Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6104. 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 06-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm 6.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; ------------- ex3 diene pm6 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.10836 0.35604 0. C -3.7132 0.35604 0. C -3.01566 1.56379 0. C -3.71332 2.7723 -0.0012 C -5.10814 2.77222 -0.00168 C -5.80574 1.56401 -0.00068 H -5.65812 -0.59628 0.00045 H -3.16369 -0.59648 0.00132 H -5.65826 3.7245 -0.00263 H -6.90535 1.5642 -0.00086 C -2.94281 4.10569 -0.00128 H -2.01839 3.98341 -0.52606 H -3.53085 4.85739 -0.48507 C -1.47566 1.5639 0.00089 H -1.11851 2.02575 -0.89579 H -1.11895 0.55629 0.04959 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(3,14) 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(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 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(2,3,14) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,14) 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(4,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 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(1,2,3,14) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 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(14,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,14,15) 117.2638 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -2.7362 estimate D2E/DX2 ! ! D19 D(4,3,14,15) -62.7175 estimate D2E/DX2 ! ! D20 D(4,3,14,16) 177.2825 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(3,4,11,12) 31.3996 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 151.3995 estimate D2E/DX2 ! ! D27 D(5,4,11,12) -148.631 estimate D2E/DX2 ! ! D28 D(5,4,11,13) -28.631 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 -5.108359 0.356037 0.000000 2 6 0 -3.713199 0.356037 0.000000 3 6 0 -3.015661 1.563788 0.000000 4 6 0 -3.713315 2.772297 -0.001199 5 6 0 -5.108140 2.772219 -0.001678 6 6 0 -5.805741 1.564013 -0.000682 7 1 0 -5.658118 -0.596280 0.000450 8 1 0 -3.163691 -0.596476 0.001315 9 1 0 -5.658262 3.724500 -0.002631 10 1 0 -6.905345 1.564196 -0.000862 11 6 0 -2.942811 4.105685 -0.001282 12 1 0 -2.018392 3.983406 -0.526064 13 1 0 -3.530852 4.857390 -0.485066 14 6 0 -1.475661 1.563900 0.000888 15 1 0 -1.118512 2.025749 -0.895795 16 1 0 -1.118949 0.556287 0.049587 --------------------------------------------------------------------- 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 H 4.794001 4.038182 2.669426 2.148263 3.359836 13 H 4.794372 4.531084 3.368757 2.148263 2.658842 14 C 3.828241 2.542737 1.540000 2.543093 3.828178 15 H 4.416930 3.212910 2.148263 2.844405 4.156176 16 H 3.994740 2.602439 2.148263 3.412333 4.563620 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 H 4.524765 5.873529 4.750279 3.686417 5.478205 13 H 4.031883 5.873969 5.487807 2.458060 4.739914 14 C 4.330080 4.707369 2.741654 4.707691 5.429684 15 H 4.794220 5.318488 3.444362 4.928776 5.873787 16 H 4.794169 4.683469 2.347799 5.535853 5.873738 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.934826 2.535003 3.912421 0.000000 15 H 2.907637 2.186070 3.742496 1.070000 0.000000 16 H 3.990901 3.589640 4.960103 1.070000 1.747303 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 1.861849 -0.721994 0.035246 2 6 0 0.642137 -1.398419 0.000298 3 6 0 -0.552625 -0.680361 -0.046164 4 6 0 -0.528053 0.714812 -0.056497 5 6 0 0.691388 1.391010 -0.021076 6 6 0 1.886459 0.672576 0.024403 7 1 0 2.803718 -1.288312 0.071426 8 1 0 0.623100 -2.497882 0.008081 9 1 0 0.711086 2.490565 -0.029201 10 1 0 2.847688 1.205867 0.052123 11 6 0 -1.847457 1.507371 -0.107720 12 1 0 -2.614008 0.956882 0.396525 13 1 0 -1.713662 2.454168 0.372461 14 6 0 -1.898987 -1.426920 -0.085631 15 1 0 -2.464987 -1.188227 0.790480 16 1 0 -1.721197 -2.481516 -0.119051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2976695 2.2621390 1.3503553 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 186.3491967837 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) = 0.225982232649 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0092 ********************************************************************** 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 -- -1.10603 -0.98949 -0.97456 -0.86917 -0.84637 Alpha occ. eigenvalues -- -0.77558 -0.72306 -0.62193 -0.59033 -0.56506 Alpha occ. eigenvalues -- -0.52008 -0.51574 -0.50135 -0.48959 -0.47981 Alpha occ. eigenvalues -- -0.44209 -0.43859 -0.37975 -0.37411 -0.28429 Alpha virt. eigenvalues -- -0.07175 0.01798 0.01962 0.09144 0.13505 Alpha virt. eigenvalues -- 0.14402 0.16787 0.17168 0.17512 0.18024 Alpha virt. eigenvalues -- 0.18362 0.19916 0.20731 0.21507 0.21786 Alpha virt. eigenvalues -- 0.22130 0.22328 0.22602 0.23366 0.24374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.118992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.193933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968208 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.997117 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.162073 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148168 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.851606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842951 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.262728 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.870301 0.000000 0.000000 0.000000 14 C 0.000000 4.303776 0.000000 0.000000 15 H 0.000000 0.000000 0.855328 0.000000 16 H 0.000000 0.000000 0.000000 0.874183 Mulliken charges: 1 1 C -0.118992 2 C -0.193933 3 C 0.031792 4 C 0.002883 5 C -0.162073 6 C -0.148168 7 H 0.148394 8 H 0.157049 9 H 0.156217 10 H 0.150689 11 C -0.262728 12 H 0.142459 13 H 0.129699 14 C -0.303776 15 H 0.144672 16 H 0.125817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029402 2 C -0.036885 3 C 0.031792 4 C 0.002883 5 C -0.005856 6 C 0.002521 11 C 0.009430 14 C -0.033287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3571 Y= -0.1384 Z= 1.6630 Tot= 2.1509 N-N= 1.863491967837D+02 E-N=-3.226276096014D+02 KE=-2.464489540965D+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 0.038812961 -0.034261786 -0.000276826 2 6 -0.041047347 -0.040153042 0.010516490 3 6 0.143397965 0.006687690 0.011301803 4 6 0.074979459 0.130220502 0.008076790 5 6 -0.056618891 -0.016403697 0.004240039 6 6 -0.010627197 0.051353332 -0.000235984 7 1 0.002583071 0.004317212 -0.001064186 8 1 -0.002787242 0.004185114 0.000359566 9 1 0.002390813 -0.004282578 0.000361215 10 1 0.005156183 0.000048445 -0.000347069 11 6 -0.072280876 -0.116347543 -0.061574452 12 1 0.017973607 0.008175979 0.023076799 13 1 -0.000910768 0.017646143 0.021733800 14 6 -0.130619866 -0.035494561 -0.050488917 15 1 0.016076087 0.023055573 0.017272700 16 1 0.013522042 0.001253219 0.017048231 ------------------------------------------------------------------- Cartesian Forces: Max 0.143397965 RMS 0.046212242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106006392 RMS 0.022740269 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 0.01539 0.01590 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.05087 0.05087 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=-1.11233224D-01 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.03555864 RMS(Int)= 0.00407551 Iteration 2 RMS(Cart)= 0.00330503 RMS(Int)= 0.00252394 Iteration 3 RMS(Cart)= 0.00001638 RMS(Int)= 0.00252391 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00252391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.02167 0.00000 -0.02304 -0.02305 2.61342 R2 2.63584 0.03910 0.00000 0.03836 0.03834 2.67419 R3 2.07796 -0.00503 0.00000 -0.00662 -0.00662 2.07135 R4 2.63562 0.03892 0.00000 0.04066 0.04067 2.67629 R5 2.07805 -0.00502 0.00000 -0.00660 -0.00660 2.07145 R6 2.63697 0.04185 0.00000 0.04458 0.04460 2.68158 R7 2.91018 -0.10103 0.00000 -0.15030 -0.15030 2.75988 R8 2.63584 0.03997 0.00000 0.04175 0.04176 2.67760 R9 2.91018 -0.10601 0.00000 -0.15770 -0.15770 2.75248 R10 2.63643 -0.02240 0.00000 -0.02378 -0.02379 2.61264 R11 2.07825 -0.00490 0.00000 -0.00645 -0.00645 2.07180 R12 2.07795 -0.00516 0.00000 -0.00678 -0.00678 2.07117 R13 2.02201 0.00328 0.00000 0.00400 0.00400 2.02600 R14 2.02201 0.00307 0.00000 0.00375 0.00375 2.02575 R15 2.02201 0.00084 0.00000 0.00103 0.00103 2.02303 R16 2.02201 0.00410 0.00000 0.00501 0.00501 2.02701 A1 2.09437 0.00706 0.00000 0.00791 0.00788 2.10225 A2 2.09435 -0.00361 0.00000 -0.00413 -0.00412 2.09023 A3 2.09447 -0.00345 0.00000 -0.00378 -0.00376 2.09071 A4 2.09455 0.00018 0.00000 0.00007 0.00006 2.09460 A5 2.09406 -0.00042 0.00000 -0.00076 -0.00076 2.09330 A6 2.09458 0.00025 0.00000 0.00070 0.00070 2.09528 A7 2.09429 -0.00698 0.00000 -0.00758 -0.00756 2.08673 A8 2.09462 0.00128 0.00000 0.00018 0.00016 2.09478 A9 2.09427 0.00570 0.00000 0.00740 0.00738 2.10165 A10 2.09429 -0.00741 0.00000 -0.00827 -0.00826 2.08603 A11 2.09407 0.00742 0.00000 0.01021 0.01017 2.10424 A12 2.09483 -0.00001 0.00000 -0.00194 -0.00197 2.09286 A13 2.09448 0.00047 0.00000 0.00062 0.00062 2.09510 A14 2.09459 -0.00016 0.00000 -0.00015 -0.00015 2.09445 A15 2.09411 -0.00031 0.00000 -0.00047 -0.00047 2.09364 A16 2.09440 0.00668 0.00000 0.00726 0.00723 2.10163 A17 2.09453 -0.00329 0.00000 -0.00352 -0.00350 2.09103 A18 2.09426 -0.00339 0.00000 -0.00374 -0.00373 2.09053 A19 1.91063 0.03387 0.00000 0.09125 0.08440 1.99504 A20 1.91063 0.03134 0.00000 0.08575 0.07888 1.98951 A21 1.91063 0.00349 0.00000 0.04280 0.03236 1.94299 A22 1.91063 0.03515 0.00000 0.09288 0.08684 1.99748 A23 1.91063 0.02733 0.00000 0.07589 0.06979 1.98043 A24 1.91063 0.00249 0.00000 0.03834 0.02898 1.93961 D1 0.00056 -0.00154 0.00000 -0.00696 -0.00698 -0.00642 D2 3.14078 -0.00047 0.00000 -0.00223 -0.00225 3.13852 D3 -3.14112 -0.00140 0.00000 -0.00625 -0.00625 3.13581 D4 -0.00091 -0.00033 0.00000 -0.00151 -0.00152 -0.00243 D5 0.00026 0.00001 0.00000 0.00006 0.00006 0.00032 D6 3.14140 0.00046 0.00000 0.00211 0.00212 -3.13966 D7 -3.14124 -0.00013 0.00000 -0.00066 -0.00067 3.14127 D8 -0.00010 0.00031 0.00000 0.00139 0.00139 0.00129 D9 -0.00099 0.00177 0.00000 0.00789 0.00786 0.00687 D10 3.14093 0.00022 0.00000 0.00076 0.00076 -3.14149 D11 -3.14120 0.00070 0.00000 0.00316 0.00312 -3.13808 D12 0.00072 -0.00084 0.00000 -0.00397 -0.00397 -0.00326 D13 0.00060 -0.00045 0.00000 -0.00191 -0.00191 -0.00131 D14 -3.14153 -0.00283 0.00000 -0.01298 -0.01298 3.12868 D15 -3.14132 0.00109 0.00000 0.00522 0.00521 -3.13611 D16 -0.00026 -0.00129 0.00000 -0.00585 -0.00586 -0.00612 D17 2.04664 0.02682 0.00000 0.10672 0.10999 2.15663 D18 -0.04776 -0.01449 0.00000 -0.04359 -0.04683 -0.09459 D19 -1.09463 0.02528 0.00000 0.09960 0.10284 -0.99179 D20 3.09416 -0.01603 0.00000 -0.05071 -0.05398 3.04018 D21 0.00023 -0.00109 0.00000 -0.00500 -0.00496 -0.00473 D22 -3.14158 -0.00076 0.00000 -0.00353 -0.00349 3.13811 D23 -3.14083 0.00129 0.00000 0.00607 0.00604 -3.13479 D24 0.00054 0.00162 0.00000 0.00754 0.00751 0.00805 D25 0.54803 -0.02186 0.00000 -0.07980 -0.08337 0.46465 D26 2.64242 0.02235 0.00000 0.08101 0.08463 2.72705 D27 -2.59410 -0.02424 0.00000 -0.09087 -0.09449 -2.68859 D28 -0.49971 0.01996 0.00000 0.06994 0.07351 -0.42619 D29 -0.00066 0.00130 0.00000 0.00592 0.00594 0.00528 D30 3.14138 0.00086 0.00000 0.00387 0.00388 -3.13792 D31 3.14116 0.00097 0.00000 0.00445 0.00447 -3.13756 D32 0.00001 0.00053 0.00000 0.00241 0.00241 0.00242 Item Value Threshold Converged? Maximum Force 0.106006 0.000450 NO RMS Force 0.022740 0.000300 NO Maximum Displacement 0.105173 0.001800 NO RMS Displacement 0.035363 0.001200 NO Predicted change in Energy=-5.430518D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.095944 0.352367 0.009666 2 6 0 -3.713116 0.337313 -0.002182 3 6 0 -2.991642 1.555702 -0.028993 4 6 0 -3.696988 2.786998 -0.035060 5 6 0 -5.113767 2.780116 -0.015818 6 6 0 -5.799869 1.579970 0.003006 7 1 0 -5.650253 -0.593129 0.024922 8 1 0 -3.176357 -0.618406 0.006015 9 1 0 -5.666661 3.726838 -0.017035 10 1 0 -6.895826 1.579626 0.014359 11 6 0 -2.976882 4.053036 -0.046283 12 1 0 -2.000953 4.001752 -0.487146 13 1 0 -3.541960 4.872355 -0.444465 14 6 0 -1.531317 1.540060 -0.041634 15 1 0 -1.089795 2.060423 -0.866465 16 1 0 -1.113678 0.557730 0.064095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382961 0.000000 3 C 2.424375 1.416233 0.000000 4 C 2.808292 2.449959 1.419029 0.000000 5 C 2.427948 2.815901 2.450057 1.416926 0.000000 6 C 1.415119 2.428737 2.808514 2.424968 1.382548 7 H 1.096110 2.149177 3.418859 3.904370 3.415883 8 H 2.151098 1.096163 2.182221 3.445217 3.912030 9 H 3.422497 3.912217 3.445244 2.182484 1.096347 10 H 2.178477 3.416615 3.904498 3.419467 2.148911 11 C 4.264798 3.788216 2.497438 1.456547 2.487475 12 H 4.810800 4.073673 2.678532 2.134607 3.377005 13 H 4.801186 4.559771 3.387573 2.130812 2.651750 14 C 3.757634 2.491667 1.460464 2.499006 3.791089 15 H 4.442328 3.255442 2.138486 2.831361 4.175393 16 H 3.987929 2.609608 2.128700 3.413644 4.576691 6 7 8 9 10 6 C 0.000000 7 H 2.178354 0.000000 8 H 3.422817 2.474098 0.000000 9 H 2.151090 4.320202 5.008322 0.000000 10 H 1.096016 2.504481 4.320400 2.474339 0.000000 11 C 3.753363 5.360861 4.675991 2.709644 4.634604 12 H 4.531781 5.890038 4.792770 3.705941 5.484340 13 H 4.017235 5.876797 5.521326 2.451379 4.722393 14 C 4.268972 4.639027 2.714296 4.677999 5.364947 15 H 4.813689 5.351046 3.505864 4.944307 5.892114 16 H 4.796779 4.680441 2.375145 5.547927 5.871966 11 12 13 14 15 11 C 0.000000 12 H 1.072114 0.000000 13 H 1.071982 1.770445 0.000000 14 C 2.899091 2.545381 3.912690 0.000000 15 H 2.864316 2.177809 3.754751 1.070544 0.000000 16 H 3.962434 3.598947 4.977065 1.072649 1.767654 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 1.845682 -0.732295 0.031230 2 6 0 0.642186 -1.412825 -0.001260 3 6 0 -0.577470 -0.693809 -0.035430 4 6 0 -0.553710 0.724992 -0.044506 5 6 0 0.690390 1.402615 -0.017627 6 6 0 1.869953 0.682591 0.022814 7 1 0 2.787048 -1.292894 0.063110 8 1 0 0.633279 -2.508946 0.002646 9 1 0 0.718055 2.498567 -0.027707 10 1 0 2.829781 1.211171 0.046981 11 6 0 -1.794454 1.486218 -0.095675 12 1 0 -2.642937 0.975256 0.314719 13 1 0 -1.711908 2.481003 0.295138 14 6 0 -1.848543 -1.412251 -0.069620 15 1 0 -2.521369 -1.160285 0.724032 16 1 0 -1.736156 -2.475289 -0.158469 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2917245 2.3179014 1.3669791 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 186.8334678171 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000432 0.000777 0.000476 Ang= 0.12 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) = 0.167226114351 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032162143 -0.024734332 -0.000208962 2 6 -0.038718575 -0.027746813 0.011961495 3 6 0.110537677 0.002710076 0.009806463 4 6 0.053920713 0.100925430 0.004951731 5 6 -0.044459621 -0.020016905 0.004273232 6 6 -0.005367390 0.040514862 -0.000210056 7 1 0.000527046 0.003664754 -0.001112909 8 1 -0.000824627 0.003820106 0.000128315 9 1 0.002989414 -0.002500744 0.000107751 10 1 0.003508664 -0.001442583 -0.000308368 11 6 -0.053704176 -0.085307668 -0.055313521 12 1 0.013025213 0.007174742 0.020671101 13 1 0.000233156 0.013562760 0.019603770 14 6 -0.097916510 -0.032687405 -0.045255558 15 1 0.013638332 0.020714538 0.018667776 16 1 0.010448541 0.001349181 0.012237739 ------------------------------------------------------------------- Cartesian Forces: Max 0.110537677 RMS 0.035937016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076004917 RMS 0.017350576 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= -5.88D-02 DEPred=-5.43D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D-01 1.1249D+00 Trust test= 1.08D+00 RLast= 3.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.01534 0.01586 0.02152 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.03480 0.03911 0.14156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16223 0.19947 0.22000 0.23361 0.24482 Eigenvalues --- 0.24999 0.25446 0.28533 0.33696 0.33715 Eigenvalues --- 0.33724 0.33726 0.37223 0.37230 0.37230 Eigenvalues --- 0.37238 0.41177 0.42303 0.45085 0.46420 Eigenvalues --- 0.46467 0.46581 RFO step: Lambda=-1.13630101D-02 EMin= 2.29256517D-03 Quartic linear search produced a step of 1.66030. Iteration 1 RMS(Cart)= 0.08384747 RMS(Int)= 0.04987879 Iteration 2 RMS(Cart)= 0.05370415 RMS(Int)= 0.01212851 Iteration 3 RMS(Cart)= 0.00848755 RMS(Int)= 0.00930345 Iteration 4 RMS(Cart)= 0.00028674 RMS(Int)= 0.00929959 Iteration 5 RMS(Cart)= 0.00000797 RMS(Int)= 0.00929959 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00929959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 -0.01995 -0.03828 -0.03494 -0.07348 2.53994 R2 2.67419 0.02542 0.06366 0.00006 0.06323 2.73742 R3 2.07135 -0.00344 -0.01098 -0.00076 -0.01174 2.05961 R4 2.67629 0.02996 0.06752 0.02904 0.09678 2.77307 R5 2.07145 -0.00373 -0.01096 -0.00304 -0.01399 2.05746 R6 2.68158 0.03535 0.07405 0.04979 0.12433 2.80590 R7 2.75988 -0.07358 -0.24955 -0.04462 -0.29416 2.46571 R8 2.67760 0.03067 0.06934 0.02929 0.09886 2.77646 R9 2.75248 -0.07600 -0.26183 -0.03605 -0.29788 2.45460 R10 2.61264 -0.02022 -0.03950 -0.03379 -0.07353 2.53911 R11 2.07180 -0.00367 -0.01071 -0.00310 -0.01381 2.05798 R12 2.07117 -0.00351 -0.01126 -0.00064 -0.01190 2.05927 R13 2.02600 0.00301 0.00663 0.00596 0.01260 2.03860 R14 2.02575 0.00296 0.00622 0.00654 0.01275 2.03851 R15 2.02303 0.00131 0.00171 0.00524 0.00694 2.02998 R16 2.02701 0.00404 0.00831 0.00930 0.01761 2.04462 A1 2.10225 0.00513 0.01309 -0.00372 0.00861 2.11086 A2 2.09023 -0.00112 -0.00684 0.02520 0.01873 2.10896 A3 2.09071 -0.00401 -0.00625 -0.02147 -0.02735 2.06336 A4 2.09460 0.00292 0.00010 0.03098 0.03102 2.12562 A5 2.09330 -0.00027 -0.00126 0.00679 0.00555 2.09884 A6 2.09528 -0.00265 0.00116 -0.03777 -0.03659 2.05869 A7 2.08673 -0.00781 -0.01255 -0.02664 -0.03846 2.04827 A8 2.09478 0.00039 0.00027 -0.00681 -0.00695 2.08783 A9 2.10165 0.00741 0.01225 0.03346 0.04529 2.14695 A10 2.08603 -0.00831 -0.01371 -0.02861 -0.04157 2.04446 A11 2.10424 0.00844 0.01689 0.03185 0.04832 2.15255 A12 2.09286 -0.00015 -0.00327 -0.00312 -0.00682 2.08604 A13 2.09510 0.00314 0.00103 0.03121 0.03223 2.12733 A14 2.09445 -0.00294 -0.00024 -0.03763 -0.03787 2.05658 A15 2.09364 -0.00020 -0.00079 0.00642 0.00564 2.09928 A16 2.10163 0.00492 0.01201 -0.00310 0.00816 2.10979 A17 2.09103 -0.00395 -0.00582 -0.02215 -0.02762 2.06341 A18 2.09053 -0.00097 -0.00619 0.02527 0.01943 2.10996 A19 1.99504 0.02377 0.14014 0.00083 0.11229 2.10732 A20 1.98951 0.02209 0.13096 0.00375 0.10594 2.09545 A21 1.94299 -0.00198 0.05372 -0.04852 -0.02930 1.91369 A22 1.99748 0.02686 0.14419 0.03545 0.15125 2.14873 A23 1.98043 0.01787 0.11588 -0.01448 0.07231 2.05274 A24 1.93961 -0.00215 0.04811 -0.03654 -0.02290 1.91671 D1 -0.00642 -0.00136 -0.01160 0.00756 -0.00393 -0.01035 D2 3.13852 -0.00042 -0.00374 0.00445 0.00086 3.13939 D3 3.13581 -0.00128 -0.01038 0.00219 -0.00817 3.12764 D4 -0.00243 -0.00033 -0.00253 -0.00091 -0.00338 -0.00581 D5 0.00032 0.00011 0.00010 0.00773 0.00784 0.00816 D6 -3.13966 0.00038 0.00352 -0.00471 -0.00110 -3.14076 D7 3.14127 0.00002 -0.00111 0.01311 0.01200 -3.12992 D8 0.00129 0.00030 0.00230 0.00068 0.00306 0.00435 D9 0.00687 0.00143 0.01305 -0.01360 -0.00067 0.00619 D10 -3.14149 0.00003 0.00127 -0.01275 -0.01126 3.13043 D11 -3.13808 0.00048 0.00518 -0.01040 -0.00528 3.13982 D12 -0.00326 -0.00091 -0.00659 -0.00955 -0.01587 -0.01913 D13 -0.00131 -0.00034 -0.00317 0.00454 0.00140 0.00009 D14 3.12868 -0.00245 -0.02155 0.01685 -0.00474 3.12393 D15 -3.13611 0.00109 0.00865 0.00384 0.01261 -3.12351 D16 -0.00612 -0.00102 -0.00973 0.01615 0.00646 0.00033 D17 2.15663 0.02698 0.18262 0.30353 0.49450 2.65113 D18 -0.09459 -0.01155 -0.07776 0.33675 0.25095 0.15636 D19 -0.99179 0.02551 0.17075 0.30415 0.48294 -0.50884 D20 3.04018 -0.01302 -0.08963 0.33737 0.23939 -3.00361 D21 -0.00473 -0.00085 -0.00823 0.01070 0.00260 -0.00213 D22 3.13811 -0.00055 -0.00579 0.01060 0.00492 -3.14015 D23 -3.13479 0.00119 0.01002 -0.00177 0.00812 -3.12667 D24 0.00805 0.00149 0.01246 -0.00187 0.01044 0.01849 D25 0.46465 -0.01995 -0.13842 0.08693 -0.05962 0.40504 D26 2.72705 0.02088 0.14051 0.02083 0.16971 2.89676 D27 -2.68859 -0.02213 -0.15688 0.09913 -0.06612 -2.75471 D28 -0.42619 0.01870 0.12205 0.03303 0.16321 -0.26299 D29 0.00528 0.00103 0.00986 -0.01680 -0.00700 -0.00172 D30 -3.13792 0.00075 0.00644 -0.00441 0.00213 -3.13579 D31 -3.13756 0.00072 0.00742 -0.01673 -0.00941 3.13622 D32 0.00242 0.00045 0.00400 -0.00434 -0.00027 0.00215 Item Value Threshold Converged? Maximum Force 0.076005 0.000450 NO RMS Force 0.017351 0.000300 NO Maximum Displacement 0.613787 0.001800 NO RMS Displacement 0.118273 0.001200 NO Predicted change in Energy=-7.863610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.065712 0.352303 0.042089 2 6 0 -3.722493 0.314073 0.013047 3 6 0 -2.915687 1.537708 -0.058913 4 6 0 -3.641466 2.832667 -0.090770 5 6 0 -5.109107 2.779626 -0.047353 6 6 0 -5.775673 1.614705 0.015986 7 1 0 -5.649990 -0.566856 0.082571 8 1 0 -3.200277 -0.641017 0.035207 9 1 0 -5.652934 3.722849 -0.071521 10 1 0 -6.864885 1.594053 0.042060 11 6 0 -3.043682 3.985012 -0.134804 12 1 0 -2.038021 4.070325 -0.515769 13 1 0 -3.601949 4.874234 -0.382360 14 6 0 -1.613775 1.451980 -0.072255 15 1 0 -0.982290 2.183299 -0.541663 16 1 0 -1.177067 0.467788 -0.178568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344077 0.000000 3 C 2.457233 1.467446 0.000000 4 C 2.863274 2.522035 1.484819 0.000000 5 C 2.429358 2.829364 2.520632 1.469241 0.000000 6 C 1.448581 2.430474 2.862003 2.459608 1.343638 7 H 1.089897 2.120405 3.453350 3.952339 3.392401 8 H 2.113429 1.088760 2.199249 3.503855 3.918067 9 H 3.423203 3.918356 3.502503 2.199727 1.089037 10 H 2.186085 3.393202 3.950891 3.455755 2.120457 11 C 4.161306 3.736099 2.451824 1.298916 2.393027 12 H 4.827194 4.150484 2.719037 2.069651 3.364058 13 H 4.771857 4.578858 3.421692 2.062664 2.602141 14 C 3.624670 2.397665 1.304799 2.453196 3.739065 15 H 4.513053 3.363097 2.094722 2.774203 4.198877 16 H 3.896612 2.557252 2.044956 3.416668 4.563195 6 7 8 9 10 6 C 0.000000 7 H 2.186194 0.000000 8 H 3.423642 2.451294 0.000000 9 H 2.113526 4.292474 5.007020 0.000000 10 H 1.089720 2.479343 4.292429 2.452243 0.000000 11 C 3.620064 5.249724 4.631800 2.623153 4.511048 12 H 4.503651 5.908281 4.883765 3.658646 5.453596 13 H 3.938056 5.832332 5.545602 2.372519 4.646124 14 C 4.166012 4.515607 2.628530 4.633752 5.254275 15 H 4.859094 5.453481 3.637170 4.940260 5.940781 16 H 4.743464 4.598448 2.317008 5.535365 5.802450 11 12 13 14 15 11 C 0.000000 12 H 1.078780 0.000000 13 H 1.078731 1.763501 0.000000 14 C 2.909433 2.689316 3.969990 0.000000 15 H 2.767859 2.162431 3.758872 1.074219 0.000000 16 H 3.982089 3.719304 5.033721 1.081966 1.764300 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 1.821346 -0.730501 0.020130 2 6 0 0.665655 -1.416308 -0.004192 3 6 0 -0.635457 -0.738030 -0.025250 4 6 0 -0.630951 0.746782 -0.026864 5 6 0 0.678402 1.413026 -0.007321 6 6 0 1.828154 0.718049 0.013715 7 1 0 2.778891 -1.250281 0.048598 8 1 0 0.673669 -2.505034 -0.001133 9 1 0 0.694880 2.501938 -0.006910 10 1 0 2.790464 1.228989 0.033440 11 6 0 -1.713422 1.463776 -0.063725 12 1 0 -2.655273 1.058006 0.270992 13 1 0 -1.671506 2.517611 0.162849 14 6 0 -1.731152 -1.445602 -0.061225 15 1 0 -2.664508 -1.103118 0.345589 16 1 0 -1.642066 -2.515257 0.074978 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2435130 2.4267905 1.3906440 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 187.8761100017 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001067 0.001140 -0.004311 Ang= 0.53 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) = 0.115027982756 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0046 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 -0.002073240 -0.007357656 0.000302055 2 6 -0.004767435 -0.004894619 0.005141057 3 6 -0.052325786 0.006627129 0.012134811 4 6 -0.031562072 -0.053431169 0.012441355 5 6 -0.006389351 -0.000709241 0.003677179 6 6 -0.007268733 0.001736077 -0.000463005 7 1 -0.001745639 0.000708990 -0.000151864 8 1 0.002593405 0.000234577 0.000146220 9 1 0.001622807 0.002013129 0.000188175 10 1 -0.000342775 -0.001836228 0.000005642 11 6 0.023484249 0.050049729 -0.048557370 12 1 0.011332112 0.005730866 0.016453041 13 1 0.000522900 0.011239903 0.014076378 14 6 0.046499296 -0.017756500 -0.044618736 15 1 0.009001338 0.010484439 0.017102901 16 1 0.011418926 -0.002839424 0.012122164 ------------------------------------------------------------------- Cartesian Forces: Max 0.053431169 RMS 0.019688367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076332729 RMS 0.013829985 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= -5.22D-02 DEPred=-7.86D-02 R= 6.64D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-01 DXNew= 8.4853D-01 2.9347D+00 Trust test= 6.64D-01 RLast= 9.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00293 0.01513 0.01558 0.01603 Eigenvalues --- 0.01936 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02165 0.14236 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16188 0.22000 0.22326 0.24448 0.24992 Eigenvalues --- 0.25027 0.28465 0.33404 0.33713 0.33723 Eigenvalues --- 0.33726 0.34322 0.37229 0.37230 0.37231 Eigenvalues --- 0.37915 0.42353 0.44742 0.46041 0.46466 Eigenvalues --- 0.46478 0.52673 RFO step: Lambda=-5.58233518D-02 EMin= 2.36809271D-03 Quartic linear search produced a step of -0.08679. Iteration 1 RMS(Cart)= 0.08458763 RMS(Int)= 0.02235234 Iteration 2 RMS(Cart)= 0.01842058 RMS(Int)= 0.00932417 Iteration 3 RMS(Cart)= 0.00078006 RMS(Int)= 0.00929197 Iteration 4 RMS(Cart)= 0.00000668 RMS(Int)= 0.00929196 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00929196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53994 0.00674 0.00638 0.00207 0.00845 2.54839 R2 2.73742 0.00610 -0.00549 0.01476 0.00929 2.74671 R3 2.05961 0.00033 0.00102 -0.00077 0.00025 2.05985 R4 2.77307 0.01016 -0.00840 0.02453 0.01613 2.78920 R5 2.05746 0.00104 0.00121 0.00035 0.00157 2.05903 R6 2.80590 0.01105 -0.01079 0.02887 0.01806 2.82396 R7 2.46571 0.06759 0.02553 0.11061 0.13614 2.60186 R8 2.77646 0.00966 -0.00858 0.02403 0.01544 2.79190 R9 2.45460 0.07633 0.02585 0.12901 0.15486 2.60946 R10 2.53911 0.00700 0.00638 0.00244 0.00883 2.54794 R11 2.05798 0.00093 0.00120 0.00016 0.00136 2.05934 R12 2.05927 0.00038 0.00103 -0.00071 0.00033 2.05960 R13 2.03860 0.00521 -0.00109 0.01045 0.00936 2.04796 R14 2.03851 0.00576 -0.00111 0.01143 0.01033 2.04883 R15 2.02998 0.00496 -0.00060 0.00937 0.00877 2.03875 R16 2.04462 0.00600 -0.00153 0.01236 0.01083 2.05545 A1 2.11086 -0.00052 -0.00075 -0.00131 -0.00203 2.10884 A2 2.10896 0.00217 -0.00163 0.00959 0.00795 2.11691 A3 2.06336 -0.00165 0.00237 -0.00827 -0.00591 2.05744 A4 2.12562 0.00238 -0.00269 0.00932 0.00663 2.13225 A5 2.09884 0.00126 -0.00048 0.00586 0.00538 2.10422 A6 2.05869 -0.00364 0.00318 -0.01521 -0.01204 2.04665 A7 2.04827 -0.00202 0.00334 -0.00827 -0.00500 2.04328 A8 2.08783 0.00342 0.00060 0.00701 0.00758 2.09540 A9 2.14695 -0.00141 -0.00393 0.00097 -0.00299 2.14395 A10 2.04446 -0.00164 0.00361 -0.00771 -0.00419 2.04027 A11 2.15255 -0.00172 -0.00419 0.00071 -0.00354 2.14902 A12 2.08604 0.00333 0.00059 0.00665 0.00718 2.09322 A13 2.12733 0.00222 -0.00280 0.00905 0.00626 2.13359 A14 2.05658 -0.00358 0.00329 -0.01528 -0.01200 2.04458 A15 2.09928 0.00136 -0.00049 0.00622 0.00573 2.10501 A16 2.10979 -0.00043 -0.00071 -0.00116 -0.00184 2.10795 A17 2.06341 -0.00167 0.00240 -0.00830 -0.00592 2.05749 A18 2.10996 0.00209 -0.00169 0.00949 0.00778 2.11774 A19 2.10732 0.01255 -0.00975 0.11696 0.07425 2.18157 A20 2.09545 0.01187 -0.00919 0.11336 0.07119 2.16664 A21 1.91369 -0.00510 0.00254 0.04047 0.00963 1.92332 A22 2.14873 0.00868 -0.01313 0.10534 0.06133 2.21006 A23 2.05274 0.01547 -0.00628 0.11980 0.08260 2.13534 A24 1.91671 -0.00539 0.00199 0.03737 0.00802 1.92474 D1 -0.01035 -0.00064 0.00034 -0.01083 -0.01053 -0.02087 D2 3.13939 -0.00045 -0.00008 -0.00599 -0.00608 3.13331 D3 3.12764 -0.00038 0.00071 -0.00807 -0.00737 3.12027 D4 -0.00581 -0.00019 0.00029 -0.00322 -0.00292 -0.00873 D5 0.00816 -0.00010 -0.00068 -0.00001 -0.00069 0.00747 D6 -3.14076 0.00034 0.00010 0.00456 0.00464 -3.13612 D7 -3.12992 -0.00036 -0.00104 -0.00274 -0.00377 -3.13369 D8 0.00435 0.00008 -0.00027 0.00183 0.00156 0.00591 D9 0.00619 0.00066 0.00006 0.01086 0.01093 0.01713 D10 3.13043 -0.00059 0.00098 -0.00738 -0.00644 3.12399 D11 3.13982 0.00050 0.00046 0.00621 0.00670 -3.13666 D12 -0.01913 -0.00075 0.00138 -0.01203 -0.01068 -0.02980 D13 0.00009 -0.00001 -0.00012 -0.00081 -0.00093 -0.00083 D14 3.12393 -0.00141 0.00041 -0.02324 -0.02272 3.10121 D15 -3.12351 0.00124 -0.00109 0.01804 0.01686 -3.10665 D16 0.00033 -0.00017 -0.00056 -0.00439 -0.00494 -0.00461 D17 2.65113 0.01931 -0.04292 0.34859 0.30782 2.95895 D18 0.15636 -0.01184 -0.02178 -0.12504 -0.14895 0.00741 D19 -0.50884 0.01798 -0.04192 0.32918 0.28939 -0.21945 D20 -3.00361 -0.01317 -0.02078 -0.14445 -0.16738 3.11219 D21 -0.00213 -0.00069 -0.00023 -0.00957 -0.00981 -0.01194 D22 -3.14015 -0.00057 -0.00043 -0.00725 -0.00770 3.13533 D23 -3.12667 0.00071 -0.00070 0.01202 0.01136 -3.11531 D24 0.01849 0.00083 -0.00091 0.01434 0.01347 0.03196 D25 0.40504 -0.01656 0.00517 -0.24690 -0.24386 0.16118 D26 2.89676 0.01531 -0.01473 0.23892 0.22636 3.12312 D27 -2.75471 -0.01804 0.00574 -0.26998 -0.26641 -3.02112 D28 -0.26299 0.01382 -0.01417 0.21584 0.20381 -0.05917 D29 -0.00172 0.00076 0.00061 0.01037 0.01100 0.00928 D30 -3.13579 0.00033 -0.00019 0.00575 0.00555 -3.13024 D31 3.13622 0.00063 0.00082 0.00795 0.00879 -3.13818 D32 0.00215 0.00020 0.00002 0.00333 0.00334 0.00548 Item Value Threshold Converged? Maximum Force 0.076333 0.000450 NO RMS Force 0.013830 0.000300 NO Maximum Displacement 0.238622 0.001800 NO RMS Displacement 0.088671 0.001200 NO Predicted change in Energy=-4.478763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.109810 0.325084 0.065792 2 6 0 -3.763636 0.284895 -0.003414 3 6 0 -2.946957 1.506742 -0.139944 4 6 0 -3.675396 2.811031 -0.176908 5 6 0 -5.148256 2.757175 -0.074322 6 6 0 -5.819761 1.592994 0.033871 7 1 0 -5.700022 -0.587742 0.146777 8 1 0 -3.235403 -0.667549 0.028626 9 1 0 -5.683135 3.706415 -0.094808 10 1 0 -6.907513 1.569901 0.098126 11 6 0 -3.034275 4.031575 -0.254519 12 1 0 -1.974740 4.166524 -0.437954 13 1 0 -3.546418 4.986156 -0.298856 14 6 0 -1.573813 1.416876 -0.185758 15 1 0 -0.885079 2.207944 -0.438337 16 1 0 -1.050794 0.464730 -0.131390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.473171 1.475979 0.000000 4 C 2.880343 2.533624 1.494376 0.000000 5 C 2.436427 2.834497 2.532510 1.477411 0.000000 6 C 1.453494 2.437245 2.879350 2.475145 1.348311 7 H 1.090028 2.129236 3.471086 3.969325 3.397322 8 H 2.121344 1.089590 2.199809 3.512315 3.924072 9 H 3.433351 3.924237 3.511021 2.199880 1.089758 10 H 2.186859 3.397869 3.968207 3.473130 2.129400 11 C 4.260108 3.825263 2.528940 1.380865 2.474972 12 H 4.983883 4.296047 2.847536 2.190374 3.491375 13 H 4.929782 4.715541 3.534251 2.182356 2.754026 14 C 3.709253 2.471832 1.376844 2.521982 3.819092 15 H 4.652705 3.489035 2.198196 2.866693 4.313797 16 H 4.066201 2.721806 2.163631 3.520758 4.695504 6 7 8 9 10 6 C 0.000000 7 H 2.186937 0.000000 8 H 3.433510 2.468740 0.000000 9 H 2.121739 4.300981 5.013800 0.000000 10 H 1.089893 2.473019 4.300628 2.470024 0.000000 11 C 3.713325 5.348396 4.711942 2.673518 4.602844 12 H 4.650792 6.068170 5.017493 3.752552 5.600187 13 H 4.097847 5.992073 5.671715 2.498987 4.808883 14 C 4.255271 4.599421 2.674261 4.704975 5.343441 15 H 4.995221 5.598384 3.743066 5.038330 6.079853 16 H 4.903401 4.774977 2.465802 5.654065 5.964499 11 12 13 14 15 11 C 0.000000 12 H 1.083732 0.000000 13 H 1.084196 1.778009 0.000000 14 C 2.995718 2.790145 4.079671 0.000000 15 H 2.824617 2.241293 3.849758 1.078861 0.000000 16 H 4.083105 3.827655 5.167154 1.087698 1.777773 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 1.860449 -0.720919 0.004801 2 6 0 0.704469 -1.415342 -0.003966 3 6 0 -0.612557 -0.749165 0.008896 4 6 0 -0.618837 0.745197 0.009547 5 6 0 0.695856 1.419141 -0.001663 6 6 0 1.856263 0.732565 0.001546 7 1 0 2.825353 -1.227889 0.014944 8 1 0 0.712685 -2.504887 -0.009249 9 1 0 0.695924 2.508884 -0.007300 10 1 0 2.818124 1.245094 0.003715 11 6 0 -1.777835 1.495042 -0.025761 12 1 0 -2.779495 1.096627 0.085674 13 1 0 -1.802083 2.578841 -0.009313 14 6 0 -1.765827 -1.500650 -0.021753 15 1 0 -2.770991 -1.143976 0.140633 16 1 0 -1.751398 -2.587911 -0.048991 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1605208 2.3178462 1.3375060 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 185.7025853435 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000094 0.000246 -0.003326 Ang= 0.38 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) = 0.932202261259E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0038 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 0.001951196 -0.002036477 0.000088400 2 6 0.002181803 0.004024995 0.000316895 3 6 0.034109159 0.005836502 0.002465702 4 6 0.020402737 0.031015428 0.001136352 5 6 0.005496245 0.000531803 -0.000177798 6 6 -0.000557535 0.002542181 -0.000463527 7 1 -0.000554916 0.000902349 0.000171709 8 1 0.001782761 0.000981157 -0.000136977 9 1 0.001759262 0.000903215 -0.000150599 10 1 0.000443817 -0.000906364 0.000169081 11 6 -0.018395213 -0.034038715 -0.010942639 12 1 -0.002578177 -0.005048308 0.005986283 13 1 -0.001602635 -0.005278676 0.003883734 14 6 -0.035009788 -0.005531236 -0.011513249 15 1 -0.005507752 0.003219538 0.006674423 16 1 -0.003920965 0.002882609 0.002492210 ------------------------------------------------------------------- Cartesian Forces: Max 0.035009788 RMS 0.011081279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049636295 RMS 0.008388219 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= -2.18D-02 DEPred=-4.48D-02 R= 4.87D-01 Trust test= 4.87D-01 RLast= 7.21D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00299 0.00331 0.01393 0.01514 Eigenvalues --- 0.01701 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.02176 0.14518 0.15954 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16333 0.21999 0.22339 0.24436 0.24918 Eigenvalues --- 0.24982 0.28465 0.33377 0.33713 0.33722 Eigenvalues --- 0.33726 0.34316 0.37229 0.37230 0.37231 Eigenvalues --- 0.37890 0.42360 0.44512 0.46251 0.46464 Eigenvalues --- 0.46480 0.62018 RFO step: Lambda=-1.51968060D-02 EMin= 2.36968882D-03 Quartic linear search produced a step of -0.14865. Iteration 1 RMS(Cart)= 0.05960206 RMS(Int)= 0.01172156 Iteration 2 RMS(Cart)= 0.01146748 RMS(Int)= 0.00291022 Iteration 3 RMS(Cart)= 0.00031957 RMS(Int)= 0.00289299 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00289299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54839 -0.00059 -0.00126 -0.00092 -0.00218 2.54621 R2 2.74671 0.00167 -0.00138 -0.00499 -0.00639 2.74032 R3 2.05985 -0.00044 -0.00004 0.00053 0.00049 2.06035 R4 2.78920 -0.00692 -0.00240 -0.01763 -0.02002 2.76918 R5 2.05903 0.00000 -0.00023 0.00113 0.00090 2.05992 R6 2.82396 -0.01305 -0.00268 -0.02651 -0.02918 2.79478 R7 2.60186 -0.04428 -0.02024 -0.08755 -0.10778 2.49408 R8 2.79190 -0.00800 -0.00229 -0.01960 -0.02189 2.77002 R9 2.60946 -0.04964 -0.02302 -0.09927 -0.12229 2.48716 R10 2.54794 -0.00050 -0.00131 -0.00054 -0.00185 2.54608 R11 2.05934 -0.00007 -0.00020 0.00093 0.00072 2.06007 R12 2.05960 -0.00041 -0.00005 0.00064 0.00060 2.06019 R13 2.04796 -0.00416 -0.00139 -0.00917 -0.01056 2.03740 R14 2.04883 -0.00405 -0.00153 -0.00886 -0.01040 2.03844 R15 2.03875 -0.00272 -0.00130 -0.00560 -0.00691 2.03184 R16 2.05545 -0.00428 -0.00161 -0.00929 -0.01090 2.04455 A1 2.10884 -0.00151 0.00030 -0.00395 -0.00368 2.10516 A2 2.11691 0.00174 -0.00118 0.00953 0.00836 2.12527 A3 2.05744 -0.00023 0.00088 -0.00558 -0.00469 2.05276 A4 2.13225 -0.00134 -0.00098 0.00010 -0.00090 2.13134 A5 2.10422 0.00277 -0.00080 0.01262 0.01181 2.11604 A6 2.04665 -0.00143 0.00179 -0.01264 -0.01085 2.03580 A7 2.04328 0.00245 0.00074 0.00299 0.00375 2.04702 A8 2.09540 -0.00002 -0.00113 0.00034 -0.00080 2.09460 A9 2.14395 -0.00242 0.00044 -0.00315 -0.00271 2.14124 A10 2.04027 0.00338 0.00062 0.00557 0.00620 2.04647 A11 2.14902 -0.00334 0.00053 -0.00675 -0.00626 2.14276 A12 2.09322 -0.00003 -0.00107 0.00154 0.00045 2.09367 A13 2.13359 -0.00155 -0.00093 -0.00101 -0.00194 2.13165 A14 2.04458 -0.00126 0.00178 -0.01161 -0.00983 2.03475 A15 2.10501 0.00282 -0.00085 0.01263 0.01178 2.11679 A16 2.10795 -0.00142 0.00027 -0.00352 -0.00327 2.10468 A17 2.05749 -0.00024 0.00088 -0.00566 -0.00477 2.05272 A18 2.11774 0.00167 -0.00116 0.00918 0.00804 2.12578 A19 2.18157 -0.00300 -0.01104 -0.00286 -0.02267 2.15890 A20 2.16664 -0.00228 -0.01058 0.00267 -0.01668 2.14996 A21 1.92332 0.00610 -0.00143 0.05238 0.04210 1.96542 A22 2.21006 -0.00548 -0.00912 -0.01086 -0.03100 2.17906 A23 2.13534 0.00086 -0.01228 0.01713 -0.00618 2.12916 A24 1.92474 0.00553 -0.00119 0.05204 0.03969 1.96443 D1 -0.02087 0.00023 0.00156 0.00930 0.01086 -0.01001 D2 3.13331 0.00011 0.00090 0.00216 0.00300 3.13631 D3 3.12027 0.00020 0.00110 0.00903 0.01013 3.13040 D4 -0.00873 0.00008 0.00043 0.00188 0.00227 -0.00646 D5 0.00747 -0.00010 0.00010 -0.00201 -0.00191 0.00557 D6 -3.13612 -0.00002 -0.00069 -0.00117 -0.00184 -3.13796 D7 -3.13369 -0.00007 0.00056 -0.00174 -0.00121 -3.13489 D8 0.00591 0.00001 -0.00023 -0.00090 -0.00114 0.00476 D9 0.01713 -0.00012 -0.00162 -0.00879 -0.01044 0.00669 D10 3.12399 0.00008 0.00096 -0.00298 -0.00201 3.12197 D11 -3.13666 0.00002 -0.00100 -0.00170 -0.00277 -3.13943 D12 -0.02980 0.00023 0.00159 0.00411 0.00566 -0.02415 D13 -0.00083 -0.00003 0.00014 0.00154 0.00167 0.00083 D14 3.10121 0.00025 0.00338 0.01225 0.01562 3.11682 D15 -3.10665 -0.00029 -0.00251 -0.00453 -0.00704 -3.11369 D16 -0.00461 -0.00002 0.00073 0.00618 0.00690 0.00230 D17 2.95895 0.00519 -0.04576 0.29919 0.25274 -3.07150 D18 0.00741 -0.00200 0.02214 -0.12732 -0.10448 -0.09707 D19 -0.21945 0.00552 -0.04302 0.30548 0.26177 0.04232 D20 3.11219 -0.00168 0.02488 -0.12103 -0.09545 3.01674 D21 -0.01194 0.00012 0.00146 0.00535 0.00684 -0.00510 D22 3.13533 0.00003 0.00115 0.00272 0.00392 3.13925 D23 -3.11531 -0.00007 -0.00169 -0.00480 -0.00653 -3.12184 D24 0.03196 -0.00016 -0.00200 -0.00743 -0.00945 0.02251 D25 0.16118 -0.00447 0.03625 -0.25773 -0.22096 -0.05978 D26 3.12312 0.00245 -0.03365 0.14653 0.11239 -3.04768 D27 -3.02112 -0.00412 0.03960 -0.24663 -0.20653 3.05554 D28 -0.05917 0.00280 -0.03030 0.15763 0.12681 0.06764 D29 0.00928 -0.00009 -0.00164 -0.00550 -0.00713 0.00216 D30 -3.13024 -0.00017 -0.00083 -0.00635 -0.00718 -3.13742 D31 -3.13818 -0.00001 -0.00131 -0.00286 -0.00414 3.14086 D32 0.00548 -0.00009 -0.00050 -0.00371 -0.00420 0.00129 Item Value Threshold Converged? Maximum Force 0.049636 0.000450 NO RMS Force 0.008388 0.000300 NO Maximum Displacement 0.226523 0.001800 NO RMS Displacement 0.065952 0.001200 NO Predicted change in Energy=-1.292329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090128 0.340109 0.077908 2 6 0 -3.747344 0.301464 -0.026556 3 6 0 -2.943100 1.515925 -0.186656 4 6 0 -3.664022 2.806768 -0.221819 5 6 0 -5.123516 2.764253 -0.092485 6 6 0 -5.797146 1.605819 0.047341 7 1 0 -5.683812 -0.567890 0.186558 8 1 0 -3.205202 -0.643847 0.000095 9 1 0 -5.643576 3.722019 -0.117562 10 1 0 -6.883173 1.580302 0.139258 11 6 0 -3.047578 3.964210 -0.333960 12 1 0 -1.974949 4.071022 -0.355338 13 1 0 -3.557736 4.912876 -0.276057 14 6 0 -1.628184 1.431666 -0.262732 15 1 0 -0.960799 2.272831 -0.318466 16 1 0 -1.104743 0.495221 -0.122547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347396 0.000000 3 C 2.462166 1.465386 0.000000 4 C 2.864964 2.514284 1.478933 0.000000 5 C 2.430354 2.821972 2.514240 1.465829 0.000000 6 C 1.450114 2.430739 2.865033 2.462710 1.347330 7 H 1.090288 2.133331 3.463102 3.954066 3.390423 8 H 2.127715 1.090064 2.183618 3.488053 3.911987 9 H 3.432467 3.912055 3.487720 2.183388 1.090141 10 H 2.181021 3.390626 3.954053 3.463744 2.133503 11 C 4.180401 3.741642 2.454937 1.316150 2.409922 12 H 4.879728 4.178403 2.737571 2.114032 3.419095 13 H 4.835670 4.622047 3.453266 2.109485 2.664948 14 C 3.645900 2.413292 1.319808 2.457075 3.744611 15 H 4.576448 3.425833 2.125982 2.757145 4.197710 16 H 3.993437 2.651433 2.103688 3.450075 4.615186 6 7 8 9 10 6 C 0.000000 7 H 2.181109 0.000000 8 H 3.432405 2.486774 0.000000 9 H 2.128163 4.300863 5.002029 0.000000 10 H 1.090208 2.460779 4.300427 2.487872 0.000000 11 C 3.642461 5.268833 4.622838 2.616236 4.540786 12 H 4.566023 5.963960 4.885678 3.692852 5.526207 13 H 4.007015 5.896864 5.574738 2.407070 4.726210 14 C 4.184103 4.544030 2.619890 4.624950 5.272437 15 H 4.895812 5.534582 3.694027 4.906007 5.980269 16 H 4.825033 4.711011 2.392582 5.568954 5.885252 11 12 13 14 15 11 C 0.000000 12 H 1.078146 0.000000 13 H 1.078694 1.794496 0.000000 14 C 2.904054 2.663648 3.980222 0.000000 15 H 2.686196 2.064789 3.703473 1.075205 0.000000 16 H 3.981606 3.687520 5.055335 1.081930 1.794157 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 1.837474 -0.728252 -0.005346 2 6 0 0.676446 -1.411921 0.003928 3 6 0 -0.624521 -0.737749 0.022138 4 6 0 -0.621809 0.741182 0.021344 5 6 0 0.682368 1.410043 0.001314 6 6 0 1.840626 0.721851 -0.010007 7 1 0 2.802453 -1.235729 -0.008518 8 1 0 0.662183 -2.501891 0.002585 9 1 0 0.671550 2.500128 -0.001357 10 1 0 2.807715 1.225012 -0.021028 11 6 0 -1.727110 1.455616 0.009330 12 1 0 -2.714888 1.028264 -0.054411 13 1 0 -1.734165 2.530906 -0.076007 14 6 0 -1.736565 -1.448422 0.008295 15 1 0 -2.728439 -1.036443 -0.041970 16 1 0 -1.727862 -2.524340 -0.105268 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2638170 2.3919971 1.3806221 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 187.4844882470 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000025 0.000047 0.002732 Ang= 0.31 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) = 0.908355769284E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 0.001851042 -0.005982475 0.000297489 2 6 -0.005449802 -0.006810164 -0.000271511 3 6 -0.024409763 0.000110847 0.000356181 4 6 -0.016723695 -0.024759614 0.000738446 5 6 -0.008842946 -0.001162699 -0.000595650 6 6 -0.004082871 0.004707253 -0.000250676 7 1 0.000143730 0.000513504 0.000230118 8 1 0.000175020 -0.000318587 -0.000141385 9 1 -0.000210453 0.000248336 -0.000049932 10 1 0.000481612 -0.000122054 0.000157739 11 6 0.017789855 0.033623330 0.007211446 12 1 0.002499678 0.001402352 -0.004279037 13 1 -0.000268125 0.002780095 -0.004067768 14 6 0.032490058 -0.005578056 0.009808896 15 1 0.001899314 0.002213411 -0.004143849 16 1 0.002657346 -0.000865479 -0.005000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.033623330 RMS 0.009699308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042721112 RMS 0.007242161 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= -2.38D-03 DEPred=-1.29D-02 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.55D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00293 0.00315 0.01514 0.01526 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.03088 0.14545 0.15611 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16257 0.22000 0.22329 0.24445 0.24917 Eigenvalues --- 0.24993 0.28462 0.33340 0.33712 0.33720 Eigenvalues --- 0.33726 0.34242 0.37218 0.37230 0.37231 Eigenvalues --- 0.37829 0.42326 0.44440 0.46221 0.46463 Eigenvalues --- 0.46477 0.69333 RFO step: Lambda=-2.18256069D-03 EMin= 2.36758190D-03 Quartic linear search produced a step of -0.41626. Iteration 1 RMS(Cart)= 0.06652360 RMS(Int)= 0.02301514 Iteration 2 RMS(Cart)= 0.02469869 RMS(Int)= 0.00161158 Iteration 3 RMS(Cart)= 0.00147041 RMS(Int)= 0.00064256 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00064256 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54621 0.00111 0.00091 0.00372 0.00461 2.55082 R2 2.74032 0.00633 0.00266 0.00969 0.01230 2.75262 R3 2.06035 -0.00048 -0.00020 -0.00136 -0.00156 2.05878 R4 2.76918 0.00933 0.00833 0.00224 0.01060 2.77978 R5 2.05992 0.00036 -0.00037 0.00087 0.00049 2.06042 R6 2.79478 0.01284 0.01215 -0.00130 0.01088 2.80566 R7 2.49408 0.03714 0.04487 0.00629 0.05115 2.54523 R8 2.77002 0.00954 0.00911 0.00138 0.01051 2.78052 R9 2.48716 0.04272 0.05091 0.00807 0.05898 2.54614 R10 2.54608 0.00109 0.00077 0.00367 0.00442 2.55050 R11 2.06007 0.00032 -0.00030 0.00070 0.00040 2.06047 R12 2.06019 -0.00046 -0.00025 -0.00129 -0.00154 2.05865 R13 2.03740 0.00271 0.00439 -0.00149 0.00291 2.04031 R14 2.03844 0.00235 0.00433 -0.00194 0.00239 2.04082 R15 2.03184 0.00313 0.00288 0.00101 0.00388 2.03573 R16 2.04455 0.00139 0.00454 -0.00394 0.00060 2.04515 A1 2.10516 0.00102 0.00153 0.00029 0.00179 2.10695 A2 2.12527 -0.00034 -0.00348 0.00151 -0.00196 2.12331 A3 2.05276 -0.00068 0.00195 -0.00180 0.00015 2.05291 A4 2.13134 0.00088 0.00038 -0.00299 -0.00257 2.12877 A5 2.11604 -0.00043 -0.00492 0.00592 0.00098 2.11702 A6 2.03580 -0.00045 0.00452 -0.00290 0.00160 2.03740 A7 2.04702 -0.00184 -0.00156 0.00228 0.00063 2.04765 A8 2.09460 0.00063 0.00033 0.00252 0.00260 2.09720 A9 2.14124 0.00123 0.00113 -0.00383 -0.00296 2.13828 A10 2.04647 -0.00200 -0.00258 0.00371 0.00109 2.04756 A11 2.14276 0.00114 0.00260 -0.00563 -0.00322 2.13954 A12 2.09367 0.00088 -0.00019 0.00278 0.00240 2.09606 A13 2.13165 0.00088 0.00081 -0.00358 -0.00275 2.12890 A14 2.03475 -0.00038 0.00409 -0.00220 0.00188 2.03662 A15 2.11679 -0.00050 -0.00490 0.00579 0.00087 2.11766 A16 2.10468 0.00107 0.00136 0.00048 0.00181 2.10649 A17 2.05272 -0.00068 0.00199 -0.00169 0.00031 2.05303 A18 2.12578 -0.00038 -0.00335 0.00120 -0.00213 2.12365 A19 2.15890 0.00124 0.00944 -0.00704 0.00498 2.16388 A20 2.14996 0.00149 0.00694 -0.00418 0.00534 2.15530 A21 1.96542 -0.00188 -0.01752 0.01352 -0.00142 1.96399 A22 2.17906 -0.00114 0.01290 -0.02386 -0.00918 2.16989 A23 2.12916 0.00380 0.00257 0.01638 0.02072 2.14988 A24 1.96443 -0.00166 -0.01652 0.01340 -0.00134 1.96309 D1 -0.01001 0.00048 -0.00452 0.02055 0.01605 0.00604 D2 3.13631 0.00035 -0.00125 0.01347 0.01227 -3.13460 D3 3.13040 0.00034 -0.00422 0.01494 0.01072 3.14112 D4 -0.00646 0.00021 -0.00095 0.00786 0.00694 0.00048 D5 0.00557 -0.00006 0.00079 -0.00428 -0.00349 0.00207 D6 -3.13796 -0.00013 0.00077 -0.00571 -0.00497 3.14026 D7 -3.13489 0.00007 0.00050 0.00110 0.00163 -3.13326 D8 0.00476 0.00000 0.00048 -0.00032 0.00016 0.00492 D9 0.00669 -0.00046 0.00435 -0.01808 -0.01374 -0.00705 D10 3.12197 0.00052 0.00084 0.02232 0.02320 -3.13801 D11 -3.13943 -0.00034 0.00115 -0.01129 -0.01012 3.13363 D12 -0.02415 0.00065 -0.00235 0.02911 0.02682 0.00267 D13 0.00083 0.00003 -0.00070 0.00033 -0.00036 0.00048 D14 3.11682 0.00092 -0.00650 0.03911 0.03255 -3.13381 D15 -3.11369 -0.00097 0.00293 -0.04133 -0.03832 3.13117 D16 0.00230 -0.00008 -0.00287 -0.00255 -0.00541 -0.00312 D17 -3.07150 -0.00392 -0.10520 0.22066 0.11545 -2.95605 D18 -0.09707 0.00384 0.04349 0.26868 0.31220 0.21513 D19 0.04232 -0.00293 -0.10896 0.26342 0.15442 0.19674 D20 3.01674 0.00483 0.03973 0.31143 0.35118 -2.91527 D21 -0.00510 0.00038 -0.00285 0.01533 0.01248 0.00738 D22 3.13925 0.00026 -0.00163 0.01035 0.00871 -3.13522 D23 -3.12184 -0.00049 0.00272 -0.02218 -0.01948 -3.14132 D24 0.02251 -0.00061 0.00393 -0.02715 -0.02325 -0.00074 D25 -0.05978 0.00315 0.09198 -0.13247 -0.04048 -0.10027 D26 -3.04768 -0.00397 -0.04678 -0.15325 -0.20003 3.03548 D27 3.05554 0.00403 0.08597 -0.09268 -0.00671 3.04883 D28 0.06764 -0.00310 -0.05279 -0.11345 -0.16625 -0.09861 D29 0.00216 -0.00037 0.00297 -0.01396 -0.01103 -0.00887 D30 -3.13742 -0.00029 0.00299 -0.01248 -0.00950 3.13627 D31 3.14086 -0.00025 0.00172 -0.00877 -0.00708 3.13378 D32 0.00129 -0.00017 0.00175 -0.00729 -0.00555 -0.00426 Item Value Threshold Converged? Maximum Force 0.042721 0.000450 NO RMS Force 0.007242 0.000300 NO Maximum Displacement 0.514989 0.001800 NO RMS Displacement 0.084445 0.001200 NO Predicted change in Energy=-4.576536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.101549 0.330674 0.091442 2 6 0 -3.755275 0.289492 0.002521 3 6 0 -2.945976 1.510346 -0.133025 4 6 0 -3.669517 2.806005 -0.178507 5 6 0 -5.137232 2.763456 -0.083673 6 6 0 -5.811568 1.601806 0.048396 7 1 0 -5.696007 -0.576838 0.191276 8 1 0 -3.214717 -0.657080 0.027221 9 1 0 -5.658565 3.720236 -0.124304 10 1 0 -6.898099 1.576373 0.123089 11 6 0 -3.034896 3.987330 -0.309306 12 1 0 -1.961092 4.099594 -0.301612 13 1 0 -3.548406 4.928490 -0.439052 14 6 0 -1.604718 1.426604 -0.222987 15 1 0 -0.937782 2.270196 -0.159430 16 1 0 -1.079607 0.496067 -0.395068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349836 0.000000 3 C 2.467490 1.470994 0.000000 4 C 2.872429 2.524473 1.484693 0.000000 5 C 2.439337 2.835090 2.524742 1.471390 0.000000 6 C 1.456625 2.439798 2.872786 2.467785 1.349668 7 H 1.089461 2.133682 3.467590 3.960685 3.397851 8 H 2.130708 1.090326 2.189894 3.498875 3.925357 9 H 3.441794 3.925380 3.498833 2.189764 1.090352 10 H 2.186403 3.398227 3.960964 3.467952 2.133675 11 C 4.219334 3.780237 2.484841 1.347361 2.443070 12 H 4.921556 4.222377 2.775360 2.146450 3.452626 13 H 4.881965 4.664556 3.484291 2.141843 2.708880 14 C 3.678010 2.443108 1.346877 2.483570 3.779581 15 H 4.600178 3.447852 2.147303 2.783852 4.228998 16 H 4.054635 2.712923 2.140271 3.477118 4.658577 6 7 8 9 10 6 C 0.000000 7 H 2.186380 0.000000 8 H 3.441896 2.488002 0.000000 9 H 2.130959 4.308810 5.015601 0.000000 10 H 1.089392 2.466980 4.308690 2.488734 0.000000 11 C 3.678123 5.306951 4.660057 2.643710 4.574277 12 H 4.603002 6.005127 4.930077 3.721110 5.560671 13 H 4.052942 5.942906 5.614922 2.451879 4.772120 14 C 4.219234 4.574281 2.645079 4.658772 5.306796 15 H 4.923792 5.556015 3.713249 4.938587 6.007211 16 H 4.879629 4.775571 2.463082 5.606731 5.940572 11 12 13 14 15 11 C 0.000000 12 H 1.079685 0.000000 13 H 1.079957 1.795975 0.000000 14 C 2.934310 2.697787 4.010961 0.000000 15 H 2.714572 2.100969 3.736318 1.077261 0.000000 16 H 4.002428 3.710951 5.073783 1.082245 1.795320 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 1.849808 -0.729160 -0.005592 2 6 0 0.688965 -1.417996 -0.003371 3 6 0 -0.617647 -0.742288 -0.006002 4 6 0 -0.617042 0.742399 -0.001954 5 6 0 0.690535 1.417084 0.003738 6 6 0 1.850698 0.727462 -0.003177 7 1 0 2.814775 -1.234887 -0.003190 8 1 0 0.677328 -2.508250 0.001369 9 1 0 0.679045 2.507337 0.012882 10 1 0 2.816162 1.232093 -0.003848 11 6 0 -1.751994 1.468497 0.004972 12 1 0 -2.740769 1.043567 -0.081497 13 1 0 -1.770892 2.543795 0.103381 14 6 0 -1.753672 -1.465810 0.000516 15 1 0 -2.735996 -1.055740 -0.164933 16 1 0 -1.777558 -2.529043 0.201057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2217979 2.3519325 1.3601316 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 186.6210914322 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000016 -0.000622 Ang= 0.07 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) = 0.892425990134E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.002924926 -0.000996881 -0.000427345 2 6 -0.004037929 -0.000711372 -0.003670521 3 6 0.004981129 -0.000149596 0.001259428 4 6 0.002536566 0.005764923 0.003196890 5 6 -0.002270154 -0.002960451 -0.001548678 6 6 0.000728889 0.002902473 -0.000503582 7 1 -0.000109593 0.000660685 0.000502788 8 1 0.000215819 0.000532177 0.000328617 9 1 0.000488629 -0.000131410 0.000313746 10 1 0.000446102 -0.000437373 0.000179840 11 6 -0.002097714 -0.002548150 0.000030753 12 1 -0.000045966 -0.000917071 -0.001786985 13 1 -0.000380314 -0.000327878 0.002039135 14 6 -0.002322981 -0.002519046 -0.001757649 15 1 -0.000476285 0.001708495 -0.003350873 16 1 -0.000581123 0.000130474 0.005194435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764923 RMS 0.002139164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541965 RMS 0.001332270 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 5 6 DE= -1.59D-03 DEPred=-4.58D-03 R= 3.48D-01 Trust test= 3.48D-01 RLast= 5.84D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00252 0.00613 0.01513 0.01530 Eigenvalues --- 0.02149 0.02154 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.03511 0.14537 0.15551 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16267 0.22000 0.22357 0.24449 0.24910 Eigenvalues --- 0.25003 0.28463 0.33289 0.33711 0.33718 Eigenvalues --- 0.33726 0.34285 0.37176 0.37230 0.37230 Eigenvalues --- 0.37763 0.42362 0.44442 0.45771 0.46456 Eigenvalues --- 0.46466 0.54407 RFO step: Lambda=-5.05792450D-03 EMin= 2.38132329D-03 Quartic linear search produced a step of -0.38277. Iteration 1 RMS(Cart)= 0.07350536 RMS(Int)= 0.03632819 Iteration 2 RMS(Cart)= 0.04246318 RMS(Int)= 0.00295521 Iteration 3 RMS(Cart)= 0.00307060 RMS(Int)= 0.00034843 Iteration 4 RMS(Cart)= 0.00001419 RMS(Int)= 0.00034822 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55082 -0.00279 -0.00176 -0.00581 -0.00758 2.54324 R2 2.75262 0.00009 -0.00471 0.01309 0.00838 2.76100 R3 2.05878 -0.00044 0.00060 -0.00275 -0.00215 2.05664 R4 2.77978 0.00061 -0.00406 0.01861 0.01455 2.79433 R5 2.06042 -0.00035 -0.00019 -0.00083 -0.00102 2.05940 R6 2.80566 0.00131 -0.00417 0.02458 0.02041 2.82608 R7 2.54523 -0.00333 -0.01958 0.04399 0.02441 2.56964 R8 2.78052 0.00051 -0.00402 0.01857 0.01455 2.79507 R9 2.54614 -0.00454 -0.02258 0.05155 0.02898 2.57512 R10 2.55050 -0.00267 -0.00169 -0.00565 -0.00734 2.54316 R11 2.06047 -0.00036 -0.00015 -0.00095 -0.00111 2.05936 R12 2.05865 -0.00042 0.00059 -0.00267 -0.00208 2.05657 R13 2.04031 -0.00015 -0.00111 0.00443 0.00332 2.04363 R14 2.04082 -0.00035 -0.00091 0.00356 0.00265 2.04347 R15 2.03573 0.00085 -0.00149 0.00699 0.00550 2.04123 R16 2.04515 -0.00122 -0.00023 0.00050 0.00028 2.04542 A1 2.10695 0.00021 -0.00069 0.00133 0.00063 2.10758 A2 2.12331 0.00037 0.00075 0.00372 0.00448 2.12779 A3 2.05291 -0.00058 -0.00006 -0.00504 -0.00509 2.04782 A4 2.12877 0.00048 0.00098 0.00418 0.00512 2.13389 A5 2.11702 0.00019 -0.00038 0.00224 0.00185 2.11887 A6 2.03740 -0.00067 -0.00061 -0.00641 -0.00704 2.03036 A7 2.04765 -0.00070 -0.00024 -0.00564 -0.00583 2.04182 A8 2.09720 -0.00033 -0.00099 -0.00011 -0.00103 2.09617 A9 2.13828 0.00104 0.00113 0.00552 0.00673 2.14501 A10 2.04756 -0.00070 -0.00042 -0.00569 -0.00610 2.04146 A11 2.13954 0.00079 0.00123 0.00455 0.00581 2.14535 A12 2.09606 -0.00009 -0.00092 0.00096 0.00007 2.09613 A13 2.12890 0.00044 0.00105 0.00403 0.00506 2.13396 A14 2.03662 -0.00057 -0.00072 -0.00576 -0.00649 2.03013 A15 2.11766 0.00013 -0.00033 0.00172 0.00138 2.11904 A16 2.10649 0.00027 -0.00069 0.00160 0.00090 2.10739 A17 2.05303 -0.00061 -0.00012 -0.00508 -0.00520 2.04784 A18 2.12365 0.00034 0.00081 0.00348 0.00430 2.12796 A19 2.16388 -0.00054 -0.00190 0.00360 0.00224 2.16612 A20 2.15530 -0.00030 -0.00205 0.00517 0.00367 2.15897 A21 1.96399 0.00085 0.00054 -0.00936 -0.00827 1.95572 A22 2.16989 -0.00114 0.00351 -0.00887 -0.00375 2.16614 A23 2.14988 0.00026 -0.00793 0.01711 0.01079 2.16067 A24 1.96309 0.00091 0.00051 -0.00892 -0.00679 1.95630 D1 0.00604 0.00018 -0.00615 0.01813 0.01198 0.01802 D2 -3.13460 -0.00027 -0.00470 0.00317 -0.00157 -3.13617 D3 3.14112 0.00046 -0.00410 0.02089 0.01680 -3.12526 D4 0.00048 0.00002 -0.00266 0.00592 0.00325 0.00373 D5 0.00207 -0.00007 0.00134 -0.00370 -0.00236 -0.00029 D6 3.14026 0.00014 0.00190 -0.00069 0.00121 3.14147 D7 -3.13326 -0.00035 -0.00062 -0.00638 -0.00700 -3.14026 D8 0.00492 -0.00014 -0.00006 -0.00337 -0.00343 0.00149 D9 -0.00705 -0.00012 0.00526 -0.01520 -0.00991 -0.01695 D10 -3.13801 -0.00030 -0.00888 0.00822 -0.00068 -3.13870 D11 3.13363 0.00030 0.00387 -0.00088 0.00300 3.13663 D12 0.00267 0.00012 -0.01027 0.02254 0.01222 0.01489 D13 0.00048 -0.00002 0.00014 -0.00118 -0.00104 -0.00056 D14 -3.13381 0.00003 -0.01246 0.02809 0.01566 -3.11815 D15 3.13117 0.00015 0.01467 -0.02523 -0.01059 3.12058 D16 -0.00312 0.00021 0.00207 0.00404 0.00610 0.00299 D17 -2.95605 -0.00291 -0.04419 -0.28640 -0.33060 2.99653 D18 0.21513 -0.00424 -0.11950 -0.25538 -0.37491 -0.15978 D19 0.19674 -0.00309 -0.05911 -0.26165 -0.32073 -0.12399 D20 -2.91527 -0.00442 -0.13442 -0.23063 -0.36504 3.00288 D21 0.00738 0.00012 -0.00478 0.01513 0.01031 0.01769 D22 -3.13522 -0.00017 -0.00333 0.00417 0.00081 -3.13441 D23 -3.14132 0.00007 0.00746 -0.01336 -0.00587 3.13600 D24 -0.00074 -0.00022 0.00890 -0.02432 -0.01536 -0.01610 D25 -0.10027 0.00157 0.01550 0.19032 0.20580 0.10554 D26 3.03548 0.00167 0.07656 0.05526 0.13177 -3.11593 D27 3.04883 0.00162 0.00257 0.22041 0.22303 -3.01133 D28 -0.09861 0.00172 0.06364 0.08534 0.14900 0.05039 D29 -0.00887 -0.00008 0.00422 -0.01326 -0.00903 -0.01790 D30 3.13627 -0.00030 0.00364 -0.01638 -0.01276 3.12351 D31 3.13378 0.00022 0.00271 -0.00179 0.00094 3.13473 D32 -0.00426 0.00000 0.00213 -0.00491 -0.00278 -0.00704 Item Value Threshold Converged? Maximum Force 0.004542 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.600865 0.001800 NO RMS Displacement 0.108046 0.001200 NO Predicted change in Energy=-4.216399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.107187 0.324159 0.064809 2 6 0 -3.764915 0.281853 -0.023297 3 6 0 -2.941838 1.505759 -0.128838 4 6 0 -3.668962 2.812290 -0.156680 5 6 0 -5.144978 2.760282 -0.076817 6 6 0 -5.817909 1.600401 0.037081 7 1 0 -5.706447 -0.579601 0.157305 8 1 0 -3.224454 -0.664363 -0.008721 9 1 0 -5.664400 3.717884 -0.104966 10 1 0 -6.903182 1.569710 0.112047 11 6 0 -3.032955 4.011342 -0.277961 12 1 0 -1.972016 4.119659 -0.457381 13 1 0 -3.543898 4.964375 -0.276509 14 6 0 -1.588300 1.411692 -0.218981 15 1 0 -0.935565 2.246817 -0.427003 16 1 0 -1.038001 0.490491 -0.077104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345826 0.000000 3 C 2.474351 1.478696 0.000000 4 C 2.882420 2.535766 1.495496 0.000000 5 C 2.440529 2.837261 2.535816 1.479090 0.000000 6 C 1.461058 2.440696 2.882407 2.474710 1.345783 7 H 1.088324 2.131729 3.474719 3.969238 3.394831 8 H 2.127737 1.089786 2.191741 3.508075 3.926989 9 H 3.443353 3.926961 3.508050 2.191928 1.089767 10 H 2.186145 3.394940 3.969177 3.475111 2.131762 11 C 4.244437 3.809161 2.511670 1.362696 2.462976 12 H 4.950535 4.258129 2.807306 2.163159 3.472812 13 H 4.908358 4.694569 3.513732 2.159044 2.731550 14 C 3.694026 2.460179 1.359793 2.508926 3.806424 15 H 4.619624 3.468326 2.159444 2.804335 4.255049 16 H 4.075055 2.735413 2.158249 3.509849 4.692463 6 7 8 9 10 6 C 0.000000 7 H 2.186158 0.000000 8 H 3.443437 2.488984 0.000000 9 H 2.127786 4.305685 5.016641 0.000000 10 H 1.088293 2.460439 4.305660 2.489242 0.000000 11 C 3.697006 5.330457 4.687364 2.653403 4.592639 12 H 4.624072 6.033809 4.965557 3.730860 5.580581 13 H 4.072565 5.966614 5.644152 2.465705 4.791609 14 C 4.241553 4.589769 2.651643 4.684668 5.327525 15 H 4.946768 5.575964 3.726787 4.962825 6.030050 16 H 4.908406 4.795251 2.473649 5.640958 5.966644 11 12 13 14 15 11 C 0.000000 12 H 1.081441 0.000000 13 H 1.081359 1.793620 0.000000 14 C 2.974675 2.745388 4.055765 0.000000 15 H 2.744961 2.140722 3.769771 1.080171 0.000000 16 H 4.051738 3.766677 5.131757 1.082391 1.793768 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 1.855756 -0.728288 0.005079 2 6 0 0.700078 -1.417946 0.010352 3 6 0 -0.618462 -0.748941 -0.010276 4 6 0 -0.620694 0.746545 -0.015063 5 6 0 0.696430 1.419300 0.002020 6 6 0 1.853925 0.732763 0.000961 7 1 0 2.823211 -1.226766 0.005265 8 1 0 0.689151 -2.507647 0.018507 9 1 0 0.682373 2.508972 0.005369 10 1 0 2.820087 1.233657 -0.003115 11 6 0 -1.765643 1.485438 -0.006665 12 1 0 -2.757065 1.066423 0.098337 13 1 0 -1.782365 2.566345 -0.033067 14 6 0 -1.759044 -1.489223 -0.000574 15 1 0 -2.749585 -1.074220 0.115064 16 1 0 -1.779882 -2.564651 -0.121361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1790498 2.3321395 1.3455833 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 186.0636702765 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000004 -0.000883 Ang= 0.10 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) = 0.895746467080E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.001498302 0.002306264 -0.000078013 2 6 0.004600252 0.004509003 0.004103029 3 6 0.013977732 0.001871621 -0.004103043 4 6 0.010270549 0.013649648 -0.005739406 5 6 0.006590999 0.001835724 0.003250886 6 6 0.001246790 -0.002504390 0.000223767 7 1 -0.000325895 -0.000016888 -0.000541941 8 1 0.000383261 0.000246459 -0.000341962 9 1 0.000412369 0.000177951 -0.000237997 10 1 -0.000187036 -0.000277610 -0.000538331 11 6 -0.010615989 -0.019616527 -0.003200950 12 1 -0.001125027 -0.001977582 0.004120893 13 1 -0.000597589 -0.002562996 0.000853868 14 6 -0.018207232 0.001155816 0.002510964 15 1 -0.001901374 0.000695640 0.002912729 16 1 -0.003023508 0.000507865 -0.003194496 ------------------------------------------------------------------- Cartesian Forces: Max 0.019616527 RMS 0.005740736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027172753 RMS 0.004688432 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 5 7 6 DE= 3.32D-04 DEPred=-4.22D-03 R=-7.88D-02 Trust test=-7.88D-02 RLast= 7.89D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52661. Iteration 1 RMS(Cart)= 0.05703678 RMS(Int)= 0.00427307 Iteration 2 RMS(Cart)= 0.00446248 RMS(Int)= 0.00004363 Iteration 3 RMS(Cart)= 0.00002503 RMS(Int)= 0.00003687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54324 0.00048 0.00399 0.00000 0.00399 2.54723 R2 2.76100 -0.00264 -0.00441 0.00000 -0.00441 2.75659 R3 2.05664 0.00015 0.00113 0.00000 0.00113 2.05777 R4 2.79433 -0.00619 -0.00766 0.00000 -0.00767 2.78666 R5 2.05940 -0.00003 0.00054 0.00000 0.00054 2.05993 R6 2.82608 -0.01011 -0.01075 0.00000 -0.01075 2.81532 R7 2.56964 -0.02334 -0.01285 0.00000 -0.01285 2.55678 R8 2.79507 -0.00666 -0.00766 0.00000 -0.00766 2.78741 R9 2.57512 -0.02717 -0.01526 0.00000 -0.01526 2.55986 R10 2.54316 0.00051 0.00387 0.00000 0.00387 2.54703 R11 2.05936 -0.00003 0.00058 0.00000 0.00058 2.05994 R12 2.05657 0.00016 0.00109 0.00000 0.00109 2.05767 R13 2.04363 -0.00199 -0.00175 0.00000 -0.00175 2.04188 R14 2.04347 -0.00198 -0.00139 0.00000 -0.00139 2.04208 R15 2.04123 -0.00117 -0.00290 0.00000 -0.00290 2.03833 R16 2.04542 -0.00239 -0.00015 0.00000 -0.00015 2.04528 A1 2.10758 -0.00102 -0.00033 0.00000 -0.00032 2.10726 A2 2.12779 0.00077 -0.00236 0.00000 -0.00236 2.12543 A3 2.04782 0.00026 0.00268 0.00000 0.00268 2.05050 A4 2.13389 -0.00087 -0.00270 0.00000 -0.00269 2.13120 A5 2.11887 0.00093 -0.00097 0.00000 -0.00097 2.11790 A6 2.03036 -0.00005 0.00371 0.00000 0.00371 2.03407 A7 2.04182 0.00176 0.00307 0.00000 0.00306 2.04489 A8 2.09617 -0.00001 0.00054 0.00000 0.00055 2.09672 A9 2.14501 -0.00174 -0.00354 0.00000 -0.00354 2.14147 A10 2.04146 0.00202 0.00321 0.00000 0.00322 2.04467 A11 2.14535 -0.00186 -0.00306 0.00000 -0.00305 2.14230 A12 2.09613 -0.00015 -0.00003 0.00000 -0.00002 2.09611 A13 2.13396 -0.00089 -0.00266 0.00000 -0.00266 2.13130 A14 2.03013 -0.00003 0.00342 0.00000 0.00342 2.03355 A15 2.11904 0.00092 -0.00073 0.00000 -0.00072 2.11832 A16 2.10739 -0.00098 -0.00047 0.00000 -0.00047 2.10692 A17 2.04784 0.00024 0.00274 0.00000 0.00273 2.05057 A18 2.12796 0.00074 -0.00226 0.00000 -0.00227 2.12569 A19 2.16612 -0.00119 -0.00118 0.00000 -0.00101 2.16511 A20 2.15897 -0.00116 -0.00193 0.00000 -0.00176 2.15721 A21 1.95572 0.00256 0.00435 0.00000 0.00452 1.96025 A22 2.16614 -0.00119 0.00197 0.00000 0.00204 2.16817 A23 2.16067 -0.00125 -0.00568 0.00000 -0.00562 2.15505 A24 1.95630 0.00245 0.00358 0.00000 0.00364 1.95993 D1 0.01802 -0.00070 -0.00631 0.00000 -0.00631 0.01171 D2 -3.13617 -0.00004 0.00082 0.00000 0.00083 -3.13533 D3 -3.12526 -0.00076 -0.00885 0.00000 -0.00885 -3.13411 D4 0.00373 -0.00009 -0.00171 0.00000 -0.00171 0.00202 D5 -0.00029 0.00007 0.00124 0.00000 0.00125 0.00096 D6 3.14147 -0.00004 -0.00064 0.00000 -0.00064 3.14083 D7 -3.14026 0.00012 0.00369 0.00000 0.00369 -3.13658 D8 0.00149 0.00001 0.00180 0.00000 0.00180 0.00330 D9 -0.01695 0.00054 0.00522 0.00000 0.00521 -0.01175 D10 -3.13870 0.00005 0.00036 0.00000 0.00036 -3.13834 D11 3.13663 -0.00010 -0.00158 0.00000 -0.00158 3.13505 D12 0.01489 -0.00059 -0.00644 0.00000 -0.00643 0.00846 D13 -0.00056 0.00014 0.00055 0.00000 0.00055 -0.00002 D14 -3.11815 -0.00077 -0.00825 0.00000 -0.00825 -3.12640 D15 3.12058 0.00068 0.00558 0.00000 0.00558 3.12616 D16 0.00299 -0.00024 -0.00321 0.00000 -0.00321 -0.00023 D17 2.99653 0.00269 0.17410 0.00000 0.17410 -3.11255 D18 -0.15978 0.00304 0.19743 0.00000 0.19743 0.03765 D19 -0.12399 0.00213 0.16890 0.00000 0.16890 0.04491 D20 3.00288 0.00247 0.19223 0.00000 0.19223 -3.08808 D21 0.01769 -0.00074 -0.00543 0.00000 -0.00542 0.01227 D22 -3.13441 -0.00013 -0.00043 0.00000 -0.00042 -3.13483 D23 3.13600 0.00013 0.00309 0.00000 0.00308 3.13908 D24 -0.01610 0.00073 0.00809 0.00000 0.00808 -0.00803 D25 0.10554 -0.00270 -0.10838 0.00000 -0.10837 -0.00283 D26 -3.11593 0.00098 -0.06939 0.00000 -0.06939 3.09787 D27 -3.01133 -0.00367 -0.11745 0.00000 -0.11745 -3.12878 D28 0.05039 0.00000 -0.07846 0.00000 -0.07847 -0.02809 D29 -0.01790 0.00068 0.00476 0.00000 0.00476 -0.01315 D30 3.12351 0.00079 0.00672 0.00000 0.00672 3.13024 D31 3.13473 0.00005 -0.00050 0.00000 -0.00050 3.13422 D32 -0.00704 0.00017 0.00146 0.00000 0.00146 -0.00558 Item Value Threshold Converged? Maximum Force 0.027173 0.000450 NO RMS Force 0.004688 0.000300 NO Maximum Displacement 0.315112 0.001800 NO RMS Displacement 0.057016 0.001200 NO Predicted change in Energy=-1.459021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.104099 0.327558 0.078752 2 6 0 -3.759715 0.286080 -0.009841 3 6 0 -2.944103 1.508627 -0.131156 4 6 0 -3.669575 2.809332 -0.168200 5 6 0 -5.141229 2.761990 -0.080344 6 6 0 -5.814682 1.601009 0.043063 7 1 0 -5.700673 -0.578299 0.175065 8 1 0 -3.219035 -0.660243 0.009969 9 1 0 -5.661832 3.719088 -0.114983 10 1 0 -6.900611 1.572886 0.117950 11 6 0 -3.034510 3.999183 -0.294471 12 1 0 -1.962467 4.107197 -0.375545 13 1 0 -3.548675 4.947238 -0.362047 14 6 0 -1.597007 1.420262 -0.221219 15 1 0 -0.936224 2.270326 -0.286158 16 1 0 -1.060571 0.480513 -0.243854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347939 0.000000 3 C 2.470743 1.474639 0.000000 4 C 2.877160 2.529823 1.489805 0.000000 5 C 2.439908 2.836139 2.529993 1.475034 0.000000 6 C 1.458726 2.440231 2.877345 2.471065 1.347830 7 H 1.088923 2.132759 3.470981 3.964749 3.396431 8 H 2.129307 1.090071 2.190776 3.503239 3.926151 9 H 3.442540 3.926149 3.503207 2.190793 1.090075 10 H 2.186283 3.396679 3.964863 3.471350 2.132771 11 C 4.231232 3.793951 2.497542 1.354621 2.452501 12 H 4.935778 4.238487 2.788530 2.154452 3.464282 13 H 4.894394 4.679207 3.498981 2.150078 2.718620 14 C 3.685604 2.451194 1.352992 2.495570 3.792307 15 H 4.612883 3.462034 2.153088 2.788485 4.238651 16 H 4.059259 2.716237 2.148816 3.498003 4.677996 6 7 8 9 10 6 C 0.000000 7 H 2.186277 0.000000 8 H 3.442635 2.488473 0.000000 9 H 2.129460 4.307340 5.016115 0.000000 10 H 1.088871 2.463881 4.307264 2.488979 0.000000 11 C 3.687075 5.318104 4.673006 2.648300 4.582984 12 H 4.614734 6.019238 4.945307 3.728783 5.572390 13 H 4.061545 5.954087 5.629467 2.456588 4.780389 14 C 4.229810 4.581633 2.648192 4.671049 5.316629 15 H 4.935152 5.570222 3.726547 4.945663 6.018608 16 H 4.892791 4.777774 2.454530 5.628195 5.952331 11 12 13 14 15 11 C 0.000000 12 H 1.080516 0.000000 13 H 1.080621 1.794967 0.000000 14 C 2.953408 2.716063 4.033411 0.000000 15 H 2.718790 2.106005 3.741192 1.078639 0.000000 16 H 4.034853 3.739464 5.114320 1.082314 1.794626 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 1.852859 -0.728096 -0.000584 2 6 0 0.694679 -1.417692 0.003106 3 6 0 -0.617811 -0.745527 -0.008001 4 6 0 -0.619005 0.744277 -0.008106 5 6 0 0.692902 1.418446 0.002934 6 6 0 1.852012 0.730630 -0.001242 7 1 0 2.819170 -1.230087 0.000746 8 1 0 0.683718 -2.507689 0.009459 9 1 0 0.679863 2.508424 0.009349 10 1 0 2.817655 1.233790 -0.003553 11 6 0 -1.758919 1.476079 -0.000453 12 1 0 -2.751684 1.049563 0.003756 13 1 0 -1.776090 2.555845 0.038928 14 6 0 -1.755787 -1.477327 0.000007 15 1 0 -2.748231 -1.056117 -0.033125 16 1 0 -1.769977 -2.558462 0.048477 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018021 2.3429606 1.3529839 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 186.3619750164 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000017 -0.000613 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000006 0.000270 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) = 0.877646303721E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.000942913 0.000507975 -0.000275731 2 6 -0.000077481 0.001753665 0.000011517 3 6 0.009987192 0.000910230 -0.001389728 4 6 0.006376427 0.009784745 -0.001078575 5 6 0.001898709 -0.000705679 0.000713130 6 6 0.000982165 0.000440115 -0.000147763 7 1 -0.000211366 0.000339225 0.000007955 8 1 0.000269167 0.000380244 0.000012377 9 1 0.000445176 0.000010785 0.000049043 10 1 0.000147093 -0.000364441 -0.000161404 11 6 -0.006095936 -0.011068875 -0.001424425 12 1 -0.000812605 -0.001304379 0.000990067 13 1 -0.000423311 -0.001425374 0.001500910 14 6 -0.010569889 -0.001020138 0.000439552 15 1 -0.001155890 0.000725477 -0.000465782 16 1 -0.001702362 0.001036426 0.001218856 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068875 RMS 0.003356991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015656921 RMS 0.002600095 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 4 5 7 6 8 ITU= 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00261 0.01494 0.01553 0.01778 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02330 0.03538 0.13785 0.14746 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16260 0.21999 0.22313 0.24444 0.24943 Eigenvalues --- 0.25001 0.28468 0.33081 0.33701 0.33715 Eigenvalues --- 0.33726 0.34216 0.36788 0.37230 0.37230 Eigenvalues --- 0.37687 0.42363 0.44157 0.46158 0.46463 Eigenvalues --- 0.46486 0.71737 RFO step: Lambda=-1.10134098D-03 EMin= 2.42646557D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.03684385 RMS(Int)= 0.00262890 Iteration 2 RMS(Cart)= 0.00216243 RMS(Int)= 0.00118248 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00118247 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54723 -0.00133 0.00000 -0.00251 -0.00251 2.54473 R2 2.75659 -0.00115 0.00000 0.00076 0.00076 2.75735 R3 2.05777 -0.00017 0.00000 -0.00063 -0.00063 2.05713 R4 2.78666 -0.00250 0.00000 -0.00079 -0.00079 2.78588 R5 2.05993 -0.00020 0.00000 -0.00014 -0.00014 2.05979 R6 2.81532 -0.00413 0.00000 -0.00245 -0.00245 2.81287 R7 2.55678 -0.01350 0.00000 -0.01704 -0.01704 2.53975 R8 2.78741 -0.00287 0.00000 -0.00155 -0.00155 2.78586 R9 2.55986 -0.01566 0.00000 -0.01952 -0.01952 2.54034 R10 2.54703 -0.00122 0.00000 -0.00227 -0.00228 2.54475 R11 2.05994 -0.00020 0.00000 -0.00022 -0.00022 2.05973 R12 2.05767 -0.00015 0.00000 -0.00057 -0.00057 2.05710 R13 2.04188 -0.00101 0.00000 -0.00125 -0.00125 2.04063 R14 2.04208 -0.00114 0.00000 -0.00163 -0.00163 2.04045 R15 2.03833 -0.00011 0.00000 0.00121 0.00121 2.03954 R16 2.04528 -0.00177 0.00000 -0.00341 -0.00341 2.04187 A1 2.10726 -0.00037 0.00000 -0.00088 -0.00089 2.10637 A2 2.12543 0.00056 0.00000 0.00414 0.00414 2.12956 A3 2.05050 -0.00019 0.00000 -0.00324 -0.00324 2.04725 A4 2.13120 -0.00017 0.00000 0.00124 0.00124 2.13244 A5 2.11790 0.00052 0.00000 0.00378 0.00378 2.12168 A6 2.03407 -0.00035 0.00000 -0.00501 -0.00501 2.02906 A7 2.04489 0.00045 0.00000 -0.00061 -0.00062 2.04427 A8 2.09672 -0.00015 0.00000 0.00024 0.00023 2.09695 A9 2.14147 -0.00029 0.00000 0.00046 0.00045 2.14192 A10 2.04467 0.00061 0.00000 0.00003 0.00002 2.04469 A11 2.14230 -0.00045 0.00000 -0.00055 -0.00056 2.14174 A12 2.09611 -0.00016 0.00000 0.00066 0.00064 2.09675 A13 2.13130 -0.00020 0.00000 0.00096 0.00096 2.13226 A14 2.03355 -0.00030 0.00000 -0.00458 -0.00458 2.02898 A15 2.11832 0.00050 0.00000 0.00363 0.00363 2.12195 A16 2.10692 -0.00032 0.00000 -0.00062 -0.00062 2.10630 A17 2.05057 -0.00021 0.00000 -0.00331 -0.00331 2.04726 A18 2.12569 0.00053 0.00000 0.00394 0.00394 2.12963 A19 2.16511 -0.00093 0.00000 -0.00231 -0.00694 2.15816 A20 2.15721 -0.00068 0.00000 -0.00027 -0.00490 2.15230 A21 1.96025 0.00167 0.00000 0.00847 0.00379 1.96403 A22 2.16817 -0.00111 0.00000 -0.00949 -0.01290 2.15527 A23 2.15505 -0.00051 0.00000 0.00242 -0.00099 2.15406 A24 1.95993 0.00162 0.00000 0.00600 0.00254 1.96248 D1 0.01171 -0.00024 0.00000 -0.00478 -0.00478 0.00694 D2 -3.13533 -0.00016 0.00000 -0.00322 -0.00322 -3.13855 D3 -3.13411 -0.00012 0.00000 -0.00123 -0.00123 -3.13534 D4 0.00202 -0.00003 0.00000 0.00032 0.00033 0.00236 D5 0.00096 0.00000 0.00000 -0.00053 -0.00053 0.00042 D6 3.14083 0.00005 0.00000 0.00140 0.00139 -3.14096 D7 -3.13658 -0.00012 0.00000 -0.00395 -0.00394 -3.14052 D8 0.00330 -0.00006 0.00000 -0.00201 -0.00201 0.00129 D9 -0.01175 0.00020 0.00000 0.00318 0.00318 -0.00856 D10 -3.13834 -0.00013 0.00000 -0.00280 -0.00280 -3.14114 D11 3.13505 0.00011 0.00000 0.00167 0.00168 3.13673 D12 0.00846 -0.00022 0.00000 -0.00431 -0.00431 0.00416 D13 -0.00002 0.00006 0.00000 0.00322 0.00322 0.00320 D14 -3.12640 -0.00035 0.00000 -0.00768 -0.00768 -3.13408 D15 3.12616 0.00040 0.00000 0.00937 0.00937 3.13552 D16 -0.00023 -0.00001 0.00000 -0.00153 -0.00153 -0.00176 D17 -3.11255 -0.00027 -0.00001 -0.14014 -0.13992 3.03072 D18 0.03765 -0.00077 -0.00001 0.02553 0.02530 0.06295 D19 0.04491 -0.00063 -0.00001 -0.14645 -0.14624 -0.10133 D20 -3.08808 -0.00113 -0.00001 0.01922 0.01898 -3.06910 D21 0.01227 -0.00029 0.00000 -0.00853 -0.00853 0.00374 D22 -3.13483 -0.00016 0.00000 -0.00467 -0.00468 -3.13951 D23 3.13908 0.00011 0.00000 0.00206 0.00206 3.14114 D24 -0.00803 0.00024 0.00000 0.00592 0.00591 -0.00212 D25 -0.00283 -0.00047 0.00001 -0.06461 -0.06434 -0.06717 D26 3.09787 0.00134 0.00000 0.12870 0.12844 -3.05688 D27 -3.12878 -0.00090 0.00001 -0.07582 -0.07554 3.07886 D28 -0.02809 0.00091 0.00000 0.11750 0.11723 0.08915 D29 -0.01315 0.00028 0.00000 0.00735 0.00735 -0.00580 D30 3.13024 0.00022 0.00000 0.00534 0.00534 3.13557 D31 3.13422 0.00014 0.00000 0.00333 0.00332 3.13754 D32 -0.00558 0.00008 0.00000 0.00132 0.00131 -0.00427 Item Value Threshold Converged? Maximum Force 0.015657 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.215453 0.001800 NO RMS Displacement 0.037116 0.001200 NO Predicted change in Energy=-5.787223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100252 0.329911 0.084012 2 6 0 -3.756502 0.290092 0.005856 3 6 0 -2.941287 1.511111 -0.127824 4 6 0 -3.667520 2.809159 -0.185417 5 6 0 -5.138460 2.761485 -0.099615 6 6 0 -5.811913 1.602575 0.029953 7 1 0 -5.699267 -0.573028 0.188433 8 1 0 -3.210574 -0.652643 0.041931 9 1 0 -5.655368 3.719991 -0.145266 10 1 0 -6.897849 1.570659 0.098618 11 6 0 -3.036935 3.989303 -0.314810 12 1 0 -1.962380 4.095506 -0.326571 13 1 0 -3.546390 4.940741 -0.281681 14 6 0 -1.602254 1.423812 -0.202939 15 1 0 -0.960521 2.268866 -0.400171 16 1 0 -1.067537 0.485209 -0.227530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346611 0.000000 3 C 2.470068 1.474222 0.000000 4 C 2.876106 2.527885 1.488509 0.000000 5 C 2.438797 2.833499 2.528201 1.474212 0.000000 6 C 1.459129 2.438833 2.876413 2.469950 1.346625 7 H 1.088587 2.133694 3.471327 3.963200 3.393590 8 H 2.130274 1.089995 2.187045 3.499223 3.923398 9 H 3.442872 3.923359 3.499385 2.186955 1.089960 10 H 2.184267 3.393599 3.963483 3.471251 2.133731 11 C 4.219892 3.782164 2.487076 1.344291 2.443411 12 H 4.918794 4.220256 2.770715 2.140588 3.452334 13 H 4.879342 4.664264 3.485998 2.137190 2.704994 14 C 3.676269 2.443297 1.343977 2.486929 3.782169 15 H 4.596885 3.449335 2.138177 2.768732 4.217603 16 H 4.047712 2.706118 2.138541 3.487467 4.665856 6 7 8 9 10 6 C 0.000000 7 H 2.184274 0.000000 8 H 3.442836 2.494273 0.000000 9 H 2.130413 4.306193 5.013182 0.000000 10 H 1.088572 2.457653 4.306075 2.494567 0.000000 11 C 3.676389 5.306236 4.658871 2.637702 4.574649 12 H 4.600079 6.002064 4.923282 3.716457 5.560080 13 H 4.046365 5.937806 5.612793 2.440621 4.768056 14 C 4.219885 4.574501 2.637863 4.658702 5.306206 15 H 4.915786 5.556845 3.713948 4.920603 5.999011 16 H 4.880974 4.769258 2.441296 5.614159 5.939454 11 12 13 14 15 11 C 0.000000 12 H 1.079855 0.000000 13 H 1.079758 1.795975 0.000000 14 C 2.941525 2.698690 4.019286 0.000000 15 H 2.697903 2.084646 3.720171 1.079277 0.000000 16 H 4.020549 3.720860 5.098961 1.080510 1.795185 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 1.849328 -0.729591 -0.003418 2 6 0 0.691222 -1.416721 -0.005104 3 6 0 -0.620691 -0.744260 -0.008562 4 6 0 -0.620460 0.744217 0.001198 5 6 0 0.691388 1.416742 0.009268 6 6 0 1.849445 0.729520 0.003730 7 1 0 2.816634 -1.228921 -0.006637 8 1 0 0.674445 -2.506584 -0.007597 9 1 0 0.674423 2.506531 0.018398 10 1 0 2.816812 1.228708 0.004159 11 6 0 -1.751422 1.470854 0.007682 12 1 0 -2.739767 1.040205 -0.053972 13 1 0 -1.764529 2.548309 -0.061577 14 6 0 -1.751476 -1.470620 -0.009618 15 1 0 -2.736189 -1.039633 0.087491 16 1 0 -1.765825 -2.549460 0.048682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157706 2.3538668 1.3592171 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 186.6283728447 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000002 0.000388 Ang= 0.04 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) = 0.884797267278E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -0.000252984 0.000583345 -0.000097401 2 6 0.000600180 0.000705536 0.001715783 3 6 -0.000348414 0.000120662 0.000215452 4 6 0.000192112 -0.000125115 -0.001606996 5 6 0.000801568 0.000062211 -0.000190608 6 6 0.000387659 -0.000485997 0.000163764 7 1 -0.000042858 -0.000026073 -0.000224147 8 1 -0.000085235 -0.000044658 0.000000136 9 1 -0.000105157 -0.000047474 0.000008618 10 1 -0.000032053 -0.000022963 -0.000081037 11 6 0.000037432 -0.000046317 0.010711136 12 1 0.000113058 -0.000407134 -0.003493128 13 1 -0.000517110 -0.000189624 -0.004088670 14 6 -0.001466699 -0.001551513 -0.011827772 15 1 0.000813125 0.001120662 0.004669634 16 1 -0.000094622 0.000354450 0.004125236 ------------------------------------------------------------------- Cartesian Forces: Max 0.011827772 RMS 0.002652337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004468219 RMS 0.001220874 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 4 5 7 6 9 8 DE= 7.15D-04 DEPred=-5.79D-04 R=-1.24D+00 Trust test=-1.24D+00 RLast= 2.89D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69304. Iteration 1 RMS(Cart)= 0.02585496 RMS(Int)= 0.00115906 Iteration 2 RMS(Cart)= 0.00103211 RMS(Int)= 0.00025150 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00025149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54473 -0.00009 0.00174 0.00000 0.00174 2.54646 R2 2.75735 -0.00073 -0.00053 0.00000 -0.00053 2.75683 R3 2.05713 0.00002 0.00044 0.00000 0.00044 2.05757 R4 2.78588 -0.00068 0.00055 0.00000 0.00055 2.78642 R5 2.05979 0.00000 0.00010 0.00000 0.00010 2.05989 R6 2.81287 -0.00085 0.00170 0.00000 0.00170 2.81457 R7 2.53975 -0.00057 0.01181 0.00000 0.01181 2.55155 R8 2.78586 -0.00070 0.00108 0.00000 0.00108 2.78693 R9 2.54034 -0.00104 0.01353 0.00000 0.01353 2.55387 R10 2.54475 -0.00010 0.00158 0.00000 0.00158 2.54633 R11 2.05973 0.00001 0.00015 0.00000 0.00015 2.05988 R12 2.05710 0.00003 0.00039 0.00000 0.00039 2.05750 R13 2.04063 0.00011 0.00087 0.00000 0.00087 2.04150 R14 2.04045 -0.00005 0.00113 0.00000 0.00113 2.04158 R15 2.03954 0.00051 -0.00084 0.00000 -0.00084 2.03870 R16 2.04187 -0.00045 0.00236 0.00000 0.00236 2.04423 A1 2.10637 -0.00006 0.00061 0.00000 0.00062 2.10699 A2 2.12956 0.00005 -0.00287 0.00000 -0.00287 2.12669 A3 2.04725 0.00001 0.00225 0.00000 0.00225 2.04950 A4 2.13244 -0.00004 -0.00086 0.00000 -0.00086 2.13158 A5 2.12168 -0.00008 -0.00262 0.00000 -0.00262 2.11906 A6 2.02906 0.00012 0.00348 0.00000 0.00348 2.03253 A7 2.04427 0.00011 0.00043 0.00000 0.00043 2.04470 A8 2.09695 -0.00014 -0.00016 0.00000 -0.00016 2.09679 A9 2.14192 0.00004 -0.00031 0.00000 -0.00031 2.14161 A10 2.04469 0.00007 -0.00001 0.00000 -0.00001 2.04468 A11 2.14174 0.00007 0.00039 0.00000 0.00040 2.14213 A12 2.09675 -0.00013 -0.00044 0.00000 -0.00044 2.09631 A13 2.13226 -0.00002 -0.00067 0.00000 -0.00066 2.13159 A14 2.02898 0.00013 0.00317 0.00000 0.00317 2.03215 A15 2.12195 -0.00011 -0.00251 0.00000 -0.00251 2.11943 A16 2.10630 -0.00005 0.00043 0.00000 0.00043 2.10673 A17 2.04726 0.00001 0.00230 0.00000 0.00229 2.04955 A18 2.12963 0.00004 -0.00273 0.00000 -0.00273 2.12690 A19 2.15816 0.00019 0.00481 0.00000 0.00580 2.16397 A20 2.15230 0.00029 0.00340 0.00000 0.00439 2.15669 A21 1.96403 0.00026 -0.00262 0.00000 -0.00163 1.96240 A22 2.15527 0.00073 0.00894 0.00000 0.00967 2.16494 A23 2.15406 0.00001 0.00069 0.00000 0.00142 2.15548 A24 1.96248 0.00026 -0.00176 0.00000 -0.00103 1.96145 D1 0.00694 -0.00028 0.00331 0.00000 0.00331 0.01025 D2 -3.13855 -0.00001 0.00223 0.00000 0.00223 -3.13632 D3 -3.13534 -0.00034 0.00085 0.00000 0.00085 -3.13449 D4 0.00236 -0.00006 -0.00023 0.00000 -0.00023 0.00212 D5 0.00042 -0.00006 0.00037 0.00000 0.00037 0.00079 D6 -3.14096 -0.00004 -0.00097 0.00000 -0.00096 3.14126 D7 -3.14052 -0.00001 0.00273 0.00000 0.00273 -3.13779 D8 0.00129 0.00001 0.00139 0.00000 0.00139 0.00268 D9 -0.00856 0.00057 -0.00220 0.00000 -0.00221 -0.01077 D10 -3.14114 -0.00013 0.00194 0.00000 0.00194 -3.13920 D11 3.13673 0.00031 -0.00116 0.00000 -0.00116 3.13557 D12 0.00416 -0.00039 0.00298 0.00000 0.00298 0.00714 D13 0.00320 -0.00053 -0.00223 0.00000 -0.00223 0.00097 D14 -3.13408 -0.00023 0.00532 0.00000 0.00532 -3.12876 D15 3.13552 0.00019 -0.00649 0.00000 -0.00649 3.12903 D16 -0.00176 0.00048 0.00106 0.00000 0.00106 -0.00070 D17 3.03072 0.00447 0.09697 0.00000 0.09695 3.12767 D18 0.06295 -0.00312 -0.01753 0.00000 -0.01752 0.04543 D19 -0.10133 0.00373 0.10135 0.00000 0.10133 0.00000 D20 -3.06910 -0.00386 -0.01316 0.00000 -0.01314 -3.08223 D21 0.00374 0.00023 0.00591 0.00000 0.00591 0.00965 D22 -3.13951 0.00022 0.00324 0.00000 0.00325 -3.13627 D23 3.14114 -0.00006 -0.00143 0.00000 -0.00143 3.13971 D24 -0.00212 -0.00006 -0.00410 0.00000 -0.00409 -0.00621 D25 -0.06717 0.00282 0.04459 0.00000 0.04458 -0.02259 D26 -3.05688 -0.00365 -0.08901 0.00000 -0.08901 3.13730 D27 3.07886 0.00312 0.05235 0.00000 0.05235 3.13121 D28 0.08915 -0.00335 -0.08125 0.00000 -0.08124 0.00791 D29 -0.00580 0.00008 -0.00509 0.00000 -0.00509 -0.01089 D30 3.13557 0.00006 -0.00370 0.00000 -0.00370 3.13187 D31 3.13754 0.00008 -0.00230 0.00000 -0.00230 3.13524 D32 -0.00427 0.00006 -0.00091 0.00000 -0.00091 -0.00518 Item Value Threshold Converged? Maximum Force 0.004468 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.149472 0.001800 NO RMS Displacement 0.025808 0.001200 NO Predicted change in Energy=-1.864032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.103138 0.328141 0.080380 2 6 0 -3.758944 0.287039 -0.005015 3 6 0 -2.943357 1.509065 -0.130129 4 6 0 -3.668963 2.809046 -0.173472 5 6 0 -5.140402 2.761727 -0.086235 6 6 0 -5.813952 1.601435 0.039066 7 1 0 -5.700535 -0.576781 0.179193 8 1 0 -3.216723 -0.658257 0.019779 9 1 0 -5.659793 3.719315 -0.124243 10 1 0 -6.899891 1.572250 0.112045 11 6 0 -3.035168 3.995862 -0.300709 12 1 0 -1.961950 4.103962 -0.360649 13 1 0 -3.547995 4.946034 -0.337459 14 6 0 -1.598729 1.420883 -0.215596 15 1 0 -0.943220 2.271216 -0.321073 16 1 0 -1.062250 0.481813 -0.238900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347531 0.000000 3 C 2.470536 1.474511 0.000000 4 C 2.876837 2.529228 1.489407 0.000000 5 C 2.439568 2.835332 2.529445 1.474782 0.000000 6 C 1.458850 2.439803 2.877060 2.470723 1.347460 7 H 1.088820 2.133048 3.471089 3.964275 3.395561 8 H 2.129605 1.090047 2.189632 3.502008 3.925312 9 H 3.442645 3.925298 3.502037 2.189616 1.090040 10 H 2.185665 3.395736 3.964442 3.471322 2.133067 11 C 4.227754 3.790337 2.494330 1.351450 2.449713 12 H 4.931369 4.233741 2.783845 2.150753 3.461135 13 H 4.890603 4.675602 3.495902 2.146682 2.714787 14 C 3.682739 2.448770 1.350224 2.492918 3.789201 15 H 4.608864 3.459068 2.148926 2.782215 4.232267 16 H 4.056394 2.713816 2.146076 3.495031 4.674680 6 7 8 9 10 6 C 0.000000 7 H 2.185663 0.000000 8 H 3.442700 2.490256 0.000000 9 H 2.129754 4.306991 5.015225 0.000000 10 H 1.088780 2.461970 4.306902 2.490696 0.000000 11 C 3.683798 5.314465 4.668672 2.645047 4.580430 12 H 4.610893 6.014798 4.939425 3.725303 5.569225 13 H 4.057422 5.949944 5.625428 2.451529 4.776995 14 C 4.226767 4.579446 2.645020 4.667267 5.313434 15 H 4.929740 5.567171 3.723816 4.937793 6.013159 16 H 4.889734 4.775889 2.451210 5.624231 5.948972 11 12 13 14 15 11 C 0.000000 12 H 1.080313 0.000000 13 H 1.080356 1.795873 0.000000 14 C 2.949766 2.711436 4.030034 0.000000 15 H 2.711285 2.097221 3.733600 1.078834 0.000000 16 H 4.030479 3.734199 5.110568 1.081760 1.795238 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 1.851945 -0.728319 -0.001457 2 6 0 0.693895 -1.417345 0.000586 3 6 0 -0.618523 -0.745286 -0.008167 4 6 0 -0.619513 0.744118 -0.005242 5 6 0 0.692274 1.417984 0.004879 6 6 0 1.851167 0.730529 0.000279 7 1 0 2.818641 -1.229347 -0.001532 8 1 0 0.681320 -2.507313 0.004224 9 1 0 0.677860 2.507904 0.012125 10 1 0 2.817263 1.232623 -0.001193 11 6 0 -1.756793 1.474156 0.002055 12 1 0 -2.748846 1.046776 -0.013897 13 1 0 -1.773225 2.554370 0.008123 14 6 0 -1.754179 -1.475604 -0.002948 15 1 0 -2.745650 -1.050369 0.003691 16 1 0 -1.769005 -2.556037 0.048536 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2061029 2.3462075 1.3548155 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 186.4411215102 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000002 -0.000328 Ang= -0.04 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) = 0.875951459946E-01 A.U. after 9 cycles NFock= 8 Conv=0.77D-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 0.000581023 0.000527974 -0.000218668 2 6 0.000136610 0.001425409 0.000524706 3 6 0.006964862 0.000633191 -0.000907125 4 6 0.004587532 0.006894989 -0.001232414 5 6 0.001561991 -0.000464863 0.000437990 6 6 0.000801487 0.000160583 -0.000053859 7 1 -0.000159111 0.000229091 -0.000064247 8 1 0.000160783 0.000251620 0.000007764 9 1 0.000277050 -0.000009458 0.000037600 10 1 0.000093564 -0.000259645 -0.000135870 11 6 -0.004263091 -0.007650505 0.002300150 12 1 -0.000623698 -0.001093347 -0.000383573 13 1 -0.000415842 -0.001190335 -0.000217244 14 6 -0.007792494 -0.000994200 -0.003332479 15 1 -0.000639559 0.000706405 0.001123104 16 1 -0.001271108 0.000833089 0.002114164 ------------------------------------------------------------------- Cartesian Forces: Max 0.007792494 RMS 0.002474117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011370786 RMS 0.001910426 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 4 5 7 6 9 8 10 ITU= 0 -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.01020 0.01484 0.01728 0.02124 Eigenvalues --- 0.02150 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.02284 0.02979 0.04411 0.12092 0.14712 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16216 0.21998 0.22258 0.24443 0.24946 Eigenvalues --- 0.24997 0.28458 0.32664 0.33693 0.33715 Eigenvalues --- 0.33726 0.34135 0.36449 0.37230 0.37231 Eigenvalues --- 0.37602 0.42358 0.43747 0.46163 0.46460 Eigenvalues --- 0.46486 0.64550 RFO step: Lambda=-7.49233747D-04 EMin= 2.56199860D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.01782593 RMS(Int)= 0.00041841 Iteration 2 RMS(Cart)= 0.00040985 RMS(Int)= 0.00014925 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54646 -0.00095 0.00000 -0.00175 -0.00178 2.54469 R2 2.75683 -0.00102 0.00000 -0.00289 -0.00294 2.75389 R3 2.05757 -0.00011 0.00000 0.00000 0.00000 2.05757 R4 2.78642 -0.00195 0.00000 -0.00324 -0.00322 2.78321 R5 2.05989 -0.00014 0.00000 -0.00027 -0.00027 2.05962 R6 2.81457 -0.00314 0.00000 -0.00559 -0.00555 2.80902 R7 2.55155 -0.00969 0.00000 -0.01815 -0.01815 2.53340 R8 2.78693 -0.00221 0.00000 -0.00391 -0.00389 2.78304 R9 2.55387 -0.01137 0.00000 -0.02173 -0.02173 2.53214 R10 2.54633 -0.00088 0.00000 -0.00153 -0.00155 2.54478 R11 2.05988 -0.00014 0.00000 -0.00029 -0.00029 2.05959 R12 2.05750 -0.00010 0.00000 0.00005 0.00005 2.05754 R13 2.04150 -0.00071 0.00000 -0.00077 -0.00077 2.04073 R14 2.04158 -0.00084 0.00000 -0.00109 -0.00109 2.04048 R15 2.03870 0.00006 0.00000 0.00121 0.00121 2.03991 R16 2.04423 -0.00140 0.00000 -0.00262 -0.00262 2.04161 A1 2.10699 -0.00027 0.00000 -0.00094 -0.00101 2.10597 A2 2.12669 0.00040 0.00000 0.00299 0.00302 2.12972 A3 2.04950 -0.00013 0.00000 -0.00204 -0.00201 2.04749 A4 2.13158 -0.00014 0.00000 0.00095 0.00092 2.13250 A5 2.11906 0.00034 0.00000 0.00161 0.00159 2.12065 A6 2.03253 -0.00020 0.00000 -0.00251 -0.00253 2.03000 A7 2.04470 0.00035 0.00000 0.00000 -0.00008 2.04462 A8 2.09679 -0.00015 0.00000 0.00052 0.00034 2.09713 A9 2.14161 -0.00019 0.00000 -0.00014 -0.00033 2.14128 A10 2.04468 0.00045 0.00000 0.00024 0.00014 2.04483 A11 2.14213 -0.00030 0.00000 -0.00030 -0.00050 2.14163 A12 2.09631 -0.00015 0.00000 0.00041 0.00022 2.09653 A13 2.13159 -0.00015 0.00000 0.00087 0.00085 2.13244 A14 2.03215 -0.00017 0.00000 -0.00238 -0.00240 2.02975 A15 2.11943 0.00032 0.00000 0.00155 0.00153 2.12097 A16 2.10673 -0.00023 0.00000 -0.00075 -0.00082 2.10592 A17 2.04955 -0.00014 0.00000 -0.00212 -0.00209 2.04747 A18 2.12690 0.00038 0.00000 0.00287 0.00290 2.12980 A19 2.16397 -0.00073 0.00000 -0.00116 -0.00185 2.16212 A20 2.15669 -0.00056 0.00000 -0.00038 -0.00106 2.15563 A21 1.96240 0.00129 0.00000 0.00256 0.00188 1.96428 A22 2.16494 -0.00070 0.00000 0.00001 -0.00008 2.16487 A23 2.15548 -0.00043 0.00000 -0.00148 -0.00156 2.15392 A24 1.96145 0.00124 0.00000 0.00263 0.00255 1.96399 D1 0.01025 -0.00025 0.00000 -0.02182 -0.02181 -0.01157 D2 -3.13632 -0.00011 0.00000 -0.00858 -0.00857 3.13830 D3 -3.13449 -0.00018 0.00000 -0.01678 -0.01678 3.13192 D4 0.00212 -0.00004 0.00000 -0.00355 -0.00353 -0.00140 D5 0.00079 -0.00002 0.00000 0.00079 0.00079 0.00158 D6 3.14126 0.00003 0.00000 0.00319 0.00317 -3.13875 D7 -3.13779 -0.00009 0.00000 -0.00404 -0.00403 3.14137 D8 0.00268 -0.00004 0.00000 -0.00164 -0.00164 0.00104 D9 -0.01077 0.00031 0.00000 0.02055 0.02056 0.00979 D10 -3.13920 -0.00013 0.00000 -0.01108 -0.01108 3.13291 D11 3.13557 0.00017 0.00000 0.00792 0.00795 -3.13967 D12 0.00714 -0.00027 0.00000 -0.02370 -0.02369 -0.01655 D13 0.00097 -0.00012 0.00000 0.00031 0.00031 0.00128 D14 -3.12876 -0.00032 0.00000 -0.03297 -0.03297 3.12146 D15 3.12903 0.00034 0.00000 0.03282 0.03282 -3.12133 D16 -0.00070 0.00014 0.00000 -0.00046 -0.00046 -0.00116 D17 3.12767 0.00116 -0.00001 -0.00907 -0.00908 3.11859 D18 0.04543 -0.00147 0.00000 -0.03542 -0.03542 0.01002 D19 0.00000 0.00069 -0.00002 -0.04251 -0.04253 -0.04253 D20 -3.08223 -0.00195 0.00000 -0.06887 -0.06887 3.13208 D21 0.00965 -0.00013 0.00000 -0.02063 -0.02064 -0.01098 D22 -3.13627 -0.00004 0.00000 -0.00914 -0.00916 3.13776 D23 3.13971 0.00006 0.00000 0.01173 0.01174 -3.13174 D24 -0.00621 0.00015 0.00000 0.02322 0.02321 0.01700 D25 -0.02259 0.00052 -0.00001 0.05821 0.05819 0.03561 D26 3.13730 -0.00017 0.00001 -0.01575 -0.01573 3.12157 D27 3.13121 0.00031 -0.00001 0.02398 0.02396 -3.12802 D28 0.00791 -0.00037 0.00001 -0.04999 -0.04996 -0.04205 D29 -0.01089 0.00022 0.00000 0.02081 0.02081 0.00992 D30 3.13187 0.00017 0.00000 0.01831 0.01831 -3.13300 D31 3.13524 0.00012 0.00000 0.00876 0.00875 -3.13919 D32 -0.00518 0.00007 0.00000 0.00626 0.00625 0.00107 Item Value Threshold Converged? Maximum Force 0.011371 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.102837 0.001800 NO RMS Displacement 0.017909 0.001200 NO Predicted change in Energy=-3.818958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100462 0.330484 0.072580 2 6 0 -3.756957 0.290935 -0.009499 3 6 0 -2.943378 1.510566 -0.150051 4 6 0 -3.667275 2.808361 -0.186069 5 6 0 -5.135200 2.762606 -0.076439 6 6 0 -5.809968 1.602956 0.039060 7 1 0 -5.699963 -0.573452 0.167558 8 1 0 -3.212247 -0.652708 0.017266 9 1 0 -5.651335 3.722228 -0.100697 10 1 0 -6.895867 1.571534 0.112058 11 6 0 -3.036955 3.986407 -0.287908 12 1 0 -1.966280 4.090023 -0.383406 13 1 0 -3.550378 4.935231 -0.333171 14 6 0 -1.607248 1.424712 -0.218170 15 1 0 -0.952706 2.274178 -0.341650 16 1 0 -1.068790 0.488690 -0.184482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346590 0.000000 3 C 2.468839 1.472809 0.000000 4 C 2.874160 2.525203 1.486471 0.000000 5 C 2.436931 2.830758 2.525293 1.472723 0.000000 6 C 1.457295 2.436926 2.874306 2.468768 1.346641 7 H 1.088817 2.133960 3.470269 3.961506 3.392312 8 H 2.129572 1.089902 2.186330 3.496768 3.920573 9 H 3.440554 3.920555 3.496700 2.186077 1.089889 10 H 2.182944 3.392265 3.961639 3.470219 2.134041 11 C 4.213525 3.775239 2.481441 1.339951 2.438245 12 H 4.915806 4.216563 2.768171 2.138922 3.449394 13 H 4.875561 4.660142 3.482860 2.135154 2.701458 14 C 3.672113 2.439313 1.340618 2.481779 3.775777 15 H 4.599283 3.450710 2.140698 2.771000 4.219260 16 H 4.042955 2.701105 2.135298 3.483246 4.660264 6 7 8 9 10 6 C 0.000000 7 H 2.182971 0.000000 8 H 3.440442 2.493512 0.000000 9 H 2.129791 4.304323 5.010302 0.000000 10 H 1.088803 2.456467 4.304101 2.493915 0.000000 11 C 3.671151 5.300131 4.652445 2.634354 4.569769 12 H 4.597599 5.999329 4.920006 3.714138 5.557796 13 H 4.043311 5.934395 5.609117 2.437097 4.764975 14 C 4.214356 4.570752 2.635740 4.652635 5.300953 15 H 4.918177 5.559203 3.714970 4.922603 6.001726 16 H 4.875482 4.764435 2.436780 5.609145 5.934249 11 12 13 14 15 11 C 0.000000 12 H 1.079908 0.000000 13 H 1.079777 1.796181 0.000000 14 C 2.934486 2.694455 4.014065 0.000000 15 H 2.697909 2.079992 3.718760 1.079474 0.000000 16 H 4.014773 3.716808 5.094322 1.080375 1.796147 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 1.847800 -0.729436 0.001404 2 6 0 0.689174 -1.415645 -0.001627 3 6 0 -0.620995 -0.742933 0.007441 4 6 0 -0.620218 0.743537 0.007313 5 6 0 0.690424 1.415112 -0.003549 6 6 0 1.848488 0.727857 -0.000526 7 1 0 2.814993 -1.229492 0.003611 8 1 0 0.672667 -2.505420 -0.003301 9 1 0 0.674538 2.504879 -0.007252 10 1 0 2.816154 1.226971 -0.000649 11 6 0 -1.747241 1.468151 -0.007601 12 1 0 -2.738485 1.040040 0.011299 13 1 0 -1.762121 2.547680 0.010129 14 6 0 -1.749608 -1.466333 -0.006050 15 1 0 -2.740953 -1.039932 0.020035 16 1 0 -1.763739 -2.546581 -0.014699 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2251881 2.3587320 1.3623941 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 186.7545975907 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000545 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) = 0.874478107882E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 0.000038314 -0.000617845 0.000166818 2 6 -0.000147723 -0.000701187 -0.000760568 3 6 -0.002567275 0.000108335 0.002183467 4 6 -0.001798243 -0.002827946 0.002314248 5 6 -0.000835987 0.000050070 -0.001046804 6 6 -0.000499637 0.000424284 0.000051520 7 1 0.000066516 -0.000001384 0.000112814 8 1 0.000010816 -0.000130087 0.000113338 9 1 -0.000145920 0.000069641 0.000119836 10 1 0.000030432 0.000069819 0.000131306 11 6 0.001854464 0.004342177 -0.004667097 12 1 0.000359832 -0.000148997 0.001207664 13 1 -0.000160103 0.000133148 0.001451010 14 6 0.004053749 -0.001427048 -0.002853639 15 1 -0.000085580 0.000602784 0.001038279 16 1 -0.000173655 0.000054236 0.000437810 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667097 RMS 0.001499446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004922532 RMS 0.000864223 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 4 5 7 6 9 8 10 11 DE= -1.47D-04 DEPred=-3.82D-04 R= 3.86D-01 Trust test= 3.86D-01 RLast= 1.48D-01 DXMaxT set to 2.12D-01 ITU= 0 0 -1 0 -1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01480 0.01595 0.01674 0.02141 Eigenvalues --- 0.02147 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02245 0.03477 0.04350 0.11233 0.14756 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16199 0.21998 0.22240 0.24443 0.24948 Eigenvalues --- 0.24984 0.28474 0.32492 0.33693 0.33715 Eigenvalues --- 0.33726 0.34112 0.36176 0.37230 0.37231 Eigenvalues --- 0.37633 0.42346 0.43905 0.46168 0.46462 Eigenvalues --- 0.46482 0.73094 RFO step: Lambda=-1.91199697D-04 EMin= 2.58989356D-03 Quartic linear search produced a step of -0.37692. Iteration 1 RMS(Cart)= 0.01065925 RMS(Int)= 0.00025546 Iteration 2 RMS(Cart)= 0.00027144 RMS(Int)= 0.00007545 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54469 0.00031 0.00067 -0.00063 0.00003 2.54472 R2 2.75389 0.00082 0.00111 0.00083 0.00194 2.75582 R3 2.05757 -0.00003 0.00000 -0.00039 -0.00039 2.05717 R4 2.78321 0.00081 0.00121 -0.00019 0.00102 2.78423 R5 2.05962 0.00012 0.00010 0.00014 0.00025 2.05986 R6 2.80902 0.00162 0.00209 -0.00007 0.00203 2.81105 R7 2.53340 0.00390 0.00684 -0.00198 0.00487 2.53827 R8 2.78304 0.00100 0.00147 -0.00030 0.00117 2.78421 R9 2.53214 0.00492 0.00819 -0.00178 0.00641 2.53855 R10 2.54478 0.00024 0.00058 -0.00064 -0.00005 2.54473 R11 2.05959 0.00013 0.00011 0.00013 0.00024 2.05983 R12 2.05754 -0.00002 -0.00002 -0.00036 -0.00037 2.05717 R13 2.04073 0.00024 0.00029 -0.00056 -0.00027 2.04046 R14 2.04048 0.00013 0.00041 -0.00106 -0.00065 2.03983 R15 2.03991 0.00030 -0.00046 0.00101 0.00056 2.04046 R16 2.04161 -0.00012 0.00099 -0.00265 -0.00167 2.03994 A1 2.10597 0.00013 0.00038 0.00000 0.00038 2.10635 A2 2.12972 -0.00012 -0.00114 0.00083 -0.00031 2.12941 A3 2.04749 -0.00001 0.00076 -0.00083 -0.00007 2.04742 A4 2.13250 0.00001 -0.00035 -0.00015 -0.00049 2.13201 A5 2.12065 -0.00007 -0.00060 0.00093 0.00033 2.12098 A6 2.03000 0.00006 0.00095 -0.00076 0.00019 2.03019 A7 2.04462 -0.00011 0.00003 0.00014 0.00017 2.04479 A8 2.09713 -0.00022 -0.00013 -0.00082 -0.00096 2.09617 A9 2.14128 0.00033 0.00012 0.00083 0.00094 2.14222 A10 2.04483 -0.00020 -0.00005 0.00017 0.00011 2.04493 A11 2.14163 0.00028 0.00019 0.00030 0.00045 2.14209 A12 2.09653 -0.00007 -0.00008 -0.00025 -0.00037 2.09616 A13 2.13244 0.00003 -0.00032 -0.00020 -0.00051 2.13193 A14 2.02975 0.00010 0.00090 -0.00041 0.00049 2.03024 A15 2.12097 -0.00012 -0.00058 0.00063 0.00005 2.12101 A16 2.10592 0.00013 0.00031 0.00013 0.00044 2.10636 A17 2.04747 0.00000 0.00079 -0.00083 -0.00004 2.04743 A18 2.12980 -0.00013 -0.00109 0.00070 -0.00039 2.12940 A19 2.16212 -0.00016 0.00070 -0.00417 -0.00369 2.15843 A20 2.15563 -0.00005 0.00040 -0.00254 -0.00236 2.15327 A21 1.96428 0.00030 -0.00071 0.00812 0.00719 1.97147 A22 2.16487 -0.00045 0.00003 -0.00743 -0.00770 2.15717 A23 2.15392 0.00008 0.00059 0.00055 0.00084 2.15476 A24 1.96399 0.00040 -0.00096 0.00839 0.00714 1.97113 D1 -0.01157 0.00027 0.00822 0.00578 0.01400 0.00243 D2 3.13830 0.00005 0.00323 0.00200 0.00522 -3.13967 D3 3.13192 0.00023 0.00632 0.00501 0.01133 -3.13994 D4 -0.00140 0.00001 0.00133 0.00123 0.00255 0.00114 D5 0.00158 -0.00001 -0.00030 -0.00099 -0.00129 0.00029 D6 -3.13875 -0.00002 -0.00120 -0.00173 -0.00292 3.14152 D7 3.14137 0.00003 0.00152 -0.00025 0.00126 -3.14056 D8 0.00104 0.00001 0.00062 -0.00099 -0.00037 0.00067 D9 0.00979 -0.00026 -0.00775 -0.00459 -0.01234 -0.00255 D10 3.13291 0.00009 0.00418 0.00424 0.00841 3.14132 D11 -3.13967 -0.00005 -0.00300 -0.00099 -0.00399 3.13952 D12 -0.01655 0.00030 0.00893 0.00784 0.01676 0.00021 D13 0.00128 0.00000 -0.00012 -0.00103 -0.00115 0.00013 D14 3.12146 0.00033 0.01243 0.01086 0.02330 -3.13843 D15 -3.12133 -0.00035 -0.01237 -0.01009 -0.02247 3.13938 D16 -0.00116 -0.00003 0.00017 0.00181 0.00198 0.00082 D17 3.11859 0.00073 0.00342 0.03012 0.03354 -3.13105 D18 0.01002 -0.00054 0.01335 -0.03133 -0.01798 -0.00796 D19 -0.04253 0.00110 0.01603 0.03945 0.05548 0.01295 D20 3.13208 -0.00018 0.02596 -0.02200 0.00396 3.13604 D21 -0.01098 0.00025 0.00778 0.00570 0.01348 0.00250 D22 3.13776 0.00003 0.00345 0.00213 0.00558 -3.13984 D23 -3.13174 -0.00007 -0.00442 -0.00588 -0.01030 3.14114 D24 0.01700 -0.00028 -0.00875 -0.00945 -0.01820 -0.00119 D25 0.03561 -0.00120 -0.02193 0.00408 -0.01785 0.01775 D26 3.12157 0.00106 0.00593 0.03793 0.04386 -3.11775 D27 -3.12802 -0.00087 -0.00903 0.01632 0.00729 -3.12073 D28 -0.04205 0.00139 0.01883 0.05017 0.06901 0.02695 D29 0.00992 -0.00025 -0.00784 -0.00487 -0.01271 -0.00279 D30 -3.13300 -0.00024 -0.00690 -0.00410 -0.01100 3.13918 D31 -3.13919 -0.00003 -0.00330 -0.00112 -0.00441 3.13958 D32 0.00107 -0.00001 -0.00235 -0.00034 -0.00270 -0.00162 Item Value Threshold Converged? Maximum Force 0.004923 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.048787 0.001800 NO RMS Displacement 0.010678 0.001200 NO Predicted change in Energy=-1.866218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100351 0.330065 0.076218 2 6 0 -3.757192 0.289482 -0.011123 3 6 0 -2.942770 1.510115 -0.143523 4 6 0 -3.667100 2.808848 -0.181274 5 6 0 -5.136427 2.762714 -0.082848 6 6 0 -5.810386 1.603326 0.039465 7 1 0 -5.699645 -0.573295 0.175506 8 1 0 -3.212754 -0.654537 0.013124 9 1 0 -5.653292 3.721898 -0.113622 10 1 0 -6.895973 1.572131 0.114223 11 6 0 -3.036716 3.988869 -0.302683 12 1 0 -1.965763 4.088432 -0.397757 13 1 0 -3.550105 4.938372 -0.309793 14 6 0 -1.605101 1.421675 -0.227122 15 1 0 -0.954044 2.278502 -0.315833 16 1 0 -1.067390 0.486154 -0.195975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346607 0.000000 3 C 2.468999 1.473349 0.000000 4 C 2.874870 2.526712 1.487544 0.000000 5 C 2.438112 2.832722 2.526820 1.473342 0.000000 6 C 1.458319 2.438104 2.874960 2.468944 1.346612 7 H 1.088610 2.133622 3.470265 3.961998 3.393070 8 H 2.129893 1.090033 2.187041 3.498465 3.922670 9 H 3.441848 3.922650 3.498544 2.187052 1.090014 10 H 2.183674 3.393059 3.962082 3.470217 2.133619 11 C 4.217701 3.780153 2.485635 1.343344 2.441427 12 H 4.916870 4.217905 2.768916 2.139801 3.451058 13 H 4.877372 4.663075 3.485606 2.136604 2.702111 14 C 3.674289 2.441313 1.343193 2.485597 3.780141 15 H 4.598040 3.450607 2.138958 2.767679 4.216760 16 H 4.045148 2.703309 2.137358 3.486204 4.663967 6 7 8 9 10 6 C 0.000000 7 H 2.183678 0.000000 8 H 3.441850 2.493511 0.000000 9 H 2.129897 4.305163 5.012532 0.000000 10 H 1.088605 2.457195 4.305157 2.493525 0.000000 11 C 3.674387 5.304074 4.657461 2.636947 4.572559 12 H 4.598700 6.000184 4.921338 3.716578 5.558854 13 H 4.043932 5.935867 5.612372 2.437558 4.765102 14 C 4.217640 4.572451 2.636840 4.657442 5.304006 15 H 4.915908 5.558318 3.716544 4.920083 5.999202 16 H 4.878475 4.766363 2.438746 5.613139 5.936998 11 12 13 14 15 11 C 0.000000 12 H 1.079765 0.000000 13 H 1.079433 1.800077 0.000000 14 C 2.940360 2.696439 4.019581 0.000000 15 H 2.695005 2.075122 3.716783 1.079767 0.000000 16 H 4.019782 3.718091 5.098929 1.079492 1.799924 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 1.848618 -0.729173 -0.000313 2 6 0 0.690550 -1.416361 0.001016 3 6 0 -0.620338 -0.743808 -0.000679 4 6 0 -0.620271 0.743736 -0.000579 5 6 0 0.690572 1.416361 0.001030 6 6 0 1.848629 0.729146 -0.000479 7 1 0 2.815895 -1.228620 -0.000582 8 1 0 0.674591 -2.506276 0.002944 9 1 0 0.674606 2.506256 0.002794 10 1 0 2.815909 1.228575 -0.001508 11 6 0 -1.750262 1.470158 0.001542 12 1 0 -2.739641 1.038060 0.019281 13 1 0 -1.762466 2.549310 -0.019850 14 6 0 -1.750170 -1.470202 0.000422 15 1 0 -2.739105 -1.036852 -0.010194 16 1 0 -1.763758 -2.549596 -0.004634 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2183138 2.3564155 1.3603754 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 186.6785979828 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000220 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) = 0.873183867112E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 -0.000167516 0.000047650 0.000016967 2 6 0.000104228 -0.000014680 0.000022538 3 6 -0.000530676 -0.000083256 -0.000813246 4 6 -0.000093264 -0.000301375 -0.000325902 5 6 0.000106384 0.000119651 0.000611779 6 6 -0.000048828 -0.000165686 0.000014006 7 1 -0.000033563 -0.000035076 -0.000006625 8 1 -0.000033725 -0.000022758 0.000008826 9 1 -0.000040937 -0.000011015 0.000000317 10 1 -0.000055600 -0.000015639 -0.000084455 11 6 0.000096627 0.000264213 0.000431608 12 1 0.000142704 0.000072646 0.000321823 13 1 -0.000049812 0.000025995 -0.000626508 14 6 0.000523264 0.000108655 0.001324075 15 1 0.000167898 0.000046864 -0.000524842 16 1 -0.000087184 -0.000036188 -0.000370362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324075 RMS 0.000320326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567473 RMS 0.000169833 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 DE= -1.29D-04 DEPred=-1.87D-04 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 3.5676D-01 3.6455D-01 Trust test= 6.94D-01 RLast= 1.22D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.00328 0.01480 0.01656 0.01779 0.02131 Eigenvalues --- 0.02149 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02366 0.03969 0.04336 0.10556 0.14746 Eigenvalues --- 0.15989 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16180 0.21998 0.22218 0.24446 0.24931 Eigenvalues --- 0.24984 0.28505 0.32371 0.33691 0.33715 Eigenvalues --- 0.33726 0.34092 0.35933 0.37230 0.37231 Eigenvalues --- 0.37663 0.42352 0.43959 0.46193 0.46462 Eigenvalues --- 0.46513 0.73812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.16593152D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77214 0.22786 Iteration 1 RMS(Cart)= 0.02227958 RMS(Int)= 0.00071142 Iteration 2 RMS(Cart)= 0.00074506 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00002265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54472 0.00016 -0.00001 -0.00088 -0.00089 2.54383 R2 2.75582 -0.00008 -0.00044 0.00176 0.00133 2.75715 R3 2.05717 0.00005 0.00009 -0.00040 -0.00031 2.05687 R4 2.78423 0.00013 -0.00023 0.00183 0.00159 2.78582 R5 2.05986 0.00000 -0.00006 0.00003 -0.00003 2.05984 R6 2.81105 0.00004 -0.00046 0.00247 0.00201 2.81306 R7 2.53827 0.00057 -0.00111 0.00178 0.00067 2.53894 R8 2.78421 0.00012 -0.00027 0.00177 0.00150 2.78571 R9 2.53855 0.00040 -0.00146 0.00227 0.00081 2.53936 R10 2.54473 0.00016 0.00001 -0.00088 -0.00087 2.54386 R11 2.05983 0.00001 -0.00005 0.00002 -0.00003 2.05980 R12 2.05717 0.00005 0.00009 -0.00036 -0.00028 2.05689 R13 2.04046 0.00012 0.00006 0.00014 0.00020 2.04066 R14 2.03983 0.00005 0.00015 -0.00032 -0.00017 2.03966 R15 2.04046 0.00018 -0.00013 0.00131 0.00118 2.04165 R16 2.03994 -0.00002 0.00038 -0.00153 -0.00115 2.03880 A1 2.10635 -0.00002 -0.00009 0.00000 -0.00008 2.10627 A2 2.12941 0.00002 0.00007 0.00105 0.00112 2.13053 A3 2.04742 0.00000 0.00002 -0.00105 -0.00104 2.04639 A4 2.13201 0.00005 0.00011 0.00056 0.00067 2.13268 A5 2.12098 -0.00007 -0.00008 0.00074 0.00066 2.12165 A6 2.03019 0.00002 -0.00004 -0.00130 -0.00134 2.02885 A7 2.04479 -0.00003 -0.00004 -0.00059 -0.00063 2.04416 A8 2.09617 0.00000 0.00022 -0.00069 -0.00046 2.09571 A9 2.14222 0.00003 -0.00021 0.00127 0.00107 2.14329 A10 2.04493 -0.00004 -0.00002 -0.00063 -0.00064 2.04429 A11 2.14209 0.00004 -0.00010 0.00080 0.00072 2.14281 A12 2.09616 0.00000 0.00008 -0.00021 -0.00011 2.09605 A13 2.13193 0.00006 0.00012 0.00054 0.00066 2.13259 A14 2.03024 0.00001 -0.00011 -0.00103 -0.00114 2.02910 A15 2.12101 -0.00007 -0.00001 0.00049 0.00048 2.12149 A16 2.10636 -0.00002 -0.00010 0.00010 0.00001 2.10636 A17 2.04743 0.00000 0.00001 -0.00106 -0.00105 2.04637 A18 2.12940 0.00002 0.00009 0.00095 0.00104 2.13045 A19 2.15843 0.00003 0.00084 -0.00251 -0.00159 2.15684 A20 2.15327 0.00002 0.00054 -0.00139 -0.00077 2.15250 A21 1.97147 -0.00005 -0.00164 0.00378 0.00222 1.97369 A22 2.15717 0.00020 0.00175 -0.00499 -0.00317 2.15401 A23 2.15476 -0.00015 -0.00019 0.00078 0.00066 2.15542 A24 1.97113 -0.00004 -0.00163 0.00394 0.00238 1.97351 D1 0.00243 -0.00004 -0.00319 0.00629 0.00311 0.00554 D2 -3.13967 -0.00002 -0.00119 0.00164 0.00045 -3.13922 D3 -3.13994 -0.00004 -0.00258 0.00564 0.00306 -3.13688 D4 0.00114 -0.00002 -0.00058 0.00098 0.00040 0.00155 D5 0.00029 -0.00001 0.00029 -0.00132 -0.00103 -0.00074 D6 3.14152 -0.00002 0.00067 -0.00205 -0.00138 3.14014 D7 -3.14056 -0.00001 -0.00029 -0.00070 -0.00099 -3.14154 D8 0.00067 -0.00003 0.00008 -0.00142 -0.00134 -0.00067 D9 -0.00255 0.00003 0.00281 -0.00534 -0.00252 -0.00508 D10 3.14132 -0.00001 -0.00192 0.00353 0.00162 -3.14025 D11 3.13952 0.00001 0.00091 -0.00091 0.00000 3.13952 D12 0.00021 -0.00003 -0.00382 0.00796 0.00414 0.00435 D13 0.00013 0.00003 0.00026 -0.00027 0.00000 0.00013 D14 -3.13843 -0.00003 -0.00531 0.01134 0.00603 -3.13240 D15 3.13938 0.00007 0.00512 -0.00939 -0.00427 3.13511 D16 0.00082 0.00001 -0.00045 0.00222 0.00177 0.00258 D17 -3.13105 -0.00041 -0.00764 -0.02148 -0.02912 3.12301 D18 -0.00796 0.00034 0.00410 -0.04072 -0.03663 -0.04459 D19 0.01295 -0.00045 -0.01264 -0.01209 -0.02473 -0.01178 D20 3.13604 0.00030 -0.00090 -0.03133 -0.03224 3.10381 D21 0.00250 -0.00009 -0.00307 0.00506 0.00199 0.00449 D22 -3.13984 -0.00002 -0.00127 0.00215 0.00088 -3.13896 D23 3.14114 -0.00002 0.00235 -0.00622 -0.00387 3.13727 D24 -0.00119 0.00005 0.00415 -0.00913 -0.00499 -0.00618 D25 0.01775 -0.00025 0.00407 -0.08833 -0.08426 -0.06651 D26 -3.11775 -0.00050 -0.00999 -0.06047 -0.07046 3.09497 D27 -3.12073 -0.00032 -0.00166 -0.07639 -0.07805 3.08441 D28 0.02695 -0.00057 -0.01572 -0.04853 -0.06425 -0.03730 D29 -0.00279 0.00007 0.00290 -0.00447 -0.00157 -0.00436 D30 3.13918 0.00009 0.00251 -0.00371 -0.00120 3.13798 D31 3.13958 0.00000 0.00100 -0.00141 -0.00040 3.13918 D32 -0.00162 0.00002 0.00061 -0.00065 -0.00003 -0.00166 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.131682 0.001800 NO RMS Displacement 0.022288 0.001200 NO Predicted change in Energy=-5.871427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100360 0.329673 0.075453 2 6 0 -3.757968 0.288758 -0.016178 3 6 0 -2.941934 1.509712 -0.145015 4 6 0 -3.666276 2.809800 -0.177353 5 6 0 -5.136283 2.762944 -0.077562 6 6 0 -5.810246 1.603947 0.043397 7 1 0 -5.700620 -0.572839 0.174846 8 1 0 -3.213237 -0.655171 0.004029 9 1 0 -5.652354 3.722630 -0.105243 10 1 0 -6.895514 1.571893 0.120249 11 6 0 -3.036650 3.990391 -0.301871 12 1 0 -1.962113 4.094357 -0.328074 13 1 0 -3.554940 4.934826 -0.368186 14 6 0 -1.604455 1.419265 -0.234963 15 1 0 -0.956392 2.276341 -0.347581 16 1 0 -1.065665 0.486225 -0.178967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346137 0.000000 3 C 2.469797 1.474191 0.000000 4 C 2.876028 2.527853 1.488606 0.000000 5 C 2.438342 2.832864 2.527906 1.474136 0.000000 6 C 1.459021 2.438261 2.876037 2.469701 1.346154 7 H 1.088448 2.133714 3.471264 3.962934 3.392585 8 H 2.129847 1.090020 2.186901 3.499167 3.922789 9 H 3.442312 3.922768 3.499281 2.187000 1.089997 10 H 2.183506 3.392527 3.962957 3.471162 2.133688 11 C 4.219256 3.782064 2.487437 1.343773 2.442417 12 H 4.917750 4.219592 2.770189 2.139386 3.451199 13 H 4.877763 4.663806 3.486688 2.136480 2.702255 14 C 3.674904 2.442035 1.343548 2.487571 3.782071 15 H 4.597928 3.450963 2.138020 2.767133 4.216774 16 H 4.045738 2.704439 2.137537 3.487432 4.665155 6 7 8 9 10 6 C 0.000000 7 H 2.183505 0.000000 8 H 3.442328 2.494600 0.000000 9 H 2.129752 4.304862 5.012622 0.000000 10 H 1.088458 2.455734 4.304937 2.494387 0.000000 11 C 3.675208 5.305380 4.658970 2.636715 4.573637 12 H 4.598723 6.001006 4.922765 3.715604 5.558981 13 H 4.043583 5.935756 5.612787 2.436740 4.765221 14 C 4.219036 4.573290 2.636017 4.659164 5.305165 15 H 4.915778 5.558637 3.716281 4.919608 5.999024 16 H 4.879528 4.767557 2.438922 5.614043 5.937621 11 12 13 14 15 11 C 0.000000 12 H 1.079873 0.000000 13 H 1.079343 1.801415 0.000000 14 C 2.943866 2.700501 4.022600 0.000000 15 H 2.695836 2.077748 3.717583 1.080392 0.000000 16 H 4.022321 3.720816 5.101211 1.078886 1.801357 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 1.848895 -0.729318 0.000223 2 6 0 0.691287 -1.416353 0.003836 3 6 0 -0.620856 -0.744419 -0.001134 4 6 0 -0.620987 0.744184 -0.003708 5 6 0 0.690902 1.416507 -0.001231 6 6 0 1.848670 0.729701 -0.001946 7 1 0 2.816625 -1.227531 -0.000441 8 1 0 0.674695 -2.506239 0.007697 9 1 0 0.674249 2.506376 -0.000589 10 1 0 2.816264 1.228201 -0.003446 11 6 0 -1.750893 1.471511 0.002144 12 1 0 -2.739324 1.039842 -0.050680 13 1 0 -1.761721 2.550049 0.042382 14 6 0 -1.750105 -1.472354 0.004313 15 1 0 -2.738708 -1.036776 0.017848 16 1 0 -1.763564 -2.550679 -0.027759 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2147394 2.3555607 1.3594899 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 186.6464781858 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000054 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) = 0.874540794181E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000714609 0.000529153 -0.000071697 2 6 0.000955426 0.000459471 0.000825032 3 6 -0.000804193 0.000076456 0.000244103 4 6 -0.000075040 -0.000736179 -0.001570182 5 6 0.000781619 0.000480282 -0.000781009 6 6 0.000074768 -0.000875743 0.000093629 7 1 -0.000016649 -0.000140708 -0.000112370 8 1 -0.000075434 -0.000069105 -0.000013795 9 1 -0.000081824 -0.000009624 0.000033106 10 1 -0.000113506 0.000063512 0.000047405 11 6 -0.000083861 -0.000450431 0.001707676 12 1 -0.000001335 0.000036369 -0.001584760 13 1 0.000113446 0.000165579 0.000673732 14 6 -0.000157340 0.001007087 0.001825345 15 1 0.000213387 -0.000257857 -0.000005295 16 1 -0.000014856 -0.000278264 -0.001310919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825345 RMS 0.000662084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432417 RMS 0.000370032 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 6 9 8 10 11 12 13 DE= 1.36D-04 DEPred=-5.87D-05 R=-2.31D+00 Trust test=-2.31D+00 RLast= 1.62D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01380 0.01476 0.01726 0.01819 0.02098 Eigenvalues --- 0.02152 0.02155 0.02156 0.02157 0.02229 Eigenvalues --- 0.02267 0.03406 0.04306 0.09198 0.14739 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16157 0.21998 0.22200 0.24446 0.24940 Eigenvalues --- 0.24980 0.28513 0.32255 0.33685 0.33715 Eigenvalues --- 0.33726 0.34077 0.35660 0.37229 0.37231 Eigenvalues --- 0.37702 0.42353 0.43983 0.46219 0.46462 Eigenvalues --- 0.46538 0.71164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-5.40128149D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.18230 0.58566 0.23205 Iteration 1 RMS(Cart)= 0.01619274 RMS(Int)= 0.00036043 Iteration 2 RMS(Cart)= 0.00037891 RMS(Int)= 0.00002688 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54383 0.00048 0.00072 0.00071 0.00143 2.54526 R2 2.75715 -0.00048 -0.00153 -0.00050 -0.00203 2.75512 R3 2.05687 0.00012 0.00034 0.00025 0.00059 2.05746 R4 2.78582 -0.00045 -0.00154 -0.00019 -0.00173 2.78409 R5 2.05984 0.00002 -0.00004 0.00004 0.00001 2.05985 R6 2.81306 -0.00094 -0.00211 -0.00012 -0.00224 2.81082 R7 2.53894 -0.00002 -0.00168 0.00230 0.00062 2.53956 R8 2.78571 -0.00047 -0.00150 -0.00005 -0.00155 2.78416 R9 2.53936 -0.00028 -0.00215 0.00225 0.00010 2.53947 R10 2.54386 0.00048 0.00072 0.00066 0.00138 2.54525 R11 2.05980 0.00003 -0.00003 0.00007 0.00004 2.05984 R12 2.05689 0.00011 0.00031 0.00024 0.00055 2.05744 R13 2.04066 0.00004 -0.00010 0.00025 0.00014 2.04081 R14 2.03966 0.00005 0.00029 0.00028 0.00057 2.04024 R15 2.04165 -0.00008 -0.00109 -0.00026 -0.00136 2.04029 R16 2.03880 0.00017 0.00132 0.00068 0.00201 2.04081 A1 2.10627 -0.00011 -0.00002 0.00005 0.00004 2.10631 A2 2.13053 -0.00001 -0.00085 -0.00073 -0.00157 2.12896 A3 2.04639 0.00012 0.00087 0.00067 0.00154 2.04792 A4 2.13268 -0.00007 -0.00044 -0.00017 -0.00060 2.13208 A5 2.12165 -0.00007 -0.00062 -0.00081 -0.00143 2.12022 A6 2.02885 0.00014 0.00105 0.00098 0.00203 2.03089 A7 2.04416 0.00018 0.00047 0.00017 0.00065 2.04481 A8 2.09571 0.00011 0.00060 -0.00004 0.00058 2.09629 A9 2.14329 -0.00029 -0.00109 -0.00014 -0.00121 2.14208 A10 2.04429 0.00017 0.00050 0.00004 0.00055 2.04484 A11 2.14281 -0.00021 -0.00069 0.00008 -0.00059 2.14222 A12 2.09605 0.00004 0.00017 -0.00012 0.00007 2.09613 A13 2.13259 -0.00006 -0.00042 -0.00010 -0.00052 2.13207 A14 2.02910 0.00011 0.00082 0.00087 0.00169 2.03080 A15 2.12149 -0.00005 -0.00040 -0.00078 -0.00118 2.12031 A16 2.10636 -0.00012 -0.00011 0.00000 -0.00011 2.10626 A17 2.04637 0.00012 0.00087 0.00069 0.00155 2.04793 A18 2.13045 -0.00001 -0.00076 -0.00068 -0.00144 2.12900 A19 2.15684 0.00017 0.00215 0.00092 0.00320 2.16004 A20 2.15250 0.00005 0.00118 0.00041 0.00171 2.15421 A21 1.97369 -0.00021 -0.00349 -0.00140 -0.00476 1.96893 A22 2.15401 0.00045 0.00438 0.00271 0.00705 2.16106 A23 2.15542 -0.00021 -0.00074 -0.00120 -0.00197 2.15345 A24 1.97351 -0.00021 -0.00360 -0.00122 -0.00485 1.96866 D1 0.00554 -0.00012 -0.00579 0.00027 -0.00551 0.00002 D2 -3.13922 -0.00002 -0.00158 -0.00028 -0.00186 -3.14108 D3 -3.13688 -0.00011 -0.00513 0.00003 -0.00510 3.14121 D4 0.00155 0.00000 -0.00092 -0.00053 -0.00145 0.00010 D5 -0.00074 0.00006 0.00114 0.00026 0.00140 0.00066 D6 3.14014 0.00007 0.00181 0.00009 0.00189 -3.14115 D7 -3.14154 0.00004 0.00051 0.00049 0.00101 -3.14054 D8 -0.00067 0.00006 0.00118 0.00032 0.00150 0.00083 D9 -0.00508 0.00009 0.00493 -0.00048 0.00445 -0.00063 D10 -3.14025 0.00005 -0.00327 -0.00011 -0.00338 3.13956 D11 3.13952 -0.00001 0.00093 0.00005 0.00098 3.14050 D12 0.00435 -0.00005 -0.00728 0.00043 -0.00685 -0.00250 D13 0.00013 0.00000 0.00027 0.00018 0.00045 0.00058 D14 -3.13240 -0.00018 -0.01034 -0.00010 -0.01044 3.14035 D15 3.13511 0.00005 0.00871 -0.00020 0.00851 -3.13957 D16 0.00258 -0.00013 -0.00190 -0.00048 -0.00239 0.00020 D17 3.12301 0.00001 0.01603 0.00235 0.01838 3.14140 D18 -0.04459 0.00115 0.03412 0.01713 0.05125 0.00667 D19 -0.01178 -0.00003 0.00735 0.00275 0.01010 -0.00168 D20 3.10381 0.00111 0.02544 0.01753 0.04297 -3.13641 D21 0.00449 -0.00007 -0.00476 0.00033 -0.00443 0.00006 D22 -3.13896 -0.00007 -0.00202 -0.00025 -0.00227 -3.14123 D23 3.13727 0.00011 0.00556 0.00060 0.00616 -3.13975 D24 -0.00618 0.00010 0.00830 0.00002 0.00832 0.00214 D25 -0.06651 0.00143 0.07304 -0.00740 0.06564 -0.00087 D26 3.09497 0.00068 0.04744 -0.00257 0.04488 3.13984 D27 3.08441 0.00125 0.06213 -0.00770 0.05443 3.13884 D28 -0.03730 0.00049 0.03653 -0.00286 0.03367 -0.00363 D29 -0.00436 0.00004 0.00423 -0.00056 0.00367 -0.00069 D30 3.13798 0.00002 0.00354 -0.00038 0.00316 3.14114 D31 3.13918 0.00005 0.00135 0.00005 0.00140 3.14058 D32 -0.00166 0.00003 0.00065 0.00023 0.00088 -0.00078 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.088528 0.001800 NO RMS Displacement 0.016185 0.001200 NO Predicted change in Energy=-1.725016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100730 0.330007 0.076333 2 6 0 -3.757213 0.289686 -0.010024 3 6 0 -2.943031 1.510227 -0.143934 4 6 0 -3.667385 2.808800 -0.181882 5 6 0 -5.136550 2.762578 -0.081523 6 6 0 -5.810697 1.602890 0.039925 7 1 0 -5.699609 -0.573892 0.174876 8 1 0 -3.213286 -0.654586 0.015367 9 1 0 -5.654015 3.721483 -0.111057 10 1 0 -6.896469 1.572096 0.114295 11 6 0 -3.036751 3.989603 -0.299699 12 1 0 -1.964339 4.092374 -0.374921 13 1 0 -3.551305 4.938263 -0.329950 14 6 0 -1.604460 1.422214 -0.224461 15 1 0 -0.950992 2.275925 -0.323722 16 1 0 -1.068178 0.485083 -0.202640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.469231 1.473276 0.000000 4 C 2.874990 2.526567 1.487421 0.000000 5 C 2.437951 2.832469 2.526619 1.473314 0.000000 6 C 1.457947 2.437991 2.875048 2.469252 1.346886 7 H 1.088761 2.133743 3.470435 3.962300 3.393348 8 H 2.129691 1.090023 2.187425 3.498594 3.922416 9 H 3.441417 3.922410 3.498596 2.187397 1.090019 10 H 2.183782 3.393370 3.962346 3.470468 2.133755 11 C 4.218299 3.780524 2.486031 1.343828 2.441792 12 H 4.918941 4.219950 2.771042 2.141306 3.452153 13 H 4.878709 4.664120 3.486550 2.137758 2.703391 14 C 3.675227 2.441915 1.343876 2.485980 3.780565 15 H 4.600756 3.452307 2.141690 2.771798 4.220709 16 H 4.045163 2.702996 2.137625 3.486541 4.664044 6 7 8 9 10 6 C 0.000000 7 H 2.183788 0.000000 8 H 3.441417 2.492741 0.000000 9 H 2.129738 4.305123 5.012297 0.000000 10 H 1.088751 2.457928 4.305083 2.492858 0.000000 11 C 3.675122 5.304858 4.658210 2.637716 4.573091 12 H 4.600446 6.002379 4.924004 3.717646 5.560310 13 H 4.045538 5.937500 5.613685 2.439233 4.766399 14 C 4.218410 4.573200 2.637979 4.658154 5.304959 15 H 4.919548 5.560523 3.717640 4.924763 6.002994 16 H 4.878506 4.765931 2.438823 5.613606 5.937257 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079647 1.798892 0.000000 14 C 2.940851 2.698501 4.020440 0.000000 15 H 2.699566 2.080620 3.721520 1.079674 0.000000 16 H 4.020741 3.720932 5.100288 1.079948 1.798752 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 1.848916 -0.729099 -0.000251 2 6 0 0.690509 -1.416277 0.000338 3 6 0 -0.620271 -0.743670 0.000553 4 6 0 -0.620148 0.743751 0.000926 5 6 0 0.690759 1.416192 0.000284 6 6 0 1.849059 0.728848 -0.000675 7 1 0 2.816034 -1.229185 -0.000053 8 1 0 0.675238 -2.506193 0.001134 9 1 0 0.675543 2.506104 0.000924 10 1 0 2.816263 1.228743 -0.001569 11 6 0 -1.750426 1.470624 -0.000260 12 1 0 -2.740845 1.040099 -0.002345 13 1 0 -1.763291 2.550193 0.001574 14 6 0 -1.750809 -1.470227 -0.001221 15 1 0 -2.741288 -1.040521 -0.001001 16 1 0 -1.763190 -2.550095 0.003163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179291 2.3554355 1.3599733 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 186.6591853591 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 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) = 0.872934164014E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.000172768 -0.000155843 -0.000006319 2 6 -0.000150772 -0.000036085 -0.000091706 3 6 0.000519290 0.000129889 0.000166868 4 6 0.000257803 0.000358198 0.000159784 5 6 -0.000091967 -0.000117886 -0.000104538 6 6 -0.000036339 0.000225397 -0.000022342 7 1 -0.000007956 0.000043987 0.000017853 8 1 0.000025595 0.000017437 0.000019384 9 1 0.000020145 0.000010912 0.000025704 10 1 0.000028110 -0.000028760 0.000001482 11 6 -0.000127339 -0.000071243 -0.000085534 12 1 -0.000009972 -0.000167077 -0.000019907 13 1 -0.000084665 -0.000125186 0.000073902 14 6 -0.000207401 -0.000401014 -0.000472149 15 1 -0.000127321 0.000200110 0.000109678 16 1 -0.000179979 0.000117165 0.000227840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519290 RMS 0.000170297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499117 RMS 0.000104942 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 4 5 7 6 9 8 10 11 12 13 14 DE= -1.61D-04 DEPred=-1.73D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 3.0000D-01 3.7934D-01 Trust test= 9.31D-01 RLast= 1.26D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01473 0.01632 0.01797 0.01817 0.02113 Eigenvalues --- 0.02151 0.02155 0.02156 0.02158 0.02238 Eigenvalues --- 0.02368 0.04204 0.04361 0.09356 0.14574 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16145 0.21998 0.22225 0.24445 0.24965 Eigenvalues --- 0.24983 0.28609 0.32544 0.33683 0.33715 Eigenvalues --- 0.33726 0.34151 0.35524 0.37226 0.37231 Eigenvalues --- 0.37730 0.42351 0.44018 0.46258 0.46462 Eigenvalues --- 0.46547 0.74546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.77180998D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63852 0.07595 0.24945 0.03608 Iteration 1 RMS(Cart)= 0.00127415 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54526 -0.00011 -0.00026 -0.00001 -0.00027 2.54499 R2 2.75512 0.00012 0.00029 0.00024 0.00053 2.75565 R3 2.05746 -0.00003 -0.00011 -0.00005 -0.00016 2.05730 R4 2.78409 0.00002 0.00013 0.00016 0.00029 2.78438 R5 2.05985 0.00000 0.00000 0.00002 0.00002 2.05986 R6 2.81082 -0.00002 0.00016 -0.00003 0.00013 2.81095 R7 2.53956 -0.00050 -0.00059 -0.00001 -0.00061 2.53895 R8 2.78416 0.00002 0.00009 0.00012 0.00021 2.78437 R9 2.53947 -0.00042 -0.00050 0.00005 -0.00045 2.53902 R10 2.54525 -0.00010 -0.00025 0.00000 -0.00025 2.54500 R11 2.05984 0.00000 -0.00001 0.00003 0.00001 2.05985 R12 2.05744 -0.00003 -0.00011 -0.00003 -0.00014 2.05730 R13 2.04081 -0.00002 -0.00010 0.00006 -0.00003 2.04077 R14 2.04024 -0.00007 -0.00014 -0.00012 -0.00026 2.03998 R15 2.04029 0.00007 0.00013 0.00043 0.00057 2.04085 R16 2.04081 -0.00019 -0.00034 -0.00055 -0.00089 2.03992 A1 2.10631 -0.00001 0.00000 -0.00006 -0.00006 2.10624 A2 2.12896 0.00003 0.00026 0.00027 0.00053 2.12948 A3 2.04792 -0.00003 -0.00026 -0.00020 -0.00046 2.04746 A4 2.13208 0.00000 0.00004 0.00005 0.00009 2.13218 A5 2.12022 0.00003 0.00032 0.00010 0.00041 2.12063 A6 2.03089 -0.00003 -0.00036 -0.00015 -0.00051 2.03038 A7 2.04481 0.00001 -0.00006 0.00001 -0.00005 2.04476 A8 2.09629 -0.00003 -0.00004 -0.00008 -0.00012 2.09617 A9 2.14208 0.00002 0.00010 0.00007 0.00018 2.14226 A10 2.04484 0.00000 -0.00002 -0.00003 -0.00005 2.04479 A11 2.14222 0.00001 -0.00001 0.00001 0.00001 2.14223 A12 2.09613 0.00000 0.00002 0.00002 0.00004 2.09617 A13 2.13207 0.00000 0.00002 0.00007 0.00008 2.13216 A14 2.03080 -0.00002 -0.00031 -0.00009 -0.00040 2.03040 A15 2.12031 0.00002 0.00029 0.00003 0.00031 2.12063 A16 2.10626 0.00000 0.00002 -0.00003 -0.00001 2.10625 A17 2.04793 -0.00003 -0.00026 -0.00021 -0.00047 2.04746 A18 2.12900 0.00003 0.00024 0.00024 0.00047 2.12948 A19 2.16004 -0.00013 -0.00057 -0.00070 -0.00125 2.15879 A20 2.15421 -0.00008 -0.00031 -0.00043 -0.00073 2.15349 A21 1.96893 0.00021 0.00083 0.00113 0.00198 1.97091 A22 2.16106 -0.00022 -0.00137 -0.00113 -0.00247 2.15859 A23 2.15345 -0.00001 0.00049 -0.00017 0.00035 2.15380 A24 1.96866 0.00023 0.00082 0.00129 0.00214 1.97080 D1 0.00002 0.00001 0.00060 -0.00013 0.00047 0.00049 D2 -3.14108 0.00000 0.00036 -0.00039 -0.00004 -3.14112 D3 3.14121 0.00002 0.00056 0.00013 0.00069 -3.14129 D4 0.00010 0.00000 0.00032 -0.00013 0.00018 0.00028 D5 0.00066 -0.00001 -0.00017 -0.00026 -0.00043 0.00024 D6 -3.14115 0.00000 -0.00018 -0.00015 -0.00033 -3.14149 D7 -3.14054 -0.00001 -0.00013 -0.00051 -0.00064 -3.14117 D8 0.00083 -0.00001 -0.00015 -0.00039 -0.00054 0.00029 D9 -0.00063 0.00000 -0.00044 0.00023 -0.00021 -0.00084 D10 3.13956 0.00001 0.00046 0.00056 0.00102 3.14058 D11 3.14050 0.00001 -0.00021 0.00048 0.00027 3.14077 D12 -0.00250 0.00002 0.00069 0.00081 0.00150 -0.00100 D13 0.00058 -0.00001 -0.00012 0.00003 -0.00009 0.00050 D14 3.14035 0.00002 0.00121 0.00033 0.00154 -3.14129 D15 -3.13957 -0.00002 -0.00105 -0.00031 -0.00135 -3.14092 D16 0.00020 0.00001 0.00029 -0.00001 0.00028 0.00048 D17 3.14140 0.00009 0.00046 0.00006 0.00052 -3.14127 D18 0.00667 -0.00020 -0.00742 0.00101 -0.00641 0.00026 D19 -0.00168 0.00010 0.00141 0.00041 0.00182 0.00014 D20 -3.13641 -0.00018 -0.00647 0.00136 -0.00511 -3.14152 D21 0.00006 0.00002 0.00055 -0.00042 0.00013 0.00019 D22 -3.14123 0.00000 0.00037 -0.00053 -0.00016 -3.14139 D23 -3.13975 -0.00002 -0.00075 -0.00071 -0.00146 -3.14121 D24 0.00214 -0.00004 -0.00093 -0.00082 -0.00175 0.00039 D25 -0.00087 0.00001 0.00098 0.00003 0.00100 0.00014 D26 3.13984 0.00003 0.00232 -0.00062 0.00170 3.14154 D27 3.13884 0.00005 0.00235 0.00034 0.00268 3.14153 D28 -0.00363 0.00007 0.00369 -0.00031 0.00338 -0.00025 D29 -0.00069 -0.00001 -0.00042 0.00054 0.00012 -0.00057 D30 3.14114 -0.00001 -0.00040 0.00042 0.00002 3.14116 D31 3.14058 0.00001 -0.00023 0.00065 0.00042 3.14100 D32 -0.00078 0.00000 -0.00021 0.00053 0.00032 -0.00045 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.005763 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-2.886513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100568 0.329938 0.075964 2 6 0 -3.757201 0.289607 -0.010499 3 6 0 -2.942771 1.510238 -0.143775 4 6 0 -3.667066 2.808937 -0.181206 5 6 0 -5.136361 2.762685 -0.081131 6 6 0 -5.810570 1.603125 0.039742 7 1 0 -5.699871 -0.573563 0.174659 8 1 0 -3.212892 -0.654459 0.014734 9 1 0 -5.653418 3.721833 -0.110155 10 1 0 -6.896269 1.571886 0.113901 11 6 0 -3.036575 3.989433 -0.300128 12 1 0 -1.964191 4.090673 -0.377528 13 1 0 -3.551598 4.937742 -0.328420 14 6 0 -1.604623 1.421863 -0.225584 15 1 0 -0.952849 2.277343 -0.324001 16 1 0 -1.068185 0.485469 -0.199590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473430 0.000000 4 C 2.875153 2.526714 1.487489 0.000000 5 C 2.438077 2.832522 2.526734 1.473426 0.000000 6 C 1.458225 2.438068 2.875165 2.469294 1.346754 7 H 1.088677 2.133850 3.470623 3.962353 3.393157 8 H 2.129813 1.090032 2.187236 3.498539 3.922473 9 H 3.441691 3.922467 3.498555 2.187241 1.090026 10 H 2.183671 3.393149 3.962365 3.470610 2.133849 11 C 4.218224 3.780462 2.485891 1.343589 2.441715 12 H 4.917890 4.218731 2.769640 2.140367 3.451676 13 H 4.877980 4.663529 3.486050 2.137011 2.702499 14 C 3.674896 2.441691 1.343556 2.485883 3.780455 15 H 4.599558 3.451632 2.140262 2.769468 4.218568 16 H 4.044779 2.702762 2.137134 3.486119 4.663669 6 7 8 9 10 6 C 0.000000 7 H 2.183672 0.000000 8 H 3.441691 2.493428 0.000000 9 H 2.129810 4.305078 5.012354 0.000000 10 H 1.088677 2.457236 4.305079 2.493421 0.000000 11 C 3.674918 5.304667 4.657892 2.637341 4.573094 12 H 4.599635 6.001276 4.922337 3.717247 5.559782 13 H 4.044523 5.936551 5.612948 2.437975 4.765653 14 C 4.218204 4.573070 2.637308 4.657889 5.304646 15 H 4.917757 5.559725 3.717257 4.922157 6.001139 16 H 4.878181 4.765935 2.438266 5.613058 5.936762 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799944 0.000000 14 C 2.940826 2.697207 4.020285 0.000000 15 H 2.696986 2.076980 3.719037 1.079973 0.000000 16 H 4.020252 3.719138 5.099674 1.079479 1.799887 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 1.848884 -0.729119 -0.000027 2 6 0 0.690621 -1.416262 0.000518 3 6 0 -0.620380 -0.743751 0.000119 4 6 0 -0.620366 0.743738 0.000192 5 6 0 0.690625 1.416261 0.000008 6 6 0 1.848885 0.729106 -0.000431 7 1 0 2.816205 -1.228626 -0.000009 8 1 0 0.674935 -2.506180 0.001264 9 1 0 0.674951 2.506174 0.000264 10 1 0 2.816207 1.228610 -0.000969 11 6 0 -1.750489 1.470410 0.000193 12 1 0 -2.740327 1.038589 0.000264 13 1 0 -1.762633 2.549850 0.000293 14 6 0 -1.750469 -1.470416 -0.000492 15 1 0 -2.740265 -1.038390 -0.001099 16 1 0 -1.762940 -2.549823 -0.000488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180363 2.3557496 1.3600968 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 186.6666562833 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000033 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) = 0.872905229404E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.000000730 0.000022961 -0.000003336 2 6 0.000003816 0.000012690 -0.000005305 3 6 -0.000046273 -0.000001143 0.000003154 4 6 0.000015400 -0.000012411 0.000009362 5 6 0.000015411 -0.000011540 -0.000002037 6 6 0.000019496 -0.000009129 -0.000001326 7 1 0.000002789 -0.000006577 -0.000000844 8 1 -0.000011740 -0.000004554 0.000009273 9 1 -0.000010595 -0.000004687 0.000011114 10 1 -0.000004850 0.000005422 -0.000006376 11 6 -0.000020233 0.000017146 -0.000017365 12 1 0.000014769 -0.000011213 0.000002471 13 1 -0.000008153 -0.000006880 0.000006383 14 6 0.000056300 0.000022325 -0.000004911 15 1 -0.000002164 0.000005982 -0.000005082 16 1 -0.000024702 -0.000018392 0.000004827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056300 RMS 0.000015208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038394 RMS 0.000010049 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 4 5 7 6 9 8 10 11 12 13 14 15 DE= -2.89D-06 DEPred=-2.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 5.0454D-01 3.4083D-02 Trust test= 1.00D+00 RLast= 1.14D-02 DXMaxT set to 3.00D-01 ITU= 1 1 -1 1 0 0 -1 0 -1 0 0 0 1 1 0 Eigenvalues --- 0.01473 0.01643 0.01790 0.01817 0.02078 Eigenvalues --- 0.02151 0.02155 0.02156 0.02157 0.02238 Eigenvalues --- 0.02394 0.04193 0.04380 0.09530 0.14326 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16126 0.21998 0.22186 0.24442 0.24915 Eigenvalues --- 0.24984 0.28797 0.32619 0.33687 0.33715 Eigenvalues --- 0.33726 0.34157 0.35504 0.37217 0.37233 Eigenvalues --- 0.37745 0.42353 0.44073 0.46314 0.46462 Eigenvalues --- 0.46579 0.74736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.78430018D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02794 -0.01930 -0.00149 -0.00540 -0.00175 Iteration 1 RMS(Cart)= 0.00017633 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00002 0.00000 -0.00002 -0.00003 2.54496 R2 2.75565 -0.00003 0.00001 -0.00008 -0.00007 2.75558 R3 2.05730 0.00000 0.00000 0.00002 0.00001 2.05732 R4 2.78438 -0.00001 0.00001 -0.00004 -0.00003 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81095 -0.00001 0.00000 -0.00006 -0.00006 2.81089 R7 2.53895 0.00003 0.00000 0.00009 0.00010 2.53905 R8 2.78437 -0.00001 0.00001 -0.00004 -0.00003 2.78434 R9 2.53902 -0.00001 0.00001 -0.00004 -0.00003 2.53898 R10 2.54500 -0.00002 0.00000 -0.00003 -0.00003 2.54497 R11 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R12 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R13 2.04077 0.00001 0.00000 0.00003 0.00003 2.04081 R14 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R15 2.04085 0.00000 0.00001 0.00000 0.00001 2.04087 R16 2.03992 0.00000 -0.00002 0.00001 0.00000 2.03992 A1 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A2 2.12948 -0.00001 0.00001 -0.00005 -0.00004 2.12944 A3 2.04746 0.00001 -0.00001 0.00005 0.00005 2.04751 A4 2.13218 0.00000 0.00000 0.00001 0.00001 2.13219 A5 2.12063 -0.00002 0.00000 -0.00011 -0.00010 2.12053 A6 2.03038 0.00001 -0.00001 0.00010 0.00009 2.03047 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A9 2.14226 0.00001 0.00000 0.00004 0.00005 2.14230 A10 2.04479 -0.00001 0.00000 -0.00002 -0.00002 2.04477 A11 2.14223 0.00002 0.00000 0.00006 0.00006 2.14229 A12 2.09617 -0.00001 0.00000 -0.00004 -0.00004 2.09613 A13 2.13216 0.00001 0.00000 0.00002 0.00002 2.13218 A14 2.03040 0.00001 0.00000 0.00008 0.00008 2.03048 A15 2.12063 -0.00002 0.00000 -0.00011 -0.00010 2.12053 A16 2.10625 0.00000 0.00000 -0.00001 -0.00001 2.10624 A17 2.04746 0.00001 -0.00001 0.00006 0.00005 2.04751 A18 2.12948 -0.00001 0.00001 -0.00005 -0.00004 2.12944 A19 2.15879 -0.00001 -0.00003 -0.00006 -0.00009 2.15870 A20 2.15349 -0.00001 -0.00002 -0.00004 -0.00006 2.15343 A21 1.97091 0.00002 0.00004 0.00010 0.00014 1.97106 A22 2.15859 0.00001 -0.00004 0.00011 0.00007 2.15866 A23 2.15380 -0.00004 0.00000 -0.00027 -0.00027 2.15353 A24 1.97080 0.00002 0.00005 0.00015 0.00020 1.97100 D1 0.00049 0.00000 0.00001 -0.00019 -0.00018 0.00031 D2 -3.14112 0.00000 0.00000 -0.00016 -0.00017 -3.14129 D3 -3.14129 0.00000 0.00002 -0.00016 -0.00014 -3.14143 D4 0.00028 0.00000 0.00000 -0.00013 -0.00013 0.00015 D5 0.00024 0.00000 -0.00001 -0.00005 -0.00006 0.00018 D6 -3.14149 0.00000 -0.00001 -0.00004 -0.00004 -3.14153 D7 -3.14117 0.00000 -0.00001 -0.00008 -0.00009 -3.14127 D8 0.00029 0.00000 -0.00001 -0.00007 -0.00008 0.00021 D9 -0.00084 0.00000 -0.00001 0.00023 0.00022 -0.00062 D10 3.14058 0.00000 0.00003 0.00022 0.00025 3.14082 D11 3.14077 0.00000 0.00001 0.00020 0.00021 3.14098 D12 -0.00100 0.00000 0.00004 0.00019 0.00023 -0.00077 D13 0.00050 0.00000 0.00000 -0.00004 -0.00005 0.00045 D14 -3.14129 0.00000 0.00004 0.00003 0.00007 -3.14122 D15 -3.14092 0.00000 -0.00003 -0.00003 -0.00007 -3.14098 D16 0.00048 0.00000 0.00000 0.00005 0.00005 0.00053 D17 -3.14127 0.00000 0.00002 -0.00020 -0.00018 -3.14145 D18 0.00026 0.00000 -0.00003 -0.00016 -0.00019 0.00006 D19 0.00014 0.00000 0.00006 -0.00021 -0.00015 -0.00002 D20 -3.14152 0.00000 0.00000 -0.00018 -0.00017 3.14149 D21 0.00019 0.00000 0.00000 -0.00019 -0.00018 0.00000 D22 -3.14139 0.00000 -0.00001 -0.00017 -0.00017 -3.14156 D23 -3.14121 -0.00001 -0.00003 -0.00026 -0.00030 -3.14151 D24 0.00039 -0.00001 -0.00004 -0.00024 -0.00029 0.00011 D25 0.00014 0.00000 -0.00004 -0.00003 -0.00006 0.00007 D26 3.14154 0.00000 0.00001 0.00013 0.00013 -3.14151 D27 3.14153 0.00000 0.00000 0.00006 0.00006 3.14158 D28 -0.00025 0.00001 0.00005 0.00021 0.00025 0.00000 D29 -0.00057 0.00001 0.00000 0.00024 0.00024 -0.00033 D30 3.14116 0.00000 0.00000 0.00023 0.00023 3.14138 D31 3.14100 0.00000 0.00001 0.00022 0.00023 3.14123 D32 -0.00045 0.00000 0.00001 0.00021 0.00022 -0.00024 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.714392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -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) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6787 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0103 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.311 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1646 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5032 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3322 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1016 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7423 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1578 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7405 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1016 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1636 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3334 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.5031 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6791 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3108 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.01 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.6894 -DE/DX = 0.0 ! ! A20 A(4,11,13) 123.3856 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9249 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.678 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.4037 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9183 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0282 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9827 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0162 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0136 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9939 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.976 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0166 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0483 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.9417 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9528 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0572 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0284 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9829 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.9614 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.0274 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -179.9815 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 0.0146 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 0.0079 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 180.0041 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0107 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.9883 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9783 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.0226 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.0078 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -180.003 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 179.9962 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -0.0146 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0328 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.975 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9662 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.100568 0.329938 0.075964 2 6 0 -3.757201 0.289607 -0.010499 3 6 0 -2.942771 1.510238 -0.143775 4 6 0 -3.667066 2.808937 -0.181206 5 6 0 -5.136361 2.762685 -0.081131 6 6 0 -5.810570 1.603125 0.039742 7 1 0 -5.699871 -0.573563 0.174659 8 1 0 -3.212892 -0.654459 0.014734 9 1 0 -5.653418 3.721833 -0.110155 10 1 0 -6.896269 1.571886 0.113901 11 6 0 -3.036575 3.989433 -0.300128 12 1 0 -1.964191 4.090673 -0.377528 13 1 0 -3.551598 4.937742 -0.328420 14 6 0 -1.604623 1.421863 -0.225584 15 1 0 -0.952849 2.277343 -0.324001 16 1 0 -1.068185 0.485469 -0.199590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473430 0.000000 4 C 2.875153 2.526714 1.487489 0.000000 5 C 2.438077 2.832522 2.526734 1.473426 0.000000 6 C 1.458225 2.438068 2.875165 2.469294 1.346754 7 H 1.088677 2.133850 3.470623 3.962353 3.393157 8 H 2.129813 1.090032 2.187236 3.498539 3.922473 9 H 3.441691 3.922467 3.498555 2.187241 1.090026 10 H 2.183671 3.393149 3.962365 3.470610 2.133849 11 C 4.218224 3.780462 2.485891 1.343589 2.441715 12 H 4.917890 4.218731 2.769640 2.140367 3.451676 13 H 4.877980 4.663529 3.486050 2.137011 2.702499 14 C 3.674896 2.441691 1.343556 2.485883 3.780455 15 H 4.599558 3.451632 2.140262 2.769468 4.218568 16 H 4.044779 2.702762 2.137134 3.486119 4.663669 6 7 8 9 10 6 C 0.000000 7 H 2.183672 0.000000 8 H 3.441691 2.493428 0.000000 9 H 2.129810 4.305078 5.012354 0.000000 10 H 1.088677 2.457236 4.305079 2.493421 0.000000 11 C 3.674918 5.304667 4.657892 2.637341 4.573094 12 H 4.599635 6.001276 4.922337 3.717247 5.559782 13 H 4.044523 5.936551 5.612948 2.437975 4.765653 14 C 4.218204 4.573070 2.637308 4.657889 5.304646 15 H 4.917757 5.559725 3.717257 4.922157 6.001139 16 H 4.878181 4.765935 2.438266 5.613058 5.936762 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799944 0.000000 14 C 2.940826 2.697207 4.020285 0.000000 15 H 2.696986 2.076980 3.719037 1.079973 0.000000 16 H 4.020252 3.719138 5.099674 1.079479 1.799887 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 1.848884 -0.729119 -0.000027 2 6 0 0.690621 -1.416262 0.000518 3 6 0 -0.620380 -0.743751 0.000119 4 6 0 -0.620366 0.743738 0.000192 5 6 0 0.690625 1.416261 0.000008 6 6 0 1.848885 0.729106 -0.000431 7 1 0 2.816205 -1.228626 -0.000009 8 1 0 0.674935 -2.506180 0.001264 9 1 0 0.674951 2.506174 0.000264 10 1 0 2.816207 1.228610 -0.000969 11 6 0 -1.750489 1.470410 0.000193 12 1 0 -2.740327 1.038589 0.000264 13 1 0 -1.762633 2.549850 0.000293 14 6 0 -1.750469 -1.470416 -0.000492 15 1 0 -2.740265 -1.038390 -0.001099 16 1 0 -1.762940 -2.549823 -0.000488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180363 2.3557496 1.3600968 ********************************************************************** 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 -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138133 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.853873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853875 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843599 0.000000 0.000000 0.000000 14 C 0.000000 4.366044 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138148 2 C -0.169417 3 C 0.062133 4 C 0.062127 5 C -0.169429 6 C -0.138133 7 H 0.146127 8 H 0.150741 9 H 0.150741 10 H 0.146125 11 C -0.366036 12 H 0.158203 13 H 0.156401 14 C -0.366044 15 H 0.158200 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007979 2 C -0.018676 3 C 0.062133 4 C 0.062127 5 C -0.018688 6 C 0.007993 11 C -0.051433 14 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0001 Z= 0.0001 Tot= 0.2466 N-N= 1.866666562833D+02 E-N=-3.231303742551D+02 KE=-2.480822094662D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RPM6|ZDO|C8H8|SL8514|06-Mar-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex3 diene pm6||0,1|C,-5.1005679612,0.3299376145,0.075963673|C,-3.7572006939,0.28 96074162,-0.0104989392|C,-2.9427713664,1.5102378118,-0.1437754399|C,-3 .6670655678,2.8089368571,-0.181205802|C,-5.1363611408,2.7626846682,-0. 0811307262|C,-5.8105700515,1.6031248794,0.0397417834|H,-5.6998712386,- 0.573562539,0.1746594918|H,-3.2128923296,-0.6544587417,0.0147339486|H, -5.6534181219,3.7218330685,-0.1101547485|H,-6.896268781,1.571886373,0. 1139012501|C,-3.0365750177,3.9894326576,-0.3001283449|H,-1.9641912351, 4.0906730224,-0.377527731|H,-3.5515981096,4.9377417754,-0.3284200973|C ,-1.6046233904,1.4218626685,-0.2255844672|H,-0.9528488391,2.2773430763 ,-0.3240014026|H,-1.0681846152,0.4854689818,-0.1995903982||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=4.803e-009|RMSF=1.521e-005|D ipole=-0.0845054,-0.0468395,0.0086034|PG=C01 [X(C8H8)]||@ IF THE FACTS DO NOT CONFORM TO THE THEORY, THEY MUST BE DISPOSED OF. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 13:20:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_pm6.chk" ------------- ex3 diene pm6 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.1005679612,0.3299376145,0.075963673 C,0,-3.7572006939,0.2896074162,-0.0104989392 C,0,-2.9427713664,1.5102378118,-0.1437754399 C,0,-3.6670655678,2.8089368571,-0.181205802 C,0,-5.1363611408,2.7626846682,-0.0811307262 C,0,-5.8105700515,1.6031248794,0.0397417834 H,0,-5.6998712386,-0.573562539,0.1746594918 H,0,-3.2128923296,-0.6544587417,0.0147339486 H,0,-5.6534181219,3.7218330685,-0.1101547485 H,0,-6.896268781,1.571886373,0.1139012501 C,0,-3.0365750177,3.9894326576,-0.3001283449 H,0,-1.9641912351,4.0906730224,-0.377527731 H,0,-3.5515981096,4.9377417754,-0.3284200973 C,0,-1.6046233904,1.4218626685,-0.2255844672 H,0,-0.9528488391,2.2773430763,-0.3240014026 H,0,-1.0681846152,0.4854689818,-0.1995903982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 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) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6787 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0103 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.311 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1646 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5032 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3322 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1561 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1016 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.7423 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1578 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7405 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1016 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1636 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3334 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.5031 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6791 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3108 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.01 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.6894 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 123.3856 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9249 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.678 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.4037 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9183 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0282 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9729 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9827 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0162 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0136 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9939 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.976 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0166 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0483 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9417 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9528 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -0.0572 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0284 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9829 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.9614 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.0274 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -179.9815 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 0.0146 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 0.0079 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -179.9959 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0107 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.9883 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9783 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.0226 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 0.0078 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 179.997 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) 179.9962 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) -0.0146 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0328 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.975 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9662 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.026 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 -5.100568 0.329938 0.075964 2 6 0 -3.757201 0.289607 -0.010499 3 6 0 -2.942771 1.510238 -0.143775 4 6 0 -3.667066 2.808937 -0.181206 5 6 0 -5.136361 2.762685 -0.081131 6 6 0 -5.810570 1.603125 0.039742 7 1 0 -5.699871 -0.573563 0.174659 8 1 0 -3.212892 -0.654459 0.014734 9 1 0 -5.653418 3.721833 -0.110155 10 1 0 -6.896269 1.571886 0.113901 11 6 0 -3.036575 3.989433 -0.300128 12 1 0 -1.964191 4.090673 -0.377528 13 1 0 -3.551598 4.937742 -0.328420 14 6 0 -1.604623 1.421863 -0.225584 15 1 0 -0.952849 2.277343 -0.324001 16 1 0 -1.068185 0.485469 -0.199590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469308 1.473430 0.000000 4 C 2.875153 2.526714 1.487489 0.000000 5 C 2.438077 2.832522 2.526734 1.473426 0.000000 6 C 1.458225 2.438068 2.875165 2.469294 1.346754 7 H 1.088677 2.133850 3.470623 3.962353 3.393157 8 H 2.129813 1.090032 2.187236 3.498539 3.922473 9 H 3.441691 3.922467 3.498555 2.187241 1.090026 10 H 2.183671 3.393149 3.962365 3.470610 2.133849 11 C 4.218224 3.780462 2.485891 1.343589 2.441715 12 H 4.917890 4.218731 2.769640 2.140367 3.451676 13 H 4.877980 4.663529 3.486050 2.137011 2.702499 14 C 3.674896 2.441691 1.343556 2.485883 3.780455 15 H 4.599558 3.451632 2.140262 2.769468 4.218568 16 H 4.044779 2.702762 2.137134 3.486119 4.663669 6 7 8 9 10 6 C 0.000000 7 H 2.183672 0.000000 8 H 3.441691 2.493428 0.000000 9 H 2.129810 4.305078 5.012354 0.000000 10 H 1.088677 2.457236 4.305079 2.493421 0.000000 11 C 3.674918 5.304667 4.657892 2.637341 4.573094 12 H 4.599635 6.001276 4.922337 3.717247 5.559782 13 H 4.044523 5.936551 5.612948 2.437975 4.765653 14 C 4.218204 4.573070 2.637308 4.657889 5.304646 15 H 4.917757 5.559725 3.717257 4.922157 6.001139 16 H 4.878181 4.765935 2.438266 5.613058 5.936762 11 12 13 14 15 11 C 0.000000 12 H 1.079929 0.000000 13 H 1.079509 1.799944 0.000000 14 C 2.940826 2.697207 4.020285 0.000000 15 H 2.696986 2.076980 3.719037 1.079973 0.000000 16 H 4.020252 3.719138 5.099674 1.079479 1.799887 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 1.848884 -0.729119 -0.000027 2 6 0 0.690621 -1.416262 0.000518 3 6 0 -0.620380 -0.743751 0.000119 4 6 0 -0.620366 0.743738 0.000192 5 6 0 0.690625 1.416261 0.000008 6 6 0 1.848885 0.729106 -0.000431 7 1 0 2.816205 -1.228626 -0.000009 8 1 0 0.674935 -2.506180 0.001264 9 1 0 0.674951 2.506174 0.000264 10 1 0 2.816207 1.228610 -0.000969 11 6 0 -1.750489 1.470410 0.000193 12 1 0 -2.740327 1.038589 0.000264 13 1 0 -1.762633 2.549850 0.000293 14 6 0 -1.750469 -1.470416 -0.000492 15 1 0 -2.740265 -1.038390 -0.001099 16 1 0 -1.762940 -2.549823 -0.000488 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180363 2.3557496 1.3600968 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 186.6666562833 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_diene_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) = 0.872905229410E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-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 74.08 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 -- -1.08632 -1.00942 -0.98689 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76412 -0.71658 -0.62563 -0.60219 -0.58934 Alpha occ. eigenvalues -- -0.52463 -0.52046 -0.50332 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14374 Alpha virt. eigenvalues -- 0.14643 0.15760 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22716 0.23028 0.23122 0.24285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169417 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937873 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138132 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.853873 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849259 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853875 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843599 0.000000 0.000000 0.000000 14 C 0.000000 4.366044 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138148 2 C -0.169417 3 C 0.062133 4 C 0.062127 5 C -0.169429 6 C -0.138132 7 H 0.146127 8 H 0.150741 9 H 0.150741 10 H 0.146125 11 C -0.366036 12 H 0.158203 13 H 0.156401 14 C -0.366044 15 H 0.158200 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007979 2 C -0.018676 3 C 0.062133 4 C 0.062127 5 C -0.018689 6 C 0.007993 11 C -0.051433 14 C -0.051434 APT charges: 1 1 C -0.153156 2 C -0.193713 3 C 0.072293 4 C 0.072278 5 C -0.193741 6 C -0.153108 7 H 0.178365 8 H 0.172887 9 H 0.172887 10 H 0.178362 11 C -0.463380 12 H 0.165555 13 H 0.221130 14 C -0.463393 15 H 0.165526 16 H 0.221162 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025209 2 C -0.020827 3 C 0.072293 4 C 0.072278 5 C -0.020854 6 C 0.025254 11 C -0.076696 14 C -0.076705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2466 Y= 0.0001 Z= 0.0001 Tot= 0.2466 N-N= 1.866666562833D+02 E-N=-3.231303742556D+02 KE=-2.480822094639D+01 Exact polarizability: 107.319 -0.001 101.891 -0.002 0.005 13.023 Approx polarizability: 84.769 -0.001 65.476 -0.003 0.002 8.422 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 --- -0.2906 -0.1836 -0.0032 1.3535 2.1561 2.9059 Low frequencies --- 5.6137 194.4584 337.1338 Diagonal vibrational polarizability: 2.6910358 2.6605215 10.8005624 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 -- 5.5271 194.4584 337.1338 Red. masses -- 3.1293 3.1733 2.5152 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8179 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2690 410.9368 419.8198 Red. masses -- 2.0937 2.2749 2.9201 Frc consts -- 0.1841 0.2263 0.3032 IR Inten -- 0.0000 9.3188 2.1009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5174 553.9447 576.3611 Red. masses -- 4.7298 6.8547 1.0733 Frc consts -- 0.6248 1.2393 0.2101 IR Inten -- 0.4046 0.8628 12.3158 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 13 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 16 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9045 707.7394 805.4694 Red. masses -- 1.1189 2.6661 1.2630 Frc consts -- 0.2333 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6008 836.6204 895.7850 Red. masses -- 5.9969 3.4504 1.5249 Frc consts -- 2.3619 1.4229 0.7209 IR Inten -- 1.9302 0.7506 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 13 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 14 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 15 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4241 954.1375 958.9046 Red. masses -- 1.5684 1.5648 1.4496 Frc consts -- 0.8365 0.8393 0.7853 IR Inten -- 5.9369 2.6800 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 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 0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7531 1029.2064 1036.7949 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9507 0.8691 0.8622 IR Inten -- 0.0000 0.0004 187.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.0799 1163.5810 1194.5315 Red. masses -- 1.8785 1.4191 1.0639 Frc consts -- 1.3370 1.1321 0.8944 IR Inten -- 3.3483 16.1364 3.3872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 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 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0588 1314.9400 1330.0834 Red. masses -- 1.3564 1.2501 1.1719 Frc consts -- 1.2851 1.2735 1.2216 IR Inten -- 0.0113 7.4033 33.2056 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 0.00 -0.06 -0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -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 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6223 1378.0793 1414.8463 Red. masses -- 1.5153 1.7717 6.0132 Frc consts -- 1.6383 1.9823 7.0920 IR Inten -- 2.0701 4.0679 23.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 13 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 14 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7332 1748.5911 1748.7244 Red. masses -- 10.1071 9.6775 9.5176 Frc consts -- 17.5297 17.4338 17.1483 IR Inten -- 0.3036 1.2561 0.9789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 0.01 -0.03 0.00 -0.27 -0.18 0.00 2 6 0.40 0.18 0.00 -0.03 0.01 0.00 0.23 0.13 0.00 3 6 -0.14 -0.08 0.00 0.18 0.19 0.00 0.44 0.30 0.00 4 6 -0.14 0.08 0.00 0.47 -0.35 0.00 -0.12 0.03 0.00 5 6 0.40 -0.18 0.00 0.17 -0.11 0.00 -0.17 0.07 0.00 6 6 -0.31 0.30 0.00 -0.21 0.16 0.00 0.17 -0.08 0.00 7 1 -0.22 -0.05 0.00 -0.05 -0.08 0.00 -0.08 0.17 0.00 8 1 -0.04 0.17 0.00 0.08 0.02 0.00 0.08 0.13 0.00 9 1 -0.04 -0.17 0.00 0.12 -0.11 0.00 0.02 0.06 0.00 10 1 -0.22 0.05 0.00 -0.09 -0.09 0.00 0.00 0.17 0.00 11 6 0.07 -0.06 0.00 -0.40 0.26 0.00 0.11 -0.06 0.00 12 1 0.03 0.01 0.00 -0.23 -0.13 0.00 0.07 0.04 0.00 13 1 0.01 -0.06 0.00 -0.01 0.25 0.00 -0.04 -0.07 0.00 14 6 0.07 0.06 0.00 -0.15 -0.11 0.00 -0.39 -0.24 0.00 15 1 0.03 -0.01 0.00 -0.08 0.04 0.00 -0.23 0.13 0.00 16 1 0.01 0.06 0.00 -0.04 -0.09 0.00 0.02 -0.24 0.00 34 35 36 A A A Frequencies -- 1766.0261 2726.9287 2727.0176 Red. masses -- 9.7945 1.0955 1.0942 Frc consts -- 17.9981 4.7998 4.7944 IR Inten -- 0.0355 42.5006 38.0066 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 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.00 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 -0.20 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 8 1 0.10 -0.15 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 9 1 -0.10 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 10 1 -0.04 -0.20 0.00 0.01 0.00 0.00 0.03 0.02 0.00 11 6 0.19 -0.12 0.00 -0.03 -0.04 0.00 -0.04 -0.06 0.00 12 1 0.10 0.04 0.00 0.35 0.12 0.00 0.60 0.22 0.00 13 1 -0.02 -0.12 0.00 -0.03 0.33 0.00 -0.05 0.57 0.00 14 6 -0.19 -0.12 0.00 -0.04 0.06 0.00 0.03 -0.04 0.00 15 1 -0.10 0.05 0.00 0.60 -0.21 0.00 -0.35 0.13 0.00 16 1 0.02 -0.12 0.00 -0.05 -0.57 0.00 0.03 0.33 0.00 37 38 39 A A A Frequencies -- 2744.9938 2748.6061 2755.6255 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.7074 39.0653 98.1784 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 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 10 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4492 2781.9692 2788.7265 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8079 4.8321 IR Inten -- 190.4583 238.6961 115.3924 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 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 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 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82064 766.100601326.92114 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325776.2 (Joules/Mol) 77.86237 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.95 279.78 485.06 555.75 591.25 (Kelvin) 604.03 681.29 797.00 829.25 855.93 1018.28 1158.89 1176.34 1203.71 1288.83 1368.89 1372.79 1379.65 1415.40 1480.80 1491.71 1581.33 1674.13 1718.66 1824.45 1891.90 1913.69 1949.00 1982.75 2035.65 2468.55 2515.83 2516.02 2540.91 3923.44 3923.57 3949.43 3954.63 3964.73 3977.42 4002.63 4012.35 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132160 Thermal correction to Gibbs Free Energy= 0.090709 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.178000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.506 87.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 19.569 Vibration 1 0.593 1.987 9.189 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.189111D-41 -41.723283 -96.071410 Total V=0 0.223957D+16 15.350164 35.345058 Vib (Bot) 0.167686D-54 -54.775504 -126.125260 Vib (Bot) 1 0.374916D+02 1.573934 3.624117 Vib (Bot) 2 0.102753D+01 0.011796 0.027161 Vib (Bot) 3 0.551770D+00 -0.258242 -0.594624 Vib (Bot) 4 0.466020D+00 -0.331596 -0.763527 Vib (Bot) 5 0.430232D+00 -0.366297 -0.843431 Vib (Bot) 6 0.418307D+00 -0.378505 -0.871539 Vib (Bot) 7 0.355158D+00 -0.449578 -1.035192 Vib (Bot) 8 0.282226D+00 -0.549403 -1.265046 Vib (Bot) 9 0.265350D+00 -0.576182 -1.326707 Vib (Bot) 10 0.252312D+00 -0.598061 -1.377087 Vib (V=0) 0.198583D+03 2.297943 5.291209 Vib (V=0) 1 0.379950D+02 1.579726 3.637453 Vib (V=0) 2 0.164273D+01 0.215565 0.496358 Vib (V=0) 3 0.124461D+01 0.095035 0.218826 Vib (V=0) 4 0.118350D+01 0.073169 0.168478 Vib (V=0) 5 0.115962D+01 0.064316 0.148093 Vib (V=0) 6 0.115191D+01 0.061417 0.141418 Vib (V=0) 7 0.111330D+01 0.046612 0.107329 Vib (V=0) 8 0.107415D+01 0.031066 0.071532 Vib (V=0) 9 0.106605D+01 0.027777 0.063958 Vib (V=0) 10 0.106005D+01 0.025328 0.058321 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431824 12.507237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000730 0.000022961 -0.000003337 2 6 0.000003816 0.000012690 -0.000005305 3 6 -0.000046273 -0.000001143 0.000003153 4 6 0.000015400 -0.000012410 0.000009362 5 6 0.000015411 -0.000011540 -0.000002037 6 6 0.000019496 -0.000009129 -0.000001327 7 1 0.000002789 -0.000006577 -0.000000843 8 1 -0.000011740 -0.000004554 0.000009274 9 1 -0.000010595 -0.000004687 0.000011114 10 1 -0.000004850 0.000005422 -0.000006376 11 6 -0.000020233 0.000017146 -0.000017365 12 1 0.000014768 -0.000011213 0.000002471 13 1 -0.000008153 -0.000006880 0.000006382 14 6 0.000056299 0.000022325 -0.000004911 15 1 -0.000002164 0.000005982 -0.000005082 16 1 -0.000024702 -0.000018392 0.000004826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056299 RMS 0.000015208 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038393 RMS 0.000010049 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04447 0.08569 0.08590 Eigenvalues --- 0.10409 0.10590 0.10774 0.10934 0.11209 Eigenvalues --- 0.11224 0.14609 0.14737 0.15351 0.16554 Eigenvalues --- 0.18516 0.26235 0.26378 0.26901 0.26946 Eigenvalues --- 0.27529 0.27963 0.28032 0.28087 0.37882 Eigenvalues --- 0.38724 0.39901 0.42605 0.66341 0.71789 Eigenvalues --- 0.75021 0.76606 Angle between quadratic step and forces= 67.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047864 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 -0.00002 0.00000 0.00000 0.00000 2.54499 R2 2.75565 -0.00003 0.00000 -0.00007 -0.00007 2.75557 R3 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R4 2.78438 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81095 -0.00001 0.00000 -0.00006 -0.00006 2.81089 R7 2.53895 0.00003 0.00000 0.00007 0.00007 2.53902 R8 2.78437 -0.00001 0.00000 -0.00002 -0.00002 2.78435 R9 2.53902 -0.00001 0.00000 0.00001 0.00001 2.53902 R10 2.54500 -0.00002 0.00000 -0.00001 -0.00001 2.54499 R11 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R12 2.05730 0.00000 0.00000 0.00002 0.00002 2.05732 R13 2.04077 0.00001 0.00000 0.00005 0.00005 2.04082 R14 2.03998 0.00000 0.00000 -0.00002 -0.00002 2.03996 R15 2.04085 0.00000 0.00000 -0.00003 -0.00003 2.04082 R16 2.03992 0.00000 0.00000 0.00004 0.00004 2.03996 A1 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A2 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A3 2.04746 0.00001 0.00000 0.00007 0.00007 2.04754 A4 2.13218 0.00000 0.00000 0.00002 0.00002 2.13219 A5 2.12063 -0.00002 0.00000 -0.00014 -0.00014 2.12050 A6 2.03038 0.00001 0.00000 0.00012 0.00012 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A9 2.14226 0.00001 0.00000 0.00005 0.00005 2.14230 A10 2.04479 -0.00001 0.00000 -0.00003 -0.00003 2.04476 A11 2.14223 0.00002 0.00000 0.00008 0.00008 2.14230 A12 2.09617 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A13 2.13216 0.00001 0.00000 0.00004 0.00004 2.13219 A14 2.03040 0.00001 0.00000 0.00010 0.00010 2.03050 A15 2.12063 -0.00002 0.00000 -0.00013 -0.00013 2.12050 A16 2.10625 0.00000 0.00000 -0.00002 -0.00002 2.10623 A17 2.04746 0.00001 0.00000 0.00008 0.00008 2.04754 A18 2.12948 -0.00001 0.00000 -0.00006 -0.00006 2.12942 A19 2.15879 -0.00001 0.00000 -0.00012 -0.00012 2.15867 A20 2.15349 -0.00001 0.00000 -0.00006 -0.00006 2.15342 A21 1.97091 0.00002 0.00000 0.00019 0.00019 1.97110 A22 2.15859 0.00001 0.00000 0.00008 0.00008 2.15867 A23 2.15380 -0.00004 0.00000 -0.00038 -0.00038 2.15342 A24 1.97080 0.00002 0.00000 0.00030 0.00030 1.97110 D1 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D2 -3.14112 0.00000 0.00000 -0.00047 -0.00047 3.14159 D3 -3.14129 0.00000 0.00000 -0.00030 -0.00030 -3.14159 D4 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D5 0.00024 0.00000 0.00000 -0.00022 -0.00022 0.00002 D6 -3.14149 0.00000 0.00000 -0.00009 -0.00009 -3.14157 D7 -3.14117 0.00000 0.00000 -0.00040 -0.00040 -3.14157 D8 0.00029 0.00000 0.00000 -0.00027 -0.00027 0.00002 D9 -0.00084 0.00000 0.00000 0.00080 0.00080 -0.00005 D10 3.14058 0.00000 0.00000 0.00096 0.00096 3.14154 D11 3.14077 0.00000 0.00000 0.00078 0.00078 3.14155 D12 -0.00100 0.00000 0.00000 0.00095 0.00095 -0.00005 D13 0.00050 0.00000 0.00000 -0.00043 -0.00043 0.00007 D14 -3.14129 0.00000 0.00000 -0.00023 -0.00023 -3.14152 D15 -3.14092 0.00000 0.00000 -0.00060 -0.00060 -3.14152 D16 0.00048 0.00000 0.00000 -0.00040 -0.00040 0.00008 D17 -3.14127 0.00000 0.00000 -0.00031 -0.00031 -3.14158 D18 0.00026 0.00000 0.00000 -0.00025 -0.00025 0.00001 D19 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D20 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D21 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00005 D22 -3.14139 0.00000 0.00000 -0.00025 -0.00025 3.14155 D23 -3.14121 -0.00001 0.00000 -0.00043 -0.00043 3.14154 D24 0.00039 -0.00001 0.00000 -0.00044 -0.00044 -0.00005 D25 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00000 D26 3.14154 0.00000 0.00000 0.00005 0.00005 -3.14159 D27 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D28 -0.00025 0.00001 0.00000 0.00026 0.00026 0.00001 D29 -0.00057 0.00001 0.00000 0.00058 0.00058 0.00000 D30 3.14116 0.00000 0.00000 0.00044 0.00044 -3.14159 D31 3.14100 0.00000 0.00000 0.00059 0.00059 3.14159 D32 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 Item Value Threshold Converged? 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 13:21:02 2017.