00150 -0.03578 -0.03403 2.06276 A11 2.05620 0.00550 -0.02262 0.04058 0.01777 2.07397 A12 2.13019 0.00373 0.02112 -0.00483 0.01610 2.14629 A13 2.08229 0.00219 -0.00728 0.01856 0.01133 2.09362 A14 2.10036 -0.00221 0.00344 -0.01739 -0.01398 2.08638 A15 2.10054 0.00002 0.00384 -0.00117 0.00264 2.10318 A16 2.10164 0.00533 0.00433 0.01141 0.01555 2.11719 A17 2.09131 -0.00395 -0.00193 -0.01559 -0.01742 2.07389 A18 2.09023 -0.00138 -0.00240 0.00417 0.00186 2.09209 A19 2.09076 0.00480 -0.00217 0.03843 0.03622 2.12697 A20 2.09288 0.00211 -0.00091 0.01683 0.01588 2.10876 A21 2.09949 -0.00692 0.00305 -0.05533 -0.05233 2.04717 A22 2.09083 0.00151 -0.00213 0.01396 0.01175 2.10258 A23 2.09030 0.00184 -0.00245 0.01685 0.01431 2.10461 A24 2.10172 -0.00339 0.00438 -0.03012 -0.02584 2.07588 D1 -0.00365 -0.00068 -0.00252 -0.00967 -0.01215 -0.01580 D2 -3.13617 0.00074 0.00373 0.00704 0.01104 -3.12513 D3 3.13124 -0.00141 -0.00647 -0.01561 -0.02218 3.10906 D4 -0.00128 0.00001 -0.00022 0.00110 0.00101 -0.00027 D5 0.00141 0.00027 0.00069 0.00615 0.00677 0.00818 D6 3.14023 0.00004 -0.00070 0.00433 0.00361 -3.13935 D7 -3.13347 0.00100 0.00464 0.01203 0.01666 -3.11682 D8 0.00535 0.00077 0.00325 0.01021 0.01349 0.01884 D9 0.00637 0.00101 0.00440 0.01064 0.01514 0.02151 D10 -3.12435 0.00256 0.01070 0.03497 0.04600 -3.07835 D11 3.13890 -0.00039 -0.00184 -0.00598 -0.00774 3.13116 D12 0.00818 0.00116 0.00446 0.01835 0.02312 0.03130 D13 -0.00683 -0.00093 -0.00443 -0.00794 -0.01243 -0.01926 D14 3.13247 -0.00153 -0.00549 -0.02352 -0.02893 3.10354 D15 3.12436 -0.00239 -0.01045 -0.03135 -0.04140 3.08297 D16 -0.01953 -0.00299 -0.01151 -0.04692 -0.05789 -0.07742 D17 -1.39963 0.01588 0.07962 0.28414 0.36364 -1.03599 D18 1.71427 0.01431 0.06308 0.31207 0.37502 2.08929 D19 1.75256 0.01743 0.08575 0.30807 0.39393 2.14649 D20 -1.41673 0.01585 0.06921 0.33599 0.40532 -1.01141 D21 0.00451 0.00055 0.00256 0.00447 0.00726 0.01177 D22 -3.13596 0.00050 0.00336 0.00031 0.00380 -3.13216 D23 -3.13469 0.00117 0.00367 0.02066 0.02449 -3.11020 D24 0.00803 0.00112 0.00447 0.01651 0.02102 0.02906 D25 -0.34714 0.00256 0.00786 0.07228 0.08033 -0.26680 D26 2.80586 0.00360 0.01467 0.08042 0.09528 2.90115 D27 2.79211 0.00193 0.00678 0.05635 0.06293 2.85505 D28 -0.33807 0.00297 0.01359 0.06449 0.07789 -0.26019 D29 -0.00180 -0.00022 -0.00068 -0.00353 -0.00426 -0.00607 D30 -3.14062 0.00001 0.00070 -0.00168 -0.00104 3.14153 D31 3.13867 -0.00016 -0.00149 0.00062 -0.00078 3.13789 D32 -0.00015 0.00007 -0.00010 0.00247 0.00245 0.00229 Item Value Threshold Converged? Maximum Force 0.037106 0.000450 NO RMS Force 0.010121 0.000300 NO Maximum Displacement 0.587754 0.001800 NO RMS Displacement 0.113861 0.001200 NO Predicted change in Energy=-4.347307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450619 1.499570 0.163383 2 6 0 -0.144131 1.514687 -0.230485 3 6 0 0.534075 2.775605 -0.409559 4 6 0 -0.178569 4.019087 -0.140842 5 6 0 -1.575095 3.936958 0.280675 6 6 0 -2.169836 2.723929 0.425541 7 1 0 -1.971554 0.550976 0.269254 8 1 0 0.381845 0.586979 -0.439481 9 1 0 -2.129683 4.850246 0.478194 10 1 0 -3.209204 2.664462 0.739370 11 6 0 0.465524 5.159347 -0.266615 12 6 0 1.809078 2.873295 -0.867390 13 1 0 2.611077 2.405328 -0.340099 14 1 0 2.023642 3.405676 -1.766706 15 1 0 1.537127 5.202125 -0.321315 16 1 0 -0.065471 6.089746 -0.294456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364651 0.000000 3 C 2.428073 1.442894 0.000000 4 C 2.838773 2.506240 1.458190 0.000000 5 C 2.443382 2.859430 2.504748 1.461063 0.000000 6 C 1.443972 2.448697 2.830406 2.442001 1.358729 7 H 1.087388 2.125548 3.418763 3.925655 3.409133 8 H 2.134055 1.086726 2.194118 3.490360 3.945960 9 H 3.433259 3.945959 3.491110 2.209270 1.086589 10 H 2.186632 3.414275 3.917210 3.434317 2.121312 11 C 4.153368 3.695474 2.389007 1.315624 2.440878 12 C 3.684459 2.463024 1.358229 2.406544 3.728546 13 H 4.191809 2.897659 2.110893 3.228939 4.500588 14 H 4.407831 3.261143 2.111315 2.805252 4.174319 15 H 4.782309 4.053650 2.627147 2.091832 3.413058 16 H 4.816427 4.576182 3.369901 2.079427 2.691512 6 7 8 9 10 6 C 0.000000 7 H 2.187570 0.000000 8 H 3.438880 2.458066 0.000000 9 H 2.127348 4.307248 5.032429 0.000000 10 H 1.087341 2.493914 4.312918 2.451782 0.000000 11 C 3.654513 5.240571 4.576399 2.717606 4.554129 12 C 4.186375 4.580208 2.728981 4.607903 5.273371 13 H 4.852303 4.981008 2.878497 5.396483 5.925207 14 H 4.780794 5.315641 3.521658 4.937253 5.849145 15 H 4.521154 5.856006 4.759014 3.769420 5.485659 16 H 4.034287 5.884632 5.522822 2.528699 4.762817 11 12 13 14 15 11 C 0.000000 12 C 2.718841 0.000000 13 H 3.491907 1.067816 0.000000 14 H 2.784487 1.066882 1.838746 0.000000 15 H 1.073851 2.407406 2.995963 2.356498 0.000000 16 H 1.071622 3.766662 4.554221 3.706230 1.832188 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.825578 -0.766226 0.000897 2 6 0 0.641817 -1.445008 -0.014483 3 6 0 -0.601913 -0.713565 -0.006183 4 6 0 -0.577852 0.744425 -0.008720 5 6 0 0.721063 1.413256 0.005105 6 6 0 1.863182 0.677247 0.005964 7 1 0 2.763106 -1.316549 0.025370 8 1 0 0.626510 -2.531563 -0.002761 9 1 0 0.764560 2.498950 0.012433 10 1 0 2.829089 1.176475 0.016199 11 6 0 -1.719253 1.397693 -0.044923 12 6 0 -1.817027 -1.317678 0.051529 13 1 0 -2.115055 -2.008018 -0.706654 14 1 0 -2.482678 -1.121853 0.861960 15 1 0 -2.640472 0.915049 -0.312438 16 1 0 -1.758634 2.446643 0.170774 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4111629 2.3474558 1.4016336 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.9215726531 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005832 0.001583 -0.001778 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.133109766812 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013095889 -0.006959200 -0.005016223 2 6 -0.014335418 -0.006979965 0.022531109 3 6 0.002529514 -0.006760026 0.001675652 4 6 -0.033048730 -0.028164419 -0.008838304 5 6 -0.010235543 -0.012504163 -0.002041321 6 6 -0.000552885 0.012415078 0.001426279 7 1 -0.003004611 0.000415729 -0.000307450 8 1 0.002687659 0.000997201 -0.000428078 9 1 0.002210964 0.002086042 -0.001215970 10 1 -0.000930247 -0.002819187 0.000757929 11 6 0.014444885 0.040012507 0.000689390 12 6 0.005294550 -0.008760711 -0.002112630 13 1 0.005048577 -0.017007819 -0.011715859 14 1 0.009220540 0.017383307 0.005638559 15 1 0.004766337 0.007342662 -0.005668997 16 1 0.002808519 0.009302963 0.004625914 ------------------------------------------------------------------- Cartesian Forces: Max 0.040012507 RMS 0.011636859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059920026 RMS 0.010353722 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.93D-02 DEPred=-4.35D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 8.4853D-01 2.5856D+00 Trust test= 9.03D-01 RLast= 8.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00238 0.00239 0.00301 0.01529 Eigenvalues --- 0.01589 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02160 0.13304 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16047 0.20613 0.22000 0.23340 0.24497 Eigenvalues --- 0.24999 0.26890 0.32141 0.33713 0.33722 Eigenvalues --- 0.33726 0.33858 0.37228 0.37230 0.37235 Eigenvalues --- 0.37475 0.42426 0.44230 0.46068 0.46442 Eigenvalues --- 0.46502 0.82561 RFO step: Lambda=-2.72532937D-02 EMin= 2.32907435D-03 Quartic linear search produced a step of 0.29080. Iteration 1 RMS(Cart)= 0.06864488 RMS(Int)= 0.05137308 Iteration 2 RMS(Cart)= 0.05572717 RMS(Int)= 0.00859991 Iteration 3 RMS(Cart)= 0.00915019 RMS(Int)= 0.00021960 Iteration 4 RMS(Cart)= 0.00019597 RMS(Int)= 0.00010485 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57882 -0.00931 -0.01405 -0.00075 -0.01485 2.56396 R2 2.72871 0.00399 0.01680 0.00400 0.02071 2.74943 R3 2.05486 0.00105 -0.00386 0.00159 -0.00227 2.05259 R4 2.72668 0.01157 0.02004 0.00460 0.02467 2.75134 R5 2.05361 0.00053 -0.00430 0.00124 -0.00307 2.05055 R6 2.75558 0.02775 0.03146 0.00577 0.03731 2.79289 R7 2.56668 0.02052 -0.05145 0.01796 -0.03349 2.53319 R8 2.76101 0.00717 0.02581 -0.00215 0.02370 2.78471 R9 2.48617 0.05992 -0.05757 0.09409 0.03652 2.52269 R10 2.56763 -0.00535 -0.01540 0.00350 -0.01193 2.55570 R11 2.05336 0.00040 -0.00446 0.00125 -0.00320 2.05015 R12 2.05478 0.00126 -0.00382 0.00188 -0.00195 2.05283 R13 2.02928 0.00534 0.00376 0.00087 0.00462 2.03391 R14 2.02507 0.00657 0.00287 0.00423 0.00710 2.03217 R15 2.01788 0.00546 0.00101 0.00439 0.00540 2.02328 R16 2.01612 0.00578 0.00060 0.00554 0.00614 2.02225 A1 2.11748 0.00079 0.00419 -0.00394 0.00011 2.11759 A2 2.09026 0.00229 0.00024 0.01002 0.01031 2.10058 A3 2.07532 -0.00308 -0.00446 -0.00610 -0.01050 2.06482 A4 2.08921 0.00633 0.00193 0.00914 0.01099 2.10019 A5 2.10531 -0.00028 0.00110 0.00634 0.00739 2.11270 A6 2.08822 -0.00607 -0.00316 -0.01572 -0.01891 2.06931 A7 2.08590 -0.00727 -0.00410 -0.00726 -0.01129 2.07461 A8 2.14828 -0.00919 0.00532 -0.01334 -0.00812 2.14016 A9 2.04829 0.01644 -0.00142 0.02070 0.01919 2.06748 A10 2.06276 -0.00769 -0.00990 -0.00096 -0.01075 2.05201 A11 2.07397 0.01695 0.00517 0.01321 0.01828 2.09225 A12 2.14629 -0.00927 0.00468 -0.01235 -0.00777 2.13851 A13 2.09362 0.00656 0.00330 0.00701 0.01031 2.10393 A14 2.08638 -0.00656 -0.00406 -0.01494 -0.01901 2.06737 A15 2.10318 0.00000 0.00077 0.00793 0.00869 2.11187 A16 2.11719 0.00125 0.00452 -0.00422 0.00018 2.11738 A17 2.07389 -0.00344 -0.00507 -0.00581 -0.01082 2.06306 A18 2.09209 0.00219 0.00054 0.01004 0.01064 2.10273 A19 2.12697 0.00580 0.01053 0.00536 0.01586 2.14284 A20 2.10876 0.00374 0.00462 0.00804 0.01263 2.12139 A21 2.04717 -0.00955 -0.01522 -0.01359 -0.02883 2.01834 A22 2.10258 0.00337 0.00342 0.00686 0.00990 2.11248 A23 2.10461 0.00424 0.00416 0.00921 0.01299 2.11760 A24 2.07588 -0.00762 -0.00751 -0.01684 -0.02473 2.05116 D1 -0.01580 -0.00086 -0.00353 -0.00954 -0.01312 -0.02893 D2 -3.12513 0.00004 0.00321 -0.00058 0.00279 -3.12235 D3 3.10906 -0.00103 -0.00645 -0.01136 -0.01795 3.09110 D4 -0.00027 -0.00013 0.00029 -0.00240 -0.00204 -0.00232 D5 0.00818 0.00031 0.00197 0.00258 0.00449 0.01267 D6 -3.13935 0.00035 0.00105 0.00338 0.00439 -3.13496 D7 -3.11682 0.00044 0.00484 0.00424 0.00903 -3.10779 D8 0.01884 0.00047 0.00392 0.00503 0.00893 0.02777 D9 0.02151 0.00105 0.00440 0.01362 0.01808 0.03959 D10 -3.07835 0.00117 0.01338 0.01016 0.02356 -3.05479 D11 3.13116 0.00026 -0.00225 0.00515 0.00304 3.13420 D12 0.03130 0.00038 0.00672 0.00169 0.00852 0.03982 D13 -0.01926 -0.00070 -0.00362 -0.01076 -0.01428 -0.03355 D14 3.10354 -0.00157 -0.00841 -0.01702 -0.02538 3.07816 D15 3.08297 -0.00139 -0.01204 -0.00826 -0.02015 3.06282 D16 -0.07742 -0.00225 -0.01683 -0.01452 -0.03124 -0.10866 D17 -1.03599 0.01686 0.10575 0.33093 0.43661 -0.59938 D18 2.08929 0.01599 0.10906 0.27531 0.38432 2.47361 D19 2.14649 0.01749 0.11456 0.32814 0.44275 2.58924 D20 -1.01141 0.01663 0.11787 0.27252 0.39046 -0.62096 D21 0.01177 0.00038 0.00211 0.00419 0.00645 0.01822 D22 -3.13216 0.00023 0.00110 0.00438 0.00557 -3.12659 D23 -3.11020 0.00098 0.00712 0.01043 0.01756 -3.09264 D24 0.02906 0.00083 0.00611 0.01061 0.01668 0.04573 D25 -0.26680 0.00468 0.02336 0.08502 0.10847 -0.15833 D26 2.90115 0.00507 0.02771 0.09388 0.12169 3.02284 D27 2.85505 0.00381 0.01830 0.07859 0.09680 2.95184 D28 -0.26019 0.00420 0.02265 0.08746 0.11001 -0.15018 D29 -0.00607 -0.00014 -0.00124 0.00005 -0.00124 -0.00731 D30 3.14153 -0.00016 -0.00030 -0.00070 -0.00107 3.14046 D31 3.13789 0.00002 -0.00023 -0.00010 -0.00030 3.13758 D32 0.00229 0.00000 0.00071 -0.00085 -0.00013 0.00216 Item Value Threshold Converged? Maximum Force 0.059920 0.000450 NO RMS Force 0.010354 0.000300 NO Maximum Displacement 0.570941 0.001800 NO RMS Displacement 0.121948 0.001200 NO Predicted change in Energy=-2.987165D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436550 1.489962 0.190272 2 6 0 -0.131463 1.507035 -0.180319 3 6 0 0.554644 2.772649 -0.397726 4 6 0 -0.179840 4.032684 -0.158716 5 6 0 -1.592374 3.932013 0.248869 6 6 0 -2.175315 2.723055 0.415087 7 1 0 -1.961689 0.546356 0.307046 8 1 0 0.410281 0.584958 -0.363994 9 1 0 -2.149143 4.848321 0.414345 10 1 0 -3.216394 2.650144 0.716598 11 6 0 0.450220 5.203192 -0.281280 12 6 0 1.811860 2.843464 -0.857462 13 1 0 2.538817 2.103199 -0.593112 14 1 0 2.109334 3.603752 -1.549310 15 1 0 1.515911 5.280512 -0.410658 16 1 0 -0.080091 6.136720 -0.220171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356791 0.000000 3 C 2.440468 1.455949 0.000000 4 C 2.857718 2.526205 1.477932 0.000000 5 C 2.447720 2.863387 2.524263 1.473606 0.000000 6 C 1.454934 2.451640 2.848825 2.454852 1.352416 7 H 1.086185 2.123712 3.432931 3.942892 3.406237 8 H 2.130030 1.085103 2.192708 3.503883 3.948291 9 H 3.440433 3.948272 3.504047 2.207219 1.084894 10 H 2.188809 3.409979 3.934140 3.449384 2.121179 11 C 4.191699 3.743010 2.435571 1.334948 2.463563 12 C 3.671769 2.453787 1.340509 2.422676 3.741353 13 H 4.097962 2.766985 2.103159 3.361950 4.595676 14 H 4.479682 3.360287 2.105691 2.712573 4.128419 15 H 4.842149 4.123836 2.685810 2.120405 3.451791 16 H 4.858066 4.630142 3.428031 2.107295 2.714356 6 7 8 9 10 6 C 0.000000 7 H 2.189823 0.000000 8 H 3.444376 2.465365 0.000000 9 H 2.125428 4.307384 5.033163 0.000000 10 H 1.086311 2.483533 4.311083 2.462188 0.000000 11 C 3.678239 5.277267 4.619147 2.714132 4.577977 12 C 4.187057 4.568638 2.703477 4.618062 5.272417 13 H 4.860424 4.846503 2.624541 5.525182 5.927642 14 H 4.795070 5.419128 3.661266 4.851754 5.865755 15 H 4.565916 5.917856 4.824191 3.781539 5.530303 16 H 4.055444 5.922038 5.575232 2.518642 4.782274 11 12 13 14 15 11 C 0.000000 12 C 2.784666 0.000000 13 H 3.750925 1.070673 0.000000 14 H 2.630356 1.070131 1.830417 0.000000 15 H 1.076297 2.495279 3.342894 2.111920 0.000000 16 H 1.075378 3.851124 4.823594 3.602239 1.821154 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844296 -0.731620 -0.003735 2 6 0 0.683401 -1.433268 -0.033670 3 6 0 -0.596152 -0.739006 -0.010627 4 6 0 -0.606044 0.738885 -0.005493 5 6 0 0.695416 1.429598 0.019586 6 6 0 1.848665 0.723175 0.015855 7 1 0 2.798336 -1.249979 0.026394 8 1 0 0.685044 -2.518365 -0.030300 9 1 0 0.704620 2.514297 0.037952 10 1 0 2.807470 1.233528 0.033297 11 6 0 -1.766704 1.396312 -0.057878 12 6 0 -1.768160 -1.385881 0.059454 13 1 0 -1.904304 -2.334812 -0.417342 14 1 0 -2.579971 -1.004857 0.643375 15 1 0 -2.706009 0.906051 -0.246991 16 1 0 -1.813496 2.464970 0.052662 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3352951 2.3454356 1.3828319 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.3704624705 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.002925 0.001249 -0.012074 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.104592610701 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.007663966 -0.001696026 -0.003054364 2 6 -0.011357851 -0.001736304 0.014044136 3 6 -0.006966887 0.002804492 0.003309735 4 6 -0.015794620 -0.008564181 -0.004599849 5 6 0.001395428 -0.007609802 -0.003599367 6 6 0.001525055 0.004853325 -0.000046557 7 1 -0.002594672 -0.000199532 0.000634276 8 1 0.002611056 -0.000346825 -0.000012570 9 1 0.001254606 0.002481628 -0.000650950 10 1 -0.001274837 -0.002295882 0.000768058 11 6 -0.001768639 0.012807354 0.004111621 12 6 0.007321491 -0.011405661 -0.005791981 13 1 0.003966402 -0.007224257 -0.010141845 14 1 0.010468412 0.009258184 0.006649778 15 1 0.001473456 0.004235742 -0.003929889 16 1 0.002077630 0.004637744 0.002309768 ------------------------------------------------------------------- Cartesian Forces: Max 0.015794620 RMS 0.006154766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023093410 RMS 0.006272061 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.85D-02 DEPred=-2.99D-02 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 1.4270D+00 2.5983D+00 Trust test= 9.55D-01 RLast= 8.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00249 0.00955 0.01550 Eigenvalues --- 0.01601 0.02131 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02158 0.02193 0.09832 0.15987 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16050 0.19787 0.21999 0.23213 0.24448 Eigenvalues --- 0.24983 0.29454 0.32354 0.33713 0.33722 Eigenvalues --- 0.33726 0.33983 0.37074 0.37230 0.37235 Eigenvalues --- 0.37498 0.40410 0.42788 0.44876 0.46404 Eigenvalues --- 0.46629 0.46937 RFO step: Lambda=-1.19104900D-02 EMin= 2.37128668D-03 Quartic linear search produced a step of 1.17736. Iteration 1 RMS(Cart)= 0.10634965 RMS(Int)= 0.10293389 Iteration 2 RMS(Cart)= 0.05766764 RMS(Int)= 0.06158989 Iteration 3 RMS(Cart)= 0.03854568 RMS(Int)= 0.02787014 Iteration 4 RMS(Cart)= 0.02949367 RMS(Int)= 0.00387285 Iteration 5 RMS(Cart)= 0.00222127 RMS(Int)= 0.00316509 Iteration 6 RMS(Cart)= 0.00000972 RMS(Int)= 0.00316508 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00316508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56396 -0.00680 -0.01749 -0.00962 -0.02712 2.53685 R2 2.74943 -0.00196 0.02439 -0.01268 0.01162 2.76105 R3 2.05259 0.00150 -0.00268 0.00489 0.00221 2.05481 R4 2.75134 0.00760 0.02904 0.01122 0.04032 2.79166 R5 2.05055 0.00160 -0.00361 0.00698 0.00337 2.05392 R6 2.79289 0.01556 0.04392 0.00872 0.05276 2.84565 R7 2.53319 0.02309 -0.03942 0.07253 0.03310 2.56630 R8 2.78471 -0.00239 0.02790 -0.02262 0.00528 2.79000 R9 2.52269 0.01962 0.04299 -0.08024 -0.03724 2.48544 R10 2.55570 -0.00307 -0.01405 -0.00305 -0.01718 2.53852 R11 2.05015 0.00135 -0.00377 0.00593 0.00216 2.05231 R12 2.05283 0.00159 -0.00229 0.00483 0.00253 2.05536 R13 2.03391 0.00224 0.00544 -0.00300 0.00244 2.03635 R14 2.03217 0.00313 0.00836 -0.00101 0.00735 2.03952 R15 2.02328 0.00518 0.00635 0.01279 0.01914 2.04242 R16 2.02225 0.00519 0.00723 0.01216 0.01939 2.04164 A1 2.11759 -0.00041 0.00013 -0.00731 -0.00744 2.11016 A2 2.10058 0.00248 0.01214 0.01581 0.02805 2.12862 A3 2.06482 -0.00207 -0.01236 -0.00818 -0.02045 2.04437 A4 2.10019 0.00535 0.01293 0.02041 0.03313 2.13332 A5 2.11270 -0.00068 0.00871 -0.00157 0.00715 2.11985 A6 2.06931 -0.00467 -0.02226 -0.01785 -0.04006 2.02925 A7 2.07461 -0.00699 -0.01329 -0.02469 -0.03814 2.03647 A8 2.14016 -0.00952 -0.00956 -0.03630 -0.04621 2.09395 A9 2.06748 0.01652 0.02259 0.06301 0.08528 2.15276 A10 2.05201 -0.00356 -0.01266 0.00223 -0.01038 2.04163 A11 2.09225 0.01404 0.02152 0.04096 0.06246 2.15471 A12 2.13851 -0.01049 -0.00915 -0.04278 -0.05202 2.08649 A13 2.10393 0.00540 0.01214 0.01518 0.02704 2.13098 A14 2.06737 -0.00526 -0.02238 -0.02009 -0.04237 2.02500 A15 2.11187 -0.00014 0.01023 0.00487 0.01518 2.12705 A16 2.11738 0.00017 0.00022 -0.00659 -0.00672 2.11065 A17 2.06306 -0.00234 -0.01274 -0.00759 -0.02020 2.04286 A18 2.10273 0.00216 0.01252 0.01426 0.02690 2.12963 A19 2.14284 0.00321 0.01868 0.00472 0.02082 2.16366 A20 2.12139 0.00222 0.01488 0.00635 0.01865 2.14004 A21 2.01834 -0.00540 -0.03395 -0.00616 -0.04269 1.97564 A22 2.11248 0.00237 0.01166 0.01540 0.01222 2.12471 A23 2.11760 0.00520 0.01530 0.04398 0.04447 2.16207 A24 2.05116 -0.00743 -0.02911 -0.03684 -0.08121 1.96994 D1 -0.02893 -0.00048 -0.01545 0.00110 -0.01451 -0.04343 D2 -3.12235 -0.00041 0.00328 -0.02280 -0.01895 -3.14130 D3 3.09110 -0.00026 -0.02114 0.01919 -0.00236 3.08874 D4 -0.00232 -0.00019 -0.00240 -0.00471 -0.00681 -0.00912 D5 0.01267 -0.00002 0.00529 -0.01122 -0.00656 0.00611 D6 -3.13496 0.00024 0.00517 0.00363 0.00829 -3.12666 D7 -3.10779 -0.00029 0.01063 -0.02923 -0.01872 -3.12650 D8 0.02777 -0.00003 0.01052 -0.01438 -0.00386 0.02391 D9 0.03959 0.00082 0.02129 0.02133 0.04255 0.08215 D10 -3.05479 -0.00002 0.02774 -0.03116 -0.00120 -3.05599 D11 3.13420 0.00086 0.00357 0.04506 0.04795 -3.10104 D12 0.03982 0.00001 0.01003 -0.00744 0.00419 0.04401 D13 -0.03355 -0.00075 -0.01682 -0.03372 -0.04967 -0.08322 D14 3.07816 -0.00115 -0.02988 -0.01935 -0.04865 3.02951 D15 3.06282 -0.00063 -0.02372 0.01397 -0.00803 3.05479 D16 -0.10866 -0.00102 -0.03678 0.02834 -0.00701 -0.11566 D17 -0.59938 0.00942 0.51405 -0.05898 0.45684 -0.14254 D18 2.47361 0.01171 0.45248 0.33703 0.78825 -3.02132 D19 2.58924 0.00919 0.52128 -0.10903 0.41351 3.00275 D20 -0.62096 0.01147 0.45971 0.28699 0.74492 0.12396 D21 0.01822 0.00061 0.00759 0.02566 0.03407 0.05229 D22 -3.12659 0.00032 0.00656 0.01161 0.01858 -3.10801 D23 -3.09264 0.00056 0.02067 0.00931 0.03101 -3.06163 D24 0.04573 0.00027 0.01964 -0.00474 0.01552 0.06126 D25 -0.15833 0.00326 0.12771 0.08758 0.21540 0.05707 D26 3.02284 0.00238 0.14327 -0.06840 0.07517 3.09801 D27 2.95184 0.00299 0.11396 0.10359 0.21726 -3.11409 D28 -0.15018 0.00212 0.12952 -0.05239 0.07702 -0.07315 D29 -0.00731 -0.00015 -0.00146 -0.00324 -0.00487 -0.01218 D30 3.14046 -0.00040 -0.00126 -0.01835 -0.02031 3.12015 D31 3.13758 0.00016 -0.00036 0.01122 0.01162 -3.13398 D32 0.00216 -0.00009 -0.00015 -0.00389 -0.00382 -0.00165 Item Value Threshold Converged? Maximum Force 0.023093 0.000450 NO RMS Force 0.006272 0.000300 NO Maximum Displacement 0.939810 0.001800 NO RMS Displacement 0.193756 0.001200 NO Predicted change in Energy=-2.324744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423898 1.495455 0.216125 2 6 0 -0.136325 1.521090 -0.162889 3 6 0 0.576158 2.783488 -0.447649 4 6 0 -0.179420 4.059840 -0.187617 5 6 0 -1.591893 3.930358 0.222161 6 6 0 -2.171607 2.734436 0.417670 7 1 0 -1.957812 0.562121 0.377885 8 1 0 0.428335 0.605046 -0.315668 9 1 0 -2.131140 4.860721 0.374175 10 1 0 -3.206642 2.640863 0.738501 11 6 0 0.363002 5.254665 -0.277230 12 6 0 1.847693 2.752488 -0.923542 13 1 0 2.410584 1.831684 -0.981932 14 1 0 2.464218 3.630350 -1.051984 15 1 0 1.377945 5.433041 -0.592301 16 1 0 -0.200991 6.162373 -0.126236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342442 0.000000 3 C 2.469787 1.477285 0.000000 4 C 2.878855 2.539237 1.505852 0.000000 5 C 2.440699 2.841041 2.542519 1.476402 0.000000 6 C 1.461083 2.439597 2.881215 2.468174 1.343326 7 H 1.087356 2.128350 3.469435 3.964406 3.391632 8 H 2.122828 1.086885 2.187437 3.510181 3.927885 9 H 3.442410 3.926941 3.509951 2.183170 1.086035 10 H 2.182433 3.390168 3.966973 3.469188 2.129981 11 C 4.191428 3.768552 2.486201 1.315241 2.413461 12 C 3.685414 2.455863 1.358026 2.521892 3.811924 13 H 4.031332 2.693333 2.134597 3.507668 4.676974 14 H 4.613385 3.464433 2.155729 2.814323 4.262099 15 H 4.899843 4.216725 2.771988 2.115381 3.426564 16 H 4.836614 4.641878 3.481972 2.103539 2.652900 6 7 8 9 10 6 C 0.000000 7 H 2.183173 0.000000 8 H 3.439737 2.485268 0.000000 9 H 2.127115 4.302095 5.013738 0.000000 10 H 1.087651 2.451691 4.297544 2.493433 0.000000 11 C 3.641248 5.275919 4.650237 2.607731 4.539386 12 C 4.237210 4.579660 2.644919 4.686131 5.321762 13 H 4.875482 4.748028 2.424429 5.625064 5.930252 14 H 4.945041 5.568923 3.720140 4.966393 6.028563 15 H 4.571853 5.982842 4.928268 3.684468 5.530437 16 H 3.991230 5.890957 5.596054 2.381214 4.709856 11 12 13 14 15 11 C 0.000000 12 C 2.980422 0.000000 13 H 4.050431 1.080803 0.000000 14 H 2.766542 1.080390 1.800828 0.000000 15 H 1.077589 2.741486 3.766686 2.154296 0.000000 16 H 1.079268 4.057107 5.129074 3.790975 1.800606 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.821599 -0.775879 -0.022027 2 6 0 0.651821 -1.433836 -0.051427 3 6 0 -0.647583 -0.734015 0.013149 4 6 0 -0.606063 0.771238 0.004236 5 6 0 0.727022 1.404691 0.041446 6 6 0 1.860504 0.684019 0.022118 7 1 0 2.775592 -1.297644 -0.021129 8 1 0 0.612347 -2.519514 -0.084070 9 1 0 0.738137 2.490363 0.067214 10 1 0 2.842003 1.152618 0.029812 11 6 0 -1.680999 1.525847 -0.066028 12 6 0 -1.800452 -1.448573 0.080500 13 1 0 -1.811708 -2.522400 -0.041577 14 1 0 -2.785677 -1.009034 0.022372 15 1 0 -2.687476 1.140931 -0.072477 16 1 0 -1.638309 2.603732 -0.031948 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1706449 2.3707644 1.3580670 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5796696551 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000858 0.000900 0.012527 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.909373544739E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0037 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 -0.004872890 0.001845672 0.001386292 2 6 0.004795748 0.004729089 -0.005945485 3 6 0.008820482 0.005743116 -0.004637061 4 6 -0.009025628 -0.043072138 0.001616022 5 6 0.002616214 -0.001362732 -0.000007006 6 6 -0.000825626 -0.003900942 0.000401878 7 1 -0.000308255 -0.000705630 0.001256627 8 1 0.001361605 -0.001292767 0.000257160 9 1 -0.001642319 0.001502632 0.000055660 10 1 -0.000877126 -0.000107017 -0.000241871 11 6 0.013514185 0.030868909 -0.010075681 12 6 -0.012966987 0.001226377 0.024561853 13 1 -0.001472654 0.000309432 -0.006758569 14 1 -0.003445531 -0.000386121 -0.005998967 15 1 0.002914625 0.001420999 0.001641889 16 1 0.001414158 0.003181122 0.002487260 ------------------------------------------------------------------- Cartesian Forces: Max 0.043072138 RMS 0.009525315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039987332 RMS 0.005927153 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.37D-02 DEPred=-2.32D-02 R= 5.87D-01 TightC=F SS= 1.41D+00 RLast= 1.31D+00 DXNew= 2.4000D+00 3.9349D+00 Trust test= 5.87D-01 RLast= 1.31D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00273 0.00471 0.01431 0.01548 Eigenvalues --- 0.01592 0.02132 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02159 0.02255 0.08714 0.15990 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16023 Eigenvalues --- 0.16056 0.19651 0.21998 0.23193 0.24383 Eigenvalues --- 0.24963 0.29416 0.33701 0.33715 0.33725 Eigenvalues --- 0.33731 0.35187 0.36884 0.37231 0.37238 Eigenvalues --- 0.37549 0.40082 0.43086 0.44808 0.46427 Eigenvalues --- 0.46773 0.48006 RFO step: Lambda=-1.02007171D-02 EMin= 2.38258260D-03 Quartic linear search produced a step of -0.18718. Iteration 1 RMS(Cart)= 0.06609861 RMS(Int)= 0.02228317 Iteration 2 RMS(Cart)= 0.02031341 RMS(Int)= 0.00799281 Iteration 3 RMS(Cart)= 0.00107504 RMS(Int)= 0.00791257 Iteration 4 RMS(Cart)= 0.00001480 RMS(Int)= 0.00791255 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00791255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53685 0.00465 0.00508 -0.00725 -0.00217 2.53468 R2 2.76105 -0.00217 -0.00218 -0.00075 -0.00293 2.75812 R3 2.05481 0.00094 -0.00041 0.00409 0.00367 2.05848 R4 2.79166 -0.00391 -0.00755 0.01404 0.00650 2.79817 R5 2.05392 0.00176 -0.00063 0.00671 0.00608 2.05999 R6 2.84565 -0.01232 -0.00988 0.00819 -0.00169 2.84396 R7 2.56630 -0.02091 -0.00620 -0.02405 -0.03024 2.53605 R8 2.79000 0.00201 -0.00099 0.00238 0.00139 2.79139 R9 2.48544 0.03999 0.00697 0.08038 0.08735 2.57279 R10 2.53852 0.00314 0.00322 -0.00377 -0.00055 2.53796 R11 2.05231 0.00211 -0.00040 0.00675 0.00634 2.05865 R12 2.05536 0.00077 -0.00047 0.00385 0.00337 2.05874 R13 2.03635 0.00250 -0.00046 0.00682 0.00636 2.04271 R14 2.03952 0.00228 -0.00138 0.00871 0.00734 2.04686 R15 2.04242 -0.00067 -0.00358 0.01001 0.00643 2.04885 R16 2.04164 -0.00157 -0.00363 0.00809 0.00446 2.04610 A1 2.11016 -0.00161 0.00139 -0.00746 -0.00605 2.10411 A2 2.12862 0.00100 -0.00525 0.01712 0.01185 2.14048 A3 2.04437 0.00061 0.00383 -0.00959 -0.00577 2.03860 A4 2.13332 -0.00030 -0.00620 0.01781 0.01156 2.14488 A5 2.11985 0.00049 -0.00134 0.00432 0.00287 2.12272 A6 2.02925 -0.00016 0.00750 -0.02115 -0.01377 2.01548 A7 2.03647 0.00370 0.00714 -0.01255 -0.00540 2.03106 A8 2.09395 0.00076 0.00865 -0.02473 -0.01609 2.07787 A9 2.15276 -0.00446 -0.01596 0.03725 0.02124 2.17400 A10 2.04163 -0.00051 0.00194 -0.00887 -0.00693 2.03470 A11 2.15471 -0.00398 -0.01169 0.02625 0.01455 2.16926 A12 2.08649 0.00449 0.00974 -0.01726 -0.00752 2.07897 A13 2.13098 0.00045 -0.00506 0.01771 0.01270 2.14367 A14 2.02500 0.00037 0.00793 -0.02041 -0.01249 2.01251 A15 2.12705 -0.00082 -0.00284 0.00267 -0.00018 2.12688 A16 2.11065 -0.00166 0.00126 -0.00666 -0.00537 2.10528 A17 2.04286 0.00080 0.00378 -0.00888 -0.00510 2.03777 A18 2.12963 0.00086 -0.00504 0.01552 0.01048 2.14011 A19 2.16366 0.00006 -0.00390 0.01719 0.00569 2.16935 A20 2.14004 0.00266 -0.00349 0.02719 0.01610 2.15614 A21 1.97564 -0.00237 0.00799 -0.02684 -0.02652 1.94913 A22 2.12471 0.00312 -0.00229 0.05521 0.01564 2.14034 A23 2.16207 -0.00067 -0.00832 0.05656 0.01101 2.17308 A24 1.96994 -0.00008 0.01520 -0.00867 -0.03203 1.93792 D1 -0.04343 0.00089 0.00272 0.01587 0.01856 -0.02487 D2 -3.14130 -0.00012 0.00355 -0.01153 -0.00828 3.13360 D3 3.08874 0.00105 0.00044 0.02494 0.02551 3.11425 D4 -0.00912 0.00004 0.00127 -0.00247 -0.00134 -0.01046 D5 0.00611 -0.00018 0.00123 -0.00925 -0.00789 -0.00178 D6 -3.12666 -0.00039 -0.00155 -0.00786 -0.00928 -3.13594 D7 -3.12650 -0.00034 0.00350 -0.01803 -0.01453 -3.14104 D8 0.02391 -0.00055 0.00072 -0.01664 -0.01592 0.00799 D9 0.08215 -0.00089 -0.00797 -0.00803 -0.01593 0.06622 D10 -3.05599 -0.00002 0.00023 0.00403 0.00359 -3.05240 D11 -3.10104 0.00009 -0.00897 0.01859 0.00974 -3.09129 D12 0.04401 0.00096 -0.00078 0.03064 0.02926 0.07327 D13 -0.08322 0.00057 0.00930 -0.00527 0.00382 -0.07940 D14 3.02951 0.00070 0.00911 -0.00080 0.00823 3.03774 D15 3.05479 -0.00032 0.00150 -0.01792 -0.01698 3.03781 D16 -0.11566 -0.00019 0.00131 -0.01344 -0.01258 -0.12824 D17 -0.14254 0.00538 -0.08551 0.38324 0.29351 0.15097 D18 -3.02132 -0.00618 -0.14754 -0.11861 -0.26210 2.99976 D19 3.00275 0.00629 -0.07740 0.39625 0.31480 -2.96563 D20 0.12396 -0.00527 -0.13943 -0.10559 -0.24080 -0.11684 D21 0.05229 -0.00016 -0.00638 0.01356 0.00701 0.05930 D22 -3.10801 0.00008 -0.00348 0.01206 0.00852 -3.09949 D23 -3.06163 -0.00014 -0.00580 0.00852 0.00246 -3.05917 D24 0.06126 0.00010 -0.00291 0.00701 0.00397 0.06523 D25 0.05707 -0.00210 -0.04032 -0.09499 -0.13494 -0.07787 D26 3.09801 0.00234 -0.01407 0.13236 0.11779 -3.06739 D27 -3.11409 -0.00206 -0.04067 -0.09025 -0.13041 3.03869 D28 -0.07315 0.00239 -0.01442 0.13710 0.12232 0.04917 D29 -0.01218 -0.00011 0.00091 -0.00635 -0.00534 -0.01752 D30 3.12015 0.00011 0.00380 -0.00794 -0.00395 3.11619 D31 -3.13398 -0.00038 -0.00218 -0.00452 -0.00683 -3.14081 D32 -0.00165 -0.00016 0.00071 -0.00611 -0.00544 -0.00710 Item Value Threshold Converged? Maximum Force 0.039987 0.000450 NO RMS Force 0.005927 0.000300 NO Maximum Displacement 0.295181 0.001800 NO RMS Displacement 0.079900 0.001200 NO Predicted change in Energy=-8.191903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416794 1.486995 0.235259 2 6 0 -0.122970 1.523076 -0.116571 3 6 0 0.598689 2.784832 -0.398931 4 6 0 -0.173776 4.058763 -0.186106 5 6 0 -1.597443 3.915040 0.180575 6 6 0 -2.178993 2.722316 0.387811 7 1 0 -1.950221 0.554969 0.417896 8 1 0 0.464607 0.611704 -0.228267 9 1 0 -2.146920 4.849384 0.289437 10 1 0 -3.223444 2.621180 0.680667 11 6 0 0.362514 5.306349 -0.283580 12 6 0 1.863150 2.726665 -0.844778 13 1 0 2.337463 1.796896 -1.138135 14 1 0 2.429196 3.579779 -1.197112 15 1 0 1.410683 5.507009 -0.455454 16 1 0 -0.187531 6.213057 -0.063243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341292 0.000000 3 C 2.479667 1.480726 0.000000 4 C 2.887322 2.537149 1.504957 0.000000 5 C 2.435370 2.825572 2.536966 1.477139 0.000000 6 C 1.459533 2.433066 2.887627 2.477169 1.343033 7 H 1.089300 2.135821 3.483739 3.974562 3.386865 8 H 2.126184 1.090102 2.183939 3.505927 3.915512 9 H 3.441174 3.914785 3.503512 2.178193 1.089392 10 H 2.179162 3.384429 3.975050 3.481152 2.137299 11 C 4.245303 3.817950 2.535179 1.361463 2.447982 12 C 3.668964 2.433842 1.342022 2.521388 3.799907 13 H 4.009575 2.678115 2.132082 3.511227 4.659293 14 H 4.606850 3.451253 2.149369 2.833199 4.268986 15 H 4.963086 4.282366 2.841263 2.163441 3.462329 16 H 4.892427 4.690728 3.533207 2.157838 2.707061 6 7 8 9 10 6 C 0.000000 7 H 2.179595 0.000000 8 H 3.438438 2.500428 0.000000 9 H 2.129583 4.300836 5.004600 0.000000 10 H 1.089436 2.441183 4.297194 2.505366 0.000000 11 C 3.686089 5.330706 4.696081 2.614274 4.582467 12 C 4.225898 4.566444 2.609419 4.676863 5.311455 13 H 4.856262 4.727351 2.395856 5.609397 5.908567 14 H 4.947992 5.562105 3.688867 4.976199 6.033018 15 H 4.620756 6.048233 4.991061 3.693761 5.576192 16 H 4.044087 5.945799 5.641601 2.413129 4.761486 11 12 13 14 15 11 C 0.000000 12 C 3.036712 0.000000 13 H 4.116667 1.084205 0.000000 14 H 2.843722 1.082751 1.786215 0.000000 15 H 1.080954 2.843697 3.884574 2.302529 0.000000 16 H 1.083151 4.119589 5.199371 3.881632 1.790703 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857175 -0.704282 -0.032869 2 6 0 0.712355 -1.402186 -0.070052 3 6 0 -0.621721 -0.762365 -0.011566 4 6 0 -0.641305 0.742377 0.004625 5 6 0 0.669923 1.419819 0.065394 6 6 0 1.835613 0.753362 0.038156 7 1 0 2.836580 -1.180734 -0.051141 8 1 0 0.708180 -2.490599 -0.130566 9 1 0 0.630319 2.507240 0.117550 10 1 0 2.801055 1.257664 0.059898 11 6 0 -1.773660 1.495464 -0.060278 12 6 0 -1.714691 -1.538672 0.049987 13 1 0 -1.662202 -2.611695 0.196162 14 1 0 -2.718833 -1.171746 0.221491 15 1 0 -2.766637 1.091526 -0.199171 16 1 0 -1.770597 2.577248 -0.114603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1289770 2.3583676 1.3475993 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.1121841449 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.000518 -0.000265 -0.021141 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.911045640634E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0037 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 -0.005295710 0.001064407 0.001478028 2 6 0.007582923 0.002453656 -0.001959267 3 6 -0.008622966 0.008038693 0.004393012 4 6 0.012821519 0.010113067 -0.001329936 5 6 0.004740153 0.004738228 -0.001875428 6 6 -0.001178646 -0.003627805 0.000501035 7 1 0.000951918 -0.000272132 0.000140148 8 1 -0.000169180 -0.000691570 0.000238710 9 1 -0.001389521 0.000084439 0.000172978 10 1 0.000108967 0.001036860 -0.000487215 11 6 -0.003332811 -0.021351688 0.010526729 12 6 -0.005896199 0.002763362 -0.019373203 13 1 0.002379236 0.000499820 0.007782997 14 1 0.000341703 0.000597641 0.007328680 15 1 -0.001941418 -0.002555505 -0.003681810 16 1 -0.001099967 -0.002891475 -0.003855458 ------------------------------------------------------------------- Cartesian Forces: Max 0.021351688 RMS 0.006051896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027282035 RMS 0.004677995 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 1.67D-04 DEPred=-8.19D-03 R=-2.04D-02 Trust test=-2.04D-02 RLast= 6.27D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51199. Iteration 1 RMS(Cart)= 0.04039008 RMS(Int)= 0.00327661 Iteration 2 RMS(Cart)= 0.00258675 RMS(Int)= 0.00201872 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00201870 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00201870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53468 0.00491 0.00111 0.00000 0.00111 2.53579 R2 2.75812 0.00026 0.00150 0.00000 0.00150 2.75962 R3 2.05848 -0.00021 -0.00188 0.00000 -0.00188 2.05660 R4 2.79817 -0.00362 -0.00333 0.00000 -0.00333 2.79483 R5 2.05999 0.00046 -0.00311 0.00000 -0.00311 2.05688 R6 2.84396 -0.01697 0.00087 0.00000 0.00086 2.84482 R7 2.53605 -0.00174 0.01548 0.00000 0.01548 2.55154 R8 2.79139 -0.00314 -0.00071 0.00000 -0.00071 2.79067 R9 2.57279 -0.02728 -0.04472 0.00000 -0.04472 2.52807 R10 2.53796 0.00272 0.00028 0.00000 0.00029 2.53825 R11 2.05865 0.00079 -0.00325 0.00000 -0.00325 2.05540 R12 2.05874 -0.00033 -0.00173 0.00000 -0.00173 2.05701 R13 2.04271 -0.00177 -0.00326 0.00000 -0.00326 2.03945 R14 2.04686 -0.00265 -0.00376 0.00000 -0.00376 2.04310 R15 2.04885 -0.00149 -0.00329 0.00000 -0.00329 2.04556 R16 2.04610 -0.00174 -0.00228 0.00000 -0.00228 2.04382 A1 2.10411 -0.00108 0.00310 0.00000 0.00310 2.10721 A2 2.14048 -0.00039 -0.00607 0.00000 -0.00607 2.13441 A3 2.03860 0.00147 0.00296 0.00000 0.00296 2.04155 A4 2.14488 -0.00257 -0.00592 0.00000 -0.00590 2.13898 A5 2.12272 0.00069 -0.00147 0.00000 -0.00144 2.12127 A6 2.01548 0.00188 0.00705 0.00000 0.00708 2.02256 A7 2.03106 0.00316 0.00277 0.00000 0.00277 2.03384 A8 2.07787 0.00519 0.00824 0.00000 0.00825 2.08612 A9 2.17400 -0.00832 -0.01088 0.00000 -0.01086 2.16315 A10 2.03470 0.00431 0.00355 0.00000 0.00355 2.03825 A11 2.16926 -0.00844 -0.00745 0.00000 -0.00745 2.16182 A12 2.07897 0.00415 0.00385 0.00000 0.00385 2.08282 A13 2.14367 -0.00247 -0.00650 0.00000 -0.00650 2.13717 A14 2.01251 0.00242 0.00640 0.00000 0.00640 2.01890 A15 2.12688 0.00006 0.00009 0.00000 0.00009 2.12696 A16 2.10528 -0.00139 0.00275 0.00000 0.00276 2.10804 A17 2.03777 0.00175 0.00261 0.00000 0.00261 2.04037 A18 2.14011 -0.00037 -0.00537 0.00000 -0.00537 2.13474 A19 2.16935 -0.00172 -0.00292 0.00000 -0.00093 2.16842 A20 2.15614 -0.00046 -0.00825 0.00000 -0.00626 2.14988 A21 1.94913 0.00287 0.01358 0.00000 0.01556 1.96469 A22 2.14034 0.00256 -0.00801 0.00000 0.00168 2.14202 A23 2.17308 -0.00138 -0.00564 0.00000 0.00405 2.17713 A24 1.93792 0.00154 0.01640 0.00000 0.02608 1.96400 D1 -0.02487 0.00014 -0.00951 0.00000 -0.00950 -0.03436 D2 3.13360 0.00001 0.00424 0.00000 0.00429 3.13790 D3 3.11425 0.00014 -0.01306 0.00000 -0.01308 3.10117 D4 -0.01046 0.00001 0.00068 0.00000 0.00071 -0.00975 D5 -0.00178 -0.00027 0.00404 0.00000 0.00403 0.00225 D6 -3.13594 -0.00025 0.00475 0.00000 0.00474 -3.13120 D7 -3.14104 -0.00027 0.00744 0.00000 0.00745 -3.13359 D8 0.00799 -0.00025 0.00815 0.00000 0.00815 0.01614 D9 0.06622 0.00046 0.00816 0.00000 0.00815 0.07436 D10 -3.05240 -0.00042 -0.00184 0.00000 -0.00178 -3.05418 D11 -3.09129 0.00058 -0.00499 0.00000 -0.00498 -3.09628 D12 0.07327 -0.00031 -0.01498 0.00000 -0.01491 0.05836 D13 -0.07940 -0.00091 -0.00196 0.00000 -0.00194 -0.08134 D14 3.03774 0.00000 -0.00421 0.00000 -0.00422 3.03352 D15 3.03781 0.00024 0.00869 0.00000 0.00876 3.04657 D16 -0.12824 0.00115 0.00644 0.00000 0.00648 -0.12175 D17 0.15097 -0.00616 -0.15027 0.00000 -0.15023 0.00073 D18 2.99976 0.00632 0.13419 0.00000 0.13417 3.13393 D19 -2.96563 -0.00731 -0.16118 0.00000 -0.16115 -3.12679 D20 -0.11684 0.00518 0.12329 0.00000 0.12325 0.00641 D21 0.05930 0.00047 -0.00359 0.00000 -0.00358 0.05572 D22 -3.09949 0.00055 -0.00436 0.00000 -0.00436 -3.10386 D23 -3.05917 -0.00021 -0.00126 0.00000 -0.00124 -3.06041 D24 0.06523 -0.00012 -0.00203 0.00000 -0.00203 0.06320 D25 -0.07787 0.00272 0.06909 0.00000 0.06908 -0.00879 D26 -3.06739 -0.00359 -0.06031 0.00000 -0.06028 -3.12767 D27 3.03869 0.00365 0.06677 0.00000 0.06674 3.10543 D28 0.04917 -0.00266 -0.06263 0.00000 -0.06262 -0.01345 D29 -0.01752 0.00017 0.00273 0.00000 0.00272 -0.01480 D30 3.11619 0.00016 0.00202 0.00000 0.00201 3.11820 D31 -3.14081 0.00006 0.00350 0.00000 0.00350 -3.13732 D32 -0.00710 0.00005 0.00279 0.00000 0.00279 -0.00431 Item Value Threshold Converged? Maximum Force 0.027282 0.000450 NO RMS Force 0.004678 0.000300 NO Maximum Displacement 0.146579 0.001800 NO RMS Displacement 0.040695 0.001200 NO Predicted change in Energy=-2.743005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421370 1.491219 0.225928 2 6 0 -0.130631 1.522042 -0.139709 3 6 0 0.586217 2.784166 -0.423435 4 6 0 -0.177967 4.059390 -0.186592 5 6 0 -1.596128 3.922938 0.202029 6 6 0 -2.176520 2.728477 0.403411 7 1 0 -1.954817 0.558348 0.397955 8 1 0 0.445520 0.608166 -0.272431 9 1 0 -2.140692 4.855328 0.332912 10 1 0 -3.216274 2.631188 0.710538 11 6 0 0.361554 5.280013 -0.279863 12 6 0 1.854452 2.739901 -0.884634 13 1 0 2.381124 1.810713 -1.060568 14 1 0 2.453294 3.607700 -1.125561 15 1 0 1.395186 5.469940 -0.525368 16 1 0 -0.194741 6.188488 -0.095143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341881 0.000000 3 C 2.474629 1.478962 0.000000 4 C 2.883006 2.538223 1.505414 0.000000 5 C 2.438107 2.833508 2.539810 1.476762 0.000000 6 C 1.460329 2.436416 2.884352 2.472578 1.343185 7 H 1.088305 2.132004 3.476463 3.969406 3.389322 8 H 2.124481 1.088455 2.185766 3.508141 3.921881 9 H 3.441817 3.921035 3.506823 2.180754 1.087673 10 H 2.180839 3.387376 3.970923 3.475040 2.133558 11 C 4.217772 3.792655 2.510047 1.337797 2.430307 12 C 3.677439 2.445128 1.350216 2.521715 3.806168 13 H 4.026923 2.690767 2.138981 3.517007 4.676984 14 H 4.617254 3.463892 2.158047 2.830058 4.273136 15 H 4.932307 4.250030 2.806814 2.139914 3.445328 16 H 4.865392 4.667099 3.508145 2.131127 2.680469 6 7 8 9 10 6 C 0.000000 7 H 2.181431 0.000000 8 H 3.439124 2.492693 0.000000 9 H 2.128321 4.301490 5.009323 0.000000 10 H 1.088522 2.446558 4.297392 2.499255 0.000000 11 C 3.663197 5.302747 4.672607 2.610955 4.560484 12 C 4.231775 4.573263 2.627579 4.681734 5.316827 13 H 4.874181 4.743004 2.411191 5.626571 5.927973 14 H 4.954388 5.572350 3.708934 4.978798 6.038943 15 H 4.597318 6.016542 4.960110 3.690099 5.554416 16 H 4.018417 5.919416 5.619729 2.397347 4.736366 11 12 13 14 15 11 C 0.000000 12 C 3.007767 0.000000 13 H 4.089524 1.082463 0.000000 14 H 2.808418 1.081542 1.799610 0.000000 15 H 1.079231 2.791615 3.827330 2.224357 0.000000 16 H 1.081163 4.088428 5.170304 3.838531 1.797018 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838313 -0.744188 -0.027262 2 6 0 0.679342 -1.419707 -0.060522 3 6 0 -0.636153 -0.746647 0.001049 4 6 0 -0.621782 0.758695 0.004413 5 6 0 0.701994 1.411426 0.053231 6 6 0 1.850277 0.714968 0.030026 7 1 0 2.804095 -1.245784 -0.035711 8 1 0 0.655135 -2.506912 -0.106727 9 1 0 0.690331 2.498350 0.091876 10 1 0 2.824970 1.199365 0.044622 11 6 0 -1.723307 1.514829 -0.063459 12 6 0 -1.761524 -1.489926 0.065545 13 1 0 -1.748292 -2.572266 0.075237 14 1 0 -2.763815 -1.087247 0.120261 15 1 0 -2.726008 1.122107 -0.134869 16 1 0 -1.699371 2.595687 -0.072814 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1494317 2.3644271 1.3524401 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3284962917 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000228 -0.000109 -0.009464 Ang= -1.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000277 0.000165 0.011679 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.880780052935E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0036 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 -0.005062019 0.001453832 0.001417687 2 6 0.006228928 0.003596595 -0.004051819 3 6 0.001419742 0.006866029 -0.000573387 4 6 0.002814262 -0.015292862 -0.000084976 5 6 0.003691820 0.001634482 -0.000916070 6 6 -0.000986097 -0.003757553 0.000450647 7 1 0.000309004 -0.000476303 0.000706172 8 1 0.000606897 -0.000977212 0.000266035 9 1 -0.001513192 0.000801329 0.000098777 10 1 -0.000388023 0.000449916 -0.000365379 11 6 0.004553365 0.003802818 0.000042406 12 6 -0.009019622 0.001925563 0.002958844 13 1 -0.000517651 0.001234592 0.000614872 14 1 -0.002510769 -0.000550181 0.000819745 15 1 0.000180368 -0.000627697 -0.000799165 16 1 0.000192988 -0.000083349 -0.000584390 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292862 RMS 0.003437465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014767304 RMS 0.002923283 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00239 0.00723 0.01527 0.01546 Eigenvalues --- 0.02035 0.02131 0.02155 0.02155 0.02155 Eigenvalues --- 0.02157 0.02161 0.02473 0.09769 0.15777 Eigenvalues --- 0.15995 0.15999 0.16000 0.16004 0.16022 Eigenvalues --- 0.16056 0.19289 0.21998 0.22751 0.24374 Eigenvalues --- 0.24986 0.27061 0.29482 0.33712 0.33719 Eigenvalues --- 0.33726 0.33871 0.37121 0.37225 0.37235 Eigenvalues --- 0.37349 0.41351 0.43046 0.44963 0.46262 Eigenvalues --- 0.46461 0.48699 RFO step: Lambda=-4.27457079D-03 EMin= 2.37702145D-03 Quartic linear search produced a step of 0.00003. Iteration 1 RMS(Cart)= 0.07232626 RMS(Int)= 0.00234870 Iteration 2 RMS(Cart)= 0.00274236 RMS(Int)= 0.00074334 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00074333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53579 0.00475 0.00000 0.02985 0.02981 2.56560 R2 2.75962 -0.00098 0.00000 -0.01760 -0.01769 2.74193 R3 2.05660 0.00037 0.00000 0.00427 0.00427 2.06086 R4 2.79483 -0.00384 0.00000 -0.03394 -0.03389 2.76095 R5 2.05688 0.00111 0.00000 0.00821 0.00821 2.06509 R6 2.84482 -0.01477 0.00000 -0.08063 -0.08055 2.76427 R7 2.55154 -0.01290 0.00000 -0.05853 -0.05853 2.49300 R8 2.79067 -0.00057 0.00000 -0.02049 -0.02045 2.77023 R9 2.52807 0.00490 0.00000 0.06844 0.06844 2.59651 R10 2.53825 0.00293 0.00000 0.02281 0.02276 2.56101 R11 2.05540 0.00146 0.00000 0.00993 0.00993 2.06533 R12 2.05701 0.00023 0.00000 0.00339 0.00339 2.06040 R13 2.03945 0.00024 0.00000 -0.00085 -0.00085 2.03860 R14 2.04310 -0.00027 0.00000 -0.00357 -0.00357 2.03954 R15 2.04556 -0.00141 0.00000 -0.00913 -0.00913 2.03643 R16 2.04382 -0.00201 0.00000 -0.01212 -0.01212 2.03170 A1 2.10721 -0.00137 0.00000 -0.00440 -0.00455 2.10266 A2 2.13441 0.00033 0.00000 -0.00653 -0.00646 2.12794 A3 2.04155 0.00104 0.00000 0.01096 0.01102 2.05258 A4 2.13898 -0.00145 0.00000 -0.01555 -0.01576 2.12322 A5 2.12127 0.00061 0.00000 0.00041 0.00022 2.12149 A6 2.02256 0.00085 0.00000 0.01609 0.01589 2.03845 A7 2.03384 0.00350 0.00000 0.02524 0.02535 2.05918 A8 2.08612 0.00290 0.00000 0.02243 0.02234 2.10846 A9 2.16315 -0.00640 0.00000 -0.04782 -0.04791 2.11524 A10 2.03825 0.00185 0.00000 0.01259 0.01260 2.05085 A11 2.16182 -0.00618 0.00000 -0.04746 -0.04763 2.11418 A12 2.08282 0.00434 0.00000 0.03551 0.03533 2.11815 A13 2.13717 -0.00100 0.00000 -0.01139 -0.01144 2.12574 A14 2.01890 0.00138 0.00000 0.02175 0.02175 2.04065 A15 2.12696 -0.00038 0.00000 -0.01019 -0.01019 2.11677 A16 2.10804 -0.00153 0.00000 -0.00522 -0.00538 2.10266 A17 2.04037 0.00127 0.00000 0.01305 0.01312 2.05350 A18 2.13474 0.00026 0.00000 -0.00778 -0.00771 2.12703 A19 2.16842 -0.00111 0.00000 -0.01986 -0.02323 2.14519 A20 2.14988 0.00079 0.00000 0.00376 0.00039 2.15027 A21 1.96469 0.00033 0.00000 0.01888 0.01548 1.98017 A22 2.14202 0.00126 0.00000 0.00685 0.00576 2.14779 A23 2.17713 -0.00246 0.00000 -0.03010 -0.03119 2.14594 A24 1.96400 0.00120 0.00000 0.02383 0.02273 1.98674 D1 -0.03436 0.00052 0.00000 0.03406 0.03400 -0.00037 D2 3.13790 -0.00007 0.00000 -0.00495 -0.00485 3.13304 D3 3.10117 0.00061 0.00000 0.03941 0.03928 3.14046 D4 -0.00975 0.00002 0.00000 0.00040 0.00043 -0.00932 D5 0.00225 -0.00022 0.00000 -0.01622 -0.01625 -0.01399 D6 -3.13120 -0.00032 0.00000 -0.02330 -0.02339 3.12859 D7 -3.13359 -0.00030 0.00000 -0.02124 -0.02126 3.12834 D8 0.01614 -0.00041 0.00000 -0.02832 -0.02840 -0.01226 D9 0.07436 -0.00022 0.00000 -0.03038 -0.03061 0.04376 D10 -3.05418 -0.00023 0.00000 -0.01785 -0.01773 -3.07191 D11 -3.09628 0.00033 0.00000 0.00636 0.00626 -3.09002 D12 0.05836 0.00032 0.00000 0.01889 0.01913 0.07749 D13 -0.08134 -0.00016 0.00000 0.01021 0.01043 -0.07091 D14 3.03352 0.00036 0.00000 0.03947 0.03905 3.07257 D15 3.04657 -0.00007 0.00000 -0.00232 -0.00192 3.04465 D16 -0.12175 0.00045 0.00000 0.02694 0.02670 -0.09505 D17 0.00073 -0.00031 0.00000 -0.08987 -0.08974 -0.08900 D18 3.13393 -0.00004 0.00000 0.00278 0.00284 3.13677 D19 -3.12679 -0.00041 0.00000 -0.07699 -0.07704 3.07936 D20 0.00641 -0.00014 0.00000 0.01567 0.01553 0.02194 D21 0.05572 0.00014 0.00000 0.00355 0.00387 0.05959 D22 -3.10386 0.00031 0.00000 0.01379 0.01417 -3.08968 D23 -3.06041 -0.00018 0.00000 -0.02300 -0.02349 -3.08390 D24 0.06320 -0.00001 0.00000 -0.01276 -0.01319 0.05001 D25 -0.00879 0.00036 0.00000 0.07300 0.07295 0.06415 D26 -3.12767 -0.00068 0.00000 -0.09060 -0.09029 3.06522 D27 3.10543 0.00084 0.00000 0.10260 0.10229 -3.07547 D28 -0.01345 -0.00019 0.00000 -0.06101 -0.06095 -0.07440 D29 -0.01480 0.00003 0.00000 -0.00200 -0.00212 -0.01693 D30 3.11820 0.00014 0.00000 0.00557 0.00543 3.12363 D31 -3.13732 -0.00017 0.00000 -0.01318 -0.01319 3.13268 D32 -0.00431 -0.00006 0.00000 -0.00561 -0.00564 -0.00995 Item Value Threshold Converged? Maximum Force 0.014767 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.223658 0.001800 NO RMS Displacement 0.072920 0.001200 NO Predicted change in Energy=-2.309947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435287 1.479461 0.217432 2 6 0 -0.135335 1.518813 -0.172196 3 6 0 0.556337 2.783919 -0.408213 4 6 0 -0.177536 4.024393 -0.158393 5 6 0 -1.587922 3.911136 0.224966 6 6 0 -2.182379 2.707844 0.412970 7 1 0 -1.956162 0.537705 0.393817 8 1 0 0.446141 0.604968 -0.317032 9 1 0 -2.140338 4.844382 0.360522 10 1 0 -3.226801 2.622498 0.714122 11 6 0 0.433968 5.248670 -0.281389 12 6 0 1.795144 2.802332 -0.861440 13 1 0 2.382598 1.910079 -1.003102 14 1 0 2.334940 3.712536 -1.051312 15 1 0 1.452048 5.364058 -0.618976 16 1 0 -0.091206 6.185222 -0.172306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357657 0.000000 3 C 2.461627 1.461029 0.000000 4 C 2.863540 2.505973 1.462790 0.000000 5 C 2.436473 2.826828 2.503873 1.465940 0.000000 6 C 1.450967 2.438565 2.860191 2.465594 1.355226 7 H 1.090562 2.144377 3.464300 3.952902 3.397668 8 H 2.142466 1.092798 2.183641 3.479455 3.919429 9 H 3.440969 3.919596 3.479729 2.189577 1.092926 10 H 2.182375 3.400124 3.949408 3.467652 2.141445 11 C 4.236729 3.774634 2.471044 1.374016 2.476576 12 C 3.653715 2.418518 1.319241 2.424700 3.722211 13 H 4.031300 2.680201 2.110146 3.426097 4.612744 14 H 4.561901 3.418702 2.106973 2.684603 4.130033 15 H 4.911861 4.183934 2.739313 2.159255 3.473419 16 H 4.909444 4.666618 3.470422 2.162598 2.751264 6 7 8 9 10 6 C 0.000000 7 H 2.181981 0.000000 8 H 3.444431 2.506171 0.000000 9 H 2.137596 4.310742 5.012144 0.000000 10 H 1.090319 2.462414 4.315578 2.498440 0.000000 11 C 3.712574 5.325581 4.643855 2.683757 4.614006 12 C 4.177767 4.558125 2.635261 4.599041 5.266371 13 H 4.845688 4.760213 2.433900 5.561165 5.909463 14 H 4.853833 5.530054 3.709947 4.827263 5.936152 15 H 4.618381 5.994608 4.873598 3.759617 5.584347 16 H 4.099721 5.974362 5.607935 2.506133 4.828117 11 12 13 14 15 11 C 0.000000 12 C 2.858991 0.000000 13 H 3.932457 1.077630 0.000000 14 H 2.562457 1.075128 1.803731 0.000000 15 H 1.078780 2.595947 3.597700 1.921962 0.000000 16 H 1.079276 3.934103 5.008670 3.573935 1.804289 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874583 -0.676122 -0.021696 2 6 0 0.724114 -1.396877 -0.034574 3 6 0 -0.585842 -0.750653 -0.002709 4 6 0 -0.630308 0.711429 -0.012485 5 6 0 0.647563 1.427970 0.038443 6 6 0 1.834230 0.773558 0.024177 7 1 0 2.854658 -1.153896 -0.044303 8 1 0 0.733849 -2.488811 -0.076918 9 1 0 0.601687 2.519095 0.081213 10 1 0 2.785516 1.305912 0.045388 11 6 0 -1.826480 1.385459 -0.065164 12 6 0 -1.691400 -1.467457 0.063085 13 1 0 -1.697644 -2.544046 0.016134 14 1 0 -2.672271 -1.028233 0.092677 15 1 0 -2.782292 0.885740 -0.043497 16 1 0 -1.902269 2.460397 -0.005158 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3115132 2.3425827 1.3732965 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.1436769672 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.000989 -0.000299 -0.019041 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.912969868326E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0037 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 0.011838267 -0.004296576 -0.003301454 2 6 -0.015413625 -0.009958232 0.006700006 3 6 -0.020776422 -0.006040046 0.005593806 4 6 0.006676020 0.043613497 0.000040454 5 6 -0.006143431 -0.003317046 0.003237637 6 6 0.001118266 0.010137596 -0.000690257 7 1 0.000925208 0.000950137 -0.000353983 8 1 -0.001574333 0.001114331 -0.000070971 9 1 0.001227101 -0.001438072 -0.000117011 10 1 0.000930402 0.000292124 -0.000636945 11 6 -0.021773162 -0.025325803 -0.004837346 12 6 0.034902680 -0.005137611 -0.006000504 13 1 0.002155961 -0.001086897 -0.003644175 14 1 0.004314036 0.002275757 -0.003070677 15 1 0.000711365 -0.000005809 0.003615179 16 1 0.000881666 -0.001777352 0.003536241 ------------------------------------------------------------------- Cartesian Forces: Max 0.043613497 RMS 0.010871762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043163455 RMS 0.007711845 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 DE= 3.22D-03 DEPred=-2.31D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 2.85D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70836. Iteration 1 RMS(Cart)= 0.05179198 RMS(Int)= 0.00114106 Iteration 2 RMS(Cart)= 0.00135157 RMS(Int)= 0.00015412 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00015412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56560 -0.01089 -0.02112 0.00000 -0.02111 2.54449 R2 2.74193 0.00473 0.01253 0.00000 0.01255 2.75448 R3 2.06086 -0.00132 -0.00302 0.00000 -0.00302 2.05784 R4 2.76095 0.01070 0.02400 0.00000 0.02399 2.78494 R5 2.06509 -0.00176 -0.00581 0.00000 -0.00581 2.05928 R6 2.76427 0.02301 0.05706 0.00000 0.05704 2.82131 R7 2.49300 0.04316 0.04146 0.00000 0.04146 2.53447 R8 2.77023 0.00070 0.01449 0.00000 0.01448 2.78470 R9 2.59651 -0.03334 -0.04848 0.00000 -0.04848 2.54803 R10 2.56101 -0.00783 -0.01612 0.00000 -0.01611 2.54490 R11 2.06533 -0.00186 -0.00703 0.00000 -0.00703 2.05830 R12 2.06040 -0.00109 -0.00240 0.00000 -0.00240 2.05800 R13 2.03860 -0.00046 0.00060 0.00000 0.00060 2.03920 R14 2.03954 -0.00161 0.00253 0.00000 0.00253 2.04206 R15 2.03643 0.00255 0.00647 0.00000 0.00647 2.04290 R16 2.03170 0.00463 0.00859 0.00000 0.00859 2.04028 A1 2.10266 0.00274 0.00322 0.00000 0.00325 2.10591 A2 2.12794 -0.00175 0.00458 0.00000 0.00456 2.13251 A3 2.05258 -0.00098 -0.00781 0.00000 -0.00782 2.04476 A4 2.12322 0.00185 0.01116 0.00000 0.01120 2.13442 A5 2.12149 -0.00158 -0.00015 0.00000 -0.00011 2.12138 A6 2.03845 -0.00028 -0.01125 0.00000 -0.01121 2.02723 A7 2.05918 -0.00726 -0.01795 0.00000 -0.01798 2.04121 A8 2.10846 -0.00305 -0.01583 0.00000 -0.01581 2.09266 A9 2.11524 0.01031 0.03394 0.00000 0.03395 2.14919 A10 2.05085 -0.00121 -0.00893 0.00000 -0.00893 2.04192 A11 2.11418 0.00891 0.03374 0.00000 0.03378 2.14796 A12 2.11815 -0.00770 -0.02503 0.00000 -0.02499 2.09316 A13 2.12574 0.00102 0.00810 0.00000 0.00811 2.13385 A14 2.04065 -0.00080 -0.01541 0.00000 -0.01541 2.02525 A15 2.11677 -0.00021 0.00722 0.00000 0.00722 2.12399 A16 2.10266 0.00286 0.00381 0.00000 0.00385 2.10650 A17 2.05350 -0.00121 -0.00930 0.00000 -0.00931 2.04419 A18 2.12703 -0.00165 0.00546 0.00000 0.00545 2.13248 A19 2.14519 0.00111 0.01646 0.00000 0.01716 2.16235 A20 2.15027 -0.00099 -0.00028 0.00000 0.00043 2.15070 A21 1.98017 0.00054 -0.01096 0.00000 -0.01026 1.96990 A22 2.14779 0.00100 -0.00408 0.00000 -0.00385 2.14393 A23 2.14594 0.00280 0.02210 0.00000 0.02232 2.16826 A24 1.98674 -0.00355 -0.01610 0.00000 -0.01588 1.97086 D1 -0.00037 -0.00038 -0.02408 0.00000 -0.02407 -0.02444 D2 3.13304 0.00008 0.00344 0.00000 0.00342 3.13646 D3 3.14046 -0.00040 -0.02783 0.00000 -0.02780 3.11265 D4 -0.00932 0.00006 -0.00031 0.00000 -0.00031 -0.00963 D5 -0.01399 -0.00020 0.01151 0.00000 0.01151 -0.00248 D6 3.12859 -0.00010 0.01657 0.00000 0.01659 -3.13800 D7 3.12834 -0.00018 0.01506 0.00000 0.01506 -3.13979 D8 -0.01226 -0.00008 0.02012 0.00000 0.02013 0.00787 D9 0.04376 0.00018 0.02168 0.00000 0.02173 0.06548 D10 -3.07191 -0.00006 0.01256 0.00000 0.01253 -3.05938 D11 -3.09002 -0.00025 -0.00443 0.00000 -0.00441 -3.09443 D12 0.07749 -0.00050 -0.01355 0.00000 -0.01360 0.06389 D13 -0.07091 0.00025 -0.00739 0.00000 -0.00743 -0.07834 D14 3.07257 -0.00039 -0.02766 0.00000 -0.02758 3.04500 D15 3.04465 0.00028 0.00136 0.00000 0.00128 3.04593 D16 -0.09505 -0.00035 -0.01892 0.00000 -0.01887 -0.11392 D17 -0.08900 0.00246 0.06356 0.00000 0.06354 -0.02546 D18 3.13677 -0.00133 -0.00201 0.00000 -0.00203 3.13474 D19 3.07936 0.00248 0.05457 0.00000 0.05459 3.13395 D20 0.02194 -0.00132 -0.01100 0.00000 -0.01098 0.01096 D21 0.05959 -0.00040 -0.00274 0.00000 -0.00281 0.05678 D22 -3.08968 -0.00028 -0.01004 0.00000 -0.01012 -3.09980 D23 -3.08390 0.00025 0.01664 0.00000 0.01674 -3.06716 D24 0.05001 0.00038 0.00934 0.00000 0.00943 0.05944 D25 0.06415 -0.00276 -0.05167 0.00000 -0.05169 0.01246 D26 3.06522 0.00341 0.06396 0.00000 0.06393 3.12915 D27 -3.07547 -0.00342 -0.07245 0.00000 -0.07242 3.13529 D28 -0.07440 0.00275 0.04318 0.00000 0.04319 -0.03121 D29 -0.01693 0.00040 0.00150 0.00000 0.00153 -0.01540 D30 3.12363 0.00029 -0.00384 0.00000 -0.00382 3.11981 D31 3.13268 0.00027 0.00934 0.00000 0.00934 -3.14116 D32 -0.00995 0.00016 0.00400 0.00000 0.00400 -0.00595 Item Value Threshold Converged? Maximum Force 0.043163 0.000450 NO RMS Force 0.007712 0.000300 NO Maximum Displacement 0.159292 0.001800 NO RMS Displacement 0.051789 0.001200 NO Predicted change in Energy=-7.449275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425644 1.487541 0.223540 2 6 0 -0.132134 1.520675 -0.148966 3 6 0 0.577374 2.783853 -0.418874 4 6 0 -0.177950 4.048995 -0.178312 5 6 0 -1.593916 3.919346 0.208644 6 6 0 -2.178416 2.722287 0.406173 7 1 0 -1.955527 0.552125 0.396921 8 1 0 0.445555 0.606759 -0.285076 9 1 0 -2.140779 4.851997 0.340817 10 1 0 -3.219582 2.628495 0.711455 11 6 0 0.382449 5.271152 -0.280098 12 6 0 1.837228 2.758101 -0.878086 13 1 0 2.382027 1.839224 -1.044025 14 1 0 2.419233 3.638805 -1.104625 15 1 0 1.412861 5.439882 -0.552565 16 1 0 -0.164569 6.188780 -0.117453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346486 0.000000 3 C 2.470871 1.473727 0.000000 4 C 2.877373 2.528906 1.492973 0.000000 5 C 2.437665 2.831662 2.529352 1.473602 0.000000 6 C 1.457608 2.437073 2.877303 2.470555 1.346702 7 H 1.088963 2.135614 3.472999 3.964691 3.391812 8 H 2.129753 1.089721 2.185182 3.499878 3.921279 9 H 3.441618 3.920746 3.498958 2.183347 1.089205 10 H 2.181297 3.391154 3.964676 3.472900 2.135862 11 C 4.223573 3.787885 2.498782 1.348360 2.443823 12 C 3.670726 2.437462 1.341182 2.493398 3.781827 13 H 4.028493 2.687677 2.130707 3.490850 4.658777 14 H 4.601634 3.450976 2.143278 2.787772 4.231872 15 H 4.927519 4.232030 2.787544 2.145999 3.454298 16 H 4.879369 4.668324 3.497837 2.140692 2.701797 6 7 8 9 10 6 C 0.000000 7 H 2.181598 0.000000 8 H 3.440713 2.496658 0.000000 9 H 2.131044 4.304226 5.010280 0.000000 10 H 1.089046 2.451139 4.302757 2.499029 0.000000 11 C 3.677732 5.309775 4.664823 2.632092 4.576183 12 C 4.216159 4.569132 2.629959 4.657753 5.302336 13 H 4.866263 4.748402 2.417622 5.608062 5.923064 14 H 4.925535 5.560644 3.709498 4.935063 6.009585 15 H 4.604538 6.011467 4.936224 3.711078 5.564277 16 H 4.043061 5.936666 5.617768 2.429488 4.764014 11 12 13 14 15 11 C 0.000000 12 C 2.964692 0.000000 13 H 4.044753 1.081054 0.000000 14 H 2.737314 1.079672 1.800986 0.000000 15 H 1.079100 2.734593 3.761058 2.135751 0.000000 16 H 1.080613 4.044171 5.124679 3.762036 1.799571 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850765 -0.720875 -0.025649 2 6 0 0.695508 -1.412002 -0.053034 3 6 0 -0.619808 -0.749425 -0.000050 4 6 0 -0.625956 0.743536 -0.000531 5 6 0 0.683405 1.417798 0.048923 6 6 0 1.844418 0.735720 0.028310 7 1 0 2.821828 -1.213539 -0.038256 8 1 0 0.683401 -2.500721 -0.098161 9 1 0 0.659618 2.506015 0.088757 10 1 0 2.811527 1.236169 0.044861 11 6 0 -1.757141 1.474599 -0.064110 12 6 0 -1.737929 -1.487214 0.065095 13 1 0 -1.728217 -2.568202 0.058182 14 1 0 -2.735061 -1.075944 0.112791 15 1 0 -2.747462 1.048276 -0.108492 16 1 0 -1.765210 2.555128 -0.053398 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1950323 2.3578905 1.3583734 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.5532095892 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000307 -0.000100 -0.006540 Ang= 0.75 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000683 0.000200 0.012502 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874539645505E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 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 0.000063626 -0.000222726 0.000057457 2 6 -0.000233604 -0.000140142 -0.000861438 3 6 -0.004607715 0.004011228 0.001096646 4 6 0.004480158 0.002332638 -0.000166878 5 6 0.000874387 0.000103956 0.000318586 6 6 -0.000326876 0.000392660 0.000059279 7 1 0.000498638 -0.000059120 0.000395319 8 1 -0.000037220 -0.000358356 0.000162229 9 1 -0.000694963 0.000144228 0.000035162 10 1 -0.000000549 0.000407263 -0.000448047 11 6 -0.002991578 -0.005877127 -0.001600290 12 6 0.002892621 -0.000148905 0.000712576 13 1 0.000188883 0.000561519 -0.000629243 14 1 -0.000666588 0.000099036 -0.000284782 15 1 0.000151117 -0.000542447 0.000546982 16 1 0.000409662 -0.000703704 0.000606442 ------------------------------------------------------------------- Cartesian Forces: Max 0.005877127 RMS 0.001616277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007433101 RMS 0.001231989 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 9 ITU= 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00251 0.00864 0.01546 0.01565 Eigenvalues --- 0.02126 0.02146 0.02154 0.02155 0.02155 Eigenvalues --- 0.02158 0.02200 0.02833 0.10652 0.15730 Eigenvalues --- 0.15998 0.16000 0.16001 0.16011 0.16020 Eigenvalues --- 0.16069 0.19831 0.22000 0.23133 0.24420 Eigenvalues --- 0.24997 0.29475 0.33700 0.33718 0.33726 Eigenvalues --- 0.33771 0.37031 0.37200 0.37229 0.37327 Eigenvalues --- 0.40351 0.42280 0.44854 0.45556 0.46122 Eigenvalues --- 0.46818 0.63275 RFO step: Lambda=-1.19100188D-03 EMin= 2.37985897D-03 Quartic linear search produced a step of -0.00278. Iteration 1 RMS(Cart)= 0.04943240 RMS(Int)= 0.00215870 Iteration 2 RMS(Cart)= 0.00216976 RMS(Int)= 0.00112960 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00112959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54449 0.00000 -0.00002 0.01595 0.01589 2.56038 R2 2.75448 0.00068 0.00001 -0.01084 -0.01088 2.74360 R3 2.05784 -0.00013 0.00000 0.00146 0.00146 2.05930 R4 2.78494 0.00024 0.00003 -0.02038 -0.02033 2.76461 R5 2.05928 0.00026 -0.00001 0.00372 0.00371 2.06299 R6 2.82131 -0.00491 0.00007 -0.05131 -0.05119 2.77012 R7 2.53447 0.00233 0.00005 0.01576 0.01581 2.55027 R8 2.78470 -0.00033 0.00002 -0.01985 -0.01980 2.76490 R9 2.54803 -0.00743 -0.00006 -0.03549 -0.03555 2.51249 R10 2.54490 -0.00034 -0.00002 0.01253 0.01248 2.55738 R11 2.05830 0.00048 -0.00001 0.00482 0.00482 2.06312 R12 2.05800 -0.00016 0.00000 0.00108 0.00108 2.05908 R13 2.03920 -0.00008 0.00000 -0.00475 -0.00475 2.03445 R14 2.04206 -0.00071 0.00000 -0.00762 -0.00761 2.03445 R15 2.04290 -0.00029 0.00001 -0.00596 -0.00595 2.03694 R16 2.04028 -0.00022 0.00001 -0.00628 -0.00627 2.03401 A1 2.10591 -0.00025 0.00000 -0.00105 -0.00113 2.10478 A2 2.13251 -0.00024 0.00001 -0.00822 -0.00818 2.12433 A3 2.04476 0.00049 -0.00001 0.00929 0.00932 2.05408 A4 2.13442 -0.00058 0.00001 -0.01156 -0.01162 2.12281 A5 2.12138 0.00001 0.00000 -0.00244 -0.00251 2.11887 A6 2.02723 0.00056 -0.00001 0.01435 0.01427 2.04150 A7 2.04121 0.00057 -0.00002 0.01217 0.01221 2.05341 A8 2.09266 0.00156 -0.00002 0.01650 0.01642 2.10907 A9 2.14919 -0.00213 0.00004 -0.02847 -0.02850 2.12069 A10 2.04192 0.00111 -0.00001 0.01446 0.01450 2.05642 A11 2.14796 -0.00218 0.00004 -0.03039 -0.03044 2.11752 A12 2.09316 0.00107 -0.00003 0.01621 0.01609 2.10925 A13 2.13385 -0.00051 0.00001 -0.01146 -0.01145 2.12240 A14 2.02525 0.00078 -0.00002 0.01761 0.01758 2.04282 A15 2.12399 -0.00026 0.00001 -0.00604 -0.00605 2.11794 A16 2.10650 -0.00034 0.00000 -0.00230 -0.00237 2.10413 A17 2.04419 0.00059 -0.00001 0.01079 0.01081 2.05500 A18 2.13248 -0.00025 0.00001 -0.00848 -0.00843 2.12404 A19 2.16235 -0.00059 0.00002 -0.01676 -0.02220 2.14015 A20 2.15070 0.00016 0.00000 -0.00467 -0.01013 2.14057 A21 1.96990 0.00046 -0.00001 0.02531 0.01976 1.98966 A22 2.14393 0.00121 -0.00001 0.00308 0.00260 2.14654 A23 2.16826 -0.00110 0.00002 -0.02007 -0.02051 2.14775 A24 1.97086 -0.00010 -0.00002 0.01784 0.01735 1.98821 D1 -0.02444 0.00026 -0.00003 0.01864 0.01856 -0.00588 D2 3.13646 -0.00003 0.00000 -0.00433 -0.00432 3.13214 D3 3.11265 0.00032 -0.00003 0.02400 0.02391 3.13657 D4 -0.00963 0.00003 0.00000 0.00103 0.00103 -0.00861 D5 -0.00248 -0.00021 0.00001 -0.01526 -0.01521 -0.01769 D6 -3.13800 -0.00025 0.00002 -0.01734 -0.01732 3.12786 D7 -3.13979 -0.00027 0.00002 -0.02031 -0.02031 3.12309 D8 0.00787 -0.00031 0.00002 -0.02240 -0.02242 -0.01455 D9 0.06548 -0.00013 0.00002 -0.01140 -0.01139 0.05410 D10 -3.05938 -0.00018 0.00001 -0.02362 -0.02386 -3.08324 D11 -3.09443 0.00014 -0.00001 0.01025 0.01037 -3.08407 D12 0.06389 0.00009 -0.00002 -0.00197 -0.00211 0.06178 D13 -0.07834 -0.00003 -0.00001 0.00054 0.00058 -0.07776 D14 3.04500 0.00011 -0.00003 0.01838 0.01824 3.06324 D15 3.04593 0.00006 0.00000 0.01368 0.01362 3.05955 D16 -0.11392 0.00020 -0.00002 0.03153 0.03128 -0.08264 D17 -0.02546 0.00047 0.00007 0.09393 0.09396 0.06850 D18 3.13474 -0.00038 0.00000 0.03305 0.03301 -3.11543 D19 3.13395 0.00040 0.00006 0.08047 0.08057 -3.06867 D20 0.01096 -0.00046 -0.00001 0.01959 0.01962 0.03058 D21 0.05678 0.00000 0.00000 0.00103 0.00109 0.05787 D22 -3.09980 0.00017 -0.00001 0.00950 0.00964 -3.09016 D23 -3.06716 -0.00010 0.00002 -0.01571 -0.01597 -3.08313 D24 0.05944 0.00007 0.00001 -0.00724 -0.00742 0.05202 D25 0.01246 -0.00056 -0.00006 -0.06901 -0.06862 -0.05615 D26 3.12915 0.00053 0.00007 0.13813 0.13788 -3.01616 D27 3.13529 -0.00042 -0.00008 -0.05070 -0.05046 3.08483 D28 -0.03121 0.00067 0.00005 0.15643 0.15603 0.12483 D29 -0.01540 0.00014 0.00000 0.00581 0.00577 -0.00963 D30 3.11981 0.00019 0.00000 0.00807 0.00804 3.12786 D31 -3.14116 -0.00004 0.00001 -0.00333 -0.00335 3.13868 D32 -0.00595 0.00001 0.00000 -0.00107 -0.00108 -0.00702 Item Value Threshold Converged? Maximum Force 0.007433 0.000450 NO RMS Force 0.001232 0.000300 NO Maximum Displacement 0.201914 0.001800 NO RMS Displacement 0.050542 0.001200 NO Predicted change in Energy=-6.414510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429189 1.492781 0.237261 2 6 0 -0.130522 1.526852 -0.147508 3 6 0 0.556563 2.789769 -0.418129 4 6 0 -0.188602 4.031707 -0.192003 5 6 0 -1.596247 3.923256 0.192066 6 6 0 -2.183806 2.722227 0.401218 7 1 0 -1.943687 0.552665 0.434740 8 1 0 0.451729 0.611085 -0.266386 9 1 0 -2.152146 4.855578 0.309020 10 1 0 -3.228572 2.640155 0.699545 11 6 0 0.391017 5.220352 -0.329366 12 6 0 1.829962 2.802702 -0.864857 13 1 0 2.378042 1.905201 -1.101453 14 1 0 2.376969 3.710403 -1.052990 15 1 0 1.436407 5.333033 -0.560661 16 1 0 -0.099710 6.140252 -0.061028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354896 0.000000 3 C 2.460676 1.462970 0.000000 4 C 2.858228 2.505924 1.465884 0.000000 5 C 2.436628 2.829560 2.508330 1.463125 0.000000 6 C 1.451849 2.438442 2.861034 2.459164 1.353307 7 H 1.089736 2.139070 3.461686 3.946753 3.397129 8 H 2.137499 1.091686 2.186477 3.480835 3.921079 9 H 3.440380 3.921198 3.483305 2.187530 1.091754 10 H 2.183564 3.399243 3.949534 3.460157 2.137374 11 C 4.186765 3.734571 2.437831 1.329550 2.429726 12 C 3.681388 2.446606 1.349547 2.457191 3.756545 13 H 4.056754 2.710360 2.137096 3.454966 4.641197 14 H 4.590145 3.446056 2.136468 2.725196 4.169162 15 H 4.857557 4.136784 2.694928 2.114241 3.427982 16 H 4.843085 4.614313 3.432776 2.114478 2.686774 6 7 8 9 10 6 C 0.000000 7 H 2.183067 0.000000 8 H 3.442189 2.496599 0.000000 9 H 2.135577 4.309793 5.012681 0.000000 10 H 1.089619 2.465495 4.312164 2.493853 0.000000 11 C 3.661161 5.274657 4.610097 2.647315 4.562620 12 C 4.209484 4.581708 2.657232 4.631356 5.297408 13 H 4.871962 4.781902 2.466324 5.587196 5.934464 14 H 4.887933 5.554522 3.732434 4.866146 5.969832 15 H 4.565903 5.938669 4.832493 3.723174 5.531884 16 H 4.029891 5.904843 5.560390 2.449452 4.755936 11 12 13 14 15 11 C 0.000000 12 C 2.863973 0.000000 13 H 3.941397 1.077905 0.000000 14 H 2.597611 1.076351 1.805853 0.000000 15 H 1.076585 2.578758 3.595715 1.939065 0.000000 16 H 1.076584 3.938148 5.015715 3.608613 1.805793 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838363 -0.749469 -0.031960 2 6 0 0.662141 -1.421787 -0.047258 3 6 0 -0.621909 -0.722564 0.003612 4 6 0 -0.598937 0.743138 0.002102 5 6 0 0.704642 1.405765 0.050499 6 6 0 1.859721 0.700952 0.028773 7 1 0 2.795676 -1.269060 -0.065139 8 1 0 0.630586 -2.511665 -0.101544 9 1 0 0.705609 2.496450 0.098788 10 1 0 2.831437 1.193390 0.052023 11 6 0 -1.722868 1.452014 -0.042380 12 6 0 -1.782295 -1.409684 0.055055 13 1 0 -1.825323 -2.484569 0.123253 14 1 0 -2.747000 -0.932549 0.069853 15 1 0 -2.693908 0.995459 -0.129990 16 1 0 -1.730218 2.522356 -0.157908 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3014025 2.3582541 1.3773212 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2956230774 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000702 0.000110 0.009631 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.897135827053E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0036 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 0.008836573 -0.003859209 -0.002300981 2 6 -0.009959178 -0.006528448 0.002858066 3 6 0.014900391 -0.009277879 -0.006013409 4 6 -0.010366170 -0.004744449 0.000910713 5 6 -0.010795079 -0.006263237 0.003511206 6 6 -0.000148826 0.008368874 -0.000280309 7 1 0.000307083 0.000647697 -0.000013020 8 1 -0.000743549 0.000946031 -0.000232700 9 1 0.000707033 -0.000859450 -0.000120133 10 1 0.000495867 -0.000194519 -0.000401791 11 6 0.008066629 0.018719052 0.011276288 12 6 -0.005953251 -0.005091694 -0.000726032 13 1 0.001620698 -0.000132620 0.001821079 14 1 0.002041050 0.000921221 -0.000950729 15 1 0.002071495 0.003481663 -0.004173582 16 1 -0.001080765 0.003866969 -0.005164665 ------------------------------------------------------------------- Cartesian Forces: Max 0.018719052 RMS 0.005877707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027053375 RMS 0.004968349 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 10 9 DE= 2.26D-03 DEPred=-6.41D-04 R=-3.52D+00 Trust test=-3.52D+00 RLast= 2.89D-01 DXMaxT set to 3.00D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82084. Iteration 1 RMS(Cart)= 0.04228706 RMS(Int)= 0.00128017 Iteration 2 RMS(Cart)= 0.00139981 RMS(Int)= 0.00016632 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00016631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56038 -0.00736 -0.01304 0.00000 -0.01304 2.54734 R2 2.74360 0.00406 0.00893 0.00000 0.00894 2.75254 R3 2.05930 -0.00071 -0.00120 0.00000 -0.00120 2.05810 R4 2.76461 0.00639 0.01669 0.00000 0.01668 2.78129 R5 2.06299 -0.00116 -0.00305 0.00000 -0.00305 2.05994 R6 2.77012 0.02138 0.04202 0.00000 0.04201 2.81213 R7 2.55027 -0.00225 -0.01297 0.00000 -0.01297 2.53730 R8 2.76490 0.00820 0.01625 0.00000 0.01625 2.78115 R9 2.51249 0.02705 0.02918 0.00000 0.02918 2.54166 R10 2.55738 -0.00536 -0.01025 0.00000 -0.01024 2.54714 R11 2.06312 -0.00111 -0.00395 0.00000 -0.00395 2.05916 R12 2.05908 -0.00057 -0.00089 0.00000 -0.00089 2.05819 R13 2.03445 0.00327 0.00390 0.00000 0.00390 2.03835 R14 2.03445 0.00251 0.00625 0.00000 0.00625 2.04070 R15 2.03694 0.00053 0.00488 0.00000 0.00488 2.04183 R16 2.03401 0.00198 0.00515 0.00000 0.00515 2.03916 A1 2.10478 0.00220 0.00093 0.00000 0.00094 2.10572 A2 2.12433 -0.00103 0.00672 0.00000 0.00671 2.13104 A3 2.05408 -0.00117 -0.00765 0.00000 -0.00766 2.04642 A4 2.12281 0.00198 0.00954 0.00000 0.00955 2.13235 A5 2.11887 -0.00101 0.00206 0.00000 0.00207 2.12094 A6 2.04150 -0.00097 -0.01171 0.00000 -0.01170 2.02980 A7 2.05341 -0.00298 -0.01002 0.00000 -0.01003 2.04338 A8 2.10907 -0.00469 -0.01347 0.00000 -0.01346 2.09561 A9 2.12069 0.00767 0.02339 0.00000 0.02340 2.14410 A10 2.05642 -0.00550 -0.01190 0.00000 -0.01191 2.04451 A11 2.11752 0.00912 0.02499 0.00000 0.02500 2.14252 A12 2.10925 -0.00361 -0.01321 0.00000 -0.01319 2.09605 A13 2.12240 0.00200 0.00940 0.00000 0.00940 2.13180 A14 2.04282 -0.00117 -0.01443 0.00000 -0.01443 2.02840 A15 2.11794 -0.00083 0.00497 0.00000 0.00497 2.12291 A16 2.10413 0.00228 0.00194 0.00000 0.00195 2.10609 A17 2.05500 -0.00138 -0.00888 0.00000 -0.00888 2.04612 A18 2.12404 -0.00091 0.00692 0.00000 0.00692 2.13096 A19 2.14015 0.00300 0.01822 0.00000 0.01903 2.15918 A20 2.14057 0.00175 0.00832 0.00000 0.00913 2.14969 A21 1.98966 -0.00353 -0.01622 0.00000 -0.01541 1.97426 A22 2.14654 0.00010 -0.00214 0.00000 -0.00207 2.14447 A23 2.14775 0.00140 0.01684 0.00000 0.01691 2.16466 A24 1.98821 -0.00144 -0.01424 0.00000 -0.01417 1.97404 D1 -0.00588 0.00001 -0.01523 0.00000 -0.01523 -0.02110 D2 3.13214 0.00031 0.00355 0.00000 0.00355 3.13568 D3 3.13657 -0.00018 -0.01963 0.00000 -0.01962 3.11695 D4 -0.00861 0.00012 -0.00084 0.00000 -0.00084 -0.00945 D5 -0.01769 -0.00029 0.01248 0.00000 0.01248 -0.00521 D6 3.12786 -0.00033 0.01422 0.00000 0.01422 -3.14111 D7 3.12309 -0.00010 0.01667 0.00000 0.01667 3.13976 D8 -0.01455 -0.00015 0.01841 0.00000 0.01841 0.00386 D9 0.05410 0.00021 0.00935 0.00000 0.00935 0.06345 D10 -3.08324 0.00012 0.01959 0.00000 0.01962 -3.06361 D11 -3.08407 -0.00008 -0.00851 0.00000 -0.00853 -3.09259 D12 0.06178 -0.00017 0.00173 0.00000 0.00175 0.06353 D13 -0.07776 -0.00011 -0.00048 0.00000 -0.00048 -0.07825 D14 3.06324 0.00020 -0.01497 0.00000 -0.01496 3.04828 D15 3.05955 -0.00005 -0.01118 0.00000 -0.01117 3.04838 D16 -0.08264 0.00026 -0.02567 0.00000 -0.02564 -0.10828 D17 0.06850 -0.00192 -0.07712 0.00000 -0.07712 -0.00862 D18 -3.11543 -0.00014 -0.02710 0.00000 -0.02709 3.14066 D19 -3.06867 -0.00199 -0.06613 0.00000 -0.06614 -3.13481 D20 0.03058 -0.00020 -0.01611 0.00000 -0.01611 0.01447 D21 0.05787 0.00017 -0.00089 0.00000 -0.00090 0.05697 D22 -3.09016 0.00012 -0.00791 0.00000 -0.00794 -3.09810 D23 -3.08313 -0.00015 0.01311 0.00000 0.01315 -3.06998 D24 0.05202 -0.00020 0.00609 0.00000 0.00612 0.05814 D25 -0.05615 0.00317 0.05632 0.00000 0.05631 0.00016 D26 -3.01616 -0.00509 -0.11317 0.00000 -0.11318 -3.12934 D27 3.08483 0.00349 0.04142 0.00000 0.04143 3.12626 D28 0.12483 -0.00477 -0.12808 0.00000 -0.12806 -0.00324 D29 -0.00963 -0.00008 -0.00474 0.00000 -0.00473 -0.01436 D30 3.12786 -0.00003 -0.00660 0.00000 -0.00660 3.12126 D31 3.13868 -0.00003 0.00275 0.00000 0.00275 3.14143 D32 -0.00702 0.00002 0.00088 0.00000 0.00089 -0.00614 Item Value Threshold Converged? Maximum Force 0.027053 0.000450 NO RMS Force 0.004968 0.000300 NO Maximum Displacement 0.166972 0.001800 NO RMS Displacement 0.041660 0.001200 NO Predicted change in Energy=-1.888444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426318 1.488394 0.225991 2 6 0 -0.131868 1.521696 -0.148683 3 6 0 0.573638 2.784844 -0.418699 4 6 0 -0.179865 4.045835 -0.180742 5 6 0 -1.594357 3.920002 0.205709 6 6 0 -2.179414 2.722220 0.405280 7 1 0 -1.953481 0.552085 0.403662 8 1 0 0.446622 0.607414 -0.281721 9 1 0 -2.142838 4.852616 0.335177 10 1 0 -3.221238 2.630542 0.709323 11 6 0 0.384087 5.262078 -0.288959 12 6 0 1.836013 2.765956 -0.875695 13 1 0 2.381337 1.850450 -1.054379 14 1 0 2.411971 3.651638 -1.095346 15 1 0 1.417375 5.421391 -0.554324 16 1 0 -0.153452 6.180855 -0.107125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347996 0.000000 3 C 2.469055 1.471798 0.000000 4 C 2.873949 2.524799 1.488116 0.000000 5 C 2.437492 2.831314 2.525603 1.471722 0.000000 6 C 1.456581 2.437331 2.874397 2.468516 1.347887 7 H 1.089102 2.136236 3.470997 3.961506 3.392790 8 H 2.131150 1.090073 2.185428 3.496486 3.921278 9 H 3.441412 3.920861 3.496177 2.184109 1.089662 10 H 2.181709 3.392629 3.961985 3.470622 2.136136 11 C 4.217040 3.778405 2.487860 1.344990 2.441333 12 C 3.672694 2.439115 1.342681 2.486928 3.777393 13 H 4.033444 2.691572 2.131890 3.484639 4.655858 14 H 4.599785 3.450208 2.142114 2.776600 4.220833 15 H 4.915684 4.215723 2.771582 2.140770 3.449979 16 H 4.873433 4.659395 3.486923 2.136452 2.699172 6 7 8 9 10 6 C 0.000000 7 H 2.181866 0.000000 8 H 3.440994 2.496659 0.000000 9 H 2.131862 4.305243 5.010749 0.000000 10 H 1.089149 2.453696 4.304465 2.498108 0.000000 11 C 3.674831 5.303582 4.655089 2.634873 4.573829 12 C 4.215028 4.571460 2.634865 4.653130 5.301548 13 H 4.867344 4.754186 2.425956 5.604643 5.925204 14 H 4.918995 5.559804 3.713742 4.922909 6.002709 15 H 4.598180 5.999213 4.918439 3.713467 5.558991 16 H 4.040945 5.931616 5.608370 2.432593 4.762627 11 12 13 14 15 11 C 0.000000 12 C 2.946688 0.000000 13 H 4.026671 1.080490 0.000000 14 H 2.712211 1.079077 1.801914 0.000000 15 H 1.078649 2.707373 3.732411 2.100941 0.000000 16 H 1.079891 4.026190 5.106354 3.735628 1.801186 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848454 -0.726438 -0.026778 2 6 0 0.689259 -1.413986 -0.052030 3 6 0 -0.620384 -0.744466 0.000584 4 6 0 -0.620900 0.743650 -0.000070 5 6 0 0.687584 1.415518 0.049210 6 6 0 1.847409 0.729096 0.028410 7 1 0 2.817027 -1.224176 -0.043061 8 1 0 0.673442 -2.502940 -0.098800 9 1 0 0.668474 2.504227 0.090558 10 1 0 2.815462 1.227897 0.046171 11 6 0 -1.750664 1.470984 -0.060227 12 6 0 -1.746410 -1.473110 0.063311 13 1 0 -1.746107 -2.553579 0.069955 14 1 0 -2.738063 -1.049690 0.105103 15 1 0 -2.738093 1.039981 -0.112215 16 1 0 -1.758222 2.550783 -0.072176 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136064 2.3578834 1.3616828 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6815514009 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000123 0.000019 0.001836 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000580 -0.000090 -0.007794 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873471394684E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0035 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 0.001672798 -0.000867471 -0.000374661 2 6 -0.002020293 -0.001247953 -0.000208455 3 6 -0.001158373 0.001814723 -0.000198691 4 6 0.002165142 0.001111693 -0.000070431 5 6 -0.001180954 -0.001070500 0.000879979 6 6 -0.000276969 0.001840305 0.000005871 7 1 0.000466837 0.000070106 0.000324629 8 1 -0.000163743 -0.000119972 0.000095578 9 1 -0.000444467 -0.000039285 0.000003562 10 1 0.000089967 0.000299766 -0.000442772 11 6 -0.001150435 -0.001654082 0.000817585 12 6 0.001214246 -0.000921922 0.000490530 13 1 0.000440867 0.000466097 -0.000175005 14 1 -0.000215156 0.000210329 -0.000406391 15 1 0.000381720 0.000110983 -0.000272383 16 1 0.000178812 -0.000002816 -0.000468945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002165142 RMS 0.000867249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651415 RMS 0.000501335 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 10 9 11 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00300 0.01421 0.01557 0.01591 Eigenvalues --- 0.02094 0.02137 0.02155 0.02155 0.02155 Eigenvalues --- 0.02158 0.02188 0.04373 0.13442 0.15469 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16030 Eigenvalues --- 0.16104 0.21574 0.21999 0.24370 0.24534 Eigenvalues --- 0.25025 0.29836 0.33685 0.33718 0.33726 Eigenvalues --- 0.33772 0.37083 0.37194 0.37230 0.37324 Eigenvalues --- 0.42082 0.43853 0.45142 0.45636 0.46286 Eigenvalues --- 0.55625 0.67835 RFO step: Lambda=-2.43168128D-04 EMin= 2.39260868D-03 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.02232789 RMS(Int)= 0.00129293 Iteration 2 RMS(Cart)= 0.00109988 RMS(Int)= 0.00078169 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00078169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54734 -0.00136 -0.00001 -0.00115 -0.00116 2.54618 R2 2.75254 0.00128 0.00000 0.00137 0.00136 2.75390 R3 2.05810 -0.00023 0.00000 -0.00062 -0.00062 2.05748 R4 2.78129 0.00130 0.00001 0.00024 0.00025 2.78155 R5 2.05994 0.00000 0.00000 0.00035 0.00035 2.06029 R6 2.81213 -0.00057 0.00002 -0.00785 -0.00783 2.80431 R7 2.53730 0.00139 -0.00001 0.01207 0.01207 2.54937 R8 2.78115 0.00115 0.00001 -0.00043 -0.00041 2.78074 R9 2.54166 -0.00165 0.00001 -0.01635 -0.01633 2.52533 R10 2.54714 -0.00127 0.00000 -0.00141 -0.00142 2.54572 R11 2.05916 0.00019 0.00000 0.00107 0.00107 2.06023 R12 2.05819 -0.00023 0.00000 -0.00066 -0.00066 2.05753 R13 2.03835 0.00045 0.00000 0.00038 0.00038 2.03873 R14 2.04070 -0.00017 0.00000 -0.00185 -0.00184 2.03885 R15 2.04183 -0.00014 0.00000 -0.00125 -0.00125 2.04058 R16 2.03916 0.00014 0.00000 -0.00041 -0.00041 2.03875 A1 2.10572 0.00017 0.00000 0.00069 0.00067 2.10640 A2 2.13104 -0.00037 0.00000 -0.00370 -0.00369 2.12734 A3 2.04642 0.00020 0.00000 0.00302 0.00302 2.04944 A4 2.13235 -0.00015 0.00000 -0.00242 -0.00243 2.12992 A5 2.12094 -0.00015 0.00000 -0.00168 -0.00169 2.11925 A6 2.02980 0.00030 -0.00001 0.00423 0.00421 2.03401 A7 2.04338 -0.00002 0.00000 0.00145 0.00145 2.04483 A8 2.09561 0.00055 -0.00001 0.00481 0.00479 2.10040 A9 2.14410 -0.00054 0.00001 -0.00615 -0.00615 2.13794 A10 2.04451 0.00000 -0.00001 0.00235 0.00233 2.04684 A11 2.14252 -0.00036 0.00001 -0.00546 -0.00548 2.13705 A12 2.09605 0.00037 -0.00001 0.00327 0.00324 2.09929 A13 2.13180 -0.00010 0.00000 -0.00240 -0.00240 2.12939 A14 2.02840 0.00045 -0.00001 0.00562 0.00561 2.03400 A15 2.12291 -0.00035 0.00000 -0.00314 -0.00314 2.11977 A16 2.10609 0.00010 0.00000 0.00012 0.00011 2.10620 A17 2.04612 0.00025 0.00000 0.00348 0.00348 2.04960 A18 2.13096 -0.00035 0.00000 -0.00358 -0.00358 2.12739 A19 2.15918 -0.00011 0.00001 -0.00280 -0.00592 2.15327 A20 2.14969 0.00031 0.00000 0.00096 -0.00216 2.14754 A21 1.97426 -0.00019 -0.00001 0.00328 0.00012 1.97438 A22 2.14447 0.00100 0.00000 0.00690 0.00471 2.14918 A23 2.16466 -0.00068 0.00001 -0.00725 -0.00943 2.15523 A24 1.97404 -0.00032 -0.00001 0.00112 -0.00109 1.97295 D1 -0.02110 0.00021 -0.00001 0.01146 0.01145 -0.00966 D2 3.13568 0.00002 0.00000 0.00043 0.00043 3.13611 D3 3.11695 0.00023 -0.00001 0.01309 0.01307 3.13001 D4 -0.00945 0.00004 0.00000 0.00205 0.00205 -0.00740 D5 -0.00521 -0.00022 0.00001 -0.01293 -0.01292 -0.01813 D6 -3.14111 -0.00026 0.00001 -0.01521 -0.01520 3.12687 D7 3.13976 -0.00024 0.00001 -0.01447 -0.01446 3.12530 D8 0.00386 -0.00028 0.00001 -0.01674 -0.01674 -0.01288 D9 0.06345 -0.00007 0.00000 -0.00268 -0.00268 0.06077 D10 -3.06361 -0.00014 0.00001 -0.01117 -0.01121 -3.07482 D11 -3.09259 0.00010 0.00000 0.00777 0.00778 -3.08481 D12 0.06353 0.00004 0.00000 -0.00073 -0.00074 0.06279 D13 -0.07825 -0.00004 0.00000 -0.00476 -0.00476 -0.08300 D14 3.04828 0.00012 -0.00001 0.00784 0.00781 3.05610 D15 3.04838 0.00003 0.00000 0.00409 0.00407 3.05244 D16 -0.10828 0.00020 -0.00001 0.01669 0.01664 -0.09164 D17 -0.00862 0.00004 -0.00003 0.08094 0.08080 0.07218 D18 3.14066 -0.00035 -0.00001 -0.05093 -0.05084 3.08983 D19 -3.13481 -0.00003 -0.00003 0.07186 0.07173 -3.06308 D20 0.01447 -0.00042 -0.00001 -0.06000 -0.05990 -0.04543 D21 0.05697 0.00004 0.00000 0.00318 0.00317 0.06014 D22 -3.09810 0.00017 0.00000 0.01028 0.01029 -3.08780 D23 -3.06998 -0.00012 0.00001 -0.00899 -0.00903 -3.07901 D24 0.05814 0.00001 0.00000 -0.00189 -0.00191 0.05623 D25 0.00016 0.00006 0.00002 0.06638 0.06624 0.06640 D26 -3.12934 -0.00043 -0.00005 -0.09104 -0.09091 3.06294 D27 3.12626 0.00023 0.00002 0.07933 0.07917 -3.07776 D28 -0.00324 -0.00026 -0.00006 -0.07810 -0.07798 -0.08122 D29 -0.01436 0.00010 0.00000 0.00545 0.00544 -0.00892 D30 3.12126 0.00015 0.00000 0.00786 0.00784 3.12910 D31 3.14143 -0.00004 0.00000 -0.00210 -0.00210 3.13933 D32 -0.00614 0.00001 0.00000 0.00031 0.00031 -0.00583 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.080187 0.001800 NO RMS Displacement 0.022540 0.001200 NO Predicted change in Energy=-1.251288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.428727 1.489300 0.223886 2 6 0 -0.133843 1.520662 -0.147233 3 6 0 0.575304 2.785350 -0.400727 4 6 0 -0.173105 4.042836 -0.154159 5 6 0 -1.591393 3.921415 0.218717 6 6 0 -2.181556 2.724344 0.401762 7 1 0 -1.953880 0.552046 0.400498 8 1 0 0.442089 0.604348 -0.278872 9 1 0 -2.143017 4.853093 0.346337 10 1 0 -3.228190 2.636918 0.688809 11 6 0 0.395767 5.247652 -0.257234 12 6 0 1.849079 2.775273 -0.844998 13 1 0 2.379966 1.868762 -1.094852 14 1 0 2.400743 3.669172 -1.091072 15 1 0 1.413652 5.397524 -0.581837 16 1 0 -0.154681 6.169320 -0.149558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347382 0.000000 3 C 2.466987 1.471932 0.000000 4 C 2.870549 2.522489 1.483975 0.000000 5 C 2.437554 2.832312 2.523674 1.471503 0.000000 6 C 1.457300 2.437904 2.871930 2.466038 1.347136 7 H 1.088772 2.133252 3.467907 3.957831 3.393684 8 H 2.129756 1.090256 2.188462 3.495314 3.922446 9 H 3.440974 3.922434 3.496131 2.188051 1.090229 10 H 2.184318 3.394109 3.959253 3.467094 2.133078 11 C 4.205409 3.766038 2.473005 1.336347 2.436030 12 C 3.679708 2.448041 1.349067 2.484593 3.779151 13 H 4.048358 2.708946 2.139801 3.482768 4.659457 14 H 4.598456 3.454136 2.142417 2.764439 4.209077 15 H 4.899237 4.196866 2.749379 2.129762 3.442395 16 H 4.864693 4.648705 3.470910 2.126568 2.693110 6 7 8 9 10 6 C 0.000000 7 H 2.184198 0.000000 8 H 3.441099 2.490973 0.000000 9 H 2.129819 4.305545 5.012534 0.000000 10 H 1.088798 2.460423 4.305659 2.491248 0.000000 11 C 3.666600 5.291708 4.643586 2.639205 4.565522 12 C 4.219363 4.577827 2.648214 4.655475 5.305692 13 H 4.876408 4.769909 2.453555 5.607195 5.934890 14 H 4.911081 5.559137 3.726814 4.910557 5.993197 15 H 4.586816 5.981966 4.900027 3.715887 5.548169 16 H 4.034852 5.923972 5.598372 2.435538 4.756803 11 12 13 14 15 11 C 0.000000 12 C 2.927497 0.000000 13 H 4.006938 1.079829 0.000000 14 H 2.684551 1.078861 1.800534 0.000000 15 H 1.078851 2.671151 3.694470 2.054475 0.000000 16 H 1.078915 4.002279 5.080631 3.696942 1.800612 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842241 -0.740897 -0.024866 2 6 0 0.678484 -1.419561 -0.047717 3 6 0 -0.624651 -0.736566 -0.003659 4 6 0 -0.612361 0.747332 -0.012421 5 6 0 0.699671 1.411181 0.044161 6 6 0 1.853046 0.715206 0.033209 7 1 0 2.804909 -1.249040 -0.046871 8 1 0 0.656365 -2.508514 -0.096198 9 1 0 0.692926 2.500446 0.089494 10 1 0 2.823040 1.208834 0.063615 11 6 0 -1.732812 1.473209 -0.071684 12 6 0 -1.767423 -1.451581 0.049333 13 1 0 -1.786923 -2.528427 0.127132 14 1 0 -2.746043 -1.004614 0.129737 15 1 0 -2.721276 1.041175 -0.057352 16 1 0 -1.740164 2.550200 -0.007688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2320537 2.3568807 1.3646180 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8003315323 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000153 0.000064 0.004324 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.882644719941E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0036 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 0.000617519 -0.000655384 -0.000176864 2 6 -0.000268185 -0.000657738 0.000129868 3 6 0.007969904 -0.002121577 -0.000308124 4 6 -0.002924949 -0.006601864 0.002607699 5 6 -0.001726869 -0.000834635 0.001205425 6 6 -0.000500853 0.000685045 0.000126596 7 1 -0.000079918 0.000104183 0.000206132 8 1 0.000069918 0.000252586 -0.000125030 9 1 0.000227046 -0.000031846 0.000098407 10 1 -0.000036190 -0.000200055 -0.000253221 11 6 0.000257273 0.008705127 -0.010412859 12 6 -0.009210215 -0.001342520 -0.005843509 13 1 0.001089664 0.000179864 0.003298199 14 1 0.001252703 0.000293396 0.002464388 15 1 0.002138497 0.000958561 0.003367896 16 1 0.001124655 0.001266859 0.003614997 ------------------------------------------------------------------- Cartesian Forces: Max 0.010412859 RMS 0.003202368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011617882 RMS 0.001979026 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 DE= 9.17D-04 DEPred=-1.25D-04 R=-7.33D+00 Trust test=-7.33D+00 RLast= 2.14D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89448. Iteration 1 RMS(Cart)= 0.02035060 RMS(Int)= 0.00082706 Iteration 2 RMS(Cart)= 0.00086654 RMS(Int)= 0.00007366 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 -0.00022 0.00104 0.00000 0.00104 2.54722 R2 2.75390 0.00058 -0.00122 0.00000 -0.00122 2.75268 R3 2.05748 -0.00002 0.00056 0.00000 0.00056 2.05804 R4 2.78155 0.00037 -0.00023 0.00000 -0.00023 2.78132 R5 2.06029 -0.00016 -0.00031 0.00000 -0.00031 2.05998 R6 2.80431 0.00356 0.00700 0.00000 0.00700 2.81130 R7 2.54937 -0.00645 -0.01079 0.00000 -0.01079 2.53857 R8 2.78074 0.00205 0.00037 0.00000 0.00037 2.78111 R9 2.52533 0.01162 0.01461 0.00000 0.01461 2.53994 R10 2.54572 0.00010 0.00127 0.00000 0.00127 2.54699 R11 2.06023 -0.00013 -0.00096 0.00000 -0.00096 2.05928 R12 2.05753 -0.00002 0.00059 0.00000 0.00059 2.05812 R13 2.03873 0.00114 -0.00034 0.00000 -0.00034 2.03839 R14 2.03885 0.00087 0.00165 0.00000 0.00165 2.04050 R15 2.04058 -0.00038 0.00112 0.00000 0.00112 2.04170 R16 2.03875 0.00032 0.00036 0.00000 0.00036 2.03912 A1 2.10640 0.00021 -0.00060 0.00000 -0.00060 2.10580 A2 2.12734 0.00006 0.00330 0.00000 0.00330 2.13065 A3 2.04944 -0.00028 -0.00270 0.00000 -0.00271 2.04674 A4 2.12992 0.00035 0.00218 0.00000 0.00218 2.13210 A5 2.11925 0.00006 0.00151 0.00000 0.00152 2.12076 A6 2.03401 -0.00040 -0.00377 0.00000 -0.00377 2.03025 A7 2.04483 0.00014 -0.00129 0.00000 -0.00129 2.04354 A8 2.10040 -0.00134 -0.00428 0.00000 -0.00428 2.09611 A9 2.13794 0.00120 0.00551 0.00000 0.00551 2.14345 A10 2.04684 -0.00142 -0.00209 0.00000 -0.00209 2.04476 A11 2.13705 0.00179 0.00490 0.00000 0.00490 2.14195 A12 2.09929 -0.00037 -0.00290 0.00000 -0.00289 2.09640 A13 2.12939 0.00049 0.00215 0.00000 0.00215 2.13154 A14 2.03400 -0.00040 -0.00502 0.00000 -0.00501 2.02899 A15 2.11977 -0.00009 0.00281 0.00000 0.00281 2.12258 A16 2.10620 0.00023 -0.00009 0.00000 -0.00009 2.10610 A17 2.04960 -0.00032 -0.00311 0.00000 -0.00311 2.04648 A18 2.12739 0.00009 0.00320 0.00000 0.00320 2.13058 A19 2.15327 0.00099 0.00529 0.00000 0.00559 2.15885 A20 2.14754 0.00093 0.00193 0.00000 0.00223 2.14976 A21 1.97438 -0.00119 -0.00011 0.00000 0.00019 1.97456 A22 2.14918 0.00025 -0.00421 0.00000 -0.00401 2.14517 A23 2.15523 0.00036 0.00843 0.00000 0.00864 2.16387 A24 1.97295 -0.00011 0.00097 0.00000 0.00118 1.97413 D1 -0.00966 -0.00006 -0.01024 0.00000 -0.01024 -0.01989 D2 3.13611 -0.00003 -0.00038 0.00000 -0.00038 3.13573 D3 3.13001 0.00001 -0.01169 0.00000 -0.01169 3.11833 D4 -0.00740 0.00004 -0.00183 0.00000 -0.00183 -0.00923 D5 -0.01813 -0.00008 0.01156 0.00000 0.01156 -0.00657 D6 3.12687 -0.00006 0.01360 0.00000 0.01360 3.14047 D7 3.12530 -0.00015 0.01293 0.00000 0.01293 3.13823 D8 -0.01288 -0.00012 0.01497 0.00000 0.01497 0.00209 D9 0.06077 0.00006 0.00240 0.00000 0.00240 0.06316 D10 -3.07482 -0.00016 0.01002 0.00000 0.01003 -3.06479 D11 -3.08481 0.00003 -0.00696 0.00000 -0.00696 -3.09177 D12 0.06279 -0.00019 0.00066 0.00000 0.00067 0.06345 D13 -0.08300 0.00013 0.00425 0.00000 0.00425 -0.07875 D14 3.05610 -0.00032 -0.00699 0.00000 -0.00699 3.04911 D15 3.05244 0.00035 -0.00364 0.00000 -0.00364 3.04881 D16 -0.09164 -0.00011 -0.01488 0.00000 -0.01488 -0.10652 D17 0.07218 -0.00284 -0.07227 0.00000 -0.07227 -0.00009 D18 3.08983 0.00246 0.04547 0.00000 0.04547 3.13530 D19 -3.06308 -0.00307 -0.06416 0.00000 -0.06416 -3.12724 D20 -0.04543 0.00223 0.05358 0.00000 0.05358 0.00815 D21 0.06014 -0.00025 -0.00284 0.00000 -0.00284 0.05730 D22 -3.08780 -0.00022 -0.00921 0.00000 -0.00921 -3.09701 D23 -3.07901 0.00020 0.00808 0.00000 0.00808 -3.07093 D24 0.05623 0.00023 0.00171 0.00000 0.00171 0.05794 D25 0.06640 -0.00306 -0.05925 0.00000 -0.05925 0.00715 D26 3.06294 0.00351 0.08132 0.00000 0.08132 -3.13893 D27 -3.07776 -0.00353 -0.07081 0.00000 -0.07081 3.13461 D28 -0.08122 0.00304 0.06976 0.00000 0.06976 -0.01147 D29 -0.00892 0.00018 -0.00486 0.00000 -0.00486 -0.01378 D30 3.12910 0.00015 -0.00702 0.00000 -0.00702 3.12209 D31 3.13933 0.00015 0.00188 0.00000 0.00188 3.14121 D32 -0.00583 0.00012 -0.00028 0.00000 -0.00028 -0.00610 Item Value Threshold Converged? Maximum Force 0.011618 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.071755 0.001800 NO RMS Displacement 0.020186 0.001200 NO Predicted change in Energy=-1.811990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426592 1.488462 0.225781 2 6 0 -0.132094 1.521566 -0.148514 3 6 0 0.573794 2.784887 -0.416792 4 6 0 -0.179173 4.045511 -0.177930 5 6 0 -1.594074 3.920130 0.207083 6 6 0 -2.179671 2.722413 0.404914 7 1 0 -1.953538 0.552050 0.403341 8 1 0 0.446133 0.607074 -0.281398 9 1 0 -2.142895 4.852640 0.336357 10 1 0 -3.222017 2.631170 0.707161 11 6 0 0.385299 5.260551 -0.285604 12 6 0 1.837378 2.766941 -0.872463 13 1 0 2.381275 1.852181 -1.058737 14 1 0 2.410915 3.653465 -1.094920 15 1 0 1.417105 5.419071 -0.557223 16 1 0 -0.153636 6.179904 -0.111587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347931 0.000000 3 C 2.468838 1.471812 0.000000 4 C 2.873592 2.524555 1.487678 0.000000 5 C 2.437500 2.831420 2.525400 1.471699 0.000000 6 C 1.456657 2.437393 2.874139 2.468255 1.347808 7 H 1.089067 2.135922 3.470675 3.961125 3.392888 8 H 2.131004 1.090093 2.185749 3.496364 3.921403 9 H 3.441367 3.921030 3.496175 2.184526 1.089721 10 H 2.181984 3.392790 3.961702 3.470251 2.135813 11 C 4.215818 3.777102 2.486294 1.344078 2.440775 12 C 3.673438 2.440057 1.343355 2.486684 3.777582 13 H 4.035112 2.693480 2.132843 3.484596 4.656405 14 H 4.599777 3.450735 2.142265 2.775451 4.219746 15 H 4.914203 4.213977 2.769444 2.139775 3.449374 16 H 4.872767 4.658534 3.485462 2.135577 2.698702 6 7 8 9 10 6 C 0.000000 7 H 2.182112 0.000000 8 H 3.441007 2.496060 0.000000 9 H 2.131648 4.305278 5.010941 0.000000 10 H 1.089112 2.454401 4.304595 2.497385 0.000000 11 C 3.673967 5.302337 4.653877 2.635335 4.572959 12 C 4.215490 4.572139 2.636275 4.653382 5.301992 13 H 4.868450 4.755903 2.428852 5.605101 5.926390 14 H 4.918316 5.559857 3.715197 4.921764 6.001875 15 H 4.597224 5.997650 4.916725 3.713884 5.558103 16 H 4.040525 5.931065 5.607584 2.432989 4.762230 11 12 13 14 15 11 C 0.000000 12 C 2.944661 0.000000 13 H 4.024754 1.080420 0.000000 14 H 2.709398 1.079054 1.801891 0.000000 15 H 1.078670 2.703664 3.728785 2.096220 0.000000 16 H 1.079788 4.023852 5.104121 3.731857 1.801301 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847816 -0.727969 -0.026581 2 6 0 0.688135 -1.414580 -0.051582 3 6 0 -0.620828 -0.743632 0.000133 4 6 0 -0.619991 0.744045 -0.001373 5 6 0 0.688873 1.415064 0.048682 6 6 0 1.848024 0.727630 0.028919 7 1 0 2.815772 -1.226810 -0.043470 8 1 0 0.671651 -2.503536 -0.098538 9 1 0 0.671073 2.503840 0.090452 10 1 0 2.816291 1.225885 0.048018 11 6 0 -1.748770 1.471230 -0.061435 12 6 0 -1.748635 -1.470850 0.061844 13 1 0 -1.750450 -2.551175 0.076040 14 1 0 -2.739056 -1.045031 0.107688 15 1 0 -2.736562 1.040220 -0.106459 16 1 0 -1.756464 2.550983 -0.065374 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155122 2.3577593 1.3619689 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6930458210 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000006 0.000456 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000137 -0.000058 -0.003868 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873343176963E-01 A.U. after 8 cycles NFock= 7 Conv=0.64D-08 -V/T= 1.0035 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 0.001562471 -0.000845102 -0.000353454 2 6 -0.001834565 -0.001185051 -0.000175854 3 6 -0.000162758 0.001406285 -0.000224378 4 6 0.001662322 0.000342124 0.000200722 5 6 -0.001238060 -0.001044705 0.000913528 6 6 -0.000300083 0.001719075 0.000019462 7 1 0.000409402 0.000074141 0.000312357 8 1 -0.000139493 -0.000079990 0.000072298 9 1 -0.000373149 -0.000038951 0.000012748 10 1 0.000077601 0.000247136 -0.000422420 11 6 -0.001012968 -0.000558910 -0.000367045 12 6 0.000111242 -0.000977957 -0.000172892 13 1 0.000491484 0.000460168 0.000199194 14 1 -0.000077949 0.000208960 -0.000096483 15 1 0.000536131 0.000180933 0.000120703 16 1 0.000288373 0.000091844 -0.000038487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834565 RMS 0.000702685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242619 RMS 0.000395026 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 5 8 7 10 9 12 11 13 ITU= 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.01254 0.01428 0.01545 0.01893 Eigenvalues --- 0.02135 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02180 0.04361 0.04373 0.13585 0.14404 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16027 Eigenvalues --- 0.16126 0.21681 0.21997 0.24383 0.24794 Eigenvalues --- 0.25064 0.29114 0.33606 0.33717 0.33726 Eigenvalues --- 0.33772 0.36972 0.37181 0.37239 0.37327 Eigenvalues --- 0.41867 0.42105 0.45028 0.45627 0.46316 Eigenvalues --- 0.55688 0.75763 RFO step: Lambda=-1.19768032D-04 EMin= 2.40227840D-03 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.01059257 RMS(Int)= 0.00008443 Iteration 2 RMS(Cart)= 0.00009179 RMS(Int)= 0.00001197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54722 -0.00124 0.00000 -0.00426 -0.00427 2.54295 R2 2.75268 0.00120 0.00000 0.00441 0.00440 2.75709 R3 2.05804 -0.00021 0.00000 -0.00104 -0.00104 2.05700 R4 2.78132 0.00120 0.00000 0.00420 0.00420 2.78552 R5 2.05998 -0.00002 0.00000 -0.00003 -0.00003 2.05995 R6 2.81130 -0.00015 0.00000 -0.00133 -0.00132 2.80998 R7 2.53857 0.00052 0.00000 0.00296 0.00296 2.54153 R8 2.78111 0.00124 0.00000 0.00503 0.00504 2.78615 R9 2.53994 -0.00031 0.00000 0.00015 0.00015 2.54009 R10 2.54699 -0.00113 0.00000 -0.00414 -0.00415 2.54284 R11 2.05928 0.00016 0.00000 0.00087 0.00087 2.06014 R12 2.05812 -0.00021 0.00000 -0.00105 -0.00105 2.05707 R13 2.03839 0.00051 0.00000 0.00248 0.00248 2.04087 R14 2.04050 -0.00007 0.00000 -0.00015 -0.00015 2.04035 R15 2.04170 -0.00018 0.00000 -0.00088 -0.00088 2.04082 R16 2.03912 0.00015 0.00000 0.00033 0.00033 2.03945 A1 2.10580 0.00017 0.00000 0.00093 0.00091 2.10670 A2 2.13065 -0.00032 0.00000 -0.00314 -0.00313 2.12752 A3 2.04674 0.00015 0.00000 0.00221 0.00222 2.04896 A4 2.13210 -0.00010 0.00000 -0.00112 -0.00115 2.13095 A5 2.12076 -0.00013 0.00000 -0.00136 -0.00138 2.11938 A6 2.03025 0.00023 0.00000 0.00262 0.00260 2.03285 A7 2.04354 0.00000 0.00000 0.00079 0.00079 2.04433 A8 2.09611 0.00036 0.00000 0.00353 0.00352 2.09964 A9 2.14345 -0.00036 0.00000 -0.00424 -0.00425 2.13920 A10 2.04476 -0.00015 0.00000 -0.00079 -0.00080 2.04396 A11 2.14195 -0.00014 0.00000 -0.00217 -0.00220 2.13975 A12 2.09640 0.00029 0.00000 0.00310 0.00308 2.09948 A13 2.13154 -0.00004 0.00000 -0.00049 -0.00050 2.13104 A14 2.02899 0.00036 0.00000 0.00415 0.00414 2.03313 A15 2.12258 -0.00032 0.00000 -0.00356 -0.00357 2.11901 A16 2.10610 0.00011 0.00000 0.00048 0.00046 2.10656 A17 2.04648 0.00019 0.00000 0.00254 0.00255 2.04904 A18 2.13058 -0.00030 0.00000 -0.00300 -0.00300 2.12759 A19 2.15885 -0.00004 0.00000 -0.00030 -0.00033 2.15852 A20 2.14976 0.00032 0.00000 0.00356 0.00354 2.15330 A21 1.97456 -0.00028 0.00000 -0.00321 -0.00324 1.97133 A22 2.14517 0.00089 0.00000 0.00968 0.00968 2.15485 A23 2.16387 -0.00060 0.00000 -0.00745 -0.00745 2.15642 A24 1.97413 -0.00029 0.00000 -0.00221 -0.00221 1.97192 D1 -0.01989 0.00018 0.00000 0.01368 0.01367 -0.00622 D2 3.13573 0.00002 0.00000 0.00131 0.00132 3.13705 D3 3.11833 0.00021 0.00000 0.01521 0.01520 3.13353 D4 -0.00923 0.00004 0.00000 0.00284 0.00284 -0.00639 D5 -0.00657 -0.00020 0.00000 -0.01557 -0.01557 -0.02214 D6 3.14047 -0.00024 0.00000 -0.01893 -0.01894 3.12154 D7 3.13823 -0.00023 0.00000 -0.01701 -0.01702 3.12122 D8 0.00209 -0.00027 0.00000 -0.02038 -0.02039 -0.01829 D9 0.06316 -0.00006 0.00000 -0.00369 -0.00370 0.05947 D10 -3.06479 -0.00014 0.00000 -0.01061 -0.01064 -3.07543 D11 -3.09177 0.00010 0.00000 0.00804 0.00805 -3.08372 D12 0.06345 0.00002 0.00000 0.00112 0.00111 0.06457 D13 -0.07875 -0.00003 0.00000 -0.00446 -0.00445 -0.08320 D14 3.04911 0.00007 0.00000 0.00704 0.00703 3.05614 D15 3.04881 0.00006 0.00000 0.00273 0.00273 3.05153 D16 -0.10652 0.00016 0.00000 0.01424 0.01421 -0.09231 D17 -0.00009 -0.00026 0.00000 -0.01797 -0.01797 -0.01807 D18 3.13530 -0.00005 0.00000 -0.01389 -0.01390 3.12140 D19 -3.12724 -0.00035 0.00000 -0.02535 -0.02535 3.13060 D20 0.00815 -0.00014 0.00000 -0.02127 -0.02127 -0.01312 D21 0.05730 0.00001 0.00000 0.00257 0.00256 0.05986 D22 -3.09701 0.00013 0.00000 0.01178 0.01180 -3.08522 D23 -3.07093 -0.00009 0.00000 -0.00858 -0.00860 -3.07953 D24 0.05794 0.00003 0.00000 0.00064 0.00064 0.05857 D25 0.00715 -0.00026 0.00000 -0.03440 -0.03440 -0.02725 D26 -3.13893 -0.00002 0.00000 -0.02003 -0.02004 3.12422 D27 3.13461 -0.00016 0.00000 -0.02260 -0.02259 3.11202 D28 -0.01147 0.00008 0.00000 -0.00823 -0.00823 -0.01970 D29 -0.01378 0.00011 0.00000 0.00715 0.00714 -0.00665 D30 3.12209 0.00015 0.00000 0.01070 0.01068 3.13277 D31 3.14121 -0.00002 0.00000 -0.00261 -0.00261 3.13860 D32 -0.00610 0.00002 0.00000 0.00094 0.00094 -0.00517 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.032518 0.001800 NO RMS Displacement 0.010575 0.001200 NO Predicted change in Energy=-6.030975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426831 1.487044 0.228501 2 6 0 -0.137342 1.517941 -0.155031 3 6 0 0.570481 2.783216 -0.421191 4 6 0 -0.177947 4.044007 -0.173466 5 6 0 -1.595373 3.919145 0.212622 6 6 0 -2.181351 2.723221 0.405169 7 1 0 -1.948545 0.550494 0.417074 8 1 0 0.438714 0.601898 -0.286555 9 1 0 -2.148814 4.849898 0.338703 10 1 0 -3.226039 2.634987 0.698068 11 6 0 0.389496 5.257225 -0.286924 12 6 0 1.836154 2.770045 -0.875848 13 1 0 2.396442 1.863644 -1.051403 14 1 0 2.396985 3.663180 -1.105008 15 1 0 1.428042 5.411260 -0.540015 16 1 0 -0.145864 6.180813 -0.125226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345672 0.000000 3 C 2.468080 1.474034 0.000000 4 C 2.873908 2.526460 1.486978 0.000000 5 C 2.437986 2.833162 2.526456 1.474365 0.000000 6 C 1.458988 2.438134 2.873856 2.468384 1.345615 7 H 1.088517 2.131599 3.468894 3.960856 3.393279 8 H 2.128150 1.090079 2.189438 3.498739 3.923113 9 H 3.441248 3.923230 3.499025 2.189999 1.090180 10 H 2.185273 3.393468 3.960843 3.469262 2.131617 11 C 4.216512 3.778518 2.484251 1.344158 2.445344 12 C 3.675969 2.445818 1.344922 2.484536 3.778965 13 H 4.049370 2.709806 2.139372 3.486005 4.664486 14 H 4.597324 3.453595 2.139640 2.764611 4.211958 15 H 4.913287 4.213855 2.766974 2.140780 3.454549 16 H 4.878265 4.662975 3.484883 2.137591 2.707463 6 7 8 9 10 6 C 0.000000 7 H 2.185196 0.000000 8 H 3.441400 2.489325 0.000000 9 H 2.127964 4.304778 5.013158 0.000000 10 H 1.088554 2.460906 4.305038 2.489053 0.000000 11 C 3.675516 5.302391 4.655587 2.645815 4.573667 12 C 4.217053 4.574057 2.645934 4.656274 5.302948 13 H 4.880231 4.770712 2.451468 5.613328 5.938679 14 H 4.911753 5.557803 3.725069 4.914966 5.993886 15 H 4.598548 5.995364 4.916602 3.725744 5.558868 16 H 4.047155 5.936685 5.611778 2.449157 4.768456 11 12 13 14 15 11 C 0.000000 12 C 2.936957 0.000000 13 H 4.016049 1.079956 0.000000 14 H 2.690772 1.079229 1.800334 0.000000 15 H 1.079982 2.693576 3.712801 2.076981 0.000000 16 H 1.079709 4.015615 5.095004 3.710058 1.800401 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848140 -0.729272 -0.029886 2 6 0 0.691007 -1.416017 -0.045966 3 6 0 -0.619672 -0.743382 0.003625 4 6 0 -0.619552 0.743567 -0.005614 5 6 0 0.691713 1.415666 0.045575 6 6 0 1.848523 0.728468 0.030436 7 1 0 2.814400 -1.229625 -0.059192 8 1 0 0.676847 -2.504896 -0.095109 9 1 0 0.678391 2.504721 0.093269 10 1 0 2.815037 1.228383 0.060215 11 6 0 -1.750782 1.467497 -0.060434 12 6 0 -1.751882 -1.466892 0.062347 13 1 0 -1.769354 -2.546704 0.059971 14 1 0 -2.736957 -1.029632 0.118625 15 1 0 -2.737266 1.032878 -0.126128 16 1 0 -1.766079 2.547066 -0.052146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2205215 2.3531230 1.3613100 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6652188424 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000006 0.000157 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873268526309E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0035 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 -0.001425019 0.000258703 0.000334933 2 6 0.001746247 0.000535202 -0.000075472 3 6 0.001722306 -0.000679135 -0.000086680 4 6 -0.000484601 0.000901187 -0.000628343 5 6 0.001142379 0.001369156 -0.000732772 6 6 -0.000342677 -0.001478830 0.000187752 7 1 -0.000268388 0.000022795 0.000169992 8 1 0.000174997 0.000197464 -0.000270608 9 1 0.000385738 0.000110548 0.000043683 10 1 -0.000112362 -0.000287079 -0.000053947 11 6 -0.000670073 -0.000474852 0.000836837 12 6 -0.001726049 -0.000770051 0.000631430 13 1 -0.000406667 0.000213192 -0.000135226 14 1 0.000357836 0.000220791 0.000090276 15 1 -0.000189633 0.000009057 -0.000523955 16 1 0.000095967 -0.000148149 0.000212100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746247 RMS 0.000694262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001865267 RMS 0.000456607 Search for a local minimum. Step number 14 out of a maximum of 82 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 5 8 7 10 9 12 11 13 14 DE= -7.47D-06 DEPred=-6.03D-05 R= 1.24D-01 Trust test= 1.24D-01 RLast= 8.24D-02 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00268 0.01348 0.01544 0.01701 0.01751 Eigenvalues --- 0.02136 0.02154 0.02155 0.02156 0.02165 Eigenvalues --- 0.02270 0.04330 0.04454 0.13616 0.14989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16069 Eigenvalues --- 0.16211 0.21690 0.21996 0.24355 0.24908 Eigenvalues --- 0.26400 0.29578 0.33634 0.33722 0.33726 Eigenvalues --- 0.33770 0.36762 0.37169 0.37310 0.37371 Eigenvalues --- 0.42110 0.44104 0.45510 0.46085 0.49301 Eigenvalues --- 0.55428 0.76626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.71154108D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53347 0.46653 Iteration 1 RMS(Cart)= 0.01671351 RMS(Int)= 0.00044234 Iteration 2 RMS(Cart)= 0.00046330 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54295 0.00145 0.00199 -0.00176 0.00024 2.54319 R2 2.75709 -0.00057 -0.00206 0.00289 0.00084 2.75793 R3 2.05700 0.00014 0.00048 -0.00056 -0.00008 2.05692 R4 2.78552 -0.00072 -0.00196 0.00285 0.00089 2.78641 R5 2.05995 -0.00004 0.00001 -0.00014 -0.00013 2.05982 R6 2.80998 0.00055 0.00062 0.00093 0.00155 2.81153 R7 2.54153 -0.00187 -0.00138 -0.00423 -0.00561 2.53593 R8 2.78615 -0.00087 -0.00235 0.00331 0.00095 2.78710 R9 2.54009 -0.00092 -0.00007 -0.00280 -0.00287 2.53722 R10 2.54284 0.00152 0.00193 -0.00160 0.00033 2.54318 R11 2.06014 -0.00010 -0.00040 0.00036 -0.00004 2.06010 R12 2.05707 0.00012 0.00049 -0.00061 -0.00012 2.05695 R13 2.04087 -0.00006 -0.00116 0.00179 0.00064 2.04151 R14 2.04035 -0.00014 0.00007 -0.00011 -0.00004 2.04031 R15 2.04082 -0.00037 0.00041 -0.00097 -0.00056 2.04026 R16 2.03945 0.00035 -0.00015 0.00084 0.00069 2.04014 A1 2.10670 -0.00020 -0.00042 0.00030 -0.00012 2.10658 A2 2.12752 0.00038 0.00146 -0.00076 0.00069 2.12821 A3 2.04896 -0.00018 -0.00104 0.00047 -0.00058 2.04839 A4 2.13095 0.00010 0.00053 -0.00024 0.00031 2.13126 A5 2.11938 0.00028 0.00064 0.00009 0.00074 2.12012 A6 2.03285 -0.00037 -0.00121 0.00016 -0.00104 2.03181 A7 2.04433 0.00008 -0.00037 0.00031 -0.00005 2.04427 A8 2.09964 -0.00079 -0.00164 0.00048 -0.00116 2.09847 A9 2.13920 0.00071 0.00198 -0.00077 0.00122 2.14042 A10 2.04396 0.00007 0.00037 -0.00097 -0.00059 2.04337 A11 2.13975 0.00068 0.00103 0.00057 0.00161 2.14135 A12 2.09948 -0.00075 -0.00144 0.00041 -0.00101 2.09846 A13 2.13104 0.00010 0.00023 0.00027 0.00051 2.13155 A14 2.03313 -0.00043 -0.00193 0.00101 -0.00091 2.03222 A15 2.11901 0.00032 0.00166 -0.00126 0.00041 2.11942 A16 2.10656 -0.00015 -0.00021 0.00013 -0.00008 2.10648 A17 2.04904 -0.00021 -0.00119 0.00061 -0.00059 2.04845 A18 2.12759 0.00036 0.00140 -0.00073 0.00066 2.12825 A19 2.15852 0.00003 0.00015 0.00038 0.00054 2.15907 A20 2.15330 -0.00006 -0.00165 0.00263 0.00099 2.15429 A21 1.97133 0.00002 0.00151 -0.00303 -0.00151 1.96982 A22 2.15485 -0.00031 -0.00451 0.00582 0.00131 2.15616 A23 2.15642 0.00029 0.00348 -0.00346 0.00002 2.15643 A24 1.97192 0.00002 0.00103 -0.00237 -0.00134 1.97058 D1 -0.00622 -0.00001 -0.00638 0.00933 0.00295 -0.00327 D2 3.13705 0.00009 -0.00061 0.00274 0.00212 3.13917 D3 3.13353 0.00001 -0.00709 0.01111 0.00402 3.13755 D4 -0.00639 0.00010 -0.00133 0.00452 0.00319 -0.00320 D5 -0.02214 0.00000 0.00726 -0.01074 -0.00348 -0.02562 D6 3.12154 -0.00001 0.00883 -0.01305 -0.00421 3.11732 D7 3.12122 -0.00002 0.00794 -0.01245 -0.00450 3.11671 D8 -0.01829 -0.00003 0.00951 -0.01475 -0.00524 -0.02353 D9 0.05947 0.00000 0.00172 -0.00299 -0.00126 0.05821 D10 -3.07543 0.00002 0.00496 -0.00678 -0.00181 -3.07724 D11 -3.08372 -0.00010 -0.00376 0.00329 -0.00047 -3.08419 D12 0.06457 -0.00007 -0.00052 -0.00050 -0.00102 0.06355 D13 -0.08320 0.00001 0.00208 -0.00204 0.00004 -0.08316 D14 3.05614 -0.00008 -0.00328 0.00229 -0.00099 3.05516 D15 3.05153 -0.00002 -0.00127 0.00186 0.00059 3.05213 D16 -0.09231 -0.00012 -0.00663 0.00619 -0.00043 -0.09274 D17 -0.01807 0.00020 0.00839 -0.01355 -0.00516 -0.02323 D18 3.12140 0.00016 0.00648 -0.01567 -0.00919 3.11221 D19 3.13060 0.00024 0.01183 -0.01757 -0.00574 3.12486 D20 -0.01312 0.00020 0.00992 -0.01969 -0.00977 -0.02289 D21 0.05986 -0.00003 -0.00119 0.00061 -0.00057 0.05929 D22 -3.08522 -0.00009 -0.00550 0.00540 -0.00010 -3.08532 D23 -3.07953 0.00006 0.00401 -0.00361 0.00042 -3.07912 D24 0.05857 0.00000 -0.00030 0.00118 0.00089 0.05946 D25 -0.02725 0.00052 0.01605 0.04556 0.06161 0.03436 D26 3.12422 0.00025 0.00935 0.04808 0.05743 -3.10154 D27 3.11202 0.00042 0.01054 0.05002 0.06056 -3.11061 D28 -0.01970 0.00015 0.00384 0.05254 0.05638 0.03668 D29 -0.00665 0.00002 -0.00333 0.00555 0.00222 -0.00442 D30 3.13277 0.00003 -0.00498 0.00796 0.00299 3.13576 D31 3.13860 0.00008 0.00122 0.00052 0.00173 3.14033 D32 -0.00517 0.00009 -0.00044 0.00293 0.00250 -0.00267 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.093611 0.001800 NO RMS Displacement 0.016713 0.001200 NO Predicted change in Energy=-4.711861D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426401 1.487012 0.228298 2 6 0 -0.136498 1.517890 -0.154280 3 6 0 0.572172 2.783327 -0.420014 4 6 0 -0.177065 4.045002 -0.174329 5 6 0 -1.595622 3.919535 0.209328 6 6 0 -2.182158 2.723531 0.400911 7 1 0 -1.947844 0.551026 0.420147 8 1 0 0.440452 0.602360 -0.284871 9 1 0 -2.148930 4.850555 0.333800 10 1 0 -3.227995 2.634650 0.689242 11 6 0 0.388426 5.257637 -0.285742 12 6 0 1.836097 2.768213 -0.870687 13 1 0 2.398315 1.862130 -1.039750 14 1 0 2.395872 3.660441 -1.107551 15 1 0 1.413092 5.415671 -0.589344 16 1 0 -0.133703 6.179038 -0.075690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345797 0.000000 3 C 2.468812 1.474502 0.000000 4 C 2.875111 2.527517 1.487798 0.000000 5 C 2.438475 2.833575 2.527127 1.474869 0.000000 6 C 1.459433 2.438551 2.874687 2.469329 1.345791 7 H 1.088475 2.132081 3.469801 3.961935 3.393428 8 H 2.128636 1.090010 2.189116 3.499333 3.923452 9 H 3.441889 3.923615 3.499437 2.189831 1.090156 10 H 2.185242 3.393529 3.961543 3.470305 2.132109 11 C 4.216094 3.778695 2.484754 1.342638 2.443780 12 C 3.673301 2.442883 1.341954 2.483531 3.777389 13 H 4.046865 2.706998 2.137166 3.485178 4.663115 14 H 4.595439 3.451398 2.137269 2.763838 4.211096 15 H 4.915854 4.217014 2.768584 2.139993 3.453789 16 H 4.876329 4.661812 3.485352 2.136755 2.706252 6 7 8 9 10 6 C 0.000000 7 H 2.185189 0.000000 8 H 3.442056 2.490712 0.000000 9 H 2.128341 4.305094 5.013463 0.000000 10 H 1.088490 2.460221 4.305416 2.490171 0.000000 11 C 3.674383 5.301757 4.655568 2.643430 4.572653 12 C 4.214894 4.571693 2.642333 4.654822 5.300589 13 H 4.878345 4.768584 2.447466 5.612019 5.936461 14 H 4.910359 5.556095 3.721872 4.914172 5.992378 15 H 4.599353 5.998311 4.920030 3.722842 5.559546 16 H 4.045225 5.933926 5.610058 2.448201 4.766807 11 12 13 14 15 11 C 0.000000 12 C 2.938562 0.000000 13 H 4.017170 1.079657 0.000000 14 H 2.693742 1.079594 1.799590 0.000000 15 H 1.080319 2.695759 3.714994 2.077313 0.000000 16 H 1.079686 4.018191 5.096688 3.715754 1.799763 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848575 -0.727745 -0.030677 2 6 0 0.692001 -1.415686 -0.046248 3 6 0 -0.619948 -0.744489 0.003169 4 6 0 -0.621584 0.743284 -0.005175 5 6 0 0.689710 1.416353 0.047012 6 6 0 1.847421 0.730314 0.032615 7 1 0 2.815586 -1.226332 -0.063542 8 1 0 0.678080 -2.504490 -0.095584 9 1 0 0.674732 2.505338 0.095267 10 1 0 2.813618 1.230482 0.065870 11 6 0 -1.751154 1.466901 -0.061082 12 6 0 -1.747978 -1.469157 0.060148 13 1 0 -1.764536 -2.548655 0.051956 14 1 0 -2.734003 -1.034260 0.124518 15 1 0 -2.740700 1.033609 -0.073221 16 1 0 -1.765026 2.545651 -0.103836 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2183725 2.3551122 1.3616023 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6772198835 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000006 -0.000498 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873763420167E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0035 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 -0.001251095 0.000547431 0.000331577 2 6 0.001410479 0.000676717 0.000350438 3 6 -0.002164941 -0.000530478 0.000042240 4 6 -0.001507838 -0.000973190 -0.000325136 5 6 0.001444199 0.000981075 0.000423320 6 6 0.000019484 -0.001415327 0.000088947 7 1 -0.000249353 0.000000457 0.000034625 8 1 0.000103720 0.000127276 -0.000252388 9 1 0.000308261 0.000066737 -0.000026748 10 1 -0.000125348 -0.000230032 -0.000098072 11 6 0.000343226 0.001021715 0.000205639 12 6 0.001567024 -0.000339832 -0.000848610 13 1 -0.000217685 -0.000012935 -0.000171614 14 1 0.000506894 0.000212796 0.000322842 15 1 0.000115201 -0.000086668 0.000800303 16 1 -0.000302227 -0.000045740 -0.000877364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164941 RMS 0.000720475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984081 RMS 0.000438169 Search for a local minimum. Step number 15 out of a maximum of 82 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 5 8 7 10 9 12 11 13 14 15 DE= 4.95D-05 DEPred=-4.71D-05 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.20D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00939 0.01394 0.01531 0.01601 0.01789 Eigenvalues --- 0.02143 0.02154 0.02156 0.02157 0.02191 Eigenvalues --- 0.02304 0.04298 0.04434 0.13425 0.14104 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16105 Eigenvalues --- 0.16307 0.21679 0.21995 0.24406 0.24952 Eigenvalues --- 0.25791 0.32001 0.33558 0.33721 0.33727 Eigenvalues --- 0.33817 0.36385 0.37163 0.37336 0.37476 Eigenvalues --- 0.42090 0.43821 0.45617 0.45791 0.47670 Eigenvalues --- 0.56105 0.76359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.70272066D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20703 0.46222 0.33074 Iteration 1 RMS(Cart)= 0.01279275 RMS(Int)= 0.00022983 Iteration 2 RMS(Cart)= 0.00024037 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54319 0.00107 0.00123 0.00047 0.00170 2.54489 R2 2.75793 -0.00088 -0.00212 0.00066 -0.00146 2.75647 R3 2.05692 0.00013 0.00041 -0.00007 0.00033 2.05726 R4 2.78641 -0.00070 -0.00209 0.00052 -0.00158 2.78483 R5 2.05982 -0.00002 0.00011 -0.00003 0.00008 2.05990 R6 2.81153 0.00018 -0.00079 0.00010 -0.00069 2.81084 R7 2.53593 0.00198 0.00347 -0.00190 0.00157 2.53749 R8 2.78710 -0.00102 -0.00242 0.00034 -0.00209 2.78501 R9 2.53722 0.00086 0.00223 -0.00128 0.00095 2.53817 R10 2.54318 0.00107 0.00111 0.00065 0.00176 2.54493 R11 2.06010 -0.00010 -0.00025 0.00016 -0.00009 2.06001 R12 2.05695 0.00011 0.00045 -0.00012 0.00033 2.05727 R13 2.04151 -0.00013 -0.00133 0.00072 -0.00061 2.04090 R14 2.04031 -0.00006 0.00008 -0.00029 -0.00020 2.04011 R15 2.04026 -0.00008 0.00074 -0.00080 -0.00007 2.04019 R16 2.04014 0.00037 -0.00066 0.00084 0.00019 2.04033 A1 2.10658 -0.00015 -0.00021 -0.00017 -0.00036 2.10622 A2 2.12821 0.00030 0.00048 0.00040 0.00087 2.12909 A3 2.04839 -0.00014 -0.00028 -0.00023 -0.00051 2.04788 A4 2.13126 0.00012 0.00013 0.00006 0.00021 2.13147 A5 2.12012 0.00017 -0.00013 0.00067 0.00054 2.12066 A6 2.03181 -0.00028 -0.00003 -0.00073 -0.00076 2.03105 A7 2.04427 -0.00008 -0.00022 0.00014 -0.00007 2.04420 A8 2.09847 -0.00043 -0.00024 -0.00092 -0.00116 2.09732 A9 2.14042 0.00051 0.00044 0.00079 0.00123 2.14165 A10 2.04337 0.00016 0.00073 -0.00014 0.00059 2.04396 A11 2.14135 0.00032 -0.00055 0.00107 0.00053 2.14188 A12 2.09846 -0.00048 -0.00021 -0.00092 -0.00113 2.09733 A13 2.13155 0.00009 -0.00024 0.00024 0.00001 2.13156 A14 2.03222 -0.00035 -0.00064 -0.00039 -0.00103 2.03119 A15 2.11942 0.00026 0.00086 0.00015 0.00102 2.12043 A16 2.10648 -0.00013 -0.00009 -0.00021 -0.00029 2.10619 A17 2.04845 -0.00016 -0.00038 -0.00017 -0.00055 2.04790 A18 2.12825 0.00029 0.00046 0.00038 0.00084 2.12909 A19 2.15907 0.00001 -0.00032 -0.00004 -0.00035 2.15872 A20 2.15429 -0.00008 -0.00196 0.00114 -0.00082 2.15347 A21 1.96982 0.00007 0.00227 -0.00110 0.00117 1.97099 A22 2.15616 -0.00031 -0.00424 0.00223 -0.00200 2.15415 A23 2.15643 0.00035 0.00245 -0.00100 0.00145 2.15788 A24 1.97058 -0.00005 0.00179 -0.00123 0.00057 1.97115 D1 -0.00327 -0.00009 -0.00686 0.00440 -0.00246 -0.00573 D2 3.13917 0.00008 -0.00212 0.00287 0.00075 3.13992 D3 3.13755 -0.00011 -0.00822 0.00554 -0.00268 3.13487 D4 -0.00320 0.00006 -0.00347 0.00401 0.00054 -0.00266 D5 -0.02562 0.00000 0.00791 -0.00588 0.00203 -0.02359 D6 3.11732 -0.00003 0.00960 -0.00737 0.00223 3.11956 D7 3.11671 0.00003 0.00920 -0.00697 0.00223 3.11895 D8 -0.02353 -0.00001 0.01090 -0.00846 0.00244 -0.02109 D9 0.05821 0.00007 0.00222 -0.00131 0.00091 0.05912 D10 -3.07724 0.00002 0.00495 -0.00376 0.00120 -3.07604 D11 -3.08419 -0.00009 -0.00229 0.00015 -0.00214 -3.08633 D12 0.06355 -0.00014 0.00044 -0.00230 -0.00186 0.06169 D13 -0.08316 0.00001 0.00144 -0.00045 0.00099 -0.08217 D14 3.05516 -0.00008 -0.00154 -0.00045 -0.00200 3.05316 D15 3.05213 0.00006 -0.00137 0.00206 0.00069 3.05282 D16 -0.09274 -0.00003 -0.00436 0.00206 -0.00230 -0.09504 D17 -0.02323 0.00023 0.01004 0.00613 0.01617 -0.00706 D18 3.11221 0.00044 0.01188 0.00678 0.01867 3.13088 D19 3.12486 0.00017 0.01294 0.00354 0.01647 3.14133 D20 -0.02289 0.00038 0.01478 0.00419 0.01897 -0.00391 D21 0.05929 -0.00009 -0.00039 -0.00105 -0.00144 0.05785 D22 -3.08532 -0.00004 -0.00382 0.00136 -0.00246 -3.08778 D23 -3.07912 0.00000 0.00251 -0.00105 0.00146 -3.07765 D24 0.05946 0.00005 -0.00091 0.00136 0.00044 0.05990 D25 0.03436 -0.00064 -0.03748 -0.00225 -0.03973 -0.00537 D26 -3.10154 -0.00074 -0.03891 -0.00230 -0.04121 3.14044 D27 -3.11061 -0.00073 -0.04055 -0.00225 -0.04280 3.12977 D28 0.03668 -0.00083 -0.04198 -0.00230 -0.04428 -0.00760 D29 -0.00442 0.00009 -0.00412 0.00412 0.00000 -0.00442 D30 3.13576 0.00012 -0.00590 0.00568 -0.00021 3.13554 D31 3.14033 0.00004 -0.00051 0.00159 0.00108 3.14141 D32 -0.00267 0.00007 -0.00229 0.00316 0.00087 -0.00181 Item Value Threshold Converged? Maximum Force 0.001984 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.067170 0.001800 NO RMS Displacement 0.012793 0.001200 NO Predicted change in Energy=-8.276318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426203 1.487288 0.229298 2 6 0 -0.135599 1.518906 -0.154023 3 6 0 0.571747 2.783806 -0.421211 4 6 0 -0.177736 4.044902 -0.175513 5 6 0 -1.594447 3.919797 0.210833 6 6 0 -2.181259 2.723082 0.403651 7 1 0 -1.948351 0.551287 0.420160 8 1 0 0.441741 0.603900 -0.286909 9 1 0 -2.146078 4.851490 0.337274 10 1 0 -3.226541 2.633486 0.694415 11 6 0 0.387133 5.258468 -0.285996 12 6 0 1.835829 2.767463 -0.873868 13 1 0 2.390601 1.859355 -1.055942 14 1 0 2.402796 3.658829 -1.096925 15 1 0 1.421343 5.415590 -0.554542 16 1 0 -0.146767 6.180366 -0.111234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468993 1.473669 0.000000 4 C 2.874705 2.526438 1.487433 0.000000 5 C 2.438390 2.832955 2.526332 1.473765 0.000000 6 C 1.458662 2.438394 2.874566 2.469158 1.346720 7 H 1.088652 2.133551 3.470294 3.961723 3.393512 8 H 2.129803 1.090053 2.187905 3.498093 3.922879 9 H 3.442053 3.922947 3.498170 2.188128 1.090108 10 H 2.184334 3.393531 3.961592 3.470458 2.133583 11 C 4.216102 3.778225 2.485220 1.343140 2.442445 12 C 3.673783 2.442048 1.342784 2.484752 3.777730 13 H 4.044537 2.703896 2.136755 3.485416 4.661626 14 H 4.597357 3.451345 2.138923 2.767164 4.213821 15 H 4.914721 4.215285 2.768732 2.139977 3.452272 16 H 4.876259 4.661670 3.485537 2.136656 2.703641 6 7 8 9 10 6 C 0.000000 7 H 2.184311 0.000000 8 H 3.442083 2.493041 0.000000 9 H 2.129733 4.305544 5.012827 0.000000 10 H 1.088662 2.458564 4.305636 2.492888 0.000000 11 C 3.674293 5.301952 4.654888 2.640313 4.572786 12 C 4.215569 4.572304 2.639888 4.654634 5.301419 13 H 4.876305 4.766175 2.442465 5.610293 5.934249 14 H 4.913340 5.557953 3.719470 4.916464 5.995803 15 H 4.598529 5.997193 4.917683 3.720220 5.559030 16 H 4.044388 5.934190 5.610185 2.442195 4.765966 11 12 13 14 15 11 C 0.000000 12 C 2.940989 0.000000 13 H 4.020034 1.079622 0.000000 14 H 2.698027 1.079694 1.799982 0.000000 15 H 1.079998 2.699323 3.719902 2.084139 0.000000 16 H 1.079577 4.019976 5.099201 3.718872 1.800104 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848424 -0.728118 -0.030739 2 6 0 0.690496 -1.415531 -0.046861 3 6 0 -0.620278 -0.743955 0.003711 4 6 0 -0.620923 0.743458 -0.003986 5 6 0 0.689531 1.415894 0.046242 6 6 0 1.847942 0.729226 0.031257 7 1 0 2.815631 -1.226815 -0.061995 8 1 0 0.675096 -2.504431 -0.094559 9 1 0 0.673642 2.504902 0.092544 10 1 0 2.814810 1.228576 0.062875 11 6 0 -1.749983 1.468710 -0.061073 12 6 0 -1.748546 -1.469724 0.061482 13 1 0 -1.761576 -2.549251 0.067476 14 1 0 -2.736405 -1.036693 0.110035 15 1 0 -2.738173 1.035759 -0.110367 16 1 0 -1.763002 2.548197 -0.066213 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171067 2.3557762 1.3615847 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6763298328 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000003 0.000195 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872933524241E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0035 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 -0.000153080 0.000200720 0.000009576 2 6 0.000075534 0.000107687 0.000064338 3 6 -0.000814171 -0.000220706 0.000409345 4 6 -0.000485447 -0.000341491 0.000021462 5 6 0.000128505 0.000041251 -0.000141366 6 6 0.000154326 -0.000201692 0.000002584 7 1 -0.000039039 0.000033132 0.000063636 8 1 -0.000010277 0.000063587 -0.000090761 9 1 0.000114617 -0.000026667 0.000032591 10 1 -0.000000987 -0.000063524 -0.000047328 11 6 0.000137810 0.000447575 0.000132168 12 6 0.000760042 -0.000175164 -0.000373332 13 1 -0.000027594 0.000024463 0.000036318 14 1 0.000184512 0.000110558 -0.000030181 15 1 -0.000030795 0.000012607 -0.000066693 16 1 0.000006043 -0.000012335 -0.000022356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814171 RMS 0.000228249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987487 RMS 0.000150056 Search for a local minimum. Step number 16 out of a maximum of 82 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 5 8 7 10 9 12 11 13 14 15 16 DE= -8.30D-05 DEPred=-8.28D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 1.2613D-01 2.7522D-01 Trust test= 1.00D+00 RLast= 9.17D-02 DXMaxT set to 1.26D-01 ITU= 1 -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01315 0.01466 0.01545 0.01682 0.01798 Eigenvalues --- 0.02138 0.02154 0.02155 0.02158 0.02186 Eigenvalues --- 0.02293 0.04231 0.04454 0.13329 0.15215 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16054 Eigenvalues --- 0.16193 0.21679 0.21997 0.24429 0.24960 Eigenvalues --- 0.26230 0.29843 0.33675 0.33719 0.33725 Eigenvalues --- 0.33770 0.36342 0.37125 0.37217 0.37426 Eigenvalues --- 0.42106 0.44058 0.45611 0.46077 0.48208 Eigenvalues --- 0.64327 0.77264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.62788777D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76508 0.02296 0.07404 0.13791 Iteration 1 RMS(Cart)= 0.00095779 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54489 0.00003 0.00014 0.00027 0.00041 2.54530 R2 2.75647 -0.00032 -0.00044 -0.00028 -0.00072 2.75575 R3 2.05726 0.00000 0.00008 -0.00004 0.00004 2.05730 R4 2.78483 -0.00014 -0.00040 -0.00013 -0.00052 2.78431 R5 2.05990 -0.00005 0.00001 -0.00010 -0.00009 2.05981 R6 2.81084 0.00017 0.00002 -0.00016 -0.00014 2.81070 R7 2.53749 0.00099 0.00041 0.00164 0.00205 2.53955 R8 2.78501 -0.00025 -0.00041 -0.00033 -0.00074 2.78427 R9 2.53817 0.00045 0.00037 0.00055 0.00092 2.53909 R10 2.54493 0.00001 0.00009 0.00025 0.00034 2.54527 R11 2.06001 -0.00008 -0.00009 -0.00008 -0.00017 2.05984 R12 2.05727 -0.00001 0.00009 -0.00008 0.00002 2.05729 R13 2.04090 -0.00001 -0.00033 0.00022 -0.00011 2.04079 R14 2.04011 -0.00002 0.00008 -0.00019 -0.00012 2.03999 R15 2.04019 -0.00004 0.00026 -0.00044 -0.00019 2.04000 R16 2.04033 0.00019 -0.00024 0.00064 0.00041 2.04073 A1 2.10622 0.00000 -0.00001 -0.00008 -0.00009 2.10613 A2 2.12909 0.00006 0.00008 0.00037 0.00045 2.12954 A3 2.04788 -0.00007 -0.00006 -0.00029 -0.00036 2.04751 A4 2.13147 0.00004 0.00004 0.00006 0.00011 2.13158 A5 2.12066 0.00003 -0.00009 0.00040 0.00031 2.12097 A6 2.03105 -0.00007 0.00004 -0.00046 -0.00042 2.03063 A7 2.04420 -0.00009 -0.00008 -0.00003 -0.00011 2.04409 A8 2.09732 -0.00010 0.00003 -0.00039 -0.00036 2.09696 A9 2.14165 0.00019 0.00004 0.00043 0.00047 2.14211 A10 2.04396 -0.00001 0.00010 0.00005 0.00015 2.04411 A11 2.14188 0.00015 -0.00016 0.00040 0.00024 2.14212 A12 2.09733 -0.00013 0.00006 -0.00045 -0.00039 2.09694 A13 2.13156 0.00004 -0.00004 0.00008 0.00004 2.13160 A14 2.03119 -0.00010 -0.00014 -0.00036 -0.00050 2.03069 A15 2.12043 0.00005 0.00017 0.00028 0.00045 2.12089 A16 2.10619 0.00001 0.00002 -0.00009 -0.00007 2.10612 A17 2.04790 -0.00007 -0.00010 -0.00026 -0.00036 2.04754 A18 2.12909 0.00006 0.00007 0.00035 0.00043 2.12952 A19 2.15872 0.00001 0.00001 -0.00013 -0.00011 2.15860 A20 2.15347 0.00000 -0.00051 0.00042 -0.00009 2.15339 A21 1.97099 -0.00001 0.00049 -0.00029 0.00021 1.97120 A22 2.15415 -0.00009 -0.00114 0.00051 -0.00063 2.15352 A23 2.15788 0.00014 0.00068 0.00000 0.00068 2.15856 A24 1.97115 -0.00005 0.00046 -0.00050 -0.00005 1.97110 D1 -0.00573 0.00001 -0.00193 0.00245 0.00052 -0.00521 D2 3.13992 0.00004 -0.00081 0.00274 0.00193 -3.14133 D3 3.13487 0.00001 -0.00232 0.00290 0.00058 3.13545 D4 -0.00266 0.00005 -0.00120 0.00318 0.00199 -0.00067 D5 -0.02359 -0.00001 0.00241 -0.00263 -0.00022 -0.02381 D6 3.11956 -0.00002 0.00298 -0.00375 -0.00077 3.11879 D7 3.11895 -0.00001 0.00278 -0.00305 -0.00028 3.11867 D8 -0.02109 -0.00002 0.00335 -0.00417 -0.00082 -0.02191 D9 0.05912 -0.00001 0.00056 -0.00120 -0.00064 0.05849 D10 -3.07604 0.00000 0.00157 -0.00106 0.00052 -3.07553 D11 -3.08633 -0.00004 -0.00051 -0.00147 -0.00198 -3.08831 D12 0.06169 -0.00003 0.00050 -0.00133 -0.00083 0.06086 D13 -0.08217 0.00000 0.00037 0.00006 0.00043 -0.08174 D14 3.05316 -0.00001 -0.00029 -0.00004 -0.00033 3.05283 D15 3.05282 -0.00001 -0.00066 -0.00009 -0.00075 3.05207 D16 -0.09504 -0.00002 -0.00133 -0.00019 -0.00152 -0.09656 D17 -0.00706 -0.00003 -0.00022 -0.00122 -0.00145 -0.00851 D18 3.13088 0.00002 -0.00052 0.00101 0.00049 3.13137 D19 3.14133 -0.00001 0.00084 -0.00107 -0.00023 3.14110 D20 -0.00391 0.00004 0.00055 0.00116 0.00171 -0.00220 D21 0.05785 0.00001 0.00011 -0.00027 -0.00017 0.05768 D22 -3.08778 -0.00002 -0.00103 -0.00013 -0.00115 -3.08894 D23 -3.07765 0.00001 0.00075 -0.00018 0.00058 -3.07707 D24 0.05990 -0.00002 -0.00038 -0.00003 -0.00041 0.05949 D25 -0.00537 0.00007 0.00102 0.00226 0.00328 -0.00209 D26 3.14044 -0.00001 0.00027 0.00071 0.00098 3.14142 D27 3.12977 0.00006 0.00034 0.00216 0.00249 3.13226 D28 -0.00760 -0.00002 -0.00041 0.00061 0.00019 -0.00741 D29 -0.00442 0.00000 -0.00146 0.00150 0.00005 -0.00437 D30 3.13554 0.00001 -0.00206 0.00267 0.00062 3.13616 D31 3.14141 0.00003 -0.00026 0.00135 0.00109 -3.14068 D32 -0.00181 0.00004 -0.00086 0.00252 0.00166 -0.00015 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.003679 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-2.565233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426372 1.487453 0.229669 2 6 0 -0.135571 1.519202 -0.153743 3 6 0 0.571716 2.783864 -0.420687 4 6 0 -0.178060 4.044800 -0.175518 5 6 0 -1.594440 3.919742 0.210562 6 6 0 -2.181352 2.722904 0.403579 7 1 0 -1.948745 0.551646 0.420988 8 1 0 0.441671 0.604415 -0.288163 9 1 0 -2.145386 4.851663 0.337537 10 1 0 -3.226792 2.632886 0.693675 11 6 0 0.386697 5.259009 -0.285426 12 6 0 1.836603 2.767017 -0.874299 13 1 0 2.390695 1.858427 -1.055452 14 1 0 2.404743 3.657940 -1.097184 15 1 0 1.420274 5.416475 -0.555954 16 1 0 -0.147472 6.180575 -0.110114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346915 0.000000 3 C 2.469008 1.473392 0.000000 4 C 2.874453 2.526050 1.487357 0.000000 5 C 2.438163 2.832598 2.526049 1.473373 0.000000 6 C 1.458279 2.438181 2.874459 2.468996 1.346901 7 H 1.088675 2.134029 3.470438 3.961474 3.393211 8 H 2.130139 1.090005 2.187344 3.497572 3.922482 9 H 3.441877 3.922500 3.497618 2.187378 1.090018 10 H 2.183764 3.393237 3.961471 3.470412 2.134003 11 C 4.216298 3.778394 2.485733 1.343626 2.442241 12 C 3.674648 2.442481 1.343870 2.485939 3.778592 13 H 4.044646 2.703733 2.137299 3.486118 4.661879 14 H 4.598803 3.452170 2.140478 2.769476 4.215709 15 H 4.915060 4.215587 2.769294 2.140303 3.451994 16 H 4.876108 4.661593 3.485876 2.136995 2.703316 6 7 8 9 10 6 C 0.000000 7 H 2.183752 0.000000 8 H 3.441911 2.493947 0.000000 9 H 2.130086 4.305320 5.012332 0.000000 10 H 1.088670 2.457503 4.305383 2.493841 0.000000 11 C 3.674429 5.302129 4.654919 2.639215 4.573014 12 C 4.216501 4.573237 2.639363 4.655161 5.302311 13 H 4.876444 4.766371 2.441306 5.610339 5.934256 14 H 4.915165 5.559385 3.719164 4.918034 5.997674 15 H 4.598668 5.997606 4.917856 3.719042 5.559242 16 H 4.044260 5.933928 5.610023 2.440913 4.765961 11 12 13 14 15 11 C 0.000000 12 C 2.942622 0.000000 13 H 4.021555 1.079523 0.000000 14 H 2.700904 1.079909 1.800052 0.000000 15 H 1.079937 2.700797 3.721683 2.086757 0.000000 16 H 1.079517 4.021556 5.100679 3.721800 1.800126 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848217 -0.728698 -0.030968 2 6 0 0.689733 -1.415602 -0.047047 3 6 0 -0.620508 -0.743577 0.003308 4 6 0 -0.620305 0.743764 -0.003816 5 6 0 0.690088 1.415449 0.046555 6 6 0 1.848391 0.728246 0.031410 7 1 0 2.815397 -1.227472 -0.062592 8 1 0 0.673432 -2.504506 -0.093237 9 1 0 0.674139 2.504397 0.092131 10 1 0 2.815666 1.226784 0.063700 11 6 0 -1.749150 1.470208 -0.061418 12 6 0 -1.749720 -1.469834 0.061765 13 1 0 -1.762192 -2.549272 0.067092 14 1 0 -2.738060 -1.037305 0.109805 15 1 0 -2.737696 1.037989 -0.108619 16 1 0 -1.761160 2.549644 -0.067018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161771 2.3555445 1.3613495 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670995359 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000003 0.000231 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872916924400E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0035 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 0.000167045 0.000014847 -0.000066250 2 6 -0.000138883 -0.000014460 0.000052399 3 6 0.000411764 -0.000032402 -0.000206425 4 6 0.000085955 0.000147106 -0.000002649 5 6 -0.000106011 -0.000127499 0.000036575 6 6 0.000089277 0.000137291 -0.000012442 7 1 0.000021787 0.000004661 0.000026416 8 1 -0.000028146 0.000006209 -0.000013178 9 1 0.000007160 -0.000023048 0.000010915 10 1 -0.000000046 0.000006323 -0.000024285 11 6 -0.000071758 -0.000099045 -0.000013912 12 6 -0.000377602 -0.000019343 0.000198111 13 1 -0.000042677 0.000012045 0.000002268 14 1 -0.000015792 0.000001404 -0.000004424 15 1 -0.000004221 -0.000002073 0.000020920 16 1 0.000002149 -0.000012017 -0.000004039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411764 RMS 0.000107681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476512 RMS 0.000067555 Search for a local minimum. Step number 17 out of a maximum of 82 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 5 8 7 10 9 12 11 13 14 15 16 17 DE= -1.66D-06 DEPred=-2.57D-06 R= 6.47D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-03 DXNew= 2.1213D-01 2.2745D-02 Trust test= 6.47D-01 RLast= 7.58D-03 DXMaxT set to 1.26D-01 ITU= 1 1 -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01151 0.01460 0.01522 0.01652 0.01835 Eigenvalues --- 0.02091 0.02152 0.02154 0.02158 0.02186 Eigenvalues --- 0.02290 0.04397 0.04452 0.13647 0.14691 Eigenvalues --- 0.15995 0.16000 0.16003 0.16009 0.16114 Eigenvalues --- 0.16249 0.21949 0.21997 0.24425 0.24998 Eigenvalues --- 0.26446 0.33560 0.33695 0.33721 0.33729 Eigenvalues --- 0.35859 0.36208 0.37033 0.37192 0.39600 Eigenvalues --- 0.42113 0.43083 0.46033 0.46900 0.53648 Eigenvalues --- 0.73757 0.77237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.46316436D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82401 0.26785 -0.01710 -0.04755 -0.02721 Iteration 1 RMS(Cart)= 0.00046778 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54530 -0.00019 -0.00001 -0.00039 -0.00041 2.54489 R2 2.75575 0.00000 0.00018 -0.00021 -0.00003 2.75571 R3 2.05730 -0.00001 -0.00001 -0.00003 -0.00004 2.05726 R4 2.78431 -0.00002 0.00013 -0.00010 0.00003 2.78434 R5 2.05981 -0.00002 0.00001 -0.00008 -0.00007 2.05974 R6 2.81070 0.00003 0.00004 0.00009 0.00013 2.81083 R7 2.53955 -0.00048 -0.00056 -0.00017 -0.00073 2.53882 R8 2.78427 0.00001 0.00015 -0.00010 0.00005 2.78432 R9 2.53909 -0.00013 -0.00029 0.00002 -0.00026 2.53882 R10 2.54527 -0.00017 0.00001 -0.00039 -0.00038 2.54490 R11 2.05984 -0.00002 0.00004 -0.00012 -0.00008 2.05976 R12 2.05729 -0.00001 -0.00001 -0.00003 -0.00004 2.05725 R13 2.04079 -0.00001 0.00008 -0.00005 0.00003 2.04081 R14 2.03999 -0.00001 -0.00001 -0.00003 -0.00003 2.03996 R15 2.04000 -0.00003 -0.00004 -0.00006 -0.00010 2.03990 R16 2.04073 -0.00001 0.00001 0.00011 0.00011 2.04084 A1 2.10613 0.00002 0.00000 0.00005 0.00004 2.10617 A2 2.12954 -0.00002 -0.00003 0.00002 -0.00001 2.12953 A3 2.04751 0.00000 0.00003 -0.00007 -0.00004 2.04748 A4 2.13158 0.00000 -0.00001 0.00003 0.00003 2.13160 A5 2.12097 -0.00002 0.00001 -0.00004 -0.00003 2.12094 A6 2.03063 0.00002 0.00000 0.00000 0.00000 2.03063 A7 2.04409 -0.00001 0.00003 -0.00009 -0.00006 2.04403 A8 2.09696 -0.00003 -0.00003 -0.00011 -0.00014 2.09682 A9 2.14211 0.00004 0.00001 0.00020 0.00020 2.14231 A10 2.04411 -0.00004 -0.00004 -0.00007 -0.00011 2.04400 A11 2.14212 0.00004 0.00007 0.00016 0.00023 2.14234 A12 2.09694 -0.00001 -0.00003 -0.00009 -0.00012 2.09682 A13 2.13160 -0.00001 0.00002 0.00001 0.00003 2.13163 A14 2.03069 0.00001 0.00004 -0.00007 -0.00003 2.03066 A15 2.12089 -0.00001 -0.00005 0.00005 0.00000 2.12088 A16 2.10612 0.00002 -0.00001 0.00006 0.00005 2.10617 A17 2.04754 -0.00001 0.00004 -0.00009 -0.00005 2.04749 A18 2.12952 -0.00002 -0.00003 0.00003 0.00000 2.12952 A19 2.15860 0.00000 0.00002 0.00003 0.00005 2.15865 A20 2.15339 0.00000 0.00011 -0.00004 0.00007 2.15345 A21 1.97120 0.00000 -0.00013 0.00001 -0.00012 1.97108 A22 2.15352 -0.00003 0.00029 -0.00031 -0.00002 2.15350 A23 2.15856 0.00000 -0.00019 0.00026 0.00007 2.15863 A24 1.97110 0.00003 -0.00010 0.00006 -0.00004 1.97106 D1 -0.00521 0.00001 0.00027 0.00030 0.00058 -0.00463 D2 -3.14133 0.00001 -0.00008 0.00068 0.00060 -3.14073 D3 3.13545 0.00001 0.00037 0.00062 0.00099 3.13644 D4 -0.00067 0.00001 0.00002 0.00099 0.00101 0.00034 D5 -0.02381 -0.00001 -0.00046 -0.00016 -0.00062 -0.02443 D6 3.11879 -0.00001 -0.00049 -0.00040 -0.00089 3.11790 D7 3.11867 -0.00001 -0.00055 -0.00047 -0.00101 3.11766 D8 -0.02191 -0.00002 -0.00058 -0.00071 -0.00128 -0.02320 D9 0.05849 0.00000 0.00000 -0.00018 -0.00018 0.05831 D10 -3.07553 -0.00001 -0.00041 -0.00046 -0.00086 -3.07639 D11 -3.08831 0.00000 0.00034 -0.00053 -0.00020 -3.08851 D12 0.06086 -0.00001 -0.00007 -0.00081 -0.00088 0.05998 D13 -0.08174 0.00000 -0.00010 -0.00008 -0.00018 -0.08192 D14 3.05283 0.00000 -0.00001 -0.00009 -0.00010 3.05273 D15 3.05207 0.00001 0.00031 0.00021 0.00052 3.05259 D16 -0.09656 0.00001 0.00041 0.00020 0.00061 -0.09595 D17 -0.00851 0.00002 0.00086 0.00016 0.00102 -0.00749 D18 3.13137 0.00000 0.00056 -0.00002 0.00055 3.13191 D19 3.14110 0.00000 0.00043 -0.00014 0.00030 3.14140 D20 -0.00220 -0.00001 0.00013 -0.00031 -0.00018 -0.00238 D21 0.05768 0.00000 -0.00008 0.00022 0.00015 0.05783 D22 -3.08894 0.00000 0.00029 -0.00039 -0.00010 -3.08904 D23 -3.07707 0.00000 -0.00017 0.00023 0.00006 -3.07701 D24 0.05949 0.00000 0.00020 -0.00038 -0.00018 0.05931 D25 -0.00209 -0.00002 -0.00056 -0.00007 -0.00063 -0.00272 D26 3.14142 0.00000 -0.00021 -0.00023 -0.00044 3.14098 D27 3.13226 -0.00002 -0.00046 -0.00008 -0.00054 3.13172 D28 -0.00741 0.00000 -0.00011 -0.00025 -0.00036 -0.00776 D29 -0.00437 0.00000 0.00035 -0.00011 0.00024 -0.00413 D30 3.13616 0.00000 0.00039 0.00014 0.00052 3.13669 D31 -3.14068 0.00001 -0.00003 0.00053 0.00050 -3.14018 D32 -0.00015 0.00001 0.00000 0.00078 0.00078 0.00064 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-3.701806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426074 1.487582 0.229774 2 6 0 -0.135618 1.519259 -0.154047 3 6 0 0.571728 2.783888 -0.421087 4 6 0 -0.177992 4.044892 -0.175664 5 6 0 -1.594370 3.919700 0.210481 6 6 0 -2.181123 2.723002 0.403451 7 1 0 -1.948187 0.551844 0.422022 8 1 0 0.441441 0.604451 -0.288812 9 1 0 -2.145276 4.851556 0.337741 10 1 0 -3.226654 2.632905 0.693117 11 6 0 0.386487 5.259090 -0.285420 12 6 0 1.836422 2.766778 -0.874088 13 1 0 2.390138 1.858092 -1.055581 14 1 0 2.404982 3.657592 -1.096623 15 1 0 1.420157 5.416815 -0.555506 16 1 0 -0.147851 6.180571 -0.110287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473409 0.000000 4 C 2.874357 2.526081 1.487428 0.000000 5 C 2.438010 2.832482 2.526049 1.473400 0.000000 6 C 1.458261 2.438010 2.874327 2.468867 1.346701 7 H 1.088653 2.133812 3.470277 3.961339 3.392991 8 H 2.129897 1.089968 2.187331 3.497590 3.922332 9 H 3.441690 3.922345 3.497596 2.187350 1.089977 10 H 2.183698 3.392992 3.961306 3.470278 2.133806 11 C 4.216050 3.778385 2.485829 1.343488 2.442065 12 C 3.674063 2.442070 1.343486 2.485807 3.778340 13 H 4.043871 2.703149 2.136890 3.485921 4.661485 14 H 4.598398 3.451893 2.140217 2.769462 4.215689 15 H 4.914934 4.215750 2.769514 2.140218 3.451878 16 H 4.875822 4.661534 3.485950 2.136892 2.703118 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441704 2.493667 0.000000 9 H 2.129870 4.305052 5.012143 0.000000 10 H 1.088650 2.457393 4.305081 2.493609 0.000000 11 C 3.674086 5.301825 4.654964 2.638985 4.572655 12 C 4.216004 4.572647 2.638973 4.654971 5.301773 13 H 4.875784 4.765570 2.440690 5.610005 5.933518 14 H 4.914879 5.558960 3.718834 4.918109 5.997372 15 H 4.598418 5.997437 4.918115 3.718833 5.558963 16 H 4.043873 5.933560 5.610013 2.440638 4.765545 11 12 13 14 15 11 C 0.000000 12 C 2.942866 0.000000 13 H 4.021760 1.079468 0.000000 14 H 2.701326 1.079969 1.800030 0.000000 15 H 1.079952 2.701383 3.722292 2.087475 0.000000 16 H 1.079498 4.021780 5.100863 3.722262 1.800053 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848098 -0.728410 -0.031210 2 6 0 0.689944 -1.415457 -0.046807 3 6 0 -0.620463 -0.743723 0.003622 4 6 0 -0.620526 0.743687 -0.003750 5 6 0 0.689842 1.415485 0.046568 6 6 0 1.848044 0.728506 0.031422 7 1 0 2.815345 -1.226946 -0.063798 8 1 0 0.673897 -2.504344 -0.092621 9 1 0 0.673784 2.504402 0.091869 10 1 0 2.815244 1.227114 0.064157 11 6 0 -1.749223 1.470100 -0.061414 12 6 0 -1.749107 -1.470196 0.061541 13 1 0 -1.761129 -2.549582 0.067296 14 1 0 -2.737714 -1.038080 0.109120 15 1 0 -2.737798 1.037961 -0.109073 16 1 0 -1.761274 2.549518 -0.066785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160365 2.3560821 1.3615010 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6739073070 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000001 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872913670768E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 1.0035 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 -0.000047209 -0.000027547 0.000018290 2 6 0.000045004 -0.000020811 -0.000028954 3 6 0.000009267 0.000011023 -0.000002298 4 6 0.000014931 0.000001260 0.000001331 5 6 -0.000005556 0.000059046 0.000011619 6 6 -0.000039882 -0.000034187 0.000014176 7 1 -0.000004478 -0.000014624 0.000007339 8 1 0.000001136 -0.000015055 -0.000004828 9 1 -0.000008223 0.000008610 -0.000002521 10 1 -0.000018339 -0.000000267 0.000000481 11 6 0.000034652 0.000020993 -0.000024700 12 6 0.000038725 0.000044908 -0.000000489 13 1 0.000005263 -0.000019012 0.000002975 14 1 -0.000012637 -0.000011425 -0.000002754 15 1 -0.000007704 -0.000004030 0.000004673 16 1 -0.000004949 0.000001118 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059046 RMS 0.000021072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079898 RMS 0.000018715 Search for a local minimum. Step number 18 out of a maximum of 82 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 5 8 7 10 9 12 11 13 14 15 16 17 18 DE= -3.25D-07 DEPred=-3.70D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 3.70D-03 DXMaxT set to 1.26D-01 ITU= 0 1 1 -1 0 0 -1 0 -1 0 -1 0 -1 1 1 1 1 0 Eigenvalues --- 0.01019 0.01458 0.01524 0.01721 0.01815 Eigenvalues --- 0.02081 0.02153 0.02155 0.02162 0.02230 Eigenvalues --- 0.02310 0.04408 0.04475 0.13765 0.14883 Eigenvalues --- 0.15989 0.16000 0.16003 0.16013 0.16125 Eigenvalues --- 0.16286 0.21926 0.21997 0.24425 0.24999 Eigenvalues --- 0.27490 0.33594 0.33718 0.33725 0.33863 Eigenvalues --- 0.35458 0.36408 0.37058 0.37209 0.38716 Eigenvalues --- 0.42129 0.44897 0.46119 0.47716 0.62139 Eigenvalues --- 0.74808 0.78574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.49641969D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83144 0.12793 0.04072 0.00119 -0.00128 Iteration 1 RMS(Cart)= 0.00015189 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54489 0.00008 0.00005 0.00007 0.00012 2.54501 R2 2.75571 0.00004 0.00004 0.00004 0.00008 2.75579 R3 2.05726 0.00002 0.00000 0.00003 0.00004 2.05729 R4 2.78434 0.00005 0.00002 0.00007 0.00008 2.78442 R5 2.05974 0.00001 0.00002 0.00001 0.00003 2.05977 R6 2.81083 0.00002 -0.00001 0.00006 0.00004 2.81087 R7 2.53882 0.00003 0.00003 -0.00001 0.00002 2.53884 R8 2.78432 0.00005 0.00002 0.00007 0.00010 2.78442 R9 2.53882 0.00003 0.00000 0.00001 0.00002 2.53884 R10 2.54490 0.00008 0.00005 0.00007 0.00012 2.54502 R11 2.05976 0.00001 0.00002 0.00000 0.00002 2.05978 R12 2.05725 0.00002 0.00001 0.00003 0.00004 2.05729 R13 2.04081 -0.00001 0.00000 -0.00002 -0.00001 2.04080 R14 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 R15 2.03990 0.00002 0.00002 0.00000 0.00002 2.03992 R16 2.04084 -0.00002 -0.00003 0.00001 -0.00002 2.04082 A1 2.10617 0.00000 0.00000 0.00000 0.00000 2.10617 A2 2.12953 0.00000 -0.00002 0.00000 -0.00001 2.12952 A3 2.04748 0.00000 0.00002 0.00000 0.00002 2.04750 A4 2.13160 0.00000 -0.00001 0.00001 0.00000 2.13160 A5 2.12094 -0.00001 -0.00001 -0.00003 -0.00003 2.12091 A6 2.03063 0.00001 0.00002 0.00002 0.00004 2.03067 A7 2.04403 0.00000 0.00001 0.00000 0.00001 2.04404 A8 2.09682 0.00001 0.00004 -0.00001 0.00003 2.09685 A9 2.14231 -0.00002 -0.00005 0.00001 -0.00004 2.14227 A10 2.04400 0.00001 0.00001 0.00001 0.00002 2.04402 A11 2.14234 -0.00002 -0.00005 -0.00001 -0.00005 2.14229 A12 2.09682 0.00001 0.00003 0.00000 0.00003 2.09685 A13 2.13163 0.00000 -0.00001 -0.00001 -0.00001 2.13162 A14 2.03066 0.00000 0.00002 0.00000 0.00002 2.03068 A15 2.12088 0.00000 -0.00002 0.00001 -0.00001 2.12088 A16 2.10617 -0.00001 -0.00001 0.00000 0.00000 2.10617 A17 2.04749 0.00000 0.00002 -0.00001 0.00001 2.04750 A18 2.12952 0.00000 -0.00002 0.00001 -0.00001 2.12952 A19 2.15865 0.00000 0.00000 0.00000 0.00000 2.15865 A20 2.15345 0.00000 -0.00001 -0.00001 -0.00002 2.15343 A21 1.97108 0.00000 0.00001 0.00001 0.00002 1.97110 A22 2.15350 -0.00001 0.00003 -0.00006 -0.00003 2.15347 A23 2.15863 0.00000 -0.00004 0.00003 -0.00001 2.15862 A24 1.97106 0.00001 0.00001 0.00003 0.00004 1.97110 D1 -0.00463 0.00000 -0.00012 0.00034 0.00023 -0.00440 D2 -3.14073 0.00000 -0.00018 0.00031 0.00013 -3.14060 D3 3.13644 0.00000 -0.00018 0.00044 0.00026 3.13670 D4 0.00034 0.00000 -0.00025 0.00041 0.00016 0.00050 D5 -0.02443 0.00000 0.00011 -0.00023 -0.00012 -0.02455 D6 3.11790 0.00000 0.00018 -0.00044 -0.00027 3.11763 D7 3.11766 0.00000 0.00018 -0.00033 -0.00015 3.11751 D8 -0.02320 0.00000 0.00024 -0.00054 -0.00030 -0.02349 D9 0.05831 -0.00001 0.00005 -0.00029 -0.00024 0.05807 D10 -3.07639 -0.00001 0.00012 -0.00045 -0.00033 -3.07672 D11 -3.08851 0.00000 0.00011 -0.00026 -0.00015 -3.08865 D12 0.05998 0.00000 0.00018 -0.00042 -0.00024 0.05974 D13 -0.08192 0.00000 0.00001 0.00013 0.00014 -0.08177 D14 3.05273 0.00001 0.00003 0.00016 0.00019 3.05292 D15 3.05259 0.00000 -0.00006 0.00029 0.00023 3.05282 D16 -0.09595 0.00001 -0.00004 0.00032 0.00028 -0.09567 D17 -0.00749 0.00000 -0.00012 -0.00005 -0.00017 -0.00766 D18 3.13191 -0.00001 -0.00012 -0.00012 -0.00024 3.13168 D19 3.14140 0.00000 -0.00005 -0.00022 -0.00026 3.14113 D20 -0.00238 -0.00001 -0.00005 -0.00028 -0.00033 -0.00272 D21 0.05783 0.00000 -0.00002 -0.00003 -0.00005 0.05778 D22 -3.08904 0.00000 0.00006 0.00001 0.00008 -3.08896 D23 -3.07701 0.00000 -0.00003 -0.00006 -0.00010 -3.07710 D24 0.05931 0.00000 0.00005 -0.00001 0.00003 0.05935 D25 -0.00272 0.00000 0.00005 -0.00010 -0.00005 -0.00277 D26 3.14098 0.00000 0.00010 -0.00002 0.00008 3.14106 D27 3.13172 0.00000 0.00006 -0.00007 -0.00001 3.13172 D28 -0.00776 0.00000 0.00012 0.00001 0.00013 -0.00764 D29 -0.00413 0.00000 -0.00004 0.00007 0.00003 -0.00410 D30 3.13669 0.00000 -0.00011 0.00030 0.00019 3.13687 D31 -3.14018 0.00000 -0.00013 0.00002 -0.00010 -3.14028 D32 0.00064 0.00000 -0.00020 0.00024 0.00005 0.00069 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-3.108352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0001 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0886 -DE/DX = 0.0 ! ! R13 R(11,15) 1.08 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,14) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6749 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0132 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3119 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1318 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5211 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3464 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1143 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.139 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.7455 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1125 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7472 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1391 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1334 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3482 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5177 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6748 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3124 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0128 -DE/DX = 0.0 ! ! A19 A(4,11,15) 123.6816 -DE/DX = 0.0 ! ! A20 A(4,11,16) 123.3838 -DE/DX = 0.0 ! ! A21 A(15,11,16) 112.9345 -DE/DX = 0.0 ! ! A22 A(3,12,13) 123.3863 -DE/DX = 0.0 ! ! A23 A(3,12,14) 123.6803 -DE/DX = 0.0 ! ! A24 A(13,12,14) 112.9333 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2652 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9506 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7048 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0194 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3999 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 178.6423 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.6287 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -1.329 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.3409 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -176.2642 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -176.9584 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 3.4365 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.6936 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.9084 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 174.9004 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -5.4976 -DE/DX = 0.0 ! ! D17 D(2,3,12,13) -0.429 -DE/DX = 0.0 ! ! D18 D(2,3,12,14) 179.4455 -DE/DX = 0.0 ! ! D19 D(4,3,12,13) 179.9889 -DE/DX = 0.0 ! ! D20 D(4,3,12,14) -0.1366 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.3133 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -176.9888 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -176.2996 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 3.3983 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -0.1558 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 179.9648 -DE/DX = 0.0 ! ! D27 D(5,4,11,15) 179.4346 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -0.4448 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2367 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.719 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.9192 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) 0.0365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426074 1.487582 0.229774 2 6 0 -0.135618 1.519259 -0.154047 3 6 0 0.571728 2.783888 -0.421087 4 6 0 -0.177992 4.044892 -0.175664 5 6 0 -1.594370 3.919700 0.210481 6 6 0 -2.181123 2.723002 0.403451 7 1 0 -1.948187 0.551844 0.422022 8 1 0 0.441441 0.604451 -0.288812 9 1 0 -2.145276 4.851556 0.337741 10 1 0 -3.226654 2.632905 0.693117 11 6 0 0.386487 5.259090 -0.285420 12 6 0 1.836422 2.766778 -0.874088 13 1 0 2.390138 1.858092 -1.055581 14 1 0 2.404982 3.657592 -1.096623 15 1 0 1.420157 5.416815 -0.555506 16 1 0 -0.147851 6.180571 -0.110287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473409 0.000000 4 C 2.874357 2.526081 1.487428 0.000000 5 C 2.438010 2.832482 2.526049 1.473400 0.000000 6 C 1.458261 2.438010 2.874327 2.468867 1.346701 7 H 1.088653 2.133812 3.470277 3.961339 3.392991 8 H 2.129897 1.089968 2.187331 3.497590 3.922332 9 H 3.441690 3.922345 3.497596 2.187350 1.089977 10 H 2.183698 3.392992 3.961306 3.470278 2.133806 11 C 4.216050 3.778385 2.485829 1.343488 2.442065 12 C 3.674063 2.442070 1.343486 2.485807 3.778340 13 H 4.043871 2.703149 2.136890 3.485921 4.661485 14 H 4.598398 3.451893 2.140217 2.769462 4.215689 15 H 4.914934 4.215750 2.769514 2.140218 3.451878 16 H 4.875822 4.661534 3.485950 2.136892 2.703118 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441704 2.493667 0.000000 9 H 2.129870 4.305052 5.012143 0.000000 10 H 1.088650 2.457393 4.305081 2.493609 0.000000 11 C 3.674086 5.301825 4.654964 2.638985 4.572655 12 C 4.216004 4.572647 2.638973 4.654971 5.301773 13 H 4.875784 4.765570 2.440690 5.610005 5.933518 14 H 4.914879 5.558960 3.718834 4.918109 5.997372 15 H 4.598418 5.997437 4.918115 3.718833 5.558963 16 H 4.043873 5.933560 5.610013 2.440638 4.765545 11 12 13 14 15 11 C 0.000000 12 C 2.942866 0.000000 13 H 4.021760 1.079468 0.000000 14 H 2.701326 1.079969 1.800030 0.000000 15 H 1.079952 2.701383 3.722292 2.087475 0.000000 16 H 1.079498 4.021780 5.100863 3.722262 1.800053 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848098 -0.728410 -0.031210 2 6 0 0.689944 -1.415457 -0.046807 3 6 0 -0.620463 -0.743723 0.003622 4 6 0 -0.620526 0.743687 -0.003750 5 6 0 0.689842 1.415485 0.046568 6 6 0 1.848044 0.728506 0.031422 7 1 0 2.815345 -1.226946 -0.063798 8 1 0 0.673897 -2.504344 -0.092621 9 1 0 0.673784 2.504402 0.091869 10 1 0 2.815244 1.227114 0.064157 11 6 0 -1.749223 1.470100 -0.061414 12 6 0 -1.749107 -1.470196 0.061541 13 1 0 -1.761129 -2.549582 0.067296 14 1 0 -2.737714 -1.038080 0.109120 15 1 0 -2.737798 1.037961 -0.109073 16 1 0 -1.761274 2.549518 -0.066785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160365 2.3560821 1.3615010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08642 -1.00933 -0.98688 -0.89967 -0.83285 Alpha occ. eigenvalues -- -0.76405 -0.71671 -0.62556 -0.60210 -0.58947 Alpha occ. eigenvalues -- -0.52469 -0.52040 -0.50377 -0.48922 -0.48375 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39625 -0.39475 -0.31581 Alpha virt. eigenvalues -- -0.02492 0.04202 0.04229 0.09810 0.14375 Alpha virt. eigenvalues -- 0.14654 0.15761 0.17102 0.19254 0.20049 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22067 0.22225 Alpha virt. eigenvalues -- 0.22527 0.22715 0.23029 0.23127 0.24276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937911 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138160 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853867 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366089 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843589 0.000000 0.000000 0.000000 14 H 0.000000 0.841731 0.000000 0.000000 15 H 0.000000 0.000000 0.841733 0.000000 16 H 0.000000 0.000000 0.000000 0.843587 Mulliken charges: 1 1 C -0.138162 2 C -0.169425 3 C 0.062089 4 C 0.062090 5 C -0.169431 6 C -0.138160 7 H 0.146133 8 H 0.150778 9 H 0.150776 10 H 0.146133 11 C -0.366089 12 C -0.366092 13 H 0.156411 14 H 0.158269 15 H 0.158267 16 H 0.156413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018647 3 C 0.062089 4 C 0.062090 5 C -0.018655 6 C 0.007973 11 C -0.051409 12 C -0.051413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2476 Y= 0.0001 Z= -0.0001 Tot= 0.2476 N-N= 1.866739073070D+02 E-N=-3.231442951060D+02 KE=-2.480853048054D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8|MG5715|28-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.42607415,1.4875816658,0.229773522|C,-0.1356179447, 1.5192587094,-0.1540473072|C,0.5717275434,2.7838879131,-0.421086841|C, -0.17799183,4.0448921693,-0.1756635832|C,-1.5943699743,3.9196997292,0. 2104806379|C,-2.1811232333,2.7230018023,0.4034508123|H,-1.9481874136,0 .5518441259,0.4220215445|H,0.4414409192,0.6044512538,-0.2888120116|H,- 2.1452760902,4.8515561493,0.3377410348|H,-3.2266538524,2.6329047309,0. 6931166221|C,0.3864873721,5.2590900936,-0.2854200532|C,1.8364222398,2. 7667779636,-0.8740880211|H,2.390138001,1.8580915599,-1.0555814403|H,2. 4049817938,3.6575924874,-1.0966229674|H,1.420156759,5.4168154327,-0.55 55056549|H,-0.1478514198,6.1805710938,-0.1102873536||Version=EM64W-G09 RevD.01|State=1-A|HF=0.0872914|RMSD=3.254e-009|RMSF=2.107e-005|Dipole= -0.0789618,-0.0516458,0.0243051|PG=C01 [X(C8H8)]||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:46:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.42607415,1.4875816658,0.229773522 C,0,-0.1356179447,1.5192587094,-0.1540473072 C,0,0.5717275434,2.7838879131,-0.421086841 C,0,-0.17799183,4.0448921693,-0.1756635832 C,0,-1.5943699743,3.9196997292,0.2104806379 C,0,-2.1811232333,2.7230018023,0.4034508123 H,0,-1.9481874136,0.5518441259,0.4220215445 H,0,0.4414409192,0.6044512538,-0.2888120116 H,0,-2.1452760902,4.8515561493,0.3377410348 H,0,-3.2266538524,2.6329047309,0.6931166221 C,0,0.3864873721,5.2590900936,-0.2854200532 C,0,1.8364222398,2.7667779636,-0.8740880211 H,0,2.390138001,1.8580915599,-1.0555814403 H,0,2.4049817938,3.6575924874,-1.0966229674 H,0,1.420156759,5.4168154327,-0.5555056549 H,0,-0.1478514198,6.1805710938,-0.1102873536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6749 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0132 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3119 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1318 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5211 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3464 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1143 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.139 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.7455 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1125 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7472 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1391 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1334 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3482 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5177 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6748 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3124 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0128 calculate D2E/DX2 analytically ! ! A19 A(4,11,15) 123.6816 calculate D2E/DX2 analytically ! ! A20 A(4,11,16) 123.3838 calculate D2E/DX2 analytically ! ! A21 A(15,11,16) 112.9345 calculate D2E/DX2 analytically ! ! A22 A(3,12,13) 123.3863 calculate D2E/DX2 analytically ! ! A23 A(3,12,14) 123.6803 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 112.9333 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2652 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9506 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7048 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0194 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3999 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 178.6423 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 178.6287 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -1.329 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.3409 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -176.2642 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -176.9584 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 3.4365 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.6936 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.9084 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 174.9004 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -5.4976 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,13) -0.429 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,14) 179.4455 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,13) 179.9889 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,14) -0.1366 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.3133 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -176.9888 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -176.2996 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 3.3983 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -0.1558 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 179.9648 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,15) 179.4346 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -0.4448 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2367 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.719 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.9192 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) 0.0365 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 -1.426074 1.487582 0.229774 2 6 0 -0.135618 1.519259 -0.154047 3 6 0 0.571728 2.783888 -0.421087 4 6 0 -0.177992 4.044892 -0.175664 5 6 0 -1.594370 3.919700 0.210481 6 6 0 -2.181123 2.723002 0.403451 7 1 0 -1.948187 0.551844 0.422022 8 1 0 0.441441 0.604451 -0.288812 9 1 0 -2.145276 4.851556 0.337741 10 1 0 -3.226654 2.632905 0.693117 11 6 0 0.386487 5.259090 -0.285420 12 6 0 1.836422 2.766778 -0.874088 13 1 0 2.390138 1.858092 -1.055581 14 1 0 2.404982 3.657592 -1.096623 15 1 0 1.420157 5.416815 -0.555506 16 1 0 -0.147851 6.180571 -0.110287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468854 1.473409 0.000000 4 C 2.874357 2.526081 1.487428 0.000000 5 C 2.438010 2.832482 2.526049 1.473400 0.000000 6 C 1.458261 2.438010 2.874327 2.468867 1.346701 7 H 1.088653 2.133812 3.470277 3.961339 3.392991 8 H 2.129897 1.089968 2.187331 3.497590 3.922332 9 H 3.441690 3.922345 3.497596 2.187350 1.089977 10 H 2.183698 3.392992 3.961306 3.470278 2.133806 11 C 4.216050 3.778385 2.485829 1.343488 2.442065 12 C 3.674063 2.442070 1.343486 2.485807 3.778340 13 H 4.043871 2.703149 2.136890 3.485921 4.661485 14 H 4.598398 3.451893 2.140217 2.769462 4.215689 15 H 4.914934 4.215750 2.769514 2.140218 3.451878 16 H 4.875822 4.661534 3.485950 2.136892 2.703118 6 7 8 9 10 6 C 0.000000 7 H 2.183696 0.000000 8 H 3.441704 2.493667 0.000000 9 H 2.129870 4.305052 5.012143 0.000000 10 H 1.088650 2.457393 4.305081 2.493609 0.000000 11 C 3.674086 5.301825 4.654964 2.638985 4.572655 12 C 4.216004 4.572647 2.638973 4.654971 5.301773 13 H 4.875784 4.765570 2.440690 5.610005 5.933518 14 H 4.914879 5.558960 3.718834 4.918109 5.997372 15 H 4.598418 5.997437 4.918115 3.718833 5.558963 16 H 4.043873 5.933560 5.610013 2.440638 4.765545 11 12 13 14 15 11 C 0.000000 12 C 2.942866 0.000000 13 H 4.021760 1.079468 0.000000 14 H 2.701326 1.079969 1.800030 0.000000 15 H 1.079952 2.701383 3.722292 2.087475 0.000000 16 H 1.079498 4.021780 5.100863 3.722262 1.800053 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848098 -0.728410 -0.031210 2 6 0 0.689944 -1.415457 -0.046807 3 6 0 -0.620463 -0.743723 0.003622 4 6 0 -0.620526 0.743687 -0.003750 5 6 0 0.689842 1.415485 0.046568 6 6 0 1.848044 0.728506 0.031422 7 1 0 2.815345 -1.226946 -0.063798 8 1 0 0.673897 -2.504344 -0.092621 9 1 0 0.673784 2.504402 0.091869 10 1 0 2.815244 1.227114 0.064157 11 6 0 -1.749223 1.470100 -0.061414 12 6 0 -1.749107 -1.470196 0.061541 13 1 0 -1.761129 -2.549582 0.067296 14 1 0 -2.737714 -1.038080 0.109120 15 1 0 -2.737798 1.037961 -0.109073 16 1 0 -1.761274 2.549518 -0.066785 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160365 2.3560821 1.3615010 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6739073070 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 3\reactant\reactant_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872913670757E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08642 -1.00933 -0.98688 -0.89967 -0.83285 Alpha occ. eigenvalues -- -0.76405 -0.71671 -0.62556 -0.60210 -0.58947 Alpha occ. eigenvalues -- -0.52469 -0.52040 -0.50377 -0.48922 -0.48375 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39625 -0.39475 -0.31581 Alpha virt. eigenvalues -- -0.02492 0.04202 0.04229 0.09810 0.14375 Alpha virt. eigenvalues -- 0.14654 0.15761 0.17102 0.19254 0.20049 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22067 0.22225 Alpha virt. eigenvalues -- 0.22527 0.22715 0.23029 0.23127 0.24276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937911 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169431 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138160 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849222 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849224 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853867 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366089 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366092 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.843589 0.000000 0.000000 0.000000 14 H 0.000000 0.841731 0.000000 0.000000 15 H 0.000000 0.000000 0.841733 0.000000 16 H 0.000000 0.000000 0.000000 0.843587 Mulliken charges: 1 1 C -0.138162 2 C -0.169425 3 C 0.062089 4 C 0.062090 5 C -0.169431 6 C -0.138160 7 H 0.146133 8 H 0.150778 9 H 0.150776 10 H 0.146133 11 C -0.366089 12 C -0.366092 13 H 0.156411 14 H 0.158269 15 H 0.158267 16 H 0.156413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018647 3 C 0.062089 4 C 0.062090 5 C -0.018655 6 C 0.007973 11 C -0.051409 12 C -0.051413 APT charges: 1 1 C -0.153314 2 C -0.193568 3 C 0.072255 4 C 0.072257 5 C -0.193575 6 C -0.153309 7 H 0.178326 8 H 0.172959 9 H 0.172955 10 H 0.178326 11 C -0.463492 12 C -0.463493 13 H 0.221076 14 H 0.165733 15 H 0.165738 16 H 0.221075 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025012 2 C -0.020608 3 C 0.072255 4 C 0.072257 5 C -0.020620 6 C 0.025018 11 C -0.076679 12 C -0.076685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2476 Y= 0.0001 Z= -0.0001 Tot= 0.2476 N-N= 1.866739073070D+02 E-N=-3.231442951049D+02 KE=-2.480853048073D+01 Exact polarizability: 107.225 -0.001 101.729 0.003 -1.183 13.246 Approx polarizability: 84.662 0.000 65.358 0.003 -0.368 8.563 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 --- -4.8323 -4.6466 -4.5264 0.0061 0.0095 0.0883 Low frequencies --- 13.2819 194.1022 336.6151 Diagonal vibrational polarizability: 2.8463075 2.6677813 10.7924871 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 -- 13.2318 194.1022 336.6151 Red. masses -- 3.1297 3.1773 2.5197 Frc consts -- 0.0003 0.0705 0.1682 IR Inten -- 0.0009 0.8186 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.00 0.01 -0.16 -0.02 0.00 0.01 2 6 0.00 -0.01 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 -0.06 0.00 0.00 5 6 0.00 0.01 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 6 6 0.01 0.00 -0.12 0.00 0.01 -0.16 -0.02 0.00 -0.01 7 1 0.01 -0.01 0.24 -0.01 0.02 -0.34 -0.03 -0.01 0.03 8 1 0.01 -0.01 0.35 0.01 -0.01 0.40 -0.02 0.03 0.01 9 1 0.01 0.01 -0.35 -0.01 -0.01 0.40 -0.02 -0.03 -0.01 10 1 0.01 0.01 -0.24 0.01 0.02 -0.34 -0.03 0.01 -0.03 11 6 -0.01 0.00 0.23 0.02 0.00 -0.13 0.09 0.23 0.00 12 6 -0.01 0.00 -0.23 -0.02 0.00 -0.13 0.09 -0.23 0.00 13 1 -0.01 0.00 -0.25 -0.02 0.00 -0.22 0.36 -0.24 0.00 14 1 -0.02 0.00 -0.40 -0.02 0.00 -0.28 -0.01 -0.49 0.01 15 1 -0.02 0.00 0.40 0.02 0.00 -0.28 -0.01 0.49 -0.01 16 1 -0.01 0.00 0.25 0.02 0.00 -0.22 0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.3331 408.2387 420.2559 Red. masses -- 2.0951 2.2988 2.9402 Frc consts -- 0.1842 0.2257 0.3060 IR Inten -- 0.0028 8.6503 2.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 -0.03 0.02 -0.11 -0.06 0.02 0.03 3 6 0.00 0.00 -0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 4 6 0.00 0.00 0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 5 6 0.00 0.00 0.09 0.03 0.02 -0.11 0.06 0.02 0.03 6 6 0.00 0.01 -0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.00 -0.02 0.58 -0.03 -0.03 -0.02 -0.03 -0.18 0.00 8 1 0.00 0.00 -0.10 -0.06 0.04 -0.43 -0.21 0.01 0.12 9 1 0.00 0.00 0.10 0.06 0.04 -0.43 0.21 0.01 0.12 10 1 0.00 0.02 -0.58 0.03 -0.03 -0.02 0.03 -0.18 0.00 11 6 0.00 -0.01 -0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 12 6 0.00 0.01 0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 13 1 -0.02 0.01 -0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 14 1 0.02 0.02 0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.03 15 1 0.02 -0.02 -0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.03 16 1 -0.02 -0.01 0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 475.7978 553.4375 576.4452 Red. masses -- 4.5729 6.5883 1.0733 Frc consts -- 0.6099 1.1889 0.2101 IR Inten -- 0.6943 0.8439 12.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 0.01 0.06 -0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 0.01 0.06 -0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.23 0.04 -0.01 0.15 -0.20 0.03 0.00 0.00 0.11 8 1 0.08 -0.10 -0.10 0.03 0.33 -0.07 0.01 -0.01 0.25 9 1 -0.08 -0.10 -0.10 0.03 -0.33 0.06 -0.01 -0.01 0.25 10 1 -0.23 0.04 -0.01 0.15 0.20 -0.03 0.00 0.00 0.11 11 6 -0.11 0.17 -0.02 -0.16 0.02 -0.01 0.00 0.00 0.01 12 6 0.11 0.17 -0.02 -0.16 -0.02 0.01 0.00 0.00 0.01 13 1 -0.13 0.18 -0.13 -0.15 -0.02 0.09 -0.02 0.00 -0.43 14 1 0.20 0.39 0.02 -0.17 -0.02 -0.08 0.02 0.00 0.48 15 1 -0.20 0.39 0.02 -0.17 0.02 0.08 -0.02 0.00 0.48 16 1 0.13 0.18 -0.13 -0.15 0.02 -0.09 0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.3480 707.5300 804.9840 Red. masses -- 1.1256 2.6683 1.2905 Frc consts -- 0.2351 0.7870 0.4927 IR Inten -- 0.0434 0.0484 71.2959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 0.07 -0.02 0.01 0.05 2 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 0.01 0.00 0.03 0.01 0.00 0.26 0.01 0.00 -0.06 4 6 0.01 0.00 -0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 5 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 -0.01 0.00 -0.04 0.00 0.00 -0.07 0.02 0.01 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 -0.03 0.03 -0.59 8 1 -0.01 0.00 -0.20 -0.02 0.02 -0.48 0.00 0.00 -0.32 9 1 -0.01 0.00 0.20 -0.02 -0.02 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.03 0.03 -0.59 11 6 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 13 1 0.02 0.00 0.45 -0.01 0.00 -0.43 0.01 0.01 -0.06 14 1 -0.02 0.00 -0.48 0.00 -0.01 0.08 0.02 0.01 0.16 15 1 -0.02 0.00 0.48 0.00 0.01 -0.08 -0.02 0.01 0.16 16 1 0.02 0.00 -0.45 -0.01 0.00 0.43 -0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.0266 836.9353 895.6645 Red. masses -- 5.4374 3.4442 1.5251 Frc consts -- 2.1437 1.4214 0.7208 IR Inten -- 3.6257 0.7336 0.0330 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.16 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.21 0.03 -0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 0.01 -0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.21 0.03 -0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 -0.16 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.31 -0.04 -0.20 -0.14 -0.11 0.00 0.01 -0.01 0.39 8 1 -0.09 0.20 -0.11 -0.26 0.15 0.04 0.01 -0.02 0.56 9 1 0.09 0.20 -0.11 -0.26 -0.15 -0.04 0.01 0.02 -0.56 10 1 -0.31 -0.04 -0.20 -0.14 0.11 0.00 0.01 0.01 -0.39 11 6 0.14 -0.05 0.01 0.12 -0.15 0.01 0.00 0.00 0.00 12 6 -0.14 -0.05 0.01 0.12 0.15 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.06 -0.01 0.49 0.13 -0.02 -0.02 0.00 -0.06 14 1 -0.20 -0.21 0.08 0.03 -0.11 -0.01 0.00 0.01 -0.10 15 1 0.20 -0.21 0.08 0.03 0.11 0.00 0.00 -0.01 0.10 16 1 0.01 -0.06 -0.01 0.49 -0.13 0.02 -0.02 0.00 0.06 16 17 18 A A A Frequencies -- 951.9878 954.0117 958.8659 Red. masses -- 1.5673 1.5639 1.4506 Frc consts -- 0.8369 0.8386 0.7858 IR Inten -- 6.0299 2.6950 0.0536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 7 1 -0.08 -0.05 -0.02 -0.08 -0.16 -0.04 0.00 0.03 -0.42 8 1 -0.06 0.07 0.00 -0.11 0.08 0.05 0.02 -0.03 0.54 9 1 -0.05 -0.07 0.00 0.11 0.08 0.05 -0.02 -0.03 0.54 10 1 -0.08 0.05 0.01 0.08 -0.16 -0.04 0.00 0.03 -0.42 11 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.01 0.01 0.01 12 6 0.09 -0.08 0.00 0.07 -0.08 0.00 -0.01 0.01 0.01 13 1 -0.43 -0.04 0.01 -0.42 -0.04 0.02 0.03 0.00 -0.03 14 1 0.27 0.45 -0.02 0.25 0.41 -0.02 -0.02 -0.03 -0.10 15 1 0.27 -0.44 0.02 -0.25 0.42 -0.02 0.02 -0.03 -0.10 16 1 -0.43 0.04 -0.01 0.43 -0.04 0.02 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.6823 1029.1590 1036.7759 Red. masses -- 1.6674 1.3925 1.3613 Frc consts -- 0.9506 0.8690 0.8621 IR Inten -- 0.0001 0.2420 187.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 -0.01 0.02 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 -0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.01 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 -0.01 0.00 0.12 0.01 0.00 -0.12 12 6 0.00 0.00 -0.01 -0.01 0.00 -0.12 -0.01 0.00 -0.12 13 1 0.00 0.00 0.05 0.02 0.00 0.49 0.02 0.00 0.49 14 1 0.01 0.01 0.07 0.03 0.01 0.49 0.02 0.00 0.49 15 1 0.01 -0.01 -0.07 0.03 -0.01 -0.49 -0.02 0.00 0.49 16 1 0.00 0.00 -0.05 0.02 0.00 -0.49 -0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9465 1163.4864 1194.3847 Red. masses -- 1.8778 1.4184 1.0637 Frc consts -- 1.3361 1.1313 0.8940 IR Inten -- 3.3507 16.1227 3.3879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.01 0.26 0.50 0.02 0.29 0.56 0.02 8 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.01 9 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 -0.01 10 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 0.29 -0.56 -0.02 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 13 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 14 1 -0.03 -0.04 0.01 0.04 0.08 0.00 0.02 0.04 0.00 15 1 -0.03 0.04 -0.01 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.6758 1314.8682 1330.4097 Red. masses -- 1.3566 1.2502 1.1734 Frc consts -- 1.2844 1.2735 1.2237 IR Inten -- 0.0147 7.4038 33.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 8 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 9 1 0.67 0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 12 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 13 1 0.14 0.02 -0.01 -0.43 0.01 0.02 0.44 -0.02 -0.02 14 1 -0.04 -0.08 0.00 -0.14 -0.34 0.01 0.18 0.46 -0.01 15 1 0.04 -0.08 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 16 1 -0.14 0.02 -0.01 0.43 0.01 0.02 0.44 0.02 0.02 28 29 30 A A A Frequencies -- 1354.5422 1377.9635 1414.8129 Red. masses -- 1.5162 1.7699 6.0170 Frc consts -- 1.6391 1.9800 7.0963 IR Inten -- 2.1027 4.1084 23.2484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 0.21 0.01 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.01 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 -0.01 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.01 6 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 -0.21 -0.01 7 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.01 8 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.08 -0.06 0.00 9 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.08 0.06 0.00 10 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 0.01 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 13 1 -0.34 0.04 0.02 -0.34 0.04 0.02 -0.23 0.02 0.01 14 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 15 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 -0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1716.0715 1748.9339 1749.2006 Red. masses -- 10.1040 9.4638 9.7365 Frc consts -- 17.5312 17.0555 17.5523 IR Inten -- 0.3180 0.9163 1.3483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 -0.25 -0.14 0.00 -0.11 -0.11 0.00 2 6 0.40 0.18 0.00 0.22 0.11 0.00 0.07 0.07 0.00 3 6 -0.14 -0.07 0.01 0.31 0.18 -0.01 0.36 0.31 -0.02 4 6 -0.14 0.07 -0.01 -0.32 0.18 -0.01 0.36 -0.30 0.02 5 6 0.40 -0.18 0.00 -0.23 0.11 0.00 0.07 -0.07 0.00 6 6 -0.31 0.30 0.01 0.25 -0.15 0.00 -0.11 0.10 0.00 7 1 -0.22 -0.05 0.00 -0.04 0.19 0.01 -0.08 0.00 0.00 8 1 -0.04 0.17 0.01 0.03 0.11 0.00 0.11 0.07 0.00 9 1 -0.04 -0.17 -0.01 -0.04 0.11 0.00 0.11 -0.07 0.00 10 1 -0.22 0.05 0.00 0.04 0.19 0.01 -0.08 0.00 0.00 11 6 0.07 -0.06 0.00 0.28 -0.17 0.01 -0.31 0.21 -0.02 12 6 0.07 0.06 0.00 -0.28 -0.17 0.01 -0.31 -0.21 0.02 13 1 0.01 0.06 0.00 0.03 -0.17 0.00 -0.02 -0.19 0.00 14 1 0.03 -0.01 0.00 -0.16 0.09 0.01 -0.18 0.10 0.01 15 1 0.03 0.01 0.00 0.16 0.09 0.01 -0.18 -0.09 -0.01 16 1 0.01 -0.06 0.00 -0.03 -0.17 0.00 -0.02 0.19 0.00 34 35 36 A A A Frequencies -- 1766.2516 2727.0853 2727.2301 Red. masses -- 9.7976 1.0942 1.0956 Frc consts -- 18.0084 4.7943 4.8013 IR Inten -- 0.0342 37.9240 42.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.19 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.00 8 1 0.10 -0.15 -0.01 0.00 0.08 0.00 0.00 -0.07 0.00 9 1 -0.10 -0.15 -0.01 0.00 0.09 0.00 0.00 0.06 0.00 10 1 -0.03 -0.19 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 11 6 0.19 -0.12 0.01 0.04 0.05 0.00 0.03 0.05 0.00 12 6 -0.19 -0.12 0.01 -0.03 0.05 0.00 0.04 -0.05 0.00 13 1 0.02 -0.13 0.00 -0.04 -0.45 0.00 0.04 0.48 0.00 14 1 -0.10 0.05 0.00 0.47 -0.17 -0.02 -0.51 0.18 0.03 15 1 0.10 0.05 0.00 -0.50 -0.18 -0.02 -0.48 -0.17 -0.02 16 1 -0.02 -0.13 0.00 0.04 -0.48 0.00 0.04 -0.45 0.00 37 38 39 A A A Frequencies -- 2745.1258 2748.7484 2755.7421 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7508 4.7599 4.8026 IR Inten -- 96.0593 39.4936 99.1014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.40 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.24 -0.02 8 1 0.01 0.54 0.02 0.01 0.60 0.03 -0.01 -0.44 -0.02 9 1 -0.01 0.54 0.02 0.01 -0.60 -0.03 0.01 -0.44 -0.02 10 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.49 -0.25 -0.02 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.5574 2782.0077 2788.9398 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8643 4.8080 4.8327 IR Inten -- 189.8558 238.8533 115.9557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 -0.27 -0.02 0.03 -0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 -0.01 0.00 -0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.01 0.00 -0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.02 -0.03 -0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 12 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.02 0.43 -0.18 -0.02 15 1 0.07 0.03 0.00 0.43 0.19 0.02 0.42 0.18 0.02 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.52 0.00 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.16939 765.992491325.55261 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00032 Z 0.00000 -0.00032 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15435 0.11307 0.06534 Rotational constants (GHZ): 3.21604 2.35608 1.36150 Zero-point vibrational energy 325829.3 (Joules/Mol) 77.87508 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.04 279.27 484.31 555.85 587.36 (Kelvin) 604.65 684.57 796.27 829.37 856.57 1017.98 1158.19 1176.96 1204.16 1288.66 1369.70 1372.61 1379.59 1415.30 1480.73 1491.69 1581.14 1674.00 1718.45 1823.90 1891.80 1914.16 1948.88 1982.58 2035.60 2469.04 2516.32 2516.71 2541.24 3923.66 3923.87 3949.62 3954.83 3964.89 3977.58 4002.68 4012.66 Zero-point correction= 0.124102 (Hartree/Particle) Thermal correction to Energy= 0.131221 Thermal correction to Enthalpy= 0.132165 Thermal correction to Gibbs Free Energy= 0.091534 Sum of electronic and zero-point Energies= 0.211393 Sum of electronic and thermal Energies= 0.218512 Sum of electronic and thermal Enthalpies= 0.219456 Sum of electronic and thermal Free Energies= 0.178826 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.507 85.513 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.565 21.546 17.842 Vibration 1 0.593 1.987 7.455 Vibration 2 0.635 1.848 2.188 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.452 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.832 1.304 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.789120D-42 -42.102857 -96.945411 Total V=0 0.954786D+15 14.979906 34.492509 Vib (Bot) 0.699909D-55 -55.154958 -126.998985 Vib (Bot) 1 0.156584D+02 1.194748 2.751010 Vib (Bot) 2 0.102956D+01 0.012650 0.029127 Vib (Bot) 3 0.552800D+00 -0.257432 -0.592759 Vib (Bot) 4 0.465921D+00 -0.331687 -0.763738 Vib (Bot) 5 0.433950D+00 -0.362561 -0.834827 Vib (Bot) 6 0.417734D+00 -0.379101 -0.872911 Vib (Bot) 7 0.352772D+00 -0.452506 -1.041933 Vib (Bot) 8 0.282623D+00 -0.548792 -1.263641 Vib (Bot) 9 0.265289D+00 -0.576281 -1.326937 Vib (Bot) 10 0.252010D+00 -0.598582 -1.378286 Vib (V=0) 0.846847D+02 1.927805 4.438935 Vib (V=0) 1 0.161664D+02 1.208614 2.782936 Vib (V=0) 2 0.164455D+01 0.216046 0.497464 Vib (V=0) 3 0.124538D+01 0.095301 0.219439 Vib (V=0) 4 0.118343D+01 0.073144 0.168421 Vib (V=0) 5 0.116205D+01 0.065225 0.150187 Vib (V=0) 6 0.115154D+01 0.061278 0.141098 Vib (V=0) 7 0.111192D+01 0.046074 0.106090 Vib (V=0) 8 0.107435D+01 0.031145 0.071714 Vib (V=0) 9 0.106602D+01 0.027765 0.063932 Vib (V=0) 10 0.105992D+01 0.025273 0.058192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270212D+06 5.431704 12.506961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047210 -0.000027546 0.000018289 2 6 0.000045004 -0.000020811 -0.000028954 3 6 0.000009267 0.000011023 -0.000002297 4 6 0.000014930 0.000001260 0.000001330 5 6 -0.000005556 0.000059046 0.000011619 6 6 -0.000039881 -0.000034187 0.000014175 7 1 -0.000004478 -0.000014624 0.000007339 8 1 0.000001136 -0.000015055 -0.000004828 9 1 -0.000008223 0.000008611 -0.000002520 10 1 -0.000018339 -0.000000267 0.000000482 11 6 0.000034653 0.000020993 -0.000024699 12 6 0.000038725 0.000044908 -0.000000489 13 1 0.000005263 -0.000019012 0.000002975 14 1 -0.000012637 -0.000011424 -0.000002754 15 1 -0.000007704 -0.000004030 0.000004673 16 1 -0.000004949 0.000001118 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059046 RMS 0.000021072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079899 RMS 0.000018715 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 --- 0.00010 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02031 0.02119 0.02312 0.02338 0.02895 Eigenvalues --- 0.03046 0.04436 0.04448 0.08567 0.08594 Eigenvalues --- 0.10410 0.10603 0.10768 0.10934 0.11205 Eigenvalues --- 0.11218 0.14612 0.14730 0.15334 0.16536 Eigenvalues --- 0.18474 0.26236 0.26378 0.26901 0.26947 Eigenvalues --- 0.27527 0.27965 0.28034 0.28092 0.37859 Eigenvalues --- 0.38722 0.39888 0.42573 0.66348 0.71808 Eigenvalues --- 0.75044 0.76626 Angle between quadratic step and forces= 86.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02447772 RMS(Int)= 0.00013679 Iteration 2 RMS(Cart)= 0.00023714 RMS(Int)= 0.00003133 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54489 0.00008 0.00000 0.00010 0.00011 2.54501 R2 2.75571 0.00004 0.00000 -0.00010 -0.00007 2.75564 R3 2.05726 0.00002 0.00000 0.00006 0.00006 2.05732 R4 2.78434 0.00005 0.00000 0.00003 0.00001 2.78435 R5 2.05974 0.00001 0.00000 0.00010 0.00010 2.05985 R6 2.81083 0.00002 0.00000 0.00005 0.00002 2.81085 R7 2.53882 0.00003 0.00000 0.00017 0.00017 2.53899 R8 2.78432 0.00005 0.00000 0.00004 0.00003 2.78435 R9 2.53882 0.00003 0.00000 0.00017 0.00017 2.53899 R10 2.54490 0.00008 0.00000 0.00009 0.00011 2.54501 R11 2.05976 0.00001 0.00000 0.00009 0.00009 2.05985 R12 2.05725 0.00002 0.00000 0.00007 0.00007 2.05732 R13 2.04081 -0.00001 0.00000 0.00000 0.00000 2.04081 R14 2.03996 0.00000 0.00000 0.00001 0.00001 2.03996 R15 2.03990 0.00002 0.00000 0.00006 0.00006 2.03996 R16 2.04084 -0.00002 0.00000 -0.00003 -0.00003 2.04081 A1 2.10617 0.00000 0.00000 0.00005 0.00002 2.10619 A2 2.12953 0.00000 0.00000 -0.00010 -0.00008 2.12945 A3 2.04748 0.00000 0.00000 0.00005 0.00007 2.04755 A4 2.13160 0.00000 0.00000 0.00049 0.00041 2.13201 A5 2.12094 -0.00001 0.00000 -0.00038 -0.00034 2.12060 A6 2.03063 0.00001 0.00000 -0.00010 -0.00006 2.03057 A7 2.04403 0.00000 0.00000 0.00060 0.00047 2.04450 A8 2.09682 0.00001 0.00000 -0.00057 -0.00050 2.09632 A9 2.14231 -0.00002 0.00000 -0.00002 0.00005 2.14236 A10 2.04400 0.00001 0.00000 0.00063 0.00050 2.04450 A11 2.14234 -0.00002 0.00000 -0.00005 0.00001 2.14236 A12 2.09682 0.00001 0.00000 -0.00057 -0.00051 2.09632 A13 2.13163 0.00000 0.00000 0.00045 0.00038 2.13201 A14 2.03066 0.00000 0.00000 -0.00013 -0.00009 2.03057 A15 2.12088 0.00000 0.00000 -0.00032 -0.00028 2.12060 A16 2.10617 -0.00001 0.00000 0.00005 0.00002 2.10619 A17 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A18 2.12952 0.00000 0.00000 -0.00009 -0.00008 2.12945 A19 2.15865 0.00000 0.00000 0.00002 0.00002 2.15867 A20 2.15345 0.00000 0.00000 -0.00004 -0.00004 2.15341 A21 1.97108 0.00000 0.00000 0.00003 0.00003 1.97110 A22 2.15350 -0.00001 0.00000 -0.00008 -0.00008 2.15341 A23 2.15863 0.00000 0.00000 0.00004 0.00004 2.15867 A24 1.97106 0.00001 0.00000 0.00005 0.00005 1.97110 D1 -0.00463 0.00000 0.00000 0.00212 0.00212 -0.00251 D2 -3.14073 0.00000 0.00000 -0.00015 -0.00015 -3.14088 D3 3.13644 0.00000 0.00000 0.00229 0.00229 3.13873 D4 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D5 -0.02443 0.00000 0.00000 0.00991 0.00991 -0.01452 D6 3.11790 0.00000 0.00000 0.00951 0.00951 3.12741 D7 3.11766 0.00000 0.00000 0.00975 0.00975 3.12741 D8 -0.02320 0.00000 0.00000 0.00936 0.00936 -0.01384 D9 0.05831 -0.00001 0.00000 -0.02406 -0.02407 0.03424 D10 -3.07639 -0.00001 0.00000 -0.02697 -0.02697 -3.10336 D11 -3.08851 0.00000 0.00000 -0.02190 -0.02190 -3.11041 D12 0.05998 0.00000 0.00000 -0.02481 -0.02481 0.03517 D13 -0.08192 0.00000 0.00000 0.03358 0.03358 -0.04834 D14 3.05273 0.00001 0.00000 0.03642 0.03642 3.08915 D15 3.05259 0.00000 0.00000 0.03656 0.03656 3.08915 D16 -0.09595 0.00001 0.00000 0.03941 0.03941 -0.05654 D17 -0.00749 0.00000 0.00000 0.00296 0.00296 -0.00453 D18 3.13191 -0.00001 0.00000 0.00382 0.00382 3.13573 D19 3.14140 0.00000 0.00000 -0.00012 -0.00012 3.14128 D20 -0.00238 -0.00001 0.00000 0.00074 0.00074 -0.00164 D21 0.05783 0.00000 0.00000 -0.02358 -0.02359 0.03424 D22 -3.08904 0.00000 0.00000 -0.02137 -0.02137 -3.11041 D23 -3.07701 0.00000 0.00000 -0.02635 -0.02635 -3.10336 D24 0.05931 0.00000 0.00000 -0.02414 -0.02414 0.03517 D25 -0.00272 0.00000 0.00000 0.00108 0.00108 -0.00164 D26 3.14098 0.00000 0.00000 0.00030 0.00030 3.14128 D27 3.13172 0.00000 0.00000 0.00401 0.00401 3.13573 D28 -0.00776 0.00000 0.00000 0.00323 0.00323 -0.00453 D29 -0.00413 0.00000 0.00000 0.00163 0.00163 -0.00250 D30 3.13669 0.00000 0.00000 0.00204 0.00204 3.13873 D31 -3.14018 0.00000 0.00000 -0.00070 -0.00070 -3.14088 D32 0.00064 0.00000 0.00000 -0.00029 -0.00029 0.00035 Item Value Threshold Converged? 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 17:46:47 2018.