Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6344. 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 22-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\computaional year 3\exercise 1\cyclohaxene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.03406 2.27554 0. H -2.67738 2.77994 -0.87365 H -4.10406 2.27555 0. C -2.52074 0.82361 0. H -2.87741 0.31921 -0.87365 H -2.87741 0.31921 0.87365 C -0.98074 0.82359 0. C -2.52071 3.0015 1.2574 H -3.17754 3.81228 1.49428 H -2.49057 2.31548 2.07799 C -1.10542 3.54789 0.99285 H -1.04568 4.56164 1.32996 H -0.89801 3.50803 -0.0561 C -0.07461 2.69261 1.7528 H 0.44795 3.30585 2.45691 H -0.36301 0.18631 -0.59765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,8) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,14) 2.7178 estimate D2E/DX2 ! ! R9 R(7,16) 1.07 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(8,11) 1.54 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.54 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,14) 109.4749 estimate D2E/DX2 ! ! A14 A(4,7,16) 125.2625 estimate D2E/DX2 ! ! A15 A(14,7,16) 125.2625 estimate D2E/DX2 ! ! A16 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A17 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A18 A(1,8,11) 109.4712 estimate D2E/DX2 ! ! A19 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A20 A(9,8,11) 109.4713 estimate D2E/DX2 ! ! A21 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A22 A(8,11,12) 109.4712 estimate D2E/DX2 ! ! A23 A(8,11,13) 109.4712 estimate D2E/DX2 ! ! A24 A(8,11,14) 109.4712 estimate D2E/DX2 ! ! A25 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A26 A(12,11,14) 109.4713 estimate D2E/DX2 ! ! A27 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A28 A(7,14,11) 80.8224 estimate D2E/DX2 ! ! A29 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A30 L(7,14,15,11,-1) 190.2936 estimate D2E/DX2 ! ! A31 L(7,14,15,11,-2) 184.2523 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 179.9999 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 84.6467 estimate D2E/DX2 ! ! D11 D(2,1,8,10) -155.3533 estimate D2E/DX2 ! ! D12 D(2,1,8,11) -35.3533 estimate D2E/DX2 ! ! D13 D(3,1,8,9) -35.3533 estimate D2E/DX2 ! ! D14 D(3,1,8,10) 84.6467 estimate D2E/DX2 ! ! D15 D(3,1,8,11) -155.3533 estimate D2E/DX2 ! ! D16 D(4,1,8,9) -155.3533 estimate D2E/DX2 ! ! D17 D(4,1,8,10) -35.3533 estimate D2E/DX2 ! ! D18 D(4,1,8,11) 84.6467 estimate D2E/DX2 ! ! D19 D(1,4,7,14) 43.1619 estimate D2E/DX2 ! ! D20 D(1,4,7,16) -136.8381 estimate D2E/DX2 ! ! D21 D(5,4,7,14) 163.1619 estimate D2E/DX2 ! ! D22 D(5,4,7,16) -16.8381 estimate D2E/DX2 ! ! D23 D(6,4,7,14) -76.8381 estimate D2E/DX2 ! ! D24 D(6,4,7,16) 103.1619 estimate D2E/DX2 ! ! D25 D(4,7,14,11) -48.543 estimate D2E/DX2 ! ! D26 D(16,7,14,11) 131.457 estimate D2E/DX2 ! ! D27 D(1,8,11,12) 133.4549 estimate D2E/DX2 ! ! D28 D(1,8,11,13) 13.4549 estimate D2E/DX2 ! ! D29 D(1,8,11,14) -106.5451 estimate D2E/DX2 ! ! D30 D(9,8,11,12) 13.4549 estimate D2E/DX2 ! ! D31 D(9,8,11,13) -106.5451 estimate D2E/DX2 ! ! D32 D(9,8,11,14) 133.455 estimate D2E/DX2 ! ! D33 D(10,8,11,12) -106.5451 estimate D2E/DX2 ! ! D34 D(10,8,11,13) 133.4549 estimate D2E/DX2 ! ! D35 D(10,8,11,14) 13.4549 estimate D2E/DX2 ! ! D36 D(8,11,14,7) 65.4683 estimate D2E/DX2 ! ! D37 D(8,11,14,15) -118.784 estimate D2E/DX2 ! ! D38 D(12,11,14,7) -174.5317 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 1.216 estimate D2E/DX2 ! ! D40 D(13,11,14,7) -54.5317 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 121.216 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034056 2.275542 0.000000 2 1 0 -2.677383 2.779940 -0.873652 3 1 0 -4.104056 2.275555 0.000000 4 6 0 -2.520740 0.823610 0.000000 5 1 0 -2.877414 0.319211 -0.873651 6 1 0 -2.877412 0.319211 0.873652 7 6 0 -0.980740 0.823591 -0.000001 8 6 0 -2.520713 3.001498 1.257405 9 1 0 -3.177541 3.812280 1.494283 10 1 0 -2.490569 2.315477 2.077994 11 6 0 -1.105417 3.547892 0.992847 12 1 0 -1.045679 4.561639 1.329962 13 1 0 -0.898014 3.508033 -0.056102 14 6 0 -0.074606 2.692612 1.752798 15 1 0 0.447951 3.305845 2.456914 16 1 0 -0.363011 0.186307 -0.597647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468845 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732977 3.444314 1.540000 2.148263 8 C 1.540000 2.148263 2.148263 2.514809 3.444314 9 H 2.148263 2.631159 2.335130 3.405351 4.230687 10 H 2.148263 2.993800 2.631159 2.558250 3.584263 11 C 2.514809 2.558250 3.405351 3.226545 4.128942 12 H 3.308880 3.269988 4.043346 4.232903 5.119508 13 H 2.466750 2.089177 3.435237 3.137279 3.841223 14 C 3.464764 3.698690 4.413921 3.542463 4.515196 15 H 4.384327 4.597495 5.274343 4.583781 5.574109 16 H 3.443335 3.487036 4.326378 2.327902 2.532994 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.732977 2.948875 0.000000 9 H 3.560448 3.998884 1.070000 0.000000 10 H 2.363296 2.970416 1.070000 1.747303 0.000000 11 C 3.684908 2.902258 1.540000 2.148263 2.148263 12 H 4.643454 3.968126 2.148263 2.265696 2.773536 13 H 3.866658 2.686302 2.148263 2.773536 2.917668 14 C 3.776460 2.717834 2.514809 3.308880 2.466750 15 H 4.741808 3.773483 3.216274 3.785145 3.123989 16 H 2.916264 1.070000 4.002773 5.044345 4.027272 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 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.253435 2.857928 1.070000 0.000000 16 H 3.792240 4.829621 3.407838 3.448091 4.440666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963988 -1.011385 0.256754 2 1 0 -0.867116 -0.973566 1.321689 3 1 0 -1.534524 -1.873532 -0.019093 4 6 0 -1.680493 0.258462 -0.238939 5 1 0 -2.651988 0.316428 0.205738 6 1 0 -1.777365 0.220644 -1.303873 7 6 0 -0.859349 1.499308 0.158076 8 6 0 0.434238 -1.094813 -0.383249 9 1 0 0.755527 -2.115172 -0.406537 10 1 0 0.393198 -0.710941 -1.381176 11 6 0 1.429114 -0.262178 0.446534 12 1 0 2.321086 -0.830363 0.609172 13 1 0 0.987464 -0.014057 1.389021 14 6 0 1.775861 1.031110 -0.314237 15 1 0 2.825172 1.051913 -0.522599 16 1 0 -1.263745 2.405623 0.558022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0115796 3.0748225 2.1600995 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8488200159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.292591344323 A.U. after 33 cycles NFock= 32 Conv=0.21D-08 -V/T= 1.0141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06809 -0.95818 -0.86263 -0.77078 -0.70822 Alpha occ. eigenvalues -- -0.68931 -0.59382 -0.55334 -0.52363 -0.50915 Alpha occ. eigenvalues -- -0.47496 -0.45769 -0.43637 -0.43161 -0.41062 Alpha occ. eigenvalues -- -0.31557 -0.28455 Alpha virt. eigenvalues -- 0.02527 0.03501 0.14641 0.15698 0.16727 Alpha virt. eigenvalues -- 0.17788 0.18933 0.21460 0.21928 0.22708 Alpha virt. eigenvalues -- 0.23251 0.24098 0.24384 0.24892 0.25205 Alpha virt. eigenvalues -- 0.25652 0.25749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207818 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873225 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880283 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.435333 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871193 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828069 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.924866 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.188605 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884494 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866108 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.467836 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877791 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.825216 0.000000 0.000000 0.000000 14 C 0.000000 3.849184 0.000000 0.000000 15 H 0.000000 0.000000 1.032390 0.000000 16 H 0.000000 0.000000 0.000000 0.987590 Mulliken charges: 1 1 C -0.207818 2 H 0.126775 3 H 0.119717 4 C -0.435333 5 H 0.128807 6 H 0.171931 7 C 0.075134 8 C -0.188605 9 H 0.115506 10 H 0.133892 11 C -0.467836 12 H 0.122209 13 H 0.174784 14 C 0.150816 15 H -0.032390 16 H 0.012410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038675 4 C -0.134595 7 C 0.087544 8 C 0.060793 11 C -0.170843 14 C 0.118426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0091 Y= -1.3494 Z= 0.5182 Tot= 1.7628 N-N= 1.418488200159D+02 E-N=-2.422645432227D+02 KE=-2.075087071756D+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 0.012186314 -0.011897352 0.018221896 2 1 0.001978939 0.009124016 -0.017348632 3 1 -0.018597415 0.000191079 -0.002760909 4 6 0.056985145 0.003337213 -0.018453048 5 1 -0.011781615 -0.011076518 -0.012542003 6 1 -0.003178239 -0.011224738 0.014395032 7 6 -0.033130412 0.015649792 0.009051048 8 6 0.011523091 -0.000274421 -0.018662736 9 1 -0.011110533 0.013227467 0.006497735 10 1 -0.002552492 -0.010599092 0.017371746 11 6 0.021191788 -0.022678389 0.036626518 12 1 -0.000838650 0.019773039 -0.000166948 13 1 0.008489691 0.000048825 -0.017068747 14 6 -0.027580685 0.009985069 -0.018432457 15 1 0.008877782 0.005858921 0.006907613 16 1 -0.012462709 -0.009444910 -0.003636108 ------------------------------------------------------------------- Cartesian Forces: Max 0.056985145 RMS 0.016501568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041736124 RMS 0.008897331 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00301 0.00495 0.00538 0.00986 Eigenvalues --- 0.02992 0.03198 0.03934 0.04487 0.04734 Eigenvalues --- 0.04864 0.05213 0.05759 0.06893 0.07257 Eigenvalues --- 0.07655 0.07655 0.08187 0.08593 0.08691 Eigenvalues --- 0.08919 0.11263 0.11842 0.13704 0.16000 Eigenvalues --- 0.16017 0.21818 0.26724 0.27444 0.27887 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-2.62067961D-02 EMin= 2.35117380D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.05239956 RMS(Int)= 0.00142303 Iteration 2 RMS(Cart)= 0.00116628 RMS(Int)= 0.00075998 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00075997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01913 0.00000 0.04511 0.04511 2.06712 R2 2.02201 0.01860 0.00000 0.04387 0.04387 2.06587 R3 2.91018 0.00512 0.00000 0.01975 0.01949 2.92967 R4 2.91018 0.01271 0.00000 0.04164 0.04123 2.95141 R5 2.02201 0.01939 0.00000 0.04573 0.04573 2.06774 R6 2.02201 0.01810 0.00000 0.04270 0.04270 2.06471 R7 2.91018 -0.04174 0.00000 -0.13408 -0.13389 2.77628 R8 5.13596 0.00882 0.00000 0.12593 0.12637 5.26233 R9 2.02201 0.00046 0.00000 0.00109 0.00109 2.02310 R10 2.02201 0.01828 0.00000 0.04312 0.04312 2.06513 R11 2.02201 0.02005 0.00000 0.04728 0.04728 2.06929 R12 2.91018 0.00704 0.00000 0.03193 0.03169 2.94186 R13 2.02201 0.01863 0.00000 0.04395 0.04395 2.06596 R14 2.02201 0.01838 0.00000 0.04335 0.04335 2.06535 R15 2.91018 -0.02732 0.00000 -0.08293 -0.08297 2.82721 R16 2.02201 0.01224 0.00000 0.02887 0.02887 2.05088 A1 1.91063 -0.00146 0.00000 -0.02479 -0.02484 1.88579 A2 1.91063 -0.00192 0.00000 -0.00895 -0.00985 1.90078 A3 1.91063 0.00074 0.00000 0.00595 0.00591 1.91655 A4 1.91063 0.00012 0.00000 -0.00579 -0.00571 1.90492 A5 1.91063 -0.00036 0.00000 -0.00072 -0.00101 1.90963 A6 1.91063 0.00288 0.00000 0.03431 0.03453 1.94516 A7 1.91063 0.00240 0.00000 0.01742 0.01731 1.92794 A8 1.91063 0.00245 0.00000 0.00889 0.00887 1.91951 A9 1.91063 -0.00592 0.00000 -0.02677 -0.02799 1.88264 A10 1.91063 -0.00276 0.00000 -0.01834 -0.01819 1.89244 A11 1.91063 0.00585 0.00000 0.04781 0.04823 1.95887 A12 1.91063 -0.00203 0.00000 -0.02902 -0.02873 1.88191 A13 1.91070 0.00914 0.00000 0.02591 0.02578 1.93648 A14 2.18624 -0.02033 0.00000 -0.09252 -0.09360 2.09264 A15 2.18624 0.01119 0.00000 0.06661 0.06503 2.25128 A16 1.91063 0.00004 0.00000 -0.00407 -0.00446 1.90617 A17 1.91063 0.00005 0.00000 -0.00443 -0.00417 1.90646 A18 1.91063 0.00167 0.00000 0.04396 0.04334 1.95397 A19 1.91063 -0.00154 0.00000 -0.02420 -0.02441 1.88623 A20 1.91063 0.00066 0.00000 -0.00503 -0.00472 1.90591 A21 1.91063 -0.00087 0.00000 -0.00623 -0.00675 1.90388 A22 1.91063 0.00270 0.00000 0.01590 0.01629 1.92692 A23 1.91063 0.00207 0.00000 0.01376 0.01344 1.92407 A24 1.91063 -0.00435 0.00000 -0.01994 -0.02163 1.88900 A25 1.91063 -0.00284 0.00000 -0.02164 -0.02154 1.88910 A26 1.91063 0.00560 0.00000 0.04639 0.04666 1.95730 A27 1.91063 -0.00318 0.00000 -0.03447 -0.03366 1.87698 A28 1.41062 0.00149 0.00000 0.00308 0.00444 1.41505 A29 1.91063 0.00142 0.00000 0.01827 0.01759 1.92822 A30 3.32125 0.00291 0.00000 0.02134 0.02202 3.34327 A31 3.21581 -0.00126 0.00000 0.02871 0.02856 3.24437 D1 -1.04720 -0.00049 0.00000 -0.00128 -0.00122 -1.04842 D2 3.14159 -0.00008 0.00000 0.00506 0.00490 -3.13670 D3 1.04720 0.00453 0.00000 0.05156 0.05115 1.09834 D4 1.04720 -0.00338 0.00000 -0.04068 -0.04056 1.00664 D5 -1.04720 -0.00297 0.00000 -0.03433 -0.03444 -1.08164 D6 3.14159 0.00164 0.00000 0.01216 0.01181 -3.12979 D7 3.14159 -0.00198 0.00000 -0.02410 -0.02384 3.11776 D8 1.04720 -0.00157 0.00000 -0.01775 -0.01772 1.02948 D9 -1.04720 0.00304 0.00000 0.02874 0.02853 -1.01867 D10 1.47736 -0.00056 0.00000 -0.02132 -0.02153 1.45583 D11 -2.71143 -0.00239 0.00000 -0.05617 -0.05636 -2.76779 D12 -0.61703 -0.00241 0.00000 -0.03959 -0.04013 -0.65716 D13 -0.61703 0.00099 0.00000 0.00584 0.00585 -0.61118 D14 1.47736 -0.00084 0.00000 -0.02901 -0.02898 1.44839 D15 -2.71143 -0.00086 0.00000 -0.01242 -0.01275 -2.72417 D16 -2.71143 -0.00070 0.00000 -0.00763 -0.00812 -2.71955 D17 -0.61703 -0.00253 0.00000 -0.04248 -0.04295 -0.65998 D18 1.47736 -0.00255 0.00000 -0.02590 -0.02672 1.45065 D19 0.75332 -0.00149 0.00000 -0.00392 -0.00408 0.74924 D20 -2.38828 -0.00513 0.00000 -0.07953 -0.07721 -2.46548 D21 2.84771 0.00142 0.00000 0.03031 0.02928 2.87699 D22 -0.29388 -0.00223 0.00000 -0.04530 -0.04384 -0.33773 D23 -1.34108 0.00038 0.00000 0.01936 0.01799 -1.32308 D24 1.80051 -0.00326 0.00000 -0.05625 -0.05513 1.74538 D25 -0.84724 -0.00797 0.00000 -0.04977 -0.05144 -0.89867 D26 2.29436 -0.00433 0.00000 0.02584 0.03014 2.32449 D27 2.32923 -0.00185 0.00000 -0.02173 -0.02177 2.30745 D28 0.23483 -0.00129 0.00000 -0.01340 -0.01377 0.22107 D29 -1.85956 0.00400 0.00000 0.03260 0.03218 -1.82739 D30 0.23483 -0.00332 0.00000 -0.04059 -0.04052 0.19431 D31 -1.85956 -0.00276 0.00000 -0.03225 -0.03251 -1.89207 D32 2.32923 0.00253 0.00000 0.01375 0.01343 2.34266 D33 -1.85956 -0.00130 0.00000 -0.00405 -0.00405 -1.86361 D34 2.32923 -0.00075 0.00000 0.00429 0.00396 2.33319 D35 0.23483 0.00455 0.00000 0.05029 0.04990 0.28474 D36 1.14264 -0.00535 0.00000 -0.03144 -0.03138 1.11126 D37 -2.07317 -0.00409 0.00000 -0.06015 -0.05994 -2.13311 D38 -3.04615 -0.00128 0.00000 0.00422 0.00405 -3.04210 D39 0.02122 -0.00002 0.00000 -0.02449 -0.02451 -0.00329 D40 -0.95176 -0.00327 0.00000 -0.01498 -0.01546 -0.96722 D41 2.11562 -0.00201 0.00000 -0.04369 -0.04402 2.07160 Item Value Threshold Converged? Maximum Force 0.041736 0.000450 NO RMS Force 0.008897 0.000300 NO Maximum Displacement 0.215308 0.001800 NO RMS Displacement 0.052470 0.001200 NO Predicted change in Energy=-1.482941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.025848 2.249095 -0.002100 2 1 0 -2.701341 2.762711 -0.911744 3 1 0 -4.118948 2.237819 0.008866 4 6 0 -2.502662 0.790105 -0.035162 5 1 0 -2.898393 0.261488 -0.907652 6 1 0 -2.821567 0.258662 0.864637 7 6 0 -1.034286 0.837633 -0.032766 8 6 0 -2.501975 3.015362 1.253952 9 1 0 -3.185703 3.835712 1.485891 10 1 0 -2.485524 2.334184 2.111156 11 6 0 -1.071656 3.588305 1.031581 12 1 0 -1.027015 4.634479 1.345815 13 1 0 -0.804275 3.537400 -0.026922 14 6 0 -0.102265 2.731826 1.783263 15 1 0 0.459005 3.328568 2.495092 16 1 0 -0.476947 0.144895 -0.629104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093873 0.000000 3 H 1.093213 1.769928 0.000000 4 C 1.550312 2.167727 2.170298 0.000000 5 H 2.187887 2.508976 2.497127 1.094202 0.000000 6 H 2.180547 3.072498 2.516466 1.092598 1.773956 7 C 2.441205 2.693992 3.387830 1.469147 2.138285 8 C 1.561818 2.189479 2.183899 2.571689 3.523280 9 H 2.181060 2.671066 2.367659 3.472157 4.311226 10 H 2.182897 3.060741 2.664016 2.644079 3.685069 11 C 2.584733 2.667207 3.486510 3.318982 4.262077 12 H 3.391499 3.376901 4.134183 4.343253 5.263385 13 H 2.568216 2.232020 3.560513 3.229894 3.986554 14 C 3.459463 3.744223 4.418854 3.583135 4.600209 15 H 4.421022 4.681294 5.322472 4.649457 5.679592 16 H 3.364177 3.446849 4.248706 2.207393 2.440201 6 7 8 9 10 6 H 0.000000 7 C 2.082045 0.000000 8 C 2.802338 2.924424 0.000000 9 H 3.648813 3.990412 1.092819 0.000000 10 H 2.444284 2.990344 1.095022 1.770817 0.000000 11 C 3.765180 2.949648 1.556768 2.176420 2.176540 12 H 4.753916 4.039378 2.192142 2.305989 2.829197 13 H 3.951514 2.709553 2.189829 2.837040 2.974174 14 C 3.788801 2.784706 2.473696 3.288554 2.438352 15 H 4.779629 3.850291 3.225823 3.815702 3.131527 16 H 2.782345 1.070576 3.985752 5.043084 4.041831 11 12 13 14 15 11 C 0.000000 12 H 1.093259 0.000000 13 H 1.092938 1.771329 0.000000 14 C 1.496095 2.160234 2.102032 0.000000 15 H 2.133601 2.287902 2.828435 1.085277 0.000000 16 H 3.868931 4.935509 3.461048 3.556981 4.557673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950622 -1.017319 0.241063 2 1 0 -0.887686 -1.008282 1.333086 3 1 0 -1.505887 -1.909995 -0.058814 4 6 0 -1.722197 0.242851 -0.228099 5 1 0 -2.733072 0.250428 0.190651 6 1 0 -1.799736 0.248915 -1.317925 7 6 0 -0.945013 1.422960 0.174046 8 6 0 0.485146 -1.068892 -0.371460 9 1 0 0.829844 -2.105695 -0.393287 10 1 0 0.451067 -0.700469 -1.402079 11 6 0 1.496533 -0.210137 0.442887 12 1 0 2.409094 -0.779486 0.638568 13 1 0 1.060808 0.078189 1.402848 14 6 0 1.768618 1.045257 -0.324091 15 1 0 2.829568 1.141084 -0.531520 16 1 0 -1.448790 2.296990 0.532392 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1912399 2.9386821 2.1228592 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2266566997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.001106 -0.000002 -0.014993 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276732956941 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0134 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 0.007669365 -0.001831630 0.016638114 2 1 -0.000435022 0.003458103 -0.004408772 3 1 -0.005226388 0.000550165 -0.000560765 4 6 0.016042105 0.009443261 -0.009159837 5 1 -0.008109568 -0.003731204 -0.002991692 6 1 -0.003697237 -0.005767320 0.007280273 7 6 -0.000063144 0.007426694 -0.000703099 8 6 0.006261581 -0.003144559 -0.018886106 9 1 -0.002830152 0.003589938 0.001469774 10 1 -0.002012668 -0.002991061 0.004837462 11 6 0.001098229 -0.013363044 0.019020918 12 1 -0.003033836 0.006857222 -0.002536389 13 1 0.002565752 0.000159163 -0.008056831 14 6 -0.012250060 0.006751350 -0.002328199 15 1 0.006598841 0.000792270 0.001707539 16 1 -0.002577798 -0.008199348 -0.001322389 ------------------------------------------------------------------- Cartesian Forces: Max 0.019020918 RMS 0.007271427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009879984 RMS 0.003147383 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.59D-02 DEPred=-1.48D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1064D+00 Trust test= 1.07D+00 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00298 0.00473 0.00531 0.00989 Eigenvalues --- 0.02848 0.03071 0.03952 0.04350 0.04580 Eigenvalues --- 0.04720 0.05247 0.05821 0.06774 0.07415 Eigenvalues --- 0.07931 0.08035 0.08105 0.08430 0.08584 Eigenvalues --- 0.08958 0.10996 0.12098 0.14033 0.15038 Eigenvalues --- 0.16128 0.21826 0.24899 0.27526 0.27844 Eigenvalues --- 0.28496 0.33412 0.33950 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38973 RFO step: Lambda=-7.26051797D-03 EMin= 2.39855461D-03 Quartic linear search produced a step of 0.34412. Iteration 1 RMS(Cart)= 0.04929382 RMS(Int)= 0.00665684 Iteration 2 RMS(Cart)= 0.00579773 RMS(Int)= 0.00285398 Iteration 3 RMS(Cart)= 0.00007686 RMS(Int)= 0.00285283 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00285283 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00285283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06712 0.00516 0.01552 0.00983 0.02535 2.09247 R2 2.06587 0.00521 0.01510 0.01023 0.02532 2.09120 R3 2.92967 -0.00212 0.00671 -0.00838 -0.00154 2.92813 R4 2.95141 -0.00974 0.01419 -0.05019 -0.03821 2.91320 R5 2.06774 0.00712 0.01574 0.01643 0.03217 2.09991 R6 2.06471 0.00988 0.01470 0.02641 0.04111 2.10582 R7 2.77628 -0.00326 -0.04608 0.00846 -0.03670 2.73958 R8 5.26233 0.00421 0.04349 0.08214 0.12753 5.38986 R9 2.02310 0.00470 0.00037 0.01591 0.01629 2.03938 R10 2.06513 0.00478 0.01484 0.00886 0.02370 2.08883 R11 2.06929 0.00562 0.01627 0.01101 0.02728 2.09658 R12 2.94186 -0.00546 0.01090 -0.02630 -0.01602 2.92584 R13 2.06596 0.00571 0.01513 0.01191 0.02703 2.09299 R14 2.06535 0.00842 0.01492 0.02131 0.03623 2.10158 R15 2.82721 -0.00744 -0.02855 -0.02148 -0.05179 2.77542 R16 2.05088 0.00497 0.00993 0.01200 0.02193 2.07281 A1 1.88579 -0.00039 -0.00855 -0.01010 -0.01844 1.86735 A2 1.90078 -0.00097 -0.00339 0.00634 0.00186 1.90265 A3 1.91655 -0.00002 0.00204 -0.00312 -0.00205 1.91450 A4 1.90492 0.00047 -0.00197 0.00359 0.00126 1.90618 A5 1.90963 -0.00167 -0.00035 -0.01067 -0.01161 1.89802 A6 1.94516 0.00250 0.01188 0.01335 0.02707 1.97223 A7 1.92794 -0.00087 0.00596 -0.00919 -0.00670 1.92124 A8 1.91951 -0.00067 0.00305 -0.02386 -0.01980 1.89971 A9 1.88264 -0.00057 -0.00963 0.01328 0.00438 1.88702 A10 1.89244 -0.00159 -0.00626 -0.03001 -0.03613 1.85631 A11 1.95887 0.00355 0.01660 0.05191 0.06816 2.02702 A12 1.88191 0.00014 -0.00989 -0.00291 -0.01323 1.86868 A13 1.93648 -0.00254 0.00887 -0.03437 -0.02966 1.90682 A14 2.09264 -0.00480 -0.03221 -0.02065 -0.06279 2.02986 A15 2.25128 0.00717 0.02238 0.03923 0.04523 2.29650 A16 1.90617 -0.00172 -0.00153 -0.01047 -0.01204 1.89413 A17 1.90646 -0.00045 -0.00143 -0.00158 -0.00323 1.90323 A18 1.95397 0.00335 0.01491 0.01481 0.02913 1.98311 A19 1.88623 -0.00010 -0.00840 -0.00681 -0.01539 1.87084 A20 1.90591 -0.00031 -0.00162 -0.00614 -0.00736 1.89855 A21 1.90388 -0.00087 -0.00232 0.00948 0.00678 1.91066 A22 1.92692 -0.00146 0.00560 -0.01164 -0.00630 1.92062 A23 1.92407 -0.00065 0.00462 -0.02097 -0.01505 1.90902 A24 1.88900 0.00071 -0.00744 0.01147 -0.00092 1.88808 A25 1.88910 -0.00091 -0.00741 -0.01880 -0.02671 1.86239 A26 1.95730 0.00290 0.01606 0.04656 0.06395 2.02125 A27 1.87698 -0.00060 -0.01158 -0.00735 -0.01750 1.85947 A28 1.41505 -0.00052 0.00153 -0.01825 -0.01443 1.40062 A29 1.92822 0.00348 0.00605 0.04263 0.04754 1.97576 A30 3.34327 0.00296 0.00758 0.02438 0.03310 3.37638 A31 3.24437 0.00150 0.00983 0.18860 0.19919 3.44356 D1 -1.04842 -0.00220 -0.00042 -0.05957 -0.05937 -1.10779 D2 -3.13670 0.00075 0.00169 -0.00138 0.00071 -3.13599 D3 1.09834 0.00128 0.01760 0.00760 0.02470 1.12305 D4 1.00664 -0.00295 -0.01396 -0.06604 -0.07973 0.92691 D5 -1.08164 0.00000 -0.01185 -0.00784 -0.01965 -1.10129 D6 -3.12979 0.00053 0.00406 0.00114 0.00435 -3.12544 D7 3.11776 -0.00312 -0.00820 -0.06845 -0.07586 3.04190 D8 1.02948 -0.00017 -0.00610 -0.01026 -0.01578 1.01370 D9 -1.01867 0.00036 0.00982 -0.00127 0.00822 -1.01045 D10 1.45583 -0.00095 -0.00741 -0.04035 -0.04800 1.40783 D11 -2.76779 -0.00233 -0.01939 -0.05558 -0.07508 -2.84287 D12 -0.65716 -0.00156 -0.01381 -0.03512 -0.04930 -0.70646 D13 -0.61118 0.00054 0.00201 -0.01978 -0.01771 -0.62890 D14 1.44839 -0.00084 -0.00997 -0.03501 -0.04480 1.40359 D15 -2.72417 -0.00007 -0.00439 -0.01455 -0.01902 -2.74319 D16 -2.71955 -0.00055 -0.00279 -0.02576 -0.02895 -2.74850 D17 -0.65998 -0.00193 -0.01478 -0.04098 -0.05604 -0.71602 D18 1.45065 -0.00116 -0.00919 -0.02053 -0.03026 1.42039 D19 0.74924 -0.00075 -0.00140 0.00032 -0.00244 0.74680 D20 -2.46548 -0.00272 -0.02657 -0.20459 -0.22431 -2.68980 D21 2.87699 0.00002 0.01008 0.03079 0.03856 2.91556 D22 -0.33773 -0.00194 -0.01509 -0.17412 -0.18331 -0.52104 D23 -1.32308 0.00027 0.00619 0.02291 0.02561 -1.29747 D24 1.74538 -0.00170 -0.01897 -0.18200 -0.19627 1.54912 D25 -0.89867 -0.00148 -0.01770 -0.01174 -0.03261 -0.93129 D26 2.32449 0.00141 0.01037 0.22052 0.24171 2.56621 D27 2.30745 -0.00299 -0.00749 -0.07351 -0.08039 2.22706 D28 0.22107 -0.00052 -0.00474 -0.02944 -0.03460 0.18646 D29 -1.82739 0.00015 0.01107 -0.01552 -0.00492 -1.83230 D30 0.19431 -0.00278 -0.01394 -0.06576 -0.07907 0.11525 D31 -1.89207 -0.00031 -0.01119 -0.02170 -0.03328 -1.92536 D32 2.34266 0.00036 0.00462 -0.00778 -0.00359 2.33906 D33 -1.86361 -0.00198 -0.00139 -0.05949 -0.06021 -1.92382 D34 2.33319 0.00049 0.00136 -0.01542 -0.01443 2.31876 D35 0.28474 0.00116 0.01717 -0.00150 0.01526 0.30000 D36 1.11126 -0.00068 -0.01080 0.01658 0.00717 1.11844 D37 -2.13311 -0.00218 -0.02063 -0.17202 -0.19201 -2.32512 D38 -3.04210 -0.00017 0.00139 0.03978 0.04195 -3.00015 D39 -0.00329 -0.00166 -0.00844 -0.14883 -0.15724 -0.16053 D40 -0.96722 0.00003 -0.00532 0.03925 0.03479 -0.93243 D41 2.07160 -0.00147 -0.01515 -0.14935 -0.16440 1.90720 Item Value Threshold Converged? Maximum Force 0.009880 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.214195 0.001800 NO RMS Displacement 0.050022 0.001200 NO Predicted change in Energy=-6.474589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009217 2.250980 0.005739 2 1 0 -2.718827 2.799647 -0.911172 3 1 0 -4.115276 2.228021 0.032237 4 6 0 -2.470969 0.800625 -0.082035 5 1 0 -2.946611 0.268058 -0.933482 6 1 0 -2.769725 0.249443 0.839228 7 6 0 -1.022392 0.857225 -0.093088 8 6 0 -2.499447 3.008527 1.247828 9 1 0 -3.201327 3.833391 1.468705 10 1 0 -2.513251 2.323664 2.120567 11 6 0 -1.077571 3.596595 1.075660 12 1 0 -1.079344 4.674654 1.329600 13 1 0 -0.773242 3.519956 0.008750 14 6 0 -0.140849 2.761480 1.838668 15 1 0 0.553823 3.344430 2.455717 16 1 0 -0.515177 0.031547 -0.568117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107289 0.000000 3 H 1.106614 1.779564 0.000000 4 C 1.549498 2.178300 2.180426 0.000000 5 H 2.195003 2.541914 2.477871 1.111227 0.000000 6 H 2.181333 3.093547 2.525176 1.114352 1.781611 7 C 2.428949 2.705579 3.385368 1.449725 2.180825 8 C 1.541599 2.180147 2.167430 2.577630 3.531040 9 H 2.163608 2.639176 2.340076 3.483660 4.306621 10 H 2.173422 3.075754 2.633772 2.678225 3.706823 11 C 2.585859 2.697471 3.491329 3.331556 4.313829 12 H 3.369156 3.350315 4.109263 4.351716 5.293988 13 H 2.570972 2.269450 3.583133 3.207068 4.023205 14 C 3.442060 3.769489 4.398163 3.600488 4.666291 15 H 4.460188 4.726835 5.377742 4.696860 5.762272 16 H 3.387540 3.554734 4.259768 2.157053 2.470080 6 7 8 9 10 6 H 0.000000 7 C 2.071662 0.000000 8 C 2.802240 2.933914 0.000000 9 H 3.664315 4.005561 1.105361 0.000000 10 H 2.451531 3.045222 1.109460 1.782596 0.000000 11 C 3.758020 2.978786 1.548288 2.172762 2.184802 12 H 4.762388 4.074316 2.190743 2.286894 2.865112 13 H 3.920701 2.676301 2.185556 2.850493 2.986388 14 C 3.770968 2.852190 2.443995 3.263800 2.428876 15 H 4.820576 3.894490 3.300649 3.913365 3.249805 16 H 2.666661 1.079195 4.012155 5.081147 4.058955 11 12 13 14 15 11 C 0.000000 12 H 1.107564 0.000000 13 H 1.112109 1.780918 0.000000 14 C 1.468689 2.190926 2.079376 0.000000 15 H 2.151648 2.388487 2.789186 1.096882 0.000000 16 H 3.965836 5.047578 3.545190 3.658588 4.611022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925647 -1.020756 0.224284 2 1 0 -0.876536 -1.053669 1.329993 3 1 0 -1.464140 -1.930528 -0.102727 4 6 0 -1.729866 0.231071 -0.208274 5 1 0 -2.777988 0.154732 0.152888 6 1 0 -1.782534 0.258269 -1.321048 7 6 0 -0.993657 1.407208 0.211724 8 6 0 0.500505 -1.052104 -0.360212 9 1 0 0.855042 -2.099052 -0.365311 10 1 0 0.466742 -0.712189 -1.415778 11 6 0 1.513464 -0.186685 0.428558 12 1 0 2.402548 -0.791042 0.694980 13 1 0 1.051729 0.141788 1.385476 14 6 0 1.777725 1.031563 -0.348028 15 1 0 2.845416 1.269756 -0.428341 16 1 0 -1.575428 2.300159 0.381559 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2552634 2.8997710 2.1079076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0787511131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000138 0.001429 -0.007412 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.269117082426 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0130 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 -0.002021787 -0.000901695 0.002130748 2 1 -0.001328267 -0.000436682 0.000255348 3 1 0.000266577 -0.000250246 -0.001138960 4 6 -0.004236956 0.009198391 0.001350363 5 1 0.000759870 0.000358663 0.002671907 6 1 -0.001059006 -0.002261111 0.000610798 7 6 0.009327723 0.000367702 -0.011289257 8 6 -0.001366697 -0.000171057 -0.004475824 9 1 0.000282493 0.000081397 0.001221915 10 1 -0.000844876 0.001155284 0.000082264 11 6 -0.002426735 -0.003806473 0.007104773 12 1 -0.000168202 -0.001161214 -0.001796209 13 1 0.001883929 0.000101944 -0.002072771 14 6 -0.002331127 0.005421037 0.007755821 15 1 0.002289540 -0.002366008 -0.005007734 16 1 0.000973521 -0.005329930 0.002596819 ------------------------------------------------------------------- Cartesian Forces: Max 0.011289257 RMS 0.003600319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007988205 RMS 0.001856347 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.62D-03 DEPred=-6.47D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 8.4853D-01 1.9546D+00 Trust test= 1.18D+00 RLast= 6.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00367 0.00446 0.00515 0.00926 Eigenvalues --- 0.02859 0.02976 0.03888 0.04115 0.04277 Eigenvalues --- 0.04609 0.05270 0.05856 0.06760 0.07526 Eigenvalues --- 0.07957 0.08303 0.08383 0.08436 0.09078 Eigenvalues --- 0.09159 0.11479 0.12299 0.13102 0.15220 Eigenvalues --- 0.17552 0.21874 0.26278 0.27509 0.28106 Eigenvalues --- 0.30407 0.32276 0.35199 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37863 0.42173 RFO step: Lambda=-5.78701122D-03 EMin= 1.87688197D-03 Quartic linear search produced a step of 0.61206. Iteration 1 RMS(Cart)= 0.05970121 RMS(Int)= 0.03187164 Iteration 2 RMS(Cart)= 0.02866277 RMS(Int)= 0.00755640 Iteration 3 RMS(Cart)= 0.00128953 RMS(Int)= 0.00741593 Iteration 4 RMS(Cart)= 0.00001045 RMS(Int)= 0.00741593 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00741593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09247 -0.00078 0.01552 0.00121 0.01672 2.10919 R2 2.09120 -0.00029 0.01550 0.00262 0.01812 2.10932 R3 2.92813 -0.00184 -0.00094 -0.00124 -0.00213 2.92600 R4 2.91320 -0.00179 -0.02339 0.00338 -0.02554 2.88766 R5 2.09991 -0.00254 0.01969 -0.00455 0.01514 2.11506 R6 2.10582 0.00191 0.02516 0.00888 0.03404 2.13986 R7 2.73958 0.00799 -0.02246 0.01983 0.00070 2.74028 R8 5.38986 0.00253 0.07805 0.03102 0.11418 5.50404 R9 2.03938 0.00339 0.00997 0.01024 0.02021 2.05959 R10 2.08883 0.00013 0.01451 0.00391 0.01841 2.10724 R11 2.09658 -0.00064 0.01670 0.00179 0.01849 2.11507 R12 2.92584 0.00002 -0.00981 0.00587 -0.00731 2.91853 R13 2.09299 -0.00154 0.01655 -0.00138 0.01516 2.10815 R14 2.10158 0.00250 0.02217 0.01097 0.03314 2.13473 R15 2.77542 -0.00035 -0.03170 -0.00844 -0.04438 2.73104 R16 2.07281 -0.00262 0.01342 -0.00614 0.00728 2.08009 A1 1.86735 -0.00078 -0.01129 -0.01059 -0.02167 1.84569 A2 1.90265 -0.00080 0.00114 -0.00959 -0.00925 1.89340 A3 1.91450 0.00160 -0.00126 0.00830 0.00627 1.92077 A4 1.90618 0.00136 0.00077 0.00497 0.00534 1.91152 A5 1.89802 0.00021 -0.00711 0.00746 -0.00014 1.89788 A6 1.97223 -0.00156 0.01657 -0.00108 0.01695 1.98917 A7 1.92124 -0.00105 -0.00410 0.00075 -0.01030 1.91094 A8 1.89971 -0.00054 -0.01212 0.00075 -0.01018 1.88952 A9 1.88702 0.00442 0.00268 0.03219 0.04048 1.92750 A10 1.85631 -0.00034 -0.02212 -0.01881 -0.04020 1.81611 A11 2.02702 -0.00234 0.04172 -0.01475 0.02456 2.05158 A12 1.86868 -0.00022 -0.00809 -0.00067 -0.01027 1.85841 A13 1.90682 -0.00525 -0.01815 -0.05833 -0.08804 1.81878 A14 2.02986 0.00235 -0.03843 -0.01241 -0.08169 1.94817 A15 2.29650 0.00195 0.02768 -0.00230 -0.02639 2.27011 A16 1.89413 -0.00017 -0.00737 0.01083 0.00463 1.89877 A17 1.90323 0.00046 -0.00198 -0.00034 -0.00195 1.90129 A18 1.98311 0.00078 0.01783 0.00537 0.01980 2.00290 A19 1.87084 -0.00050 -0.00942 -0.01346 -0.02341 1.84743 A20 1.89855 0.00067 -0.00451 0.00785 0.00428 1.90283 A21 1.91066 -0.00131 0.00415 -0.01121 -0.00636 1.90430 A22 1.92062 -0.00074 -0.00385 0.00795 0.00368 1.92430 A23 1.90902 0.00020 -0.00921 -0.00488 -0.01121 1.89781 A24 1.88808 0.00224 -0.00057 0.02467 0.01517 1.90325 A25 1.86239 -0.00026 -0.01635 -0.01432 -0.03132 1.83107 A26 2.02125 -0.00037 0.03914 0.00667 0.04825 2.06949 A27 1.85947 -0.00111 -0.01071 -0.02259 -0.03121 1.82826 A28 1.40062 0.00017 -0.00883 -0.01801 -0.02227 1.37835 A29 1.97576 0.00131 0.02910 0.01792 0.04472 2.02048 A30 3.37638 0.00148 0.02026 -0.00010 0.02245 3.39883 A31 3.44356 0.00367 0.12191 0.25373 0.37701 3.82057 D1 -1.10779 -0.00057 -0.03634 -0.03719 -0.07295 -1.18074 D2 -3.13599 0.00073 0.00043 -0.01542 -0.01407 3.13312 D3 1.12305 -0.00111 0.01512 -0.03237 -0.01826 1.10479 D4 0.92691 -0.00119 -0.04880 -0.05248 -0.10100 0.82591 D5 -1.10129 0.00011 -0.01203 -0.03070 -0.04212 -1.14341 D6 -3.12544 -0.00173 0.00266 -0.04766 -0.04631 3.11144 D7 3.04190 -0.00100 -0.04643 -0.04018 -0.08577 2.95612 D8 1.01370 0.00031 -0.00966 -0.01841 -0.02689 0.98680 D9 -1.01045 -0.00154 0.00503 -0.03537 -0.03108 -1.04153 D10 1.40783 -0.00021 -0.02938 -0.05688 -0.08650 1.32133 D11 -2.84287 -0.00065 -0.04595 -0.06712 -0.11284 -2.95570 D12 -0.70646 -0.00146 -0.03018 -0.07813 -0.10881 -0.81527 D13 -0.62890 -0.00029 -0.01084 -0.05308 -0.06391 -0.69281 D14 1.40359 -0.00073 -0.02742 -0.06332 -0.09025 1.31334 D15 -2.74319 -0.00154 -0.01164 -0.07433 -0.08622 -2.82941 D16 -2.74850 -0.00114 -0.01772 -0.06395 -0.08202 -2.83052 D17 -0.71602 -0.00158 -0.03430 -0.07418 -0.10836 -0.82437 D18 1.42039 -0.00239 -0.01852 -0.08519 -0.10433 1.31606 D19 0.74680 0.00126 -0.00149 0.07036 0.06304 0.80984 D20 -2.68980 -0.00114 -0.13729 -0.13794 -0.26067 -2.95047 D21 2.91556 0.00177 0.02360 0.08687 0.10350 3.01906 D22 -0.52104 -0.00063 -0.11220 -0.12143 -0.22021 -0.74125 D23 -1.29747 -0.00026 0.01567 0.05333 0.05968 -1.23779 D24 1.54912 -0.00266 -0.12013 -0.15497 -0.26403 1.28508 D25 -0.93129 0.00148 -0.01996 -0.06471 -0.08187 -1.01316 D26 2.56621 0.00462 0.14794 0.19162 0.34402 2.91023 D27 2.22706 -0.00065 -0.04920 -0.00782 -0.05544 2.17162 D28 0.18646 -0.00003 -0.02118 0.00779 -0.01338 0.17308 D29 -1.83230 -0.00005 -0.00301 0.02368 0.02136 -1.81094 D30 0.11525 -0.00143 -0.04839 -0.03078 -0.07802 0.03722 D31 -1.92536 -0.00081 -0.02037 -0.01517 -0.03596 -1.96132 D32 2.33906 -0.00083 -0.00220 0.00072 -0.00122 2.33785 D33 -1.92382 -0.00048 -0.03685 -0.01282 -0.04893 -1.97275 D34 2.31876 0.00014 -0.00883 0.00280 -0.00687 2.31190 D35 0.30000 0.00012 0.00934 0.01868 0.02788 0.32787 D36 1.11844 0.00166 0.00439 0.05206 0.05845 1.17689 D37 -2.32512 -0.00201 -0.11752 -0.20167 -0.31855 -2.64368 D38 -3.00015 0.00221 0.02568 0.08728 0.11450 -2.88565 D39 -0.16053 -0.00146 -0.09624 -0.16645 -0.26250 -0.42303 D40 -0.93243 0.00088 0.02130 0.05714 0.08033 -0.85209 D41 1.90720 -0.00280 -0.10062 -0.19659 -0.29667 1.61053 Item Value Threshold Converged? Maximum Force 0.007988 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.234852 0.001800 NO RMS Displacement 0.074889 0.001200 NO Predicted change in Energy=-7.101049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017236 2.259596 0.012468 2 1 0 -2.778094 2.831971 -0.915412 3 1 0 -4.130682 2.188902 0.046349 4 6 0 -2.412347 0.840137 -0.116756 5 1 0 -2.951659 0.276037 -0.919024 6 1 0 -2.649344 0.265892 0.829988 7 6 0 -0.966615 0.911761 -0.203393 8 6 0 -2.536573 3.029731 1.241650 9 1 0 -3.239710 3.873446 1.434529 10 1 0 -2.605896 2.363040 2.137992 11 6 0 -1.099772 3.586080 1.135281 12 1 0 -1.097864 4.687328 1.313561 13 1 0 -0.740932 3.463228 0.071210 14 6 0 -0.213713 2.757217 1.920456 15 1 0 0.674221 3.261486 2.331439 16 1 0 -0.533184 -0.047610 -0.485531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116138 0.000000 3 H 1.116202 1.779892 0.000000 4 C 1.548371 2.176931 2.190536 0.000000 5 H 2.192369 2.561823 2.445627 1.119241 0.000000 6 H 2.185986 3.106084 2.550768 1.132364 1.774976 7 C 2.463392 2.734160 3.421225 1.450095 2.203785 8 C 1.528082 2.179531 2.162619 2.579733 3.524719 9 H 2.162467 2.611509 2.357661 3.505992 4.308542 10 H 2.167430 3.093997 2.594276 2.727743 3.717591 11 C 2.587844 2.755137 3.510597 3.290996 4.313472 12 H 3.357189 3.351692 4.128674 4.309821 5.280197 13 H 2.575605 2.349879 3.621454 3.116018 4.003257 14 C 3.427505 3.824105 4.379259 3.558008 4.659962 15 H 4.473060 4.758676 5.427630 4.624228 5.711867 16 H 3.426619 3.676467 4.269295 2.110768 2.478243 6 7 8 9 10 6 H 0.000000 7 C 2.077643 0.000000 8 C 2.796603 3.006446 0.000000 9 H 3.705192 4.076926 1.115104 0.000000 10 H 2.472002 3.205548 1.119246 1.782668 0.000000 11 C 3.676687 2.993620 1.544421 2.179784 2.183956 12 H 4.710629 4.071030 2.196061 2.294458 2.890702 13 H 3.800097 2.576107 2.186819 2.875901 2.993341 14 C 3.650770 2.912611 2.435308 3.261710 2.434181 15 H 4.719536 3.826085 3.398610 4.061747 3.406434 16 H 2.511376 1.089889 4.057925 5.136788 4.121922 11 12 13 14 15 11 C 0.000000 12 H 1.115587 0.000000 13 H 1.129649 1.780241 0.000000 14 C 1.445205 2.208025 2.048444 0.000000 15 H 2.164072 2.491863 2.674321 1.100736 0.000000 16 H 4.018925 5.096591 3.560773 3.709163 4.510351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910708 -1.039684 0.206381 2 1 0 -0.908060 -1.106863 1.320492 3 1 0 -1.451834 -1.948318 -0.150657 4 6 0 -1.698471 0.227557 -0.207121 5 1 0 -2.779732 0.095572 0.050085 6 1 0 -1.691122 0.296889 -1.337337 7 6 0 -1.033321 1.419478 0.282444 8 6 0 0.521630 -1.081038 -0.324402 9 1 0 0.895965 -2.129844 -0.266638 10 1 0 0.513471 -0.818871 -1.412480 11 6 0 1.511390 -0.151955 0.412087 12 1 0 2.381146 -0.737990 0.792380 13 1 0 1.007410 0.254243 1.337891 14 6 0 1.766539 1.010358 -0.408000 15 1 0 2.751481 1.483297 -0.274446 16 1 0 -1.661083 2.303592 0.172381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1415617 2.9239934 2.1037489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9254294140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.005635 0.003875 -0.006864 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262281949679 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 1.0127 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 -0.005245286 -0.001363246 -0.008438231 2 1 -0.001088711 -0.001958540 0.003617964 3 1 0.004522984 -0.000818110 -0.000593655 4 6 -0.012013168 0.008914178 0.010086016 5 1 0.006180674 0.002550289 0.003756820 6 1 0.000855702 0.001688410 -0.004401842 7 6 0.003810564 -0.007656473 -0.012064072 8 6 -0.005736850 0.003074969 0.005858356 9 1 0.002984674 -0.002807804 -0.000407813 10 1 0.000092508 0.003159088 -0.003083255 11 6 -0.007874591 0.001448420 -0.003063458 12 1 0.001603025 -0.005936795 0.000025562 13 1 0.000758254 0.000203608 0.001412980 14 6 0.009823845 0.003235738 0.009732976 15 1 -0.003726802 -0.003889803 -0.005529358 16 1 0.005053178 0.000156070 0.003091008 ------------------------------------------------------------------- Cartesian Forces: Max 0.012064072 RMS 0.005183326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008449071 RMS 0.002766384 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.84D-03 DEPred=-7.10D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 1.4270D+00 2.8875D+00 Trust test= 9.63D-01 RLast= 9.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00416 0.00528 0.00716 0.00948 Eigenvalues --- 0.02852 0.02992 0.03767 0.03977 0.04153 Eigenvalues --- 0.04575 0.05238 0.05820 0.06731 0.07737 Eigenvalues --- 0.08135 0.08462 0.08593 0.08689 0.09283 Eigenvalues --- 0.09385 0.10233 0.12472 0.12641 0.15320 Eigenvalues --- 0.17764 0.21229 0.27128 0.27595 0.28149 Eigenvalues --- 0.29847 0.32177 0.35700 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37290 Eigenvalues --- 0.37973 0.41795 RFO step: Lambda=-3.68449303D-03 EMin= 3.29923545D-03 Quartic linear search produced a step of 0.26615. Iteration 1 RMS(Cart)= 0.05145884 RMS(Int)= 0.00433216 Iteration 2 RMS(Cart)= 0.00389797 RMS(Int)= 0.00285757 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00285752 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00285752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10919 -0.00425 0.00445 -0.00682 -0.00237 2.10682 R2 2.10932 -0.00448 0.00482 -0.00782 -0.00300 2.10631 R3 2.92600 -0.00334 -0.00057 -0.01219 -0.01306 2.91294 R4 2.88766 0.00187 -0.00680 0.00189 -0.00683 2.88082 R5 2.11506 -0.00696 0.00403 -0.01247 -0.00844 2.10662 R6 2.13986 -0.00472 0.00906 -0.00625 0.00281 2.14266 R7 2.74028 0.00740 0.00019 0.01409 0.01596 2.75624 R8 5.50404 0.00046 0.03039 0.01980 0.05207 5.55611 R9 2.05959 0.00107 0.00538 0.00495 0.01033 2.06992 R10 2.10724 -0.00408 0.00490 -0.00722 -0.00232 2.10493 R11 2.11507 -0.00436 0.00492 -0.00681 -0.00189 2.11318 R12 2.91853 0.00048 -0.00195 -0.00199 -0.00590 2.91263 R13 2.10815 -0.00585 0.00404 -0.01088 -0.00684 2.10131 R14 2.13473 -0.00111 0.00882 0.00325 0.01207 2.14680 R15 2.73104 0.00540 -0.01181 0.01045 -0.00242 2.72862 R16 2.08009 -0.00685 0.00194 -0.01439 -0.01245 2.06764 A1 1.84569 -0.00049 -0.00577 -0.00192 -0.00771 1.83798 A2 1.89340 0.00042 -0.00246 0.00464 0.00200 1.89540 A3 1.92077 0.00167 0.00167 0.00641 0.00834 1.92911 A4 1.91152 0.00101 0.00142 -0.00321 -0.00158 1.90994 A5 1.89788 0.00091 -0.00004 0.00392 0.00366 1.90153 A6 1.98917 -0.00332 0.00451 -0.00938 -0.00501 1.98416 A7 1.91094 -0.00052 -0.00274 0.00054 -0.00384 1.90710 A8 1.88952 -0.00079 -0.00271 0.00481 0.00145 1.89097 A9 1.92750 0.00632 0.01077 0.03260 0.04639 1.97389 A10 1.81611 0.00076 -0.01070 -0.00565 -0.01614 1.79996 A11 2.05158 -0.00582 0.00654 -0.03486 -0.02987 2.02171 A12 1.85841 -0.00008 -0.00273 0.00264 -0.00125 1.85716 A13 1.81878 -0.00395 -0.02343 -0.04236 -0.06981 1.74897 A14 1.94817 0.00845 -0.02174 0.03476 -0.00269 1.94548 A15 2.27011 -0.00424 -0.00702 -0.04565 -0.06958 2.20054 A16 1.89877 0.00095 0.00123 0.00809 0.00987 1.90864 A17 1.90129 0.00098 -0.00052 0.00602 0.00603 1.90732 A18 2.00290 -0.00208 0.00527 -0.01396 -0.01057 1.99233 A19 1.84743 -0.00050 -0.00623 -0.00438 -0.01091 1.83652 A20 1.90283 0.00114 0.00114 0.00482 0.00668 1.90952 A21 1.90430 -0.00037 -0.00169 0.00006 -0.00125 1.90305 A22 1.92430 -0.00067 0.00098 0.00424 0.00479 1.92909 A23 1.89781 0.00017 -0.00298 -0.00204 -0.00421 1.89360 A24 1.90325 0.00441 0.00404 0.03846 0.04047 1.94371 A25 1.83107 0.00054 -0.00834 -0.01073 -0.01930 1.81177 A26 2.06949 -0.00290 0.01284 -0.01276 -0.00035 2.06915 A27 1.82826 -0.00163 -0.00831 -0.02090 -0.02872 1.79954 A28 1.37835 -0.00049 -0.00593 -0.00736 -0.01070 1.36765 A29 2.02048 0.00015 0.01190 0.00607 0.01668 2.03716 A30 3.39883 -0.00034 0.00598 -0.00129 0.00598 3.40481 A31 3.82057 0.00299 0.10034 0.11411 0.21455 4.03512 D1 -1.18074 0.00037 -0.01942 -0.02210 -0.04173 -1.22247 D2 3.13312 0.00016 -0.00375 -0.01825 -0.02162 3.11150 D3 1.10479 -0.00277 -0.00486 -0.04217 -0.04763 1.05716 D4 0.82591 0.00056 -0.02688 -0.02356 -0.05064 0.77527 D5 -1.14341 0.00035 -0.01121 -0.01971 -0.03053 -1.17394 D6 3.11144 -0.00259 -0.01232 -0.04363 -0.05653 3.05490 D7 2.95612 0.00018 -0.02283 -0.02740 -0.05055 2.90557 D8 0.98680 -0.00003 -0.00716 -0.02355 -0.03044 0.95636 D9 -1.04153 -0.00296 -0.00827 -0.04748 -0.05645 -1.09798 D10 1.32133 -0.00025 -0.02302 -0.03903 -0.06223 1.25910 D11 -2.95570 0.00019 -0.03003 -0.03667 -0.06658 -3.02229 D12 -0.81527 -0.00101 -0.02896 -0.04177 -0.07104 -0.88631 D13 -0.69281 -0.00109 -0.01701 -0.04247 -0.05967 -0.75248 D14 1.31334 -0.00065 -0.02402 -0.04011 -0.06402 1.24932 D15 -2.82941 -0.00185 -0.02295 -0.04521 -0.06848 -2.89789 D16 -2.83052 -0.00080 -0.02183 -0.03481 -0.05691 -2.88743 D17 -0.82437 -0.00036 -0.02884 -0.03244 -0.06126 -0.88563 D18 1.31606 -0.00156 -0.02777 -0.03755 -0.06571 1.25035 D19 0.80984 0.00192 0.01678 0.04392 0.05908 0.86892 D20 -2.95047 -0.00001 -0.06938 -0.03241 -0.09803 -3.04850 D21 3.01906 0.00209 0.02755 0.04521 0.07051 3.08957 D22 -0.74125 0.00016 -0.05861 -0.03112 -0.08661 -0.82786 D23 -1.23779 -0.00041 0.01588 0.01956 0.03269 -1.20510 D24 1.28508 -0.00234 -0.07027 -0.05677 -0.12442 1.16066 D25 -1.01316 0.00568 -0.02179 0.00159 -0.01500 -1.02816 D26 2.91023 0.00149 0.09156 0.05623 0.14127 3.05150 D27 2.17162 0.00081 -0.01476 0.00712 -0.00755 2.16408 D28 0.17308 0.00044 -0.00356 0.01879 0.01525 0.18834 D29 -1.81094 -0.00002 0.00569 0.02445 0.03043 -1.78051 D30 0.03722 0.00016 -0.02077 0.00264 -0.01807 0.01915 D31 -1.96132 -0.00021 -0.00957 0.01431 0.00473 -1.95659 D32 2.33785 -0.00067 -0.00032 0.01998 0.01990 2.35775 D33 -1.97275 0.00033 -0.01302 0.00520 -0.00804 -1.98079 D34 2.31190 -0.00004 -0.00183 0.01687 0.01476 2.32665 D35 0.32787 -0.00050 0.00742 0.02253 0.02993 0.35781 D36 1.17689 0.00197 0.01556 0.02346 0.03889 1.21578 D37 -2.64368 -0.00101 -0.08478 -0.09066 -0.17566 -2.81933 D38 -2.88565 0.00274 0.03047 0.05507 0.08562 -2.80003 D39 -0.42303 -0.00025 -0.06987 -0.05905 -0.12893 -0.55196 D40 -0.85209 0.00058 0.02138 0.01874 0.04055 -0.81155 D41 1.61053 -0.00241 -0.07896 -0.09538 -0.17400 1.43652 Item Value Threshold Converged? Maximum Force 0.008449 0.000450 NO RMS Force 0.002766 0.000300 NO Maximum Displacement 0.210491 0.001800 NO RMS Displacement 0.052582 0.001200 NO Predicted change in Energy=-3.108268D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027106 2.271531 0.011075 2 1 0 -2.808766 2.849661 -0.916856 3 1 0 -4.136119 2.162731 0.035904 4 6 0 -2.377870 0.878988 -0.113093 5 1 0 -2.926108 0.284599 -0.880463 6 1 0 -2.575195 0.306490 0.845512 7 6 0 -0.928727 0.935155 -0.268553 8 6 0 -2.578220 3.048799 1.243289 9 1 0 -3.267536 3.907881 1.409260 10 1 0 -2.691062 2.402541 2.148878 11 6 0 -1.127117 3.563185 1.170402 12 1 0 -1.095968 4.664762 1.318818 13 1 0 -0.747518 3.421782 0.109040 14 6 0 -0.236098 2.736324 1.949696 15 1 0 0.729990 3.173060 2.220052 16 1 0 -0.505979 -0.059245 -0.448158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114882 0.000000 3 H 1.114614 1.772425 0.000000 4 C 1.541461 2.171464 2.182117 0.000000 5 H 2.180124 2.568002 2.414795 1.114774 0.000000 6 H 2.182176 3.102936 2.556869 1.133849 1.761422 7 C 2.503455 2.760466 3.447753 1.458539 2.187965 8 C 1.524466 2.181520 2.161006 2.566708 3.503163 9 H 2.165726 2.596366 2.384553 3.504748 4.299718 10 H 2.168015 3.100402 2.571062 2.745144 3.703759 11 C 2.573396 2.773753 3.507485 3.227484 4.265155 12 H 3.341712 3.350598 4.141081 4.245671 5.231833 13 H 2.555229 2.372451 3.615685 3.028727 3.945540 14 C 3.429870 3.853386 4.381983 3.505992 4.610521 15 H 4.450630 4.739996 5.428654 4.512773 5.596736 16 H 3.464029 3.739551 4.283622 2.120501 2.482367 6 7 8 9 10 6 H 0.000000 7 C 2.084998 0.000000 8 C 2.771009 3.077983 0.000000 9 H 3.710413 4.137896 1.113879 0.000000 10 H 2.470955 3.332119 1.118246 1.773529 0.000000 11 C 3.578903 3.002747 1.541299 2.181115 2.179548 12 H 4.626733 4.056807 2.194108 2.301468 2.889803 13 H 3.686168 2.521651 2.185659 2.877039 2.996189 14 C 3.548899 2.940165 2.466209 3.294577 2.485544 15 H 4.585938 3.735333 3.451631 4.144582 3.507472 16 H 2.467590 1.095357 4.100623 5.178252 4.192800 11 12 13 14 15 11 C 0.000000 12 H 1.111966 0.000000 13 H 1.136037 1.769175 0.000000 14 C 1.443923 2.203692 2.029635 0.000000 15 H 2.168596 2.524187 2.588680 1.094146 0.000000 16 H 4.015912 5.078044 3.533604 3.692931 4.369755 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903459 -1.054935 0.207320 2 1 0 -0.927034 -1.126379 1.319661 3 1 0 -1.458062 -1.950546 -0.156905 4 6 0 -1.654431 0.221821 -0.219334 5 1 0 -2.744484 0.088957 -0.027362 6 1 0 -1.600304 0.307115 -1.348675 7 6 0 -1.058956 1.441367 0.314945 8 6 0 0.531811 -1.120360 -0.302303 9 1 0 0.917138 -2.159211 -0.188119 10 1 0 0.542245 -0.922587 -1.402871 11 6 0 1.493723 -0.137888 0.394173 12 1 0 2.358160 -0.683092 0.832315 13 1 0 0.965647 0.303939 1.297780 14 6 0 1.753344 1.018208 -0.431026 15 1 0 2.639148 1.610698 -0.183110 16 1 0 -1.664644 2.321822 0.074636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9834005 2.9839158 2.1073311 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9521115834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.004937 0.003445 -0.003608 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.258792392345 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0125 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 -0.003928170 -0.001173534 -0.009305184 2 1 -0.000282609 -0.001046859 0.003259597 3 1 0.003346065 -0.000613183 -0.000138376 4 6 -0.004416537 0.002801760 0.009595700 5 1 0.004572248 0.001315832 0.001008919 6 1 0.000917311 0.002437870 -0.004094233 7 6 -0.003320903 -0.007427647 -0.007522366 8 6 -0.003469460 0.003790213 0.008409888 9 1 0.002605106 -0.002312898 -0.000980636 10 1 0.000616681 0.002321106 -0.002834269 11 6 -0.003727974 0.000674904 -0.004423923 12 1 0.001295963 -0.004247792 0.001287964 13 1 0.000161337 0.000271475 0.001209084 14 6 0.006453769 0.001532406 0.005439651 15 1 -0.004083548 -0.001737378 -0.003044127 16 1 0.003260720 0.003413726 0.002132312 ------------------------------------------------------------------- Cartesian Forces: Max 0.009595700 RMS 0.003890383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005654436 RMS 0.001845220 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.49D-03 DEPred=-3.11D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 2.4000D+00 1.5740D+00 Trust test= 1.12D+00 RLast= 5.25D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00414 0.00543 0.00953 0.01036 Eigenvalues --- 0.02825 0.03071 0.03676 0.03837 0.04345 Eigenvalues --- 0.04590 0.05153 0.05712 0.06657 0.07838 Eigenvalues --- 0.08258 0.08416 0.08543 0.08618 0.08896 Eigenvalues --- 0.09399 0.09897 0.11392 0.12467 0.13545 Eigenvalues --- 0.16360 0.21259 0.25745 0.27526 0.28071 Eigenvalues --- 0.29753 0.33110 0.34198 0.36429 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37254 Eigenvalues --- 0.37579 0.38830 RFO step: Lambda=-1.88980032D-03 EMin= 3.87731339D-03 Quartic linear search produced a step of 0.68587. Iteration 1 RMS(Cart)= 0.04999807 RMS(Int)= 0.00246078 Iteration 2 RMS(Cart)= 0.00217718 RMS(Int)= 0.00161054 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00161054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10682 -0.00331 -0.00163 -0.01128 -0.01291 2.09392 R2 2.10631 -0.00327 -0.00206 -0.01091 -0.01297 2.09334 R3 2.91294 -0.00109 -0.00896 -0.00203 -0.01148 2.90146 R4 2.88082 0.00398 -0.00469 0.01903 0.01390 2.89472 R5 2.10662 -0.00364 -0.00579 -0.00825 -0.01404 2.09257 R6 2.14266 -0.00485 0.00193 -0.01798 -0.01606 2.12661 R7 2.75624 0.00010 0.01094 -0.01172 0.00019 2.75643 R8 5.55611 0.00006 0.03571 -0.01963 0.01658 5.57269 R9 2.06992 -0.00219 0.00709 -0.01220 -0.00511 2.06482 R10 2.10493 -0.00354 -0.00159 -0.01283 -0.01442 2.09050 R11 2.11318 -0.00370 -0.00130 -0.01302 -0.01432 2.09886 R12 2.91263 -0.00058 -0.00405 -0.00458 -0.00979 2.90285 R13 2.10131 -0.00400 -0.00469 -0.01179 -0.01648 2.08483 R14 2.14680 -0.00111 0.00828 -0.00636 0.00192 2.14871 R15 2.72862 0.00177 -0.00166 0.00724 0.00583 2.73445 R16 2.06764 -0.00505 -0.00854 -0.01386 -0.02240 2.04524 A1 1.83798 -0.00008 -0.00529 0.00889 0.00355 1.84153 A2 1.89540 0.00085 0.00137 0.01035 0.01130 1.90670 A3 1.92911 0.00050 0.00572 -0.00655 -0.00030 1.92880 A4 1.90994 0.00033 -0.00108 -0.00339 -0.00389 1.90604 A5 1.90153 0.00066 0.00251 0.00314 0.00524 1.90678 A6 1.98416 -0.00211 -0.00344 -0.01096 -0.01467 1.96950 A7 1.90710 0.00071 -0.00264 0.01018 0.00779 1.91489 A8 1.89097 -0.00056 0.00099 0.00890 0.00884 1.89981 A9 1.97389 0.00303 0.03181 -0.00590 0.02637 2.00026 A10 1.79996 0.00068 -0.01107 0.01602 0.00482 1.80479 A11 2.02171 -0.00433 -0.02049 -0.03661 -0.05771 1.96400 A12 1.85716 0.00038 -0.00086 0.01247 0.01089 1.86805 A13 1.74897 -0.00120 -0.04788 -0.01139 -0.06149 1.68748 A14 1.94548 0.00565 -0.00184 0.04993 0.03838 1.98386 A15 2.20054 -0.00351 -0.04772 -0.03029 -0.08194 2.11860 A16 1.90864 0.00085 0.00677 0.00248 0.00921 1.91784 A17 1.90732 0.00070 0.00414 0.00467 0.00944 1.91676 A18 1.99233 -0.00201 -0.00725 -0.01574 -0.02419 1.96814 A19 1.83652 -0.00012 -0.00748 0.01013 0.00238 1.83890 A20 1.90952 0.00070 0.00458 -0.00063 0.00489 1.91441 A21 1.90305 0.00003 -0.00086 0.00121 0.00024 1.90329 A22 1.92909 0.00008 0.00329 0.00079 0.00443 1.93352 A23 1.89360 0.00018 -0.00289 0.00771 0.00478 1.89838 A24 1.94371 0.00243 0.02776 0.01284 0.04031 1.98402 A25 1.81177 0.00050 -0.01324 0.00916 -0.00460 1.80717 A26 2.06915 -0.00248 -0.00024 -0.03150 -0.03292 2.03622 A27 1.79954 -0.00075 -0.01970 0.00431 -0.01540 1.78414 A28 1.36765 -0.00015 -0.00734 -0.00457 -0.00986 1.35780 A29 2.03716 -0.00096 0.01144 -0.02100 -0.01058 2.02658 A30 3.40481 -0.00111 0.00410 -0.02556 -0.02044 3.38437 A31 4.03512 0.00137 0.14715 0.00364 0.15024 4.18535 D1 -1.22247 0.00045 -0.02862 -0.00735 -0.03625 -1.25872 D2 3.11150 -0.00041 -0.01483 -0.03566 -0.05045 3.06105 D3 1.05716 -0.00234 -0.03267 -0.05345 -0.08678 0.97037 D4 0.77527 0.00099 -0.03473 0.00699 -0.02798 0.74729 D5 -1.17394 0.00012 -0.02094 -0.02132 -0.04219 -1.21613 D6 3.05490 -0.00180 -0.03878 -0.03911 -0.07852 2.97639 D7 2.90557 0.00063 -0.03467 0.00097 -0.03405 2.87152 D8 0.95636 -0.00024 -0.02088 -0.02734 -0.04826 0.90811 D9 -1.09798 -0.00216 -0.03872 -0.04512 -0.08459 -1.18257 D10 1.25910 -0.00038 -0.04268 -0.01367 -0.05664 1.20246 D11 -3.02229 0.00032 -0.04567 0.00232 -0.04335 -3.06564 D12 -0.88631 -0.00051 -0.04872 -0.00358 -0.05282 -0.93913 D13 -0.75248 -0.00094 -0.04093 -0.02254 -0.06379 -0.81627 D14 1.24932 -0.00024 -0.04391 -0.00655 -0.05050 1.19882 D15 -2.89789 -0.00108 -0.04697 -0.01244 -0.05998 -2.95786 D16 -2.88743 -0.00041 -0.03903 -0.01299 -0.05266 -2.94009 D17 -0.88563 0.00029 -0.04202 0.00300 -0.03937 -0.92500 D18 1.25035 -0.00054 -0.04507 -0.00290 -0.04885 1.20150 D19 0.86892 0.00145 0.04052 0.04408 0.08461 0.95353 D20 -3.04850 -0.00015 -0.06724 0.03029 -0.03663 -3.08514 D21 3.08957 0.00138 0.04836 0.02008 0.06787 -3.12575 D22 -0.82786 -0.00022 -0.05940 0.00629 -0.05337 -0.88122 D23 -1.20510 0.00015 0.02242 0.02843 0.05035 -1.15475 D24 1.16066 -0.00145 -0.08534 0.01463 -0.07089 1.08977 D25 -1.02816 0.00308 -0.01029 -0.01713 -0.02193 -1.05009 D26 3.05150 -0.00122 0.09689 -0.05483 0.03447 3.08597 D27 2.16408 0.00108 -0.00518 0.04420 0.03840 2.20248 D28 0.18834 0.00035 0.01046 0.02864 0.03890 0.22724 D29 -1.78051 -0.00014 0.02087 0.01236 0.03286 -1.74764 D30 0.01915 0.00087 -0.01240 0.05261 0.03982 0.05897 D31 -1.95659 0.00014 0.00324 0.03705 0.04031 -1.91627 D32 2.35775 -0.00035 0.01365 0.02077 0.03428 2.39203 D33 -1.98079 0.00062 -0.00552 0.04023 0.03418 -1.94661 D34 2.32665 -0.00011 0.01012 0.02468 0.03468 2.36133 D35 0.35781 -0.00060 0.02053 0.00839 0.02864 0.38645 D36 1.21578 0.00108 0.02668 0.01148 0.03722 1.25300 D37 -2.81933 -0.00029 -0.12048 0.00784 -0.11302 -2.93235 D38 -2.80003 0.00132 0.05872 -0.00443 0.05319 -2.74684 D39 -0.55196 -0.00005 -0.08843 -0.00806 -0.09705 -0.64901 D40 -0.81155 0.00018 0.02781 -0.00567 0.02198 -0.78957 D41 1.43652 -0.00118 -0.11934 -0.00931 -0.12826 1.30826 Item Value Threshold Converged? Maximum Force 0.005654 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.197771 0.001800 NO RMS Displacement 0.050573 0.001200 NO Predicted change in Energy=-1.854903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037602 2.279934 0.004120 2 1 0 -2.819070 2.857937 -0.915629 3 1 0 -4.136698 2.142041 0.013227 4 6 0 -2.356951 0.906710 -0.087430 5 1 0 -2.887748 0.275197 -0.826111 6 1 0 -2.511603 0.358786 0.883281 7 6 0 -0.918734 0.956377 -0.325553 8 6 0 -2.617442 3.070223 1.247256 9 1 0 -3.279341 3.947027 1.377197 10 1 0 -2.768345 2.450352 2.156418 11 6 0 -1.153086 3.530941 1.191903 12 1 0 -1.078919 4.619786 1.353345 13 1 0 -0.765626 3.391910 0.131984 14 6 0 -0.252429 2.697833 1.959092 15 1 0 0.743661 3.091197 2.115396 16 1 0 -0.459465 -0.028005 -0.443692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108053 0.000000 3 H 1.107750 1.763923 0.000000 4 C 1.535387 2.169506 2.168796 0.000000 5 H 2.175020 2.585204 2.397806 1.107342 0.000000 6 H 2.177248 3.094571 2.564747 1.125352 1.752283 7 C 2.519939 2.752344 3.446138 1.458642 2.142798 8 C 1.531822 2.182610 2.166215 2.555392 3.490571 9 H 2.173241 2.579731 2.419390 3.498494 4.300029 10 H 2.175760 3.099382 2.561390 2.754438 3.693378 11 C 2.554848 2.769499 3.495750 3.157938 4.204915 12 H 3.336429 3.358642 4.157542 4.182838 5.186266 13 H 2.532729 2.366273 3.597277 2.959168 3.890405 14 C 3.428373 3.857110 4.379822 3.438806 4.535574 15 H 4.406085 4.683436 5.397955 4.386139 5.456139 16 H 3.489113 3.757542 4.294173 2.145010 2.476840 6 7 8 9 10 6 H 0.000000 7 C 2.087014 0.000000 8 C 2.737803 3.134913 0.000000 9 H 3.702545 4.173225 1.106246 0.000000 10 H 2.461999 3.437035 1.110670 1.763048 0.000000 11 C 3.464590 2.997662 1.536120 2.174493 2.169568 12 H 4.519919 4.032980 2.186197 2.301093 2.864531 13 H 3.579487 2.482863 2.185529 2.859628 2.999292 14 C 3.425255 2.948938 2.497733 3.325850 2.535748 15 H 4.425033 3.644070 3.471473 4.178747 3.570232 16 H 2.474215 1.092654 4.137050 5.202712 4.270100 11 12 13 14 15 11 C 0.000000 12 H 1.103245 0.000000 13 H 1.137050 1.759987 0.000000 14 C 1.447007 2.178054 2.020752 0.000000 15 H 2.154963 2.497821 2.510438 1.082295 0.000000 16 H 3.977735 5.021457 3.481516 3.639564 4.210209 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897001 -1.067759 0.213974 2 1 0 -0.932860 -1.126373 1.319894 3 1 0 -1.462312 -1.949002 -0.147889 4 6 0 -1.607195 0.212620 -0.248266 5 1 0 -2.700501 0.104028 -0.110085 6 1 0 -1.493472 0.309043 -1.363698 7 6 0 -1.088625 1.441626 0.341877 8 6 0 0.549643 -1.157403 -0.281669 9 1 0 0.946122 -2.174644 -0.103330 10 1 0 0.579612 -1.018882 -1.383260 11 6 0 1.469817 -0.120088 0.379332 12 1 0 2.349522 -0.608842 0.831423 13 1 0 0.929225 0.332914 1.271202 14 6 0 1.724566 1.040573 -0.446380 15 1 0 2.517842 1.697245 -0.113426 16 1 0 -1.640408 2.337094 0.045966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8640469 3.0589642 2.1247355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2136623884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004065 0.003648 -0.004967 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.256757923850 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0124 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 -0.001665795 0.000368054 -0.002620783 2 1 0.000522260 0.000503658 0.000670552 3 1 -0.000061235 -0.000151718 0.000258648 4 6 0.003056623 -0.001418217 0.004760815 5 1 -0.000463143 -0.001167088 -0.001814025 6 1 -0.000121001 0.000895635 -0.000694525 7 6 -0.002374258 -0.002652577 -0.003515929 8 6 -0.000878112 0.000665923 0.003313010 9 1 0.000102166 -0.000033224 -0.001001874 10 1 -0.000099146 -0.000097040 -0.000531808 11 6 0.002169484 -0.001054850 -0.002789820 12 1 0.000467998 0.001000503 0.001279297 13 1 -0.000388284 0.000470128 -0.000185754 14 6 -0.001047332 -0.000856893 0.001324385 15 1 0.000441141 0.000327941 0.000011781 16 1 0.000338633 0.003199766 0.001536031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760815 RMS 0.001601061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002906440 RMS 0.000683837 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.03D-03 DEPred=-1.85D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.6472D+00 1.2803D+00 Trust test= 1.10D+00 RLast= 4.27D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00407 0.00558 0.00949 0.01129 Eigenvalues --- 0.02815 0.03087 0.03628 0.03891 0.04102 Eigenvalues --- 0.04621 0.05119 0.05592 0.06600 0.07709 Eigenvalues --- 0.07989 0.08327 0.08358 0.08753 0.09043 Eigenvalues --- 0.09707 0.09992 0.11206 0.12382 0.14059 Eigenvalues --- 0.16318 0.21301 0.25591 0.27489 0.28270 Eigenvalues --- 0.29690 0.32770 0.34424 0.36731 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37261 Eigenvalues --- 0.37829 0.40007 RFO step: Lambda=-5.77275878D-04 EMin= 3.87525557D-03 Quartic linear search produced a step of 0.26798. Iteration 1 RMS(Cart)= 0.04000655 RMS(Int)= 0.00103058 Iteration 2 RMS(Cart)= 0.00118462 RMS(Int)= 0.00055380 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00055380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09392 -0.00019 -0.00346 -0.00027 -0.00373 2.09019 R2 2.09334 0.00008 -0.00348 0.00069 -0.00278 2.09056 R3 2.90146 0.00173 -0.00308 0.00657 0.00326 2.90472 R4 2.89472 0.00138 0.00373 0.00218 0.00597 2.90069 R5 2.09257 0.00210 -0.00376 0.00727 0.00350 2.09608 R6 2.12661 -0.00102 -0.00430 -0.00102 -0.00532 2.12128 R7 2.75643 -0.00128 0.00005 -0.00260 -0.00236 2.75407 R8 5.57269 0.00014 0.00444 -0.01233 -0.00794 5.56474 R9 2.06482 -0.00291 -0.00137 -0.00720 -0.00857 2.05625 R10 2.09050 -0.00021 -0.00387 -0.00012 -0.00398 2.08652 R11 2.09886 -0.00037 -0.00384 -0.00066 -0.00450 2.09436 R12 2.90285 0.00123 -0.00262 0.00663 0.00381 2.90665 R13 2.08483 0.00121 -0.00442 0.00446 0.00004 2.08487 R14 2.14871 -0.00002 0.00051 0.00128 0.00179 2.15051 R15 2.73445 -0.00006 0.00156 0.00088 0.00276 2.73720 R16 2.04524 0.00053 -0.00600 0.00250 -0.00350 2.04174 A1 1.84153 0.00016 0.00095 0.00497 0.00577 1.84730 A2 1.90670 0.00050 0.00303 0.00130 0.00431 1.91101 A3 1.92880 -0.00024 -0.00008 -0.00806 -0.00777 1.92104 A4 1.90604 0.00022 -0.00104 0.00421 0.00365 1.90970 A5 1.90678 0.00004 0.00141 -0.00007 0.00150 1.90828 A6 1.96950 -0.00062 -0.00393 -0.00177 -0.00658 1.96291 A7 1.91489 0.00038 0.00209 0.00017 0.00265 1.91753 A8 1.89981 -0.00032 0.00237 0.00025 0.00239 1.90221 A9 2.00026 -0.00022 0.00707 -0.01011 -0.00387 1.99639 A10 1.80479 0.00017 0.00129 0.00389 0.00513 1.80992 A11 1.96400 -0.00070 -0.01547 -0.00299 -0.01830 1.94570 A12 1.86805 0.00075 0.00292 0.01071 0.01383 1.88188 A13 1.68748 0.00008 -0.01648 -0.02605 -0.04440 1.64308 A14 1.98386 0.00090 0.01028 0.00350 0.01115 1.99500 A15 2.11860 -0.00162 -0.02196 -0.02914 -0.05098 2.06762 A16 1.91784 -0.00014 0.00247 -0.00679 -0.00417 1.91367 A17 1.91676 -0.00032 0.00253 -0.00449 -0.00161 1.91515 A18 1.96814 -0.00025 -0.00648 0.00266 -0.00469 1.96344 A19 1.83890 0.00026 0.00064 0.00488 0.00535 1.84426 A20 1.91441 0.00019 0.00131 0.00073 0.00254 1.91695 A21 1.90329 0.00029 0.00007 0.00320 0.00328 1.90658 A22 1.93352 0.00051 0.00119 -0.00233 -0.00079 1.93273 A23 1.89838 -0.00006 0.00128 0.00300 0.00393 1.90231 A24 1.98402 -0.00049 0.01080 -0.00348 0.00723 1.99125 A25 1.80717 0.00004 -0.00123 0.00273 0.00142 1.80859 A26 2.03622 -0.00052 -0.00882 -0.00866 -0.01765 2.01857 A27 1.78414 0.00061 -0.00413 0.01175 0.00757 1.79171 A28 1.35780 0.00008 -0.00264 -0.00405 -0.00670 1.35109 A29 2.02658 -0.00020 -0.00284 0.00257 -0.00025 2.02632 A30 3.38437 -0.00012 -0.00548 -0.00147 -0.00696 3.37742 A31 4.18535 0.00000 0.04026 0.00247 0.04236 4.22771 D1 -1.25872 -0.00018 -0.00971 -0.03137 -0.04121 -1.29994 D2 3.06105 -0.00041 -0.01352 -0.03619 -0.04995 3.01110 D3 0.97037 -0.00099 -0.02326 -0.04346 -0.06687 0.90350 D4 0.74729 0.00041 -0.00750 -0.02243 -0.02990 0.71739 D5 -1.21613 0.00017 -0.01131 -0.02726 -0.03864 -1.25477 D6 2.97639 -0.00040 -0.02104 -0.03453 -0.05556 2.92082 D7 2.87152 0.00020 -0.00912 -0.02072 -0.02981 2.84171 D8 0.90811 -0.00003 -0.01293 -0.02554 -0.03855 0.86955 D9 -1.18257 -0.00061 -0.02267 -0.03281 -0.05547 -1.23804 D10 1.20246 -0.00008 -0.01518 -0.03036 -0.04559 1.15687 D11 -3.06564 -0.00004 -0.01162 -0.03091 -0.04243 -3.10807 D12 -0.93913 -0.00006 -0.01416 -0.02821 -0.04258 -0.98171 D13 -0.81627 -0.00017 -0.01709 -0.03176 -0.04902 -0.86529 D14 1.19882 -0.00012 -0.01353 -0.03231 -0.04587 1.15295 D15 -2.95786 -0.00015 -0.01607 -0.02961 -0.04602 -3.00388 D16 -2.94009 -0.00006 -0.01411 -0.03589 -0.05033 -2.99042 D17 -0.92500 -0.00001 -0.01055 -0.03644 -0.04718 -0.97218 D18 1.20150 -0.00004 -0.01309 -0.03374 -0.04733 1.15418 D19 0.95353 0.00086 0.02267 0.05501 0.07730 1.03082 D20 -3.08514 -0.00058 -0.00982 0.00472 -0.00559 -3.09072 D21 -3.12575 0.00059 0.01819 0.04404 0.06210 -3.06365 D22 -0.88122 -0.00085 -0.01430 -0.00625 -0.02079 -0.90201 D23 -1.15475 0.00087 0.01349 0.05339 0.06676 -1.08800 D24 1.08977 -0.00057 -0.01900 0.00310 -0.01613 1.07364 D25 -1.05009 -0.00104 -0.00588 -0.05393 -0.05780 -1.10789 D26 3.08597 -0.00140 0.00924 -0.02187 -0.01513 3.07084 D27 2.20248 0.00060 0.01029 0.04440 0.05455 2.25703 D28 0.22724 0.00032 0.01042 0.04070 0.05108 0.27831 D29 -1.74764 -0.00012 0.00881 0.02636 0.03516 -1.71248 D30 0.05897 0.00081 0.01067 0.05075 0.06133 0.12030 D31 -1.91627 0.00053 0.01080 0.04706 0.05786 -1.85842 D32 2.39203 0.00009 0.00919 0.03272 0.04194 2.43397 D33 -1.94661 0.00024 0.00916 0.04275 0.05167 -1.89494 D34 2.36133 -0.00005 0.00929 0.03905 0.04820 2.40953 D35 0.38645 -0.00048 0.00768 0.02471 0.03228 0.41873 D36 1.25300 0.00013 0.00997 0.01726 0.02657 1.27957 D37 -2.93235 0.00013 -0.03029 0.01479 -0.01579 -2.94814 D38 -2.74684 -0.00014 0.01425 0.00134 0.01510 -2.73174 D39 -0.64901 -0.00014 -0.02601 -0.00113 -0.02725 -0.67627 D40 -0.78957 0.00006 0.00589 0.00823 0.01377 -0.77579 D41 1.30826 0.00006 -0.03437 0.00576 -0.02858 1.27968 Item Value Threshold Converged? Maximum Force 0.002906 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.132471 0.001800 NO RMS Displacement 0.040359 0.001200 NO Predicted change in Energy=-3.879492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048830 2.275665 0.003831 2 1 0 -2.836263 2.849545 -0.917523 3 1 0 -4.144174 2.121106 0.017412 4 6 0 -2.341282 0.912872 -0.066016 5 1 0 -2.877993 0.245176 -0.770601 6 1 0 -2.447524 0.394992 0.924234 7 6 0 -0.920073 0.988172 -0.379841 8 6 0 -2.634952 3.088898 1.238140 9 1 0 -3.278291 3.981820 1.327177 10 1 0 -2.818134 2.495286 2.155949 11 6 0 -1.156985 3.512723 1.195231 12 1 0 -1.055198 4.594725 1.385259 13 1 0 -0.766920 3.389195 0.133331 14 6 0 -0.273811 2.655967 1.959448 15 1 0 0.732309 3.021096 2.106974 16 1 0 -0.431280 0.021006 -0.478203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106082 0.000000 3 H 1.106278 1.765037 0.000000 4 C 1.537110 2.172734 2.171914 0.000000 5 H 2.179865 2.608843 2.396517 1.109196 0.000000 6 H 2.178449 3.093221 2.584650 1.122534 1.755054 7 C 2.517230 2.724995 3.440374 1.457392 2.130302 8 C 1.534979 2.178233 2.168997 2.553851 3.490109 9 H 2.171373 2.552668 2.434644 3.498201 4.303884 10 H 2.175562 3.093875 2.543960 2.769216 3.692056 11 C 2.555157 2.779121 3.499593 3.122904 4.183686 12 H 3.355735 3.394209 4.187072 4.161281 5.185450 13 H 2.542406 2.382792 3.609339 2.941178 3.893401 14 C 3.416108 3.857537 4.363173 3.378656 4.477369 15 H 4.390431 4.680996 5.381109 4.314331 5.387063 16 H 3.488181 3.738660 4.294372 2.147889 2.474298 6 7 8 9 10 6 H 0.000000 7 C 2.094178 0.000000 8 C 2.718602 3.157803 0.000000 9 H 3.703764 4.175767 1.104138 0.000000 10 H 2.462866 3.507743 1.108289 1.763062 0.000000 11 C 3.385141 2.985019 1.538134 2.176557 2.171997 12 H 4.448469 4.017594 2.187414 2.306766 2.847727 13 H 3.523522 2.460023 2.190964 2.843142 3.016212 14 C 3.302833 2.944735 2.506531 3.344330 2.556953 15 H 4.290295 3.612118 3.478205 4.197139 3.589501 16 H 2.484338 1.088119 4.148971 5.201241 4.331038 11 12 13 14 15 11 C 0.000000 12 H 1.103268 0.000000 13 H 1.137999 1.761741 0.000000 14 C 1.448466 2.167727 2.028665 0.000000 15 H 2.154623 2.488446 2.505684 1.080445 0.000000 16 H 3.939430 4.978018 3.439668 3.593042 4.127665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895992 -1.075800 0.206395 2 1 0 -0.948844 -1.129396 1.309913 3 1 0 -1.459927 -1.951728 -0.165865 4 6 0 -1.577518 0.214115 -0.277702 5 1 0 -2.679042 0.111286 -0.197795 6 1 0 -1.400505 0.329116 -1.380210 7 6 0 -1.105717 1.426752 0.378732 8 6 0 0.564012 -1.177129 -0.256512 9 1 0 0.959562 -2.180533 -0.020205 10 1 0 0.613641 -1.088107 -1.360105 11 6 0 1.459209 -0.100170 0.379598 12 1 0 2.360887 -0.554444 0.824360 13 1 0 0.917840 0.351087 1.273090 14 6 0 1.690038 1.052337 -0.466864 15 1 0 2.455820 1.739124 -0.136316 16 1 0 -1.623626 2.332967 0.071249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8046349 3.1044379 2.1440628 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3360037730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001908 0.002309 -0.003673 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.256186239005 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0124 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 -0.000002056 -0.000014924 -0.000302847 2 1 0.000451096 0.000403576 -0.000469746 3 1 -0.000327506 -0.000247323 0.000233146 4 6 0.002612061 -0.000624926 0.001550540 5 1 -0.001143885 -0.000881055 -0.000994727 6 1 -0.000038469 0.000492989 -0.000074202 7 6 -0.002407800 -0.001049002 -0.001813281 8 6 0.000848368 -0.000416931 0.000979874 9 1 -0.000157436 0.000763358 -0.000580113 10 1 0.000031489 -0.000324355 0.000310471 11 6 0.002353188 -0.001285852 -0.001247485 12 1 0.000014389 0.001492252 0.000743117 13 1 -0.000965951 0.000450213 0.000453997 14 6 -0.002851803 -0.001151004 -0.000412950 15 1 0.001032056 0.000805440 0.000484303 16 1 0.000552260 0.001587543 0.001139903 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851803 RMS 0.001076252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001715731 RMS 0.000546821 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.72D-04 DEPred=-3.88D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.6472D+00 9.0165D-01 Trust test= 1.47D+00 RLast= 3.01D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00425 0.00518 0.00967 0.01174 Eigenvalues --- 0.02703 0.02968 0.03596 0.03917 0.04032 Eigenvalues --- 0.04649 0.05123 0.05582 0.06574 0.07228 Eigenvalues --- 0.07911 0.08290 0.08483 0.08786 0.09094 Eigenvalues --- 0.09773 0.10072 0.11680 0.12401 0.14075 Eigenvalues --- 0.16317 0.21542 0.25787 0.27588 0.28485 Eigenvalues --- 0.30653 0.32523 0.34528 0.37089 0.37168 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.37368 Eigenvalues --- 0.38032 0.38335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-9.46381485D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03627 -1.03627 Iteration 1 RMS(Cart)= 0.06922333 RMS(Int)= 0.00327040 Iteration 2 RMS(Cart)= 0.00380622 RMS(Int)= 0.00158285 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00158284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09019 0.00069 -0.00386 0.00192 -0.00194 2.08825 R2 2.09056 0.00036 -0.00288 -0.00001 -0.00289 2.08767 R3 2.90472 0.00043 0.00337 -0.00237 0.00024 2.90496 R4 2.90069 0.00067 0.00618 0.00144 0.00785 2.90854 R5 2.09608 0.00172 0.00363 0.00351 0.00714 2.10322 R6 2.12128 -0.00029 -0.00552 -0.00090 -0.00642 2.11486 R7 2.75407 -0.00133 -0.00245 -0.00100 -0.00296 2.75111 R8 5.56474 0.00016 -0.00823 0.00074 -0.00778 5.55696 R9 2.05625 -0.00127 -0.00888 -0.00132 -0.01020 2.04605 R10 2.08652 0.00066 -0.00413 0.00217 -0.00196 2.08456 R11 2.09436 0.00043 -0.00466 0.00069 -0.00397 2.09039 R12 2.90665 -0.00063 0.00394 -0.00534 -0.00175 2.90490 R13 2.08487 0.00159 0.00005 0.00443 0.00447 2.08935 R14 2.15051 -0.00080 0.00186 -0.00383 -0.00197 2.14854 R15 2.73720 -0.00118 0.00286 -0.00543 -0.00152 2.73568 R16 2.04174 0.00130 -0.00362 0.00326 -0.00037 2.04138 A1 1.84730 0.00016 0.00598 0.00301 0.00840 1.85570 A2 1.91101 0.00006 0.00447 -0.00323 0.00163 1.91264 A3 1.92104 0.00010 -0.00805 0.00275 -0.00406 1.91698 A4 1.90970 -0.00007 0.00379 -0.00254 0.00294 1.91263 A5 1.90828 -0.00012 0.00156 -0.00117 0.00134 1.90962 A6 1.96291 -0.00010 -0.00682 0.00125 -0.00922 1.95369 A7 1.91753 0.00003 0.00274 -0.00122 0.00284 1.92037 A8 1.90221 -0.00029 0.00248 -0.00289 -0.00084 1.90137 A9 1.99639 -0.00042 -0.00401 -0.00722 -0.01341 1.98297 A10 1.80992 0.00006 0.00532 0.00089 0.00605 1.81597 A11 1.94570 0.00029 -0.01897 0.00746 -0.01112 1.93457 A12 1.88188 0.00036 0.01433 0.00365 0.01884 1.90072 A13 1.64308 -0.00036 -0.04601 -0.03426 -0.08610 1.55698 A14 1.99500 0.00043 0.01155 0.00493 0.00970 2.00470 A15 2.06762 -0.00091 -0.05283 -0.03657 -0.08916 1.97846 A16 1.91367 -0.00004 -0.00433 -0.00165 -0.00524 1.90843 A17 1.91515 -0.00029 -0.00167 0.00151 0.00095 1.91609 A18 1.96344 0.00035 -0.00486 0.00442 -0.00353 1.95992 A19 1.84426 0.00029 0.00555 0.00376 0.00883 1.85309 A20 1.91695 -0.00031 0.00264 -0.00570 -0.00157 1.91538 A21 1.90658 -0.00001 0.00340 -0.00240 0.00131 1.90788 A22 1.93273 0.00031 -0.00082 -0.00398 -0.00410 1.92862 A23 1.90231 -0.00026 0.00407 -0.00358 -0.00060 1.90171 A24 1.99125 -0.00108 0.00750 -0.00622 0.00104 1.99229 A25 1.80859 -0.00003 0.00147 0.00205 0.00366 1.81225 A26 2.01857 0.00036 -0.01829 -0.00014 -0.01865 1.99993 A27 1.79171 0.00081 0.00785 0.01402 0.02200 1.81371 A28 1.35109 0.00038 -0.00695 0.00426 -0.00366 1.34743 A29 2.02632 -0.00038 -0.00026 -0.00149 -0.00127 2.02506 A30 3.37742 0.00000 -0.00721 0.00277 -0.00493 3.37249 A31 4.22771 -0.00031 0.04389 -0.05115 -0.00837 4.21934 D1 -1.29994 -0.00021 -0.04271 -0.03606 -0.07927 -1.37921 D2 3.01110 -0.00015 -0.05176 -0.03492 -0.08751 2.92358 D3 0.90350 -0.00013 -0.06930 -0.03266 -0.10210 0.80140 D4 0.71739 -0.00004 -0.03099 -0.03569 -0.06658 0.65081 D5 -1.25477 0.00003 -0.04004 -0.03455 -0.07482 -1.32958 D6 2.92082 0.00005 -0.05758 -0.03229 -0.08940 2.83142 D7 2.84171 -0.00031 -0.03090 -0.03812 -0.06899 2.77272 D8 0.86955 -0.00024 -0.03995 -0.03698 -0.07722 0.79233 D9 -1.23804 -0.00022 -0.05748 -0.03473 -0.09181 -1.32985 D10 1.15687 -0.00006 -0.04724 -0.03044 -0.07770 1.07918 D11 -3.10807 0.00010 -0.04397 -0.02599 -0.06951 3.10561 D12 -0.98171 0.00013 -0.04413 -0.02498 -0.06957 -1.05128 D13 -0.86529 -0.00023 -0.05080 -0.03495 -0.08630 -0.95160 D14 1.15295 -0.00007 -0.04753 -0.03050 -0.07812 1.07483 D15 -3.00388 -0.00005 -0.04769 -0.02949 -0.07817 -3.08205 D16 -2.99042 0.00002 -0.05216 -0.03174 -0.08482 -3.07524 D17 -0.97218 0.00018 -0.04889 -0.02729 -0.07663 -1.04881 D18 1.15418 0.00020 -0.04904 -0.02627 -0.07669 1.07749 D19 1.03082 0.00034 0.08010 0.04654 0.12413 1.15495 D20 -3.09072 -0.00076 -0.00579 -0.01441 -0.02157 -3.11229 D21 -3.06365 0.00029 0.06435 0.04529 0.10839 -2.95526 D22 -0.90201 -0.00082 -0.02154 -0.01566 -0.03730 -0.93931 D23 -1.08800 0.00072 0.06918 0.05229 0.12041 -0.96759 D24 1.07364 -0.00039 -0.01671 -0.00866 -0.02529 1.04836 D25 -1.10789 -0.00130 -0.05989 -0.04395 -0.09876 -1.20665 D26 3.07084 -0.00121 -0.01567 -0.01208 -0.03413 3.03672 D27 2.25703 0.00031 0.05653 0.04206 0.09843 2.35546 D28 0.27831 0.00033 0.05293 0.04376 0.09660 0.37491 D29 -1.71248 0.00011 0.03644 0.03230 0.06905 -1.64344 D30 0.12030 0.00033 0.06355 0.04524 0.10867 0.22897 D31 -1.85842 0.00035 0.05995 0.04694 0.10683 -1.75159 D32 2.43397 0.00014 0.04346 0.03548 0.07928 2.51325 D33 -1.89494 0.00017 0.05355 0.04526 0.09819 -1.79675 D34 2.40953 0.00019 0.04995 0.04696 0.09635 2.50588 D35 0.41873 -0.00003 0.03345 0.03550 0.06880 0.48754 D36 1.27957 -0.00014 0.02753 0.00854 0.03390 1.31347 D37 -2.94814 0.00017 -0.01636 0.05969 0.04227 -2.90587 D38 -2.73174 -0.00042 0.01565 -0.00378 0.01085 -2.72089 D39 -0.67627 -0.00011 -0.02824 0.04737 0.01923 -0.65704 D40 -0.77579 0.00019 0.01427 0.00714 0.02015 -0.75564 D41 1.27968 0.00050 -0.02962 0.05829 0.02852 1.30820 Item Value Threshold Converged? Maximum Force 0.001716 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.227906 0.001800 NO RMS Displacement 0.070223 0.001200 NO Predicted change in Energy=-4.150607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.062159 2.265440 0.003123 2 1 0 -2.867935 2.824802 -0.929901 3 1 0 -4.151113 2.081918 0.034177 4 6 0 -2.314234 0.922978 -0.035683 5 1 0 -2.874464 0.192434 -0.661110 6 1 0 -2.326922 0.470365 0.987765 7 6 0 -0.933812 1.037176 -0.483809 8 6 0 -2.652087 3.117250 1.217695 9 1 0 -3.261138 4.036664 1.241571 10 1 0 -2.881167 2.571530 2.152235 11 6 0 -1.159342 3.483640 1.195761 12 1 0 -1.019178 4.552065 1.443253 13 1 0 -0.773755 3.398701 0.129563 14 6 0 -0.315700 2.576213 1.944468 15 1 0 0.689977 2.917745 2.141729 16 1 0 -0.396370 0.099322 -0.546033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105053 0.000000 3 H 1.104747 1.768579 0.000000 4 C 1.537238 2.173280 2.173050 0.000000 5 H 2.184901 2.646064 2.383990 1.112975 0.000000 6 H 2.175405 3.084398 2.614212 1.119136 1.759500 7 C 2.505114 2.671224 3.422108 1.455823 2.123948 8 C 1.539131 2.178138 2.172488 2.549496 3.483376 9 H 2.170387 2.517639 2.463917 3.496147 4.306718 10 H 2.178332 3.092553 2.517667 2.797520 3.684434 11 C 2.554821 2.805672 3.502113 3.067119 4.149898 12 H 3.387683 3.468890 4.230383 4.127310 5.184286 13 H 2.556768 2.416074 3.626233 2.920545 3.913860 14 C 3.377638 3.851974 4.313228 3.263177 4.361046 15 H 4.367798 4.701307 5.345702 4.212540 5.290413 16 H 3.478516 3.699221 4.285491 2.148737 2.482512 6 7 8 9 10 6 H 0.000000 7 C 2.104177 0.000000 8 C 2.676677 3.189717 0.000000 9 H 3.695357 4.170169 1.103103 0.000000 10 H 2.465374 3.618724 1.106188 1.766439 0.000000 11 C 3.238260 2.976072 1.537209 2.173817 2.170592 12 H 4.310213 4.009401 2.185398 2.309264 2.809302 13 H 3.424032 2.445126 2.188922 2.798327 3.035886 14 C 3.065108 2.940617 2.505918 3.361932 2.573871 15 H 4.052527 3.614786 3.473188 4.203995 3.587903 16 H 2.493440 1.082722 4.160155 5.187012 4.423424 11 12 13 14 15 11 C 0.000000 12 H 1.105636 0.000000 13 H 1.136957 1.765294 0.000000 14 C 1.447659 2.156406 2.044550 0.000000 15 H 2.152922 2.465782 2.534293 1.080251 0.000000 16 H 3.881956 4.916510 3.388916 3.513417 4.043231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880618 -1.093200 0.186082 2 1 0 -0.976835 -1.146474 1.285648 3 1 0 -1.428694 -1.964007 -0.216129 4 6 0 -1.527540 0.204034 -0.325562 5 1 0 -2.633586 0.087484 -0.367888 6 1 0 -1.229996 0.361949 -1.392800 7 6 0 -1.160028 1.382690 0.445883 8 6 0 0.602307 -1.192818 -0.213833 9 1 0 1.004609 -2.166193 0.114086 10 1 0 0.694756 -1.176722 -1.316034 11 6 0 1.445202 -0.054642 0.383742 12 1 0 2.387450 -0.450760 0.805272 13 1 0 0.901942 0.372608 1.286514 14 6 0 1.610127 1.084268 -0.494553 15 1 0 2.370686 1.796471 -0.209495 16 1 0 -1.627030 2.303654 0.120273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7429043 3.1749404 2.1842482 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6199667349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001241 0.004524 -0.011420 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255653413143 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0124 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 0.000756810 0.000467894 0.002283449 2 1 0.000139690 0.000473192 -0.000984063 3 1 -0.000669044 0.000021315 0.000125955 4 6 0.001263895 -0.000500415 -0.002605686 5 1 -0.000721770 -0.000064135 0.000432045 6 1 0.000483974 -0.000414696 0.000802714 7 6 -0.002429054 -0.000001392 0.000129161 8 6 0.000257084 -0.001587317 -0.001909143 9 1 -0.000572815 0.001071013 -0.000093131 10 1 -0.000403040 -0.000518127 0.000787831 11 6 0.002298466 0.000810889 0.000576860 12 1 -0.000308096 0.001433853 -0.000155893 13 1 -0.000455517 0.000153594 0.000757267 14 6 -0.002117839 -0.001546717 -0.001222496 15 1 0.001217670 0.000602676 0.000596714 16 1 0.001259586 -0.000401626 0.000478417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605686 RMS 0.001066224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433115 RMS 0.000517672 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.33D-04 DEPred=-4.15D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 2.6472D+00 1.5599D+00 Trust test= 1.28D+00 RLast= 5.20D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00432 0.00492 0.01011 0.01299 Eigenvalues --- 0.02786 0.03012 0.03787 0.03951 0.04246 Eigenvalues --- 0.04691 0.05127 0.05614 0.06557 0.06840 Eigenvalues --- 0.07920 0.08211 0.08432 0.08832 0.09108 Eigenvalues --- 0.09609 0.09897 0.11958 0.12379 0.13955 Eigenvalues --- 0.16209 0.21521 0.25793 0.27593 0.28569 Eigenvalues --- 0.30666 0.32696 0.34696 0.36254 0.37174 Eigenvalues --- 0.37230 0.37230 0.37233 0.37244 0.37306 Eigenvalues --- 0.37982 0.38869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.14353381D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47907 -0.76677 0.28769 Iteration 1 RMS(Cart)= 0.03876042 RMS(Int)= 0.00105298 Iteration 2 RMS(Cart)= 0.00118594 RMS(Int)= 0.00042427 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00042427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08825 0.00109 0.00014 0.00223 0.00238 2.09062 R2 2.08767 0.00066 -0.00059 0.00150 0.00092 2.08859 R3 2.90496 0.00084 -0.00082 0.00510 0.00401 2.90897 R4 2.90854 -0.00074 0.00204 -0.00418 -0.00202 2.90652 R5 2.10322 0.00016 0.00241 -0.00015 0.00226 2.10548 R6 2.11486 0.00090 -0.00154 0.00285 0.00131 2.11617 R7 2.75111 -0.00098 -0.00074 -0.00261 -0.00306 2.74805 R8 5.55696 0.00039 -0.00144 0.01615 0.01452 5.57148 R9 2.04605 0.00095 -0.00242 0.00281 0.00039 2.04644 R10 2.08456 0.00121 0.00021 0.00289 0.00309 2.08766 R11 2.09039 0.00100 -0.00061 0.00201 0.00140 2.09180 R12 2.90490 0.00050 -0.00193 0.00718 0.00507 2.90998 R13 2.08935 0.00131 0.00213 0.00346 0.00559 2.09494 R14 2.14854 -0.00088 -0.00146 -0.00164 -0.00310 2.14543 R15 2.73568 -0.00013 -0.00152 0.00239 0.00129 2.73697 R16 2.04138 0.00143 0.00083 0.00324 0.00407 2.04544 A1 1.85570 0.00004 0.00237 -0.00110 0.00112 1.85683 A2 1.91264 -0.00019 -0.00046 -0.00058 -0.00097 1.91167 A3 1.91698 0.00013 0.00029 -0.00228 -0.00153 1.91545 A4 1.91263 0.00004 0.00035 0.00178 0.00269 1.91532 A5 1.90962 -0.00037 0.00021 -0.00324 -0.00291 1.90671 A6 1.95369 0.00033 -0.00252 0.00509 0.00158 1.95527 A7 1.92037 -0.00015 0.00060 0.00073 0.00187 1.92225 A8 1.90137 0.00002 -0.00109 0.00136 0.00000 1.90137 A9 1.98297 0.00002 -0.00531 -0.00211 -0.00773 1.97524 A10 1.81597 -0.00007 0.00142 -0.00192 -0.00058 1.81539 A11 1.93457 0.00063 -0.00006 0.00703 0.00691 1.94148 A12 1.90072 -0.00047 0.00505 -0.00524 0.00004 1.90076 A13 1.55698 -0.00029 -0.02848 -0.01899 -0.04838 1.50860 A14 2.00470 0.00030 0.00144 0.00755 0.00711 2.01180 A15 1.97846 -0.00025 -0.02805 -0.02087 -0.04860 1.92986 A16 1.90843 0.00000 -0.00131 -0.00307 -0.00429 1.90414 A17 1.91609 -0.00042 0.00092 -0.00418 -0.00295 1.91314 A18 1.95992 0.00055 -0.00034 0.00763 0.00658 1.96650 A19 1.85309 0.00010 0.00269 -0.00121 0.00137 1.85446 A20 1.91538 -0.00028 -0.00148 -0.00169 -0.00269 1.91269 A21 1.90788 0.00002 -0.00032 0.00201 0.00166 1.90955 A22 1.92862 0.00014 -0.00174 -0.00125 -0.00274 1.92588 A23 1.90171 -0.00007 -0.00142 -0.00107 -0.00276 1.89895 A24 1.99229 -0.00111 -0.00158 -0.00320 -0.00477 1.98752 A25 1.81225 -0.00018 0.00135 -0.00204 -0.00072 1.81153 A26 1.99993 0.00108 -0.00386 0.00761 0.00358 2.00350 A27 1.81371 0.00018 0.00836 -0.00033 0.00816 1.82187 A28 1.34743 0.00067 0.00018 0.00882 0.00886 1.35629 A29 2.02506 -0.00032 -0.00053 0.00204 0.00158 2.02663 A30 3.37249 0.00035 -0.00036 0.01086 0.01043 3.38292 A31 4.21934 -0.00051 -0.01620 -0.01290 -0.02947 4.18987 D1 -1.37921 -0.00028 -0.02612 -0.02367 -0.04999 -1.42920 D2 2.92358 -0.00013 -0.02756 -0.02252 -0.05029 2.87329 D3 0.80140 0.00044 -0.02967 -0.01537 -0.04518 0.75623 D4 0.65081 -0.00032 -0.02329 -0.02431 -0.04765 0.60316 D5 -1.32958 -0.00017 -0.02473 -0.02315 -0.04795 -1.37754 D6 2.83142 0.00041 -0.02684 -0.01600 -0.04284 2.78858 D7 2.77272 -0.00053 -0.02447 -0.02380 -0.04842 2.72430 D8 0.79233 -0.00039 -0.02591 -0.02264 -0.04873 0.74360 D9 -1.32985 0.00019 -0.02802 -0.01549 -0.04362 -1.37347 D10 1.07918 -0.00002 -0.02411 -0.01646 -0.04060 1.03858 D11 3.10561 -0.00014 -0.02109 -0.02206 -0.04305 3.06255 D12 -1.05128 -0.00004 -0.02108 -0.01727 -0.03855 -1.08982 D13 -0.95160 0.00007 -0.02724 -0.01197 -0.03940 -0.99100 D14 1.07483 -0.00005 -0.02423 -0.01756 -0.04186 1.03298 D15 -3.08205 0.00005 -0.02421 -0.01277 -0.03735 -3.11940 D16 -3.07524 0.00005 -0.02615 -0.01535 -0.04183 -3.11708 D17 -1.04881 -0.00006 -0.02314 -0.02095 -0.04429 -1.09310 D18 1.07749 0.00004 -0.02312 -0.01615 -0.03979 1.03770 D19 1.15495 -0.00030 0.03723 0.01799 0.05436 1.20931 D20 -3.11229 -0.00067 -0.00872 -0.01349 -0.02259 -3.13488 D21 -2.95526 0.00000 0.03406 0.02292 0.05640 -2.89886 D22 -0.93931 -0.00037 -0.01189 -0.00855 -0.02055 -0.95987 D23 -0.96759 0.00000 0.03848 0.02146 0.05949 -0.90810 D24 1.04836 -0.00037 -0.00747 -0.01002 -0.01746 1.03089 D25 -1.20665 -0.00084 -0.03069 -0.01854 -0.04814 -1.25479 D26 3.03672 -0.00098 -0.01200 -0.01361 -0.02741 3.00930 D27 2.35546 -0.00003 0.03146 0.02247 0.05381 2.40928 D28 0.37491 0.00015 0.03158 0.02617 0.05766 0.43257 D29 -1.64344 0.00062 0.02296 0.02920 0.05216 -1.59128 D30 0.22897 -0.00021 0.03442 0.02242 0.05674 0.28571 D31 -1.75159 -0.00003 0.03454 0.02612 0.06059 -1.69100 D32 2.51325 0.00045 0.02592 0.02915 0.05508 2.56834 D33 -1.79675 -0.00019 0.03217 0.02369 0.05567 -1.74108 D34 2.50588 -0.00001 0.03229 0.02739 0.05952 2.56540 D35 0.48754 0.00047 0.02367 0.03042 0.05401 0.54155 D36 1.31347 -0.00068 0.00860 -0.00807 -0.00016 1.31331 D37 -2.90587 -0.00017 0.02479 0.00484 0.02930 -2.87657 D38 -2.72089 -0.00052 0.00085 -0.00573 -0.00528 -2.72617 D39 -0.65704 -0.00001 0.01705 0.00717 0.02419 -0.63285 D40 -0.75564 -0.00013 0.00569 -0.00487 0.00046 -0.75518 D41 1.30820 0.00038 0.02189 0.00804 0.02993 1.33813 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.139250 0.001800 NO RMS Displacement 0.039006 0.001200 NO Predicted change in Energy=-1.497428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066811 2.258496 0.004293 2 1 0 -2.887060 2.809146 -0.938255 3 1 0 -4.153878 2.064104 0.049431 4 6 0 -2.300734 0.923626 -0.025429 5 1 0 -2.880702 0.161127 -0.594299 6 1 0 -2.253234 0.508595 1.013563 7 6 0 -0.948171 1.051494 -0.544015 8 6 0 -2.657769 3.131828 1.202466 9 1 0 -3.252547 4.062719 1.191019 10 1 0 -2.913853 2.612148 2.145679 11 6 0 -1.157254 3.477832 1.199950 12 1 0 -1.006071 4.539576 1.480704 13 1 0 -0.770666 3.422047 0.133940 14 6 0 -0.336715 2.533778 1.930140 15 1 0 0.666278 2.861315 2.171634 16 1 0 -0.380213 0.130413 -0.586018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106310 0.000000 3 H 1.105233 1.770717 0.000000 4 C 1.539362 2.175365 2.177255 0.000000 5 H 2.189043 2.670272 2.378380 1.114172 0.000000 6 H 2.177771 3.082833 2.638486 1.119827 1.760588 7 C 2.499227 2.646518 3.413813 1.454204 2.128370 8 C 1.538064 2.177012 2.169761 2.551735 3.478954 9 H 2.167495 2.497765 2.471857 3.498513 4.306744 10 H 2.175776 3.090336 2.496452 2.817931 3.676423 11 C 2.561793 2.830422 3.507432 3.055007 4.146099 12 H 3.410244 3.519072 4.252669 4.125491 5.195256 13 H 2.577390 2.450382 3.646543 2.934044 3.951732 14 C 3.352327 3.848088 4.281168 3.205341 4.298155 15 H 4.358522 4.722323 5.326650 4.169518 5.246185 16 H 3.477789 3.685643 4.287600 2.152173 2.500691 6 7 8 9 10 6 H 0.000000 7 C 2.103326 0.000000 8 C 2.660955 3.209472 0.000000 9 H 3.696202 4.169888 1.104740 0.000000 10 H 2.478516 3.678859 1.106932 1.769250 0.000000 11 C 3.170533 2.995370 1.539894 2.175415 2.174730 12 H 4.245284 4.033553 2.187985 2.314728 2.792275 13 H 3.385254 2.471973 2.187951 2.772654 3.048980 14 C 2.935051 2.948302 2.504889 3.374321 2.587323 15 H 3.924279 3.640967 3.473004 4.214519 3.588885 16 H 2.491965 1.082927 4.170663 5.183743 4.476663 11 12 13 14 15 11 C 0.000000 12 H 1.108593 0.000000 13 H 1.135314 1.765802 0.000000 14 C 1.448344 2.161771 2.050286 0.000000 15 H 2.156277 2.467933 2.555665 1.082402 0.000000 16 H 3.872814 4.909557 3.391998 3.479814 4.019653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860677 -1.107655 0.171536 2 1 0 -0.981909 -1.168948 1.269474 3 1 0 -1.388623 -1.982458 -0.249811 4 6 0 -1.508289 0.189372 -0.346107 5 1 0 -2.607211 0.048731 -0.464309 6 1 0 -1.146471 0.385793 -1.387510 7 6 0 -1.211458 1.347270 0.482067 8 6 0 0.631381 -1.192451 -0.192075 9 1 0 1.040032 -2.149425 0.178946 10 1 0 0.744971 -1.213128 -1.292968 11 6 0 1.450335 -0.023014 0.384989 12 1 0 2.415878 -0.390198 0.787333 13 1 0 0.913455 0.383824 1.298872 14 6 0 1.556620 1.114059 -0.505779 15 1 0 2.318562 1.842443 -0.259822 16 1 0 -1.656158 2.277880 0.152009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7147322 3.1906615 2.1966187 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6364989302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000660 0.001866 -0.010339 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255447880029 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0124 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 0.001103348 -0.000245721 0.001409438 2 1 0.000048709 0.000006550 -0.000617119 3 1 -0.000279342 -0.000161184 -0.000077716 4 6 -0.000206706 0.000211254 -0.002842269 5 1 -0.000004302 0.000614871 0.000778000 6 1 0.000457883 -0.000304126 0.000735956 7 6 -0.001416796 -0.000089310 0.000671243 8 6 0.000715274 -0.000762717 -0.001165616 9 1 -0.000077322 0.000599089 0.000163857 10 1 0.000037865 -0.000058775 0.000511672 11 6 0.000729411 0.000892731 0.001275214 12 1 -0.000413241 -0.000069609 -0.000316840 13 1 -0.000236015 -0.000206542 0.000538469 14 6 -0.001292508 -0.000411712 -0.001391508 15 1 0.000206596 0.000356135 0.000213765 16 1 0.000627147 -0.000370933 0.000113455 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842269 RMS 0.000756661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967530 RMS 0.000349764 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.06D-04 DEPred=-1.50D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 2.6472D+00 8.8155D-01 Trust test= 1.37D+00 RLast= 2.94D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00435 0.00453 0.01027 0.01352 Eigenvalues --- 0.02729 0.03028 0.03866 0.03916 0.04331 Eigenvalues --- 0.04629 0.04780 0.05637 0.06157 0.06539 Eigenvalues --- 0.07887 0.08240 0.08572 0.08797 0.09126 Eigenvalues --- 0.09454 0.09617 0.11338 0.12292 0.13984 Eigenvalues --- 0.16121 0.20825 0.25575 0.27535 0.28577 Eigenvalues --- 0.31200 0.33120 0.34187 0.36024 0.37207 Eigenvalues --- 0.37230 0.37231 0.37237 0.37294 0.37522 Eigenvalues --- 0.38234 0.38658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.01011449D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48807 -0.34953 -0.66425 0.52571 Iteration 1 RMS(Cart)= 0.01432604 RMS(Int)= 0.00077003 Iteration 2 RMS(Cart)= 0.00020511 RMS(Int)= 0.00074266 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00074266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09062 0.00054 0.00285 -0.00021 0.00264 2.09326 R2 2.08859 0.00030 0.00151 0.00013 0.00164 2.09023 R3 2.90897 -0.00059 0.00028 -0.00175 -0.00119 2.90779 R4 2.90652 -0.00014 -0.00303 0.00007 -0.00301 2.90351 R5 2.10548 -0.00082 0.00025 -0.00315 -0.00289 2.10259 R6 2.11617 0.00081 0.00255 0.00177 0.00432 2.12048 R7 2.74805 -0.00097 -0.00066 -0.00331 -0.00406 2.74399 R8 5.57148 0.00008 0.01019 0.00549 0.01576 5.58724 R9 2.04644 0.00064 0.00328 -0.00012 0.00316 2.04959 R10 2.08766 0.00054 0.00333 -0.00018 0.00315 2.09081 R11 2.09180 0.00045 0.00250 -0.00033 0.00217 2.09397 R12 2.90998 -0.00095 0.00023 -0.00141 -0.00116 2.90882 R13 2.09494 -0.00020 0.00332 -0.00262 0.00071 2.09564 R14 2.14543 -0.00058 -0.00273 0.00003 -0.00270 2.14273 R15 2.73697 -0.00091 -0.00103 -0.00218 -0.00357 2.73341 R16 2.04544 0.00035 0.00377 -0.00128 0.00250 2.04794 A1 1.85683 0.00003 -0.00132 -0.00054 -0.00160 1.85523 A2 1.91167 -0.00029 -0.00251 -0.00122 -0.00396 1.90771 A3 1.91545 0.00021 0.00277 -0.00050 0.00190 1.91735 A4 1.91532 -0.00017 -0.00020 -0.00088 -0.00173 1.91359 A5 1.90671 -0.00015 -0.00203 0.00146 -0.00116 1.90554 A6 1.95527 0.00035 0.00296 0.00157 0.00613 1.96141 A7 1.92225 -0.00015 -0.00008 0.00061 0.00006 1.92231 A8 1.90137 -0.00004 -0.00138 0.00051 -0.00084 1.90052 A9 1.97524 0.00020 -0.00360 0.00211 -0.00039 1.97486 A10 1.81539 0.00001 -0.00214 0.00004 -0.00203 1.81336 A11 1.94148 0.00037 0.01145 0.00013 0.01122 1.95270 A12 1.90076 -0.00042 -0.00464 -0.00365 -0.00861 1.89215 A13 1.50860 -0.00034 -0.01220 -0.00770 -0.01678 1.49182 A14 2.01180 0.00020 -0.00105 0.00309 0.00495 2.01675 A15 1.92986 0.00015 -0.00927 -0.00745 -0.01684 1.91302 A16 1.90414 0.00018 -0.00063 0.00194 0.00089 1.90503 A17 1.91314 -0.00001 -0.00046 0.00139 0.00035 1.91349 A18 1.96650 0.00029 0.00519 -0.00054 0.00634 1.97284 A19 1.85446 0.00002 -0.00092 -0.00047 -0.00114 1.85332 A20 1.91269 -0.00028 -0.00287 -0.00108 -0.00461 1.90808 A21 1.90955 -0.00021 -0.00073 -0.00123 -0.00229 1.90726 A22 1.92588 -0.00004 -0.00149 -0.00011 -0.00193 1.92395 A23 1.89895 0.00001 -0.00350 -0.00007 -0.00302 1.89593 A24 1.98752 -0.00059 -0.00599 0.00109 -0.00475 1.98277 A25 1.81153 0.00000 -0.00059 0.00131 0.00059 1.81212 A26 2.00350 0.00073 0.00844 0.00201 0.01048 2.01398 A27 1.82187 -0.00007 0.00305 -0.00460 -0.00163 1.82023 A28 1.35629 0.00052 0.00734 0.00445 0.01227 1.36856 A29 2.02663 -0.00044 0.00073 -0.00232 -0.00183 2.02480 A30 3.38292 0.00008 0.00807 0.00213 0.01044 3.39336 A31 4.18987 -0.00027 -0.03781 0.00293 -0.03437 4.15551 D1 -1.42920 -0.00010 -0.01371 -0.01106 -0.02461 -1.45380 D2 2.87329 -0.00001 -0.01041 -0.01171 -0.02176 2.85153 D3 0.75623 0.00042 -0.00104 -0.00883 -0.00998 0.74625 D4 0.60316 -0.00034 -0.01676 -0.01293 -0.02979 0.57337 D5 -1.37754 -0.00024 -0.01346 -0.01358 -0.02695 -1.40449 D6 2.78858 0.00018 -0.00409 -0.01069 -0.01516 2.77342 D7 2.72430 -0.00040 -0.01752 -0.01064 -0.02837 2.69593 D8 0.74360 -0.00031 -0.01422 -0.01129 -0.02552 0.71808 D9 -1.37347 0.00012 -0.00484 -0.00840 -0.01374 -1.38720 D10 1.03858 -0.00004 -0.00661 -0.00292 -0.00953 1.02905 D11 3.06255 0.00008 -0.00834 -0.00162 -0.01020 3.05235 D12 -1.08982 0.00000 -0.00607 -0.00256 -0.00854 -1.09837 D13 -0.99100 -0.00010 -0.00541 -0.00283 -0.00802 -0.99901 D14 1.03298 0.00002 -0.00714 -0.00152 -0.00869 1.02429 D15 -3.11940 -0.00006 -0.00487 -0.00247 -0.00703 -3.12643 D16 -3.11708 -0.00002 -0.00571 -0.00376 -0.00908 -3.12616 D17 -1.09310 0.00010 -0.00743 -0.00246 -0.00975 -1.10285 D18 1.03770 0.00001 -0.00516 -0.00340 -0.00809 1.02961 D19 1.20931 -0.00039 0.00309 0.00473 0.00885 1.21816 D20 -3.13488 -0.00037 -0.01108 -0.00690 -0.01744 3.13086 D21 -2.89886 -0.00015 0.00990 0.00727 0.01757 -2.88129 D22 -0.95987 -0.00012 -0.00427 -0.00437 -0.00872 -0.96859 D23 -0.90810 -0.00018 0.01062 0.00527 0.01623 -0.89187 D24 1.03089 -0.00015 -0.00355 -0.00636 -0.01006 1.02083 D25 -1.25479 -0.00022 -0.00679 -0.00065 -0.01015 -1.26493 D26 3.00930 -0.00033 -0.01016 -0.00016 -0.00757 3.00174 D27 2.40928 -0.00003 0.01122 0.00526 0.01656 2.42584 D28 0.43257 -0.00001 0.01467 0.00379 0.01853 0.45110 D29 -1.59128 0.00042 0.01654 0.00892 0.02533 -1.56596 D30 0.28571 -0.00026 0.01051 0.00391 0.01443 0.30013 D31 -1.69100 -0.00024 0.01396 0.00245 0.01640 -1.67460 D32 2.56834 0.00020 0.01582 0.00758 0.02319 2.59153 D33 -1.74108 -0.00001 0.01361 0.00579 0.01967 -1.72140 D34 2.56540 0.00001 0.01706 0.00433 0.02165 2.58705 D35 0.54155 0.00045 0.01892 0.00946 0.02844 0.56999 D36 1.31331 -0.00035 -0.00935 -0.00256 -0.01091 1.30239 D37 -2.87657 -0.00007 0.02846 -0.00549 0.02345 -2.85311 D38 -2.72617 -0.00029 -0.00901 0.00019 -0.00840 -2.73456 D39 -0.63285 -0.00002 0.02880 -0.00274 0.02597 -0.60688 D40 -0.75518 0.00001 -0.00422 -0.00010 -0.00370 -0.75888 D41 1.33813 0.00028 0.03359 -0.00303 0.03066 1.36879 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.056428 0.001800 NO RMS Displacement 0.014363 0.001200 NO Predicted change in Energy=-6.200852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063947 2.255889 0.004847 2 1 0 -2.888800 2.801938 -0.942870 3 1 0 -4.151408 2.059633 0.053580 4 6 0 -2.298529 0.921438 -0.028037 5 1 0 -2.893503 0.151728 -0.567965 6 1 0 -2.223374 0.519854 1.017053 7 6 0 -0.956803 1.046083 -0.569058 8 6 0 -2.655787 3.135199 1.196887 9 1 0 -3.247401 4.069952 1.177758 10 1 0 -2.917591 2.623247 2.144095 11 6 0 -1.156016 3.481640 1.204158 12 1 0 -1.008494 4.541024 1.496990 13 1 0 -0.769139 3.438479 0.139189 14 6 0 -0.343288 2.521714 1.918479 15 1 0 0.652749 2.851090 2.190277 16 1 0 -0.378071 0.129335 -0.600578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107706 0.000000 3 H 1.106102 1.771471 0.000000 4 C 1.538735 2.172928 2.176076 0.000000 5 H 2.187386 2.676600 2.368279 1.112641 0.000000 6 H 2.178289 3.080909 2.648871 1.122110 1.759793 7 C 2.496608 2.637304 3.408880 1.452057 2.133232 8 C 1.536470 2.178053 2.168150 2.555153 3.474523 9 H 2.167995 2.496701 2.474345 3.502490 4.304099 10 H 2.175490 3.092267 2.492031 2.827994 3.669367 11 C 2.565349 2.841525 3.509744 3.062396 4.153022 12 H 3.416609 3.537356 4.256599 4.134162 5.204154 13 H 2.585094 2.463534 3.653530 2.949998 3.976898 14 C 3.336860 3.839984 4.265341 3.189479 4.278181 15 H 4.352494 4.728805 5.317124 4.165876 5.241218 16 H 3.478894 3.682898 4.288595 2.154853 2.515744 6 7 8 9 10 6 H 0.000000 7 C 2.096871 0.000000 8 C 2.656945 3.220173 0.000000 9 H 3.698332 4.176361 1.106407 0.000000 10 H 2.485241 3.700451 1.108080 1.770745 0.000000 11 C 3.153797 3.019258 1.539282 2.172718 2.173354 12 H 4.228012 4.060276 2.186316 2.310091 2.782313 13 H 3.376953 2.502077 2.184066 2.760284 3.049606 14 C 2.890456 2.956642 2.498942 3.373363 2.586164 15 H 3.883710 3.669147 3.466116 4.209750 3.577901 16 H 2.484830 1.084598 4.177810 5.188835 4.494663 11 12 13 14 15 11 C 0.000000 12 H 1.108967 0.000000 13 H 1.133885 1.765367 0.000000 14 C 1.446457 2.167433 2.046382 0.000000 15 H 2.154450 2.469059 2.563933 1.083723 0.000000 16 H 3.885900 4.925467 3.413301 3.474239 4.032297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842915 -1.115116 0.166867 2 1 0 -0.973167 -1.179672 1.264993 3 1 0 -1.358132 -1.996325 -0.259143 4 6 0 -1.508264 0.172687 -0.349447 5 1 0 -2.598124 0.006944 -0.500126 6 1 0 -1.123889 0.391969 -1.380612 7 6 0 -1.247679 1.326885 0.492213 8 6 0 0.650793 -1.184041 -0.186439 9 1 0 1.070370 -2.134323 0.194423 10 1 0 0.772061 -1.212128 -1.287504 11 6 0 1.459677 -0.005192 0.384008 12 1 0 2.433577 -0.362370 0.776119 13 1 0 0.925719 0.389331 1.303212 14 6 0 1.529006 1.133711 -0.504997 15 1 0 2.298245 1.864005 -0.282745 16 1 0 -1.690368 2.258969 0.158150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7217284 3.1819195 2.1957354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6227907348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000549 0.000374 -0.007287 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255370355594 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0124 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 0.000273871 -0.000018140 -0.000078741 2 1 -0.000025339 0.000030482 -0.000033965 3 1 -0.000026514 -0.000006311 -0.000064150 4 6 -0.000425878 -0.000041480 -0.000621837 5 1 0.000182977 0.000261484 0.000287263 6 1 0.000172300 -0.000098850 0.000382418 7 6 0.000348771 -0.000255306 0.000276260 8 6 -0.000350926 -0.000002857 0.000053852 9 1 -0.000025220 -0.000096427 0.000057110 10 1 -0.000014370 0.000084423 0.000030772 11 6 -0.000399379 0.001203735 0.000384421 12 1 -0.000093143 -0.000475237 -0.000114506 13 1 0.000201720 -0.000262282 -0.000240363 14 6 0.000553093 -0.000457699 -0.000323249 15 1 -0.000136433 -0.000067740 0.000100313 16 1 -0.000235531 0.000202204 -0.000095597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203735 RMS 0.000301712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535235 RMS 0.000130565 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.75D-05 DEPred=-6.20D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.6472D+00 3.7769D-01 Trust test= 1.25D+00 RLast= 1.26D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00406 0.00441 0.01024 0.01402 Eigenvalues --- 0.02618 0.03015 0.03636 0.03936 0.04330 Eigenvalues --- 0.04419 0.04714 0.05641 0.06201 0.06588 Eigenvalues --- 0.07856 0.08300 0.08531 0.08744 0.09116 Eigenvalues --- 0.09581 0.09644 0.11271 0.12345 0.14164 Eigenvalues --- 0.16070 0.20859 0.25886 0.27536 0.28532 Eigenvalues --- 0.31245 0.33634 0.34301 0.36295 0.37207 Eigenvalues --- 0.37230 0.37231 0.37247 0.37310 0.37839 Eigenvalues --- 0.38333 0.38863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.77282427D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91314 0.24843 -0.14494 -0.12904 0.11240 Iteration 1 RMS(Cart)= 0.00571408 RMS(Int)= 0.00016851 Iteration 2 RMS(Cart)= 0.00004197 RMS(Int)= 0.00016400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09326 0.00004 0.00054 -0.00006 0.00048 2.09374 R2 2.09023 0.00002 0.00027 -0.00002 0.00025 2.09048 R3 2.90779 -0.00001 0.00039 -0.00081 -0.00036 2.90742 R4 2.90351 0.00002 -0.00060 0.00017 -0.00044 2.90307 R5 2.10259 -0.00042 0.00034 -0.00166 -0.00132 2.10126 R6 2.12048 0.00040 0.00033 0.00115 0.00148 2.12196 R7 2.74399 0.00002 0.00007 -0.00062 -0.00055 2.74344 R8 5.58724 -0.00018 0.00174 -0.00282 -0.00107 5.58617 R9 2.04959 -0.00029 0.00058 -0.00092 -0.00033 2.04926 R10 2.09081 -0.00007 0.00064 -0.00029 0.00035 2.09115 R11 2.09397 -0.00001 0.00048 -0.00024 0.00024 2.09421 R12 2.90882 0.00019 0.00046 0.00055 0.00101 2.90983 R13 2.09564 -0.00050 0.00091 -0.00176 -0.00085 2.09479 R14 2.14273 0.00030 -0.00050 0.00063 0.00013 2.14286 R15 2.73341 0.00054 0.00018 0.00171 0.00183 2.73524 R16 2.04794 -0.00012 0.00083 -0.00065 0.00018 2.04812 A1 1.85523 -0.00001 -0.00019 -0.00026 -0.00039 1.85484 A2 1.90771 0.00000 -0.00027 0.00026 -0.00007 1.90763 A3 1.91735 0.00003 0.00039 0.00030 0.00062 1.91796 A4 1.91359 -0.00004 0.00022 -0.00018 -0.00009 1.91350 A5 1.90554 -0.00005 -0.00052 0.00068 0.00002 1.90556 A6 1.96141 0.00006 0.00031 -0.00076 -0.00010 1.96131 A7 1.92231 -0.00008 0.00005 0.00084 0.00079 1.92310 A8 1.90052 0.00005 -0.00021 -0.00009 -0.00031 1.90021 A9 1.97486 0.00011 -0.00100 0.00018 -0.00059 1.97426 A10 1.81336 0.00002 -0.00039 0.00024 -0.00013 1.81323 A11 1.95270 -0.00001 0.00201 0.00072 0.00265 1.95535 A12 1.89215 -0.00010 -0.00049 -0.00198 -0.00252 1.88962 A13 1.49182 0.00000 -0.00280 -0.00383 -0.00591 1.48591 A14 2.01675 0.00003 -0.00037 0.00031 0.00057 2.01732 A15 1.91302 0.00004 -0.00214 -0.00157 -0.00372 1.90930 A16 1.90503 0.00005 -0.00039 0.00066 0.00017 1.90520 A17 1.91349 0.00007 -0.00031 0.00105 0.00061 1.91410 A18 1.97284 -0.00016 0.00098 -0.00161 -0.00025 1.97259 A19 1.85332 -0.00007 -0.00013 -0.00051 -0.00059 1.85273 A20 1.90808 0.00008 -0.00035 0.00048 0.00000 1.90808 A21 1.90726 0.00003 0.00012 0.00000 0.00003 1.90729 A22 1.92395 -0.00004 -0.00025 0.00030 -0.00002 1.92394 A23 1.89593 0.00008 -0.00063 -0.00037 -0.00089 1.89504 A24 1.98277 0.00001 -0.00115 0.00140 0.00027 1.98305 A25 1.81212 0.00008 -0.00027 0.00118 0.00088 1.81299 A26 2.01398 0.00009 0.00134 0.00064 0.00198 2.01597 A27 1.82023 -0.00022 0.00097 -0.00350 -0.00254 1.81769 A28 1.36856 0.00007 0.00106 0.00308 0.00425 1.37280 A29 2.02480 0.00005 0.00042 0.00023 0.00060 2.02540 A30 3.39336 0.00012 0.00148 0.00331 0.00485 3.39821 A31 4.15551 -0.00004 -0.00668 -0.01094 -0.01751 4.13800 D1 -1.45380 -0.00001 -0.00263 -0.00924 -0.01183 -1.46563 D2 2.85153 -0.00002 -0.00208 -0.00992 -0.01192 2.83961 D3 0.74625 0.00000 -0.00062 -0.00747 -0.00812 0.73813 D4 0.57337 -0.00005 -0.00286 -0.00951 -0.01239 0.56098 D5 -1.40449 -0.00006 -0.00231 -0.01019 -0.01248 -1.41697 D6 2.77342 -0.00004 -0.00085 -0.00774 -0.00868 2.76474 D7 2.69593 -0.00010 -0.00316 -0.00928 -0.01250 2.68344 D8 0.71808 -0.00011 -0.00261 -0.00996 -0.01259 0.70549 D9 -1.38720 -0.00008 -0.00115 -0.00751 -0.00879 -1.39599 D10 1.02905 -0.00001 -0.00190 0.00032 -0.00159 1.02746 D11 3.05235 -0.00002 -0.00246 0.00066 -0.00185 3.05050 D12 -1.09837 -0.00004 -0.00186 0.00031 -0.00154 -1.09991 D13 -0.99901 0.00002 -0.00160 0.00008 -0.00147 -1.00048 D14 1.02429 0.00000 -0.00215 0.00043 -0.00174 1.02255 D15 -3.12643 -0.00002 -0.00155 0.00007 -0.00143 -3.12786 D16 -3.12616 0.00006 -0.00172 0.00034 -0.00131 -3.12747 D17 -1.10285 0.00005 -0.00228 0.00068 -0.00158 -1.10443 D18 1.02961 0.00002 -0.00168 0.00033 -0.00126 1.02835 D19 1.21816 0.00005 0.00139 0.00482 0.00643 1.22459 D20 3.13086 0.00010 -0.00187 0.00127 -0.00048 3.13038 D21 -2.88129 0.00002 0.00241 0.00668 0.00917 -2.87212 D22 -0.96859 0.00008 -0.00085 0.00313 0.00225 -0.96633 D23 -0.89187 -0.00001 0.00270 0.00620 0.00896 -0.88291 D24 1.02083 0.00004 -0.00056 0.00265 0.00205 1.02288 D25 -1.26493 0.00015 -0.00204 0.00070 -0.00194 -1.26687 D26 3.00174 0.00011 -0.00264 0.00187 -0.00017 3.00157 D27 2.42584 0.00003 0.00276 0.00305 0.00582 2.43166 D28 0.45110 -0.00008 0.00357 0.00169 0.00527 0.45637 D29 -1.56596 0.00013 0.00342 0.00544 0.00883 -1.55713 D30 0.30013 0.00002 0.00283 0.00294 0.00577 0.30591 D31 -1.67460 -0.00010 0.00364 0.00158 0.00522 -1.66938 D32 2.59153 0.00011 0.00349 0.00534 0.00877 2.60030 D33 -1.72140 0.00003 0.00311 0.00329 0.00646 -1.71494 D34 2.58705 -0.00008 0.00392 0.00193 0.00591 2.59296 D35 0.56999 0.00013 0.00377 0.00568 0.00946 0.57946 D36 1.30239 -0.00001 -0.00150 -0.00202 -0.00331 1.29909 D37 -2.85311 0.00003 0.00518 0.00892 0.01420 -2.83891 D38 -2.73456 0.00002 -0.00164 0.00036 -0.00120 -2.73576 D39 -0.60688 0.00007 0.00504 0.01130 0.01631 -0.59057 D40 -0.75888 0.00002 -0.00082 -0.00009 -0.00078 -0.75966 D41 1.36879 0.00006 0.00586 0.01085 0.01673 1.38553 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.024276 0.001800 NO RMS Displacement 0.005725 0.001200 NO Predicted change in Energy=-9.538014D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063204 2.255818 0.003889 2 1 0 -2.887723 2.800872 -0.944634 3 1 0 -4.150725 2.058899 0.051651 4 6 0 -2.297124 0.921920 -0.026923 5 1 0 -2.895632 0.147834 -0.555119 6 1 0 -2.211559 0.527888 1.021077 7 6 0 -0.959410 1.045482 -0.577264 8 6 0 -2.656863 3.136168 1.195485 9 1 0 -3.247955 4.071426 1.174319 10 1 0 -2.920738 2.626043 2.143254 11 6 0 -1.156366 3.481797 1.204802 12 1 0 -1.008387 4.539343 1.502302 13 1 0 -0.769927 3.442345 0.139457 14 6 0 -0.343083 2.515706 1.912107 15 1 0 0.648468 2.846839 2.198179 16 1 0 -0.379172 0.129862 -0.607779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107959 0.000000 3 H 1.106237 1.771519 0.000000 4 C 1.538542 2.172893 2.175944 0.000000 5 H 2.187274 2.681492 2.365501 1.111941 0.000000 6 H 2.178466 3.080207 2.654081 1.122892 1.759770 7 C 2.495716 2.633391 3.406910 1.451765 2.134296 8 C 1.536239 2.178492 2.168060 2.554719 3.471565 9 H 2.168057 2.496805 2.475003 3.502349 4.302285 10 H 2.175833 3.093010 2.491851 2.828886 3.663791 11 C 2.565394 2.842768 3.510068 3.061281 4.151828 12 H 3.417894 3.541424 4.258084 4.133415 5.203847 13 H 2.585603 2.464102 3.653960 2.951703 3.981816 14 C 3.332851 3.836337 4.262406 3.180922 4.267262 15 H 4.352095 4.731177 5.316078 4.163280 5.236977 16 H 3.478197 3.679755 4.287265 2.154829 2.517076 6 7 8 9 10 6 H 0.000000 7 C 2.095345 0.000000 8 C 2.651762 3.224120 0.000000 9 H 3.695168 4.178733 1.106591 0.000000 10 H 2.482835 3.707586 1.108208 1.770605 0.000000 11 C 3.142096 3.024926 1.539818 2.173323 2.173940 12 H 4.215563 4.066209 2.186438 2.311316 2.780040 13 H 3.368919 2.508893 2.183911 2.758134 3.050826 14 C 2.869940 2.956075 2.500420 3.376814 2.590349 15 H 3.865600 3.678755 3.466169 4.210702 3.576451 16 H 2.483795 1.084421 4.180612 5.190541 4.500962 11 12 13 14 15 11 C 0.000000 12 H 1.108516 0.000000 13 H 1.133954 1.765677 0.000000 14 C 1.447426 2.169258 2.045274 0.000000 15 H 2.155782 2.468600 2.569982 1.083818 0.000000 16 H 3.889081 4.928679 3.418128 3.470357 4.038739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838443 -1.117136 0.166346 2 1 0 -0.970371 -1.181186 1.264556 3 1 0 -1.351662 -1.999738 -0.259541 4 6 0 -1.505537 0.168797 -0.351800 5 1 0 -2.591982 -0.001867 -0.515888 6 1 0 -1.110152 0.394947 -1.378159 7 6 0 -1.257126 1.321073 0.495650 8 6 0 0.655516 -1.183513 -0.185379 9 1 0 1.077086 -2.132134 0.197949 10 1 0 0.778539 -1.214052 -1.286314 11 6 0 1.461233 -0.001104 0.383626 12 1 0 2.437686 -0.354069 0.771909 13 1 0 0.927563 0.389814 1.304621 14 6 0 1.519272 1.141357 -0.503198 15 1 0 2.294324 1.868908 -0.291955 16 1 0 -1.700518 2.252532 0.161349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7180035 3.1842251 2.1967745 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6261205431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000273 0.000244 -0.001918 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255358907354 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0124 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 0.000019811 -0.000018490 -0.000200019 2 1 -0.000023931 0.000014199 0.000086468 3 1 0.000015091 0.000025485 -0.000062600 4 6 -0.000329374 -0.000045683 -0.000210546 5 1 0.000106508 0.000110940 0.000139963 6 1 0.000123183 -0.000050497 0.000204169 7 6 0.000522364 -0.000149846 0.000269377 8 6 -0.000051476 0.000120851 0.000198051 9 1 0.000075932 -0.000143406 0.000040157 10 1 0.000032164 0.000101156 -0.000076942 11 6 -0.000235266 0.000605021 0.000571233 12 1 -0.000092011 -0.000401352 -0.000028175 13 1 0.000215980 -0.000261853 -0.000243778 14 6 0.000063431 0.000034888 -0.000486110 15 1 -0.000208972 -0.000063830 -0.000050318 16 1 -0.000233434 0.000122419 -0.000150930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605021 RMS 0.000216872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402742 RMS 0.000101757 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.14D-05 DEPred=-9.54D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 2.6472D+00 1.6447D-01 Trust test= 1.20D+00 RLast= 5.48D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.00351 0.00445 0.01030 0.01318 Eigenvalues --- 0.02586 0.02961 0.03339 0.03864 0.04330 Eigenvalues --- 0.04412 0.04709 0.05608 0.06267 0.06620 Eigenvalues --- 0.07821 0.08336 0.08471 0.08739 0.09121 Eigenvalues --- 0.09577 0.09670 0.11188 0.12345 0.13972 Eigenvalues --- 0.15990 0.20839 0.25853 0.28379 0.30373 Eigenvalues --- 0.31260 0.33742 0.35628 0.36407 0.37028 Eigenvalues --- 0.37208 0.37232 0.37235 0.37286 0.37896 Eigenvalues --- 0.38611 0.39338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.63899123D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80860 -0.72854 -0.16440 0.08801 -0.00367 Iteration 1 RMS(Cart)= 0.00622013 RMS(Int)= 0.00005149 Iteration 2 RMS(Cart)= 0.00004083 RMS(Int)= 0.00003275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09374 -0.00007 0.00039 0.00003 0.00041 2.09415 R2 2.09048 -0.00002 0.00025 0.00015 0.00040 2.09088 R3 2.90742 0.00008 -0.00073 0.00082 0.00011 2.90754 R4 2.90307 0.00010 -0.00040 -0.00003 -0.00043 2.90264 R5 2.10126 -0.00020 -0.00147 -0.00016 -0.00162 2.09964 R6 2.12196 0.00022 0.00141 0.00095 0.00236 2.12432 R7 2.74344 0.00016 -0.00052 0.00038 -0.00017 2.74327 R8 5.58617 -0.00022 -0.00086 -0.00783 -0.00867 5.57750 R9 2.04926 -0.00022 -0.00009 -0.00058 -0.00066 2.04860 R10 2.09115 -0.00016 0.00027 -0.00026 0.00001 2.09116 R11 2.09421 -0.00012 0.00024 -0.00018 0.00005 2.09426 R12 2.90983 -0.00013 0.00029 -0.00017 0.00013 2.90997 R13 2.09479 -0.00040 -0.00109 -0.00073 -0.00182 2.09297 R14 2.14286 0.00031 0.00014 0.00111 0.00125 2.14411 R15 2.73524 -0.00019 0.00108 -0.00141 -0.00037 2.73487 R16 2.04812 -0.00022 0.00000 -0.00037 -0.00037 2.04775 A1 1.85484 -0.00002 -0.00051 -0.00032 -0.00082 1.85402 A2 1.90763 0.00004 -0.00029 0.00064 0.00034 1.90798 A3 1.91796 0.00000 0.00076 -0.00081 -0.00007 1.91789 A4 1.91350 0.00001 -0.00042 0.00100 0.00054 1.91404 A5 1.90556 -0.00001 0.00017 0.00031 0.00047 1.90604 A6 1.96131 -0.00002 0.00025 -0.00079 -0.00048 1.96083 A7 1.92310 -0.00002 0.00050 0.00095 0.00141 1.92451 A8 1.90021 0.00003 -0.00032 -0.00005 -0.00036 1.89985 A9 1.97426 0.00007 0.00009 -0.00069 -0.00060 1.97367 A10 1.81323 0.00001 -0.00020 -0.00002 -0.00021 1.81302 A11 1.95535 -0.00004 0.00242 0.00160 0.00402 1.95938 A12 1.88962 -0.00006 -0.00266 -0.00184 -0.00452 1.88511 A13 1.48591 -0.00010 -0.00236 -0.00301 -0.00532 1.48058 A14 2.01732 0.00000 0.00030 -0.00033 0.00012 2.01744 A15 1.90930 0.00015 -0.00058 0.00153 0.00090 1.91020 A16 1.90520 0.00003 0.00055 0.00006 0.00061 1.90581 A17 1.91410 0.00004 0.00077 0.00028 0.00103 1.91513 A18 1.97259 -0.00006 -0.00026 -0.00055 -0.00076 1.97183 A19 1.85273 -0.00003 -0.00065 -0.00021 -0.00085 1.85188 A20 1.90808 0.00002 -0.00015 0.00006 -0.00012 1.90795 A21 1.90729 -0.00001 -0.00030 0.00038 0.00008 1.90737 A22 1.92394 -0.00005 0.00005 0.00019 0.00021 1.92415 A23 1.89504 0.00010 -0.00073 0.00005 -0.00067 1.89437 A24 1.98305 0.00001 0.00025 -0.00004 0.00019 1.98324 A25 1.81299 0.00009 0.00083 0.00187 0.00272 1.81571 A26 2.01597 0.00005 0.00207 0.00110 0.00319 2.01916 A27 1.81769 -0.00020 -0.00279 -0.00327 -0.00607 1.81162 A28 1.37280 0.00017 0.00366 0.00326 0.00691 1.37972 A29 2.02540 -0.00008 0.00020 0.00000 0.00020 2.02560 A30 3.39821 0.00008 0.00386 0.00325 0.00711 3.40532 A31 4.13800 0.00002 -0.01445 -0.00115 -0.01557 4.12242 D1 -1.46563 -0.00002 -0.00761 -0.00761 -0.01521 -1.48084 D2 2.83961 -0.00005 -0.00746 -0.00807 -0.01551 2.82409 D3 0.73813 -0.00003 -0.00393 -0.00526 -0.00918 0.72895 D4 0.56098 -0.00002 -0.00863 -0.00707 -0.01569 0.54529 D5 -1.41697 -0.00005 -0.00848 -0.00752 -0.01600 -1.43297 D6 2.76474 -0.00003 -0.00495 -0.00471 -0.00966 2.75508 D7 2.68344 -0.00004 -0.00854 -0.00650 -0.01503 2.66840 D8 0.70549 -0.00007 -0.00840 -0.00696 -0.01534 0.69015 D9 -1.39599 -0.00005 -0.00486 -0.00414 -0.00900 -1.40499 D10 1.02746 -0.00002 0.00109 -0.00120 -0.00010 1.02736 D11 3.05050 -0.00002 0.00106 -0.00126 -0.00020 3.05030 D12 -1.09991 -0.00004 0.00107 -0.00095 0.00013 -1.09978 D13 -1.00048 0.00001 0.00117 -0.00054 0.00065 -0.99983 D14 1.02255 0.00001 0.00114 -0.00060 0.00055 1.02310 D15 -3.12786 0.00000 0.00115 -0.00029 0.00088 -3.12697 D16 -3.12747 0.00002 0.00143 -0.00150 -0.00004 -3.12751 D17 -1.10443 0.00002 0.00140 -0.00156 -0.00014 -1.10457 D18 1.02835 0.00000 0.00140 -0.00125 0.00019 1.02854 D19 1.22459 -0.00003 0.00178 0.00372 0.00555 1.23014 D20 3.13038 0.00009 0.00004 0.00396 0.00403 3.13441 D21 -2.87212 -0.00003 0.00446 0.00575 0.01025 -2.86188 D22 -0.96633 0.00009 0.00272 0.00598 0.00872 -0.95761 D23 -0.88291 -0.00007 0.00397 0.00550 0.00950 -0.87341 D24 1.02288 0.00005 0.00223 0.00574 0.00797 1.03085 D25 -1.26687 0.00008 0.00132 -0.00168 -0.00045 -1.26732 D26 3.00157 0.00010 0.00144 -0.00038 0.00121 3.00278 D27 2.43166 0.00005 0.00186 0.00357 0.00543 2.43709 D28 0.45637 -0.00009 0.00124 0.00121 0.00246 0.45883 D29 -1.55713 0.00008 0.00502 0.00524 0.01027 -1.54686 D30 0.30591 0.00003 0.00143 0.00382 0.00526 0.31116 D31 -1.66938 -0.00011 0.00081 0.00146 0.00228 -1.66710 D32 2.60030 0.00006 0.00460 0.00550 0.01009 2.61040 D33 -1.71494 0.00005 0.00246 0.00382 0.00630 -1.70864 D34 2.59296 -0.00009 0.00184 0.00147 0.00332 2.59628 D35 0.57946 0.00009 0.00563 0.00550 0.01113 0.59059 D36 1.29909 0.00004 -0.00341 -0.00094 -0.00430 1.29479 D37 -2.83891 0.00002 0.01104 0.00021 0.01127 -2.82764 D38 -2.73576 0.00003 -0.00116 0.00034 -0.00078 -2.73654 D39 -0.59057 0.00001 0.01330 0.00148 0.01479 -0.57578 D40 -0.75966 0.00004 -0.00089 0.00108 0.00021 -0.75945 D41 1.38553 0.00002 0.01357 0.00222 0.01578 1.40131 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.028207 0.001800 NO RMS Displacement 0.006229 0.001200 NO Predicted change in Energy=-7.816961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061884 2.256338 0.002570 2 1 0 -2.884193 2.801234 -0.945888 3 1 0 -4.149799 2.059638 0.047012 4 6 0 -2.295256 0.922622 -0.025303 5 1 0 -2.897137 0.143436 -0.540192 6 1 0 -2.198279 0.537320 1.026282 7 6 0 -0.960718 1.044807 -0.583370 8 6 0 -2.658476 3.137044 1.194606 9 1 0 -3.249234 4.072489 1.172214 10 1 0 -2.924280 2.628202 2.142560 11 6 0 -1.157858 3.482395 1.206209 12 1 0 -1.009730 4.537526 1.508578 13 1 0 -0.770739 3.444708 0.140343 14 6 0 -0.344114 2.509781 1.903579 15 1 0 0.643492 2.841481 2.201649 16 1 0 -0.381197 0.129222 -0.616045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108178 0.000000 3 H 1.106447 1.771320 0.000000 4 C 1.538602 2.173363 2.176549 0.000000 5 H 2.187713 2.688614 2.363430 1.111081 0.000000 6 H 2.179180 3.079812 2.661739 1.124141 1.759940 7 C 2.495202 2.629869 3.405510 1.451674 2.136364 8 C 1.536012 2.178402 2.168368 2.554168 3.468166 9 H 2.168310 2.497138 2.475614 3.502254 4.300437 10 H 2.176413 3.093551 2.493287 2.829188 3.656768 11 C 2.564621 2.841784 3.509941 3.059859 4.150139 12 H 3.418072 3.542983 4.258655 4.131937 5.202672 13 H 2.584676 2.461838 3.653105 2.951696 3.985360 14 C 3.326311 3.828369 4.258252 3.169640 4.253179 15 H 4.348351 4.727915 5.313133 4.156631 5.228116 16 H 3.477555 3.676062 4.285850 2.154549 2.517124 6 7 8 9 10 6 H 0.000000 7 C 2.092863 0.000000 8 C 2.645502 3.228163 0.000000 9 H 3.690965 4.181654 1.106595 0.000000 10 H 2.478900 3.713948 1.108236 1.770065 0.000000 11 C 3.128629 3.030395 1.539888 2.173297 2.174085 12 H 4.200823 4.071577 2.185931 2.311878 2.777221 13 H 3.357926 2.513837 2.183960 2.757137 3.051769 14 C 2.845731 2.951485 2.500474 3.378857 2.593915 15 H 3.842696 3.682100 3.464749 4.210515 3.574630 16 H 2.483056 1.084070 4.184668 5.193540 4.508001 11 12 13 14 15 11 C 0.000000 12 H 1.107552 0.000000 13 H 1.134616 1.767325 0.000000 14 C 1.447232 2.170443 2.040857 0.000000 15 H 2.155582 2.467804 2.571559 1.083622 0.000000 16 H 3.894558 4.933784 3.422910 3.466546 4.042987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831552 -1.120319 0.167013 2 1 0 -0.962902 -1.182737 1.265607 3 1 0 -1.342165 -2.005953 -0.256250 4 6 0 -1.502739 0.162472 -0.353805 5 1 0 -2.584935 -0.014728 -0.532561 6 1 0 -1.095533 0.396582 -1.375113 7 6 0 -1.267336 1.314132 0.498030 8 6 0 0.662318 -1.182069 -0.184943 9 1 0 1.087977 -2.128233 0.199947 10 1 0 0.786283 -1.214544 -1.285745 11 6 0 1.463085 0.004674 0.382215 12 1 0 2.442458 -0.342201 0.765853 13 1 0 0.928224 0.392948 1.304451 14 6 0 1.505310 1.150778 -0.500477 15 1 0 2.282880 1.878191 -0.299254 16 1 0 -1.716805 2.242673 0.164867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7151528 3.1903361 2.1991820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6517472572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000189 0.000104 -0.002759 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255347761845 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0124 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 -0.000224425 -0.000128970 -0.000313351 2 1 -0.000015556 -0.000060015 0.000153791 3 1 0.000141679 0.000013116 -0.000025541 4 6 -0.000147522 0.000082924 0.000245713 5 1 0.000009634 -0.000005637 -0.000008712 6 1 0.000032730 0.000060249 -0.000106529 7 6 0.000456895 -0.000034627 0.000328090 8 6 -0.000015935 0.000227901 0.000296967 9 1 0.000077772 -0.000125158 -0.000006391 10 1 0.000039838 0.000064701 -0.000147331 11 6 -0.000253249 0.000143242 0.000293412 12 1 -0.000015978 -0.000095823 0.000050469 13 1 0.000138637 -0.000087462 -0.000239659 14 6 0.000034767 0.000056199 -0.000224532 15 1 -0.000102414 -0.000098066 -0.000075569 16 1 -0.000156870 -0.000012572 -0.000220828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456895 RMS 0.000161195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275344 RMS 0.000074337 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.11D-05 DEPred=-7.82D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.6472D+00 1.8252D-01 Trust test= 1.43D+00 RLast= 6.08D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00313 0.00457 0.01027 0.01123 Eigenvalues --- 0.02614 0.02771 0.03292 0.03835 0.04344 Eigenvalues --- 0.04515 0.04743 0.05561 0.05985 0.06477 Eigenvalues --- 0.07781 0.08323 0.08452 0.08798 0.09119 Eigenvalues --- 0.09425 0.09664 0.11284 0.12335 0.13779 Eigenvalues --- 0.15905 0.20838 0.25983 0.28540 0.30041 Eigenvalues --- 0.31366 0.33542 0.34580 0.36419 0.37205 Eigenvalues --- 0.37221 0.37234 0.37280 0.37569 0.38228 Eigenvalues --- 0.38642 0.40022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.69411227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62173 -0.47014 -0.21084 -0.01414 0.07339 Iteration 1 RMS(Cart)= 0.00428366 RMS(Int)= 0.00005087 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00004855 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09415 -0.00016 0.00000 -0.00011 -0.00011 2.09404 R2 2.09088 -0.00014 0.00012 -0.00021 -0.00009 2.09079 R3 2.90754 -0.00001 -0.00021 -0.00015 -0.00033 2.90721 R4 2.90264 0.00016 -0.00001 0.00051 0.00049 2.90313 R5 2.09964 0.00000 -0.00121 0.00004 -0.00116 2.09848 R6 2.12432 -0.00012 0.00134 0.00004 0.00138 2.12570 R7 2.74327 0.00017 0.00027 -0.00043 -0.00019 2.74308 R8 5.57750 -0.00018 -0.00755 -0.00893 -0.01647 5.56103 R9 2.04860 -0.00007 -0.00068 0.00003 -0.00065 2.04794 R10 2.09116 -0.00015 -0.00036 -0.00004 -0.00039 2.09077 R11 2.09426 -0.00017 -0.00016 -0.00014 -0.00030 2.09397 R12 2.90997 -0.00008 -0.00007 0.00013 0.00008 2.91005 R13 2.09297 -0.00008 -0.00171 0.00014 -0.00157 2.09140 R14 2.14411 0.00028 0.00118 0.00072 0.00191 2.14602 R15 2.73487 -0.00004 0.00017 0.00031 0.00043 2.73530 R16 2.04775 -0.00014 -0.00065 0.00014 -0.00051 2.04724 A1 1.85402 -0.00001 -0.00056 0.00001 -0.00053 1.85349 A2 1.90798 0.00002 0.00051 -0.00007 0.00044 1.90842 A3 1.91789 0.00000 0.00005 -0.00010 -0.00010 1.91779 A4 1.91404 0.00000 0.00023 -0.00006 0.00011 1.91415 A5 1.90604 0.00003 0.00058 0.00009 0.00067 1.90670 A6 1.96083 -0.00004 -0.00079 0.00012 -0.00058 1.96025 A7 1.92451 -0.00006 0.00085 0.00017 0.00096 1.92547 A8 1.89985 0.00002 -0.00022 -0.00014 -0.00033 1.89952 A9 1.97367 0.00010 0.00013 -0.00049 -0.00032 1.97334 A10 1.81302 0.00003 0.00001 0.00023 0.00026 1.81328 A11 1.95938 -0.00004 0.00173 0.00190 0.00364 1.96301 A12 1.88511 -0.00005 -0.00268 -0.00172 -0.00444 1.88067 A13 1.48058 -0.00007 0.00034 -0.00019 0.00022 1.48080 A14 2.01744 0.00002 -0.00065 0.00075 0.00032 2.01777 A15 1.91020 0.00016 0.00456 0.00459 0.00909 1.91929 A16 1.90581 0.00003 0.00067 -0.00006 0.00060 1.90641 A17 1.91513 -0.00001 0.00093 -0.00045 0.00044 1.91557 A18 1.97183 -0.00004 -0.00137 0.00049 -0.00081 1.97102 A19 1.85188 0.00000 -0.00065 0.00012 -0.00052 1.85137 A20 1.90795 0.00002 0.00039 -0.00018 0.00017 1.90812 A21 1.90737 0.00002 0.00007 0.00004 0.00013 1.90750 A22 1.92415 -0.00001 0.00044 -0.00021 0.00019 1.92434 A23 1.89437 0.00005 -0.00017 -0.00017 -0.00031 1.89406 A24 1.98324 -0.00001 0.00079 -0.00025 0.00053 1.98377 A25 1.81571 0.00004 0.00184 0.00086 0.00272 1.81843 A26 2.01916 0.00001 0.00140 0.00094 0.00236 2.02152 A27 1.81162 -0.00007 -0.00466 -0.00119 -0.00586 1.80576 A28 1.37972 0.00012 0.00357 0.00330 0.00687 1.38659 A29 2.02560 -0.00002 0.00021 0.00063 0.00084 2.02643 A30 3.40532 0.00010 0.00377 0.00393 0.00770 3.41302 A31 4.12242 0.00005 -0.00814 0.00130 -0.00679 4.11563 D1 -1.48084 0.00000 -0.00612 -0.00292 -0.00902 -1.48986 D2 2.82409 -0.00001 -0.00647 -0.00321 -0.00966 2.81444 D3 0.72895 -0.00003 -0.00303 -0.00062 -0.00363 0.72532 D4 0.54529 0.00000 -0.00637 -0.00298 -0.00935 0.53594 D5 -1.43297 0.00000 -0.00672 -0.00327 -0.00998 -1.44295 D6 2.75508 -0.00002 -0.00328 -0.00069 -0.00396 2.75112 D7 2.66840 0.00001 -0.00601 -0.00282 -0.00881 2.65959 D8 0.69015 0.00000 -0.00636 -0.00311 -0.00945 0.68070 D9 -1.40499 -0.00002 -0.00291 -0.00053 -0.00342 -1.40841 D10 1.02736 0.00000 0.00324 -0.00097 0.00228 1.02963 D11 3.05030 0.00001 0.00336 -0.00110 0.00225 3.05254 D12 -1.09978 -0.00001 0.00318 -0.00103 0.00218 -1.09760 D13 -0.99983 0.00000 0.00355 -0.00098 0.00259 -0.99724 D14 1.02310 0.00000 0.00367 -0.00111 0.00256 1.02567 D15 -3.12697 -0.00002 0.00349 -0.00104 0.00249 -3.12448 D16 -3.12751 0.00000 0.00338 -0.00105 0.00237 -3.12514 D17 -1.10457 0.00001 0.00350 -0.00119 0.00234 -1.10223 D18 1.02854 -0.00001 0.00333 -0.00111 0.00227 1.03081 D19 1.23014 0.00000 -0.00009 0.00135 0.00135 1.23149 D20 3.13441 0.00015 0.00512 0.00641 0.01158 -3.13720 D21 -2.86188 -0.00003 0.00258 0.00273 0.00537 -2.85650 D22 -0.95761 0.00011 0.00779 0.00779 0.01560 -0.94201 D23 -0.87341 -0.00005 0.00194 0.00302 0.00500 -0.86842 D24 1.03085 0.00009 0.00714 0.00807 0.01522 1.04607 D25 -1.26732 0.00009 0.00356 -0.00048 0.00294 -1.26438 D26 3.00278 0.00008 0.00319 -0.00152 0.00188 3.00466 D27 2.43709 0.00006 -0.00067 0.00457 0.00392 2.44102 D28 0.45883 -0.00001 -0.00300 0.00376 0.00077 0.45960 D29 -1.54686 0.00005 0.00239 0.00548 0.00789 -1.53897 D30 0.31116 0.00004 -0.00087 0.00444 0.00358 0.31474 D31 -1.66710 -0.00003 -0.00321 0.00363 0.00042 -1.66667 D32 2.61040 0.00003 0.00219 0.00535 0.00754 2.61794 D33 -1.70864 0.00002 -0.00036 0.00437 0.00403 -1.70461 D34 2.59628 -0.00004 -0.00269 0.00355 0.00088 2.59716 D35 0.59059 0.00002 0.00271 0.00527 0.00800 0.59859 D36 1.29479 0.00005 -0.00252 -0.00224 -0.00469 1.29010 D37 -2.82764 -0.00001 0.00562 -0.00355 0.00211 -2.82553 D38 -2.73654 0.00003 0.00022 -0.00191 -0.00163 -2.73817 D39 -0.57578 -0.00002 0.00836 -0.00321 0.00516 -0.57062 D40 -0.75945 0.00003 0.00020 -0.00117 -0.00094 -0.76039 D41 1.40131 -0.00002 0.00833 -0.00247 0.00586 1.40717 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.016502 0.001800 NO RMS Displacement 0.004284 0.001200 NO Predicted change in Energy=-5.682693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060481 2.256845 0.001147 2 1 0 -2.879632 2.801609 -0.946723 3 1 0 -4.148591 2.060624 0.041564 4 6 0 -2.294256 0.923032 -0.023488 5 1 0 -2.897369 0.141140 -0.531460 6 1 0 -2.192286 0.543283 1.030426 7 6 0 -0.959674 1.044091 -0.581435 8 6 0 -2.660077 3.137595 1.194499 9 1 0 -3.251514 4.072366 1.172137 10 1 0 -2.926663 2.628424 2.141872 11 6 0 -1.159671 3.484003 1.207822 12 1 0 -1.012276 4.537166 1.514341 13 1 0 -0.771548 3.447610 0.141202 14 6 0 -0.343944 2.506724 1.896769 15 1 0 0.642708 2.836987 2.198592 16 1 0 -0.384126 0.126746 -0.622462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108121 0.000000 3 H 1.106400 1.770883 0.000000 4 C 1.538429 2.173495 2.176443 0.000000 5 H 2.187803 2.692740 2.361849 1.110466 0.000000 6 H 2.179329 3.079221 2.665953 1.124874 1.760212 7 C 2.494707 2.628411 3.404506 1.451576 2.138336 8 C 1.536272 2.178514 2.169055 2.553744 3.466119 9 H 2.168831 2.498538 2.475893 3.502023 4.299092 10 H 2.176851 3.093805 2.495356 2.827911 3.651594 11 C 2.564187 2.840069 3.509958 3.059735 4.149629 12 H 3.418297 3.543446 4.258967 4.131628 5.202299 13 H 2.583940 2.458641 3.652133 2.952839 3.988024 14 C 3.321956 3.821272 4.256305 3.162149 4.244085 15 H 4.344989 4.722408 5.311502 4.150496 5.220432 16 H 3.476936 3.672545 4.283925 2.154400 2.514931 6 7 8 9 10 6 H 0.000000 7 C 2.090033 0.000000 8 C 2.641251 3.229253 0.000000 9 H 3.687340 4.183061 1.106388 0.000000 10 H 2.474356 3.714237 1.108079 1.769430 0.000000 11 C 3.121794 3.032261 1.539933 2.173305 2.174103 12 H 4.192576 4.073894 2.185485 2.312429 2.775241 13 H 3.353257 2.516843 2.184510 2.757423 3.052583 14 C 2.832317 2.942773 2.501131 3.380872 2.597176 15 H 3.829214 3.675684 3.465105 4.212450 3.575908 16 H 2.484951 1.083725 4.188856 5.197155 4.512697 11 12 13 14 15 11 C 0.000000 12 H 1.106721 0.000000 13 H 1.135624 1.769348 0.000000 14 C 1.447457 2.171547 2.037186 0.000000 15 H 2.156113 2.469368 2.570182 1.083352 0.000000 16 H 3.901613 4.940881 3.429493 3.465896 4.044520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827523 -1.122074 0.168855 2 1 0 -0.956525 -1.182296 1.267793 3 1 0 -1.337701 -2.009583 -0.250867 4 6 0 -1.501493 0.158239 -0.353951 5 1 0 -2.581354 -0.022512 -0.539326 6 1 0 -1.088584 0.395859 -1.372962 7 6 0 -1.270005 1.311012 0.497283 8 6 0 0.666045 -1.181588 -0.185889 9 1 0 1.094354 -2.126748 0.197934 10 1 0 0.788519 -1.213950 -1.286703 11 6 0 1.465010 0.006947 0.380178 12 1 0 2.446647 -0.336672 0.758526 13 1 0 0.930306 0.393598 1.304427 14 6 0 1.495200 1.157416 -0.497685 15 1 0 2.271446 1.887033 -0.300825 16 1 0 -1.730517 2.235557 0.169249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126514 3.1974604 2.2010615 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6743416956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000146 -0.000258 -0.001633 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255338290414 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0124 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 -0.000324517 -0.000016030 -0.000162920 2 1 0.000000772 -0.000057312 0.000135531 3 1 0.000134479 0.000029398 0.000033312 4 6 0.000043999 0.000114253 0.000402419 5 1 -0.000075117 -0.000094298 -0.000080790 6 1 -0.000002913 0.000073109 -0.000226829 7 6 0.000412970 0.000040941 0.000291692 8 6 0.000062594 0.000160351 0.000173111 9 1 0.000039504 -0.000050816 -0.000064110 10 1 0.000032307 0.000012256 -0.000121440 11 6 -0.000021920 -0.000455294 0.000037861 12 1 0.000076340 0.000132909 0.000100639 13 1 -0.000029351 0.000097861 -0.000029828 14 6 -0.000248703 0.000177639 -0.000193606 15 1 -0.000034802 -0.000038649 -0.000088352 16 1 -0.000065641 -0.000126318 -0.000206688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455294 RMS 0.000159965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249890 RMS 0.000079455 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -9.47D-06 DEPred=-5.68D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.6472D+00 1.4133D-01 Trust test= 1.67D+00 RLast= 4.71D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00287 0.00462 0.00698 0.01065 Eigenvalues --- 0.02610 0.02677 0.03282 0.03842 0.04328 Eigenvalues --- 0.04626 0.04862 0.05465 0.05969 0.06434 Eigenvalues --- 0.07763 0.08324 0.08429 0.08896 0.09245 Eigenvalues --- 0.09398 0.09731 0.11237 0.12477 0.13671 Eigenvalues --- 0.15879 0.21150 0.25569 0.28460 0.30077 Eigenvalues --- 0.31360 0.33257 0.35506 0.36475 0.37204 Eigenvalues --- 0.37233 0.37242 0.37298 0.37644 0.38356 Eigenvalues --- 0.38550 0.45567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73390117D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92770 -0.66118 -0.57442 0.26030 0.04760 Iteration 1 RMS(Cart)= 0.00662575 RMS(Int)= 0.00003386 Iteration 2 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09404 -0.00014 -0.00026 -0.00008 -0.00034 2.09370 R2 2.09079 -0.00014 -0.00013 -0.00020 -0.00033 2.09046 R3 2.90721 0.00009 -0.00010 0.00011 0.00000 2.90721 R4 2.90313 0.00001 0.00062 -0.00015 0.00047 2.90361 R5 2.09848 0.00014 -0.00097 -0.00013 -0.00110 2.09738 R6 2.12570 -0.00024 0.00125 0.00013 0.00138 2.12708 R7 2.74308 0.00019 0.00015 -0.00015 0.00001 2.74309 R8 5.56103 -0.00016 -0.01801 -0.01242 -0.03043 5.53060 R9 2.04794 0.00008 -0.00083 0.00014 -0.00069 2.04725 R10 2.09077 -0.00006 -0.00062 0.00009 -0.00053 2.09024 R11 2.09397 -0.00012 -0.00044 -0.00005 -0.00049 2.09347 R12 2.91005 -0.00012 -0.00014 -0.00013 -0.00028 2.90977 R13 2.09140 0.00016 -0.00171 0.00016 -0.00155 2.08985 R14 2.14602 0.00001 0.00219 0.00016 0.00235 2.14837 R15 2.73530 -0.00025 -0.00010 -0.00016 -0.00025 2.73505 R16 2.04724 -0.00007 -0.00075 0.00002 -0.00072 2.04652 A1 1.85349 0.00001 -0.00051 0.00013 -0.00038 1.85310 A2 1.90842 0.00001 0.00071 -0.00016 0.00055 1.90897 A3 1.91779 0.00001 -0.00039 0.00006 -0.00033 1.91746 A4 1.91415 0.00004 0.00035 0.00000 0.00036 1.91451 A5 1.90670 0.00000 0.00079 -0.00034 0.00045 1.90715 A6 1.96025 -0.00007 -0.00093 0.00029 -0.00064 1.95961 A7 1.92547 -0.00007 0.00102 -0.00011 0.00090 1.92637 A8 1.89952 0.00000 -0.00026 -0.00014 -0.00042 1.89910 A9 1.97334 0.00015 -0.00026 0.00068 0.00043 1.97377 A10 1.81328 0.00002 0.00032 -0.00008 0.00025 1.81353 A11 1.96301 -0.00005 0.00309 0.00182 0.00490 1.96791 A12 1.88067 -0.00006 -0.00413 -0.00237 -0.00651 1.87416 A13 1.48080 -0.00014 0.00140 -0.00101 0.00039 1.48120 A14 2.01777 0.00003 -0.00008 0.00021 0.00009 2.01786 A15 1.91929 0.00019 0.01062 0.00509 0.01571 1.93500 A16 1.90641 0.00000 0.00063 -0.00021 0.00042 1.90683 A17 1.91557 -0.00005 0.00048 -0.00023 0.00026 1.91583 A18 1.97102 0.00001 -0.00118 -0.00003 -0.00122 1.96981 A19 1.85137 0.00003 -0.00047 0.00033 -0.00014 1.85123 A20 1.90812 0.00001 0.00034 0.00021 0.00056 1.90868 A21 1.90750 0.00000 0.00024 -0.00006 0.00019 1.90769 A22 1.92434 0.00005 0.00033 0.00000 0.00032 1.92466 A23 1.89406 0.00000 -0.00005 -0.00034 -0.00041 1.89365 A24 1.98377 -0.00005 0.00068 0.00040 0.00109 1.98486 A25 1.81843 -0.00003 0.00295 0.00002 0.00297 1.82140 A26 2.02152 -0.00004 0.00193 -0.00005 0.00187 2.02338 A27 1.80576 0.00007 -0.00620 -0.00010 -0.00629 1.79946 A28 1.38659 0.00016 0.00632 0.00409 0.01042 1.39700 A29 2.02643 -0.00008 0.00073 0.00007 0.00080 2.02723 A30 3.41302 0.00007 0.00705 0.00416 0.01121 3.42423 A31 4.11563 0.00007 -0.00343 -0.00132 -0.00476 4.11087 D1 -1.48986 -0.00002 -0.00761 -0.00306 -0.01067 -1.50053 D2 2.81444 -0.00001 -0.00839 -0.00282 -0.01121 2.80323 D3 0.72532 -0.00002 -0.00284 -0.00017 -0.00301 0.72231 D4 0.53594 0.00002 -0.00762 -0.00299 -0.01061 0.52533 D5 -1.44295 0.00003 -0.00840 -0.00275 -0.01115 -1.45410 D6 2.75112 0.00001 -0.00285 -0.00010 -0.00295 2.74817 D7 2.65959 0.00001 -0.00698 -0.00322 -0.01021 2.64938 D8 0.68070 0.00002 -0.00776 -0.00299 -0.01076 0.66995 D9 -1.40841 0.00000 -0.00221 -0.00034 -0.00256 -1.41097 D10 1.02963 0.00001 0.00303 -0.00306 -0.00004 1.02960 D11 3.05254 0.00001 0.00309 -0.00291 0.00018 3.05273 D12 -1.09760 -0.00001 0.00294 -0.00317 -0.00023 -1.09783 D13 -0.99724 0.00000 0.00341 -0.00306 0.00035 -0.99689 D14 1.02567 0.00000 0.00347 -0.00290 0.00057 1.02623 D15 -3.12448 -0.00002 0.00332 -0.00316 0.00016 -3.12432 D16 -3.12514 -0.00001 0.00302 -0.00302 0.00000 -3.12514 D17 -1.10223 -0.00001 0.00308 -0.00286 0.00022 -1.10201 D18 1.03081 -0.00003 0.00293 -0.00312 -0.00019 1.03062 D19 1.23149 -0.00004 0.00033 0.00177 0.00210 1.23359 D20 -3.13720 0.00011 0.01279 0.00697 0.01976 -3.11744 D21 -2.85650 -0.00005 0.00406 0.00368 0.00774 -2.84876 D22 -0.94201 0.00010 0.01652 0.00888 0.02540 -0.91661 D23 -0.86842 -0.00008 0.00364 0.00314 0.00676 -0.86165 D24 1.04607 0.00006 0.01609 0.00834 0.02442 1.07050 D25 -1.26438 0.00006 0.00369 -0.00004 0.00364 -1.26074 D26 3.00466 0.00007 0.00248 -0.00027 0.00218 3.00685 D27 2.44102 0.00007 0.00251 0.00671 0.00921 2.45023 D28 0.45960 0.00007 -0.00114 0.00688 0.00574 0.46534 D29 -1.53897 0.00001 0.00613 0.00699 0.01312 -1.52585 D30 0.31474 0.00005 0.00226 0.00685 0.00910 0.32384 D31 -1.66667 0.00005 -0.00139 0.00702 0.00563 -1.66105 D32 2.61794 0.00000 0.00588 0.00712 0.01301 2.63094 D33 -1.70461 0.00001 0.00249 0.00636 0.00885 -1.69576 D34 2.59716 0.00001 -0.00115 0.00653 0.00538 2.60254 D35 0.59859 -0.00005 0.00612 0.00664 0.01276 0.61134 D36 1.29010 0.00006 -0.00396 -0.00162 -0.00559 1.28450 D37 -2.82553 -0.00001 -0.00053 -0.00030 -0.00084 -2.82637 D38 -2.73817 0.00005 -0.00096 -0.00129 -0.00225 -2.74042 D39 -0.57062 -0.00003 0.00247 0.00004 0.00251 -0.56811 D40 -0.76039 0.00004 -0.00040 -0.00135 -0.00177 -0.76216 D41 1.40717 -0.00003 0.00303 -0.00003 0.00299 1.41016 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.022503 0.001800 NO RMS Displacement 0.006625 0.001200 NO Predicted change in Energy=-7.268915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059043 2.257292 -0.000248 2 1 0 -2.875304 2.801452 -0.947698 3 1 0 -4.147042 2.060665 0.036191 4 6 0 -2.291656 0.924068 -0.020303 5 1 0 -2.895647 0.138071 -0.519552 6 1 0 -2.183370 0.551696 1.036388 7 6 0 -0.956348 1.044155 -0.576735 8 6 0 -2.662868 3.139501 1.193760 9 1 0 -3.254297 4.073884 1.168979 10 1 0 -2.931931 2.631347 2.140673 11 6 0 -1.162521 3.485367 1.210215 12 1 0 -1.014703 4.535262 1.524670 13 1 0 -0.773253 3.453375 0.142547 14 6 0 -0.345403 2.500957 1.886975 15 1 0 0.641463 2.827321 2.190960 16 1 0 -0.387478 0.123830 -0.632018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107940 0.000000 3 H 1.106224 1.770344 0.000000 4 C 1.538432 2.173770 2.176580 0.000000 5 H 2.188030 2.697651 2.360341 1.109885 0.000000 6 H 2.179558 3.078436 2.670841 1.125603 1.760504 7 C 2.495068 2.628326 3.404335 1.451580 2.141294 8 C 1.536523 2.178360 2.169476 2.553408 3.463843 9 H 2.169152 2.498608 2.476540 3.501772 4.297719 10 H 2.177066 3.093570 2.496200 2.827467 3.646167 11 C 2.563237 2.838654 3.509340 3.057675 4.147314 12 H 3.419627 3.546906 4.260369 4.130166 5.201162 13 H 2.583765 2.456066 3.651493 2.954567 3.991764 14 C 3.314336 3.811308 4.251084 3.148363 4.228279 15 H 4.338210 4.713756 5.306653 4.137057 5.204813 16 H 3.476788 3.668595 4.281607 2.154175 2.510730 6 7 8 9 10 6 H 0.000000 7 C 2.085728 0.000000 8 C 2.636554 3.230687 0.000000 9 H 3.683785 4.184177 1.106107 0.000000 10 H 2.470776 3.715698 1.107817 1.768904 0.000000 11 C 3.111072 3.032361 1.539784 2.173379 2.173916 12 H 4.180071 4.075185 2.184971 2.314123 2.771301 13 H 3.347704 2.520959 2.184997 2.755752 3.054198 14 C 2.810914 2.926669 2.501785 3.383974 2.602209 15 H 3.806728 3.659619 3.465612 4.216077 3.579116 16 H 2.488348 1.083359 4.195848 5.202419 4.522134 11 12 13 14 15 11 C 0.000000 12 H 1.105898 0.000000 13 H 1.136868 1.771734 0.000000 14 C 1.447325 2.172009 2.033023 0.000000 15 H 2.156210 2.470605 2.566974 1.082970 0.000000 16 H 3.910812 4.950298 3.440152 3.463788 4.041879 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820874 -1.125744 0.170807 2 1 0 -0.947555 -1.184334 1.269920 3 1 0 -1.329148 -2.015568 -0.245849 4 6 0 -1.498936 0.151696 -0.353742 5 1 0 -2.575852 -0.034172 -0.547522 6 1 0 -1.079221 0.394452 -1.369563 7 6 0 -1.272576 1.306422 0.496231 8 6 0 0.672555 -1.181147 -0.186268 9 1 0 1.104815 -2.123833 0.198398 10 1 0 0.793643 -1.214985 -1.286927 11 6 0 1.466900 0.011739 0.376738 12 1 0 2.453514 -0.324843 0.745949 13 1 0 0.933848 0.394063 1.305260 14 6 0 1.477769 1.167368 -0.494555 15 1 0 2.248737 1.903125 -0.301959 16 1 0 -1.751806 2.224090 0.177025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7066897 3.2121997 2.2051521 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7190694197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000163 -0.000461 -0.002705 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255327178428 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0124 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 -0.000291296 0.000001192 -0.000000988 2 1 0.000024367 -0.000059459 0.000060469 3 1 0.000079352 -0.000004260 0.000068699 4 6 0.000189467 0.000167716 0.000363966 5 1 -0.000139831 -0.000129562 -0.000126992 6 1 -0.000027124 0.000067181 -0.000256567 7 6 0.000204606 0.000125550 0.000276134 8 6 0.000119555 0.000040157 0.000022531 9 1 -0.000003022 0.000062034 -0.000093528 10 1 0.000009964 -0.000036134 -0.000037160 11 6 0.000190299 -0.000832886 -0.000368245 12 1 0.000155639 0.000393249 0.000133418 13 1 -0.000225302 0.000308405 0.000256464 14 6 -0.000428228 0.000114289 -0.000054919 15 1 0.000090721 0.000018578 -0.000075646 16 1 0.000050833 -0.000236050 -0.000167636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832886 RMS 0.000212298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432075 RMS 0.000103298 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.11D-05 DEPred=-7.27D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 2.6472D+00 2.1104D-01 Trust test= 1.53D+00 RLast= 7.03D-02 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00242 0.00473 0.00524 0.01145 Eigenvalues --- 0.02577 0.02663 0.03283 0.03864 0.04315 Eigenvalues --- 0.04543 0.04756 0.05646 0.06179 0.06435 Eigenvalues --- 0.07765 0.08326 0.08442 0.08798 0.09211 Eigenvalues --- 0.09570 0.09821 0.11238 0.12585 0.13842 Eigenvalues --- 0.15868 0.21386 0.25772 0.28535 0.30219 Eigenvalues --- 0.31269 0.33356 0.36293 0.36508 0.37205 Eigenvalues --- 0.37233 0.37251 0.37394 0.37726 0.38395 Eigenvalues --- 0.38559 0.50487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.09211116D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47974 -1.84506 -0.14782 0.59626 -0.08312 Iteration 1 RMS(Cart)= 0.00997207 RMS(Int)= 0.00008033 Iteration 2 RMS(Cart)= 0.00009095 RMS(Int)= 0.00003015 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09370 -0.00008 -0.00064 0.00014 -0.00050 2.09320 R2 2.09046 -0.00008 -0.00064 0.00020 -0.00044 2.09002 R3 2.90721 0.00007 0.00004 -0.00004 -0.00001 2.90720 R4 2.90361 -0.00004 0.00071 0.00012 0.00083 2.90444 R5 2.09738 0.00022 -0.00048 -0.00029 -0.00077 2.09661 R6 2.12708 -0.00027 0.00045 0.00076 0.00121 2.12829 R7 2.74309 0.00011 0.00012 -0.00048 -0.00033 2.74276 R8 5.53060 -0.00011 -0.03465 -0.01349 -0.04815 5.48245 R9 2.04725 0.00024 -0.00047 0.00005 -0.00042 2.04683 R10 2.09024 0.00006 -0.00062 0.00017 -0.00045 2.08979 R11 2.09347 -0.00002 -0.00063 0.00016 -0.00047 2.09300 R12 2.90977 -0.00009 -0.00043 -0.00004 -0.00050 2.90927 R13 2.08985 0.00043 -0.00086 0.00020 -0.00066 2.08919 R14 2.14837 -0.00033 0.00215 -0.00060 0.00155 2.14992 R15 2.73505 -0.00021 -0.00019 0.00009 -0.00008 2.73497 R16 2.04652 0.00007 -0.00068 0.00017 -0.00051 2.04601 A1 1.85310 0.00002 0.00002 0.00009 0.00010 1.85321 A2 1.90897 -0.00001 0.00047 -0.00024 0.00023 1.90920 A3 1.91746 0.00002 -0.00036 0.00002 -0.00032 1.91714 A4 1.91451 0.00002 0.00021 -0.00033 -0.00011 1.91440 A5 1.90715 0.00001 0.00018 -0.00004 0.00013 1.90728 A6 1.95961 -0.00005 -0.00049 0.00048 -0.00003 1.95958 A7 1.92637 -0.00009 0.00033 -0.00004 0.00028 1.92665 A8 1.89910 -0.00003 -0.00034 -0.00010 -0.00046 1.89864 A9 1.97377 0.00018 0.00101 0.00011 0.00116 1.97493 A10 1.81353 0.00003 0.00037 0.00023 0.00061 1.81414 A11 1.96791 -0.00003 0.00408 0.00228 0.00633 1.97424 A12 1.87416 -0.00008 -0.00590 -0.00265 -0.00855 1.86561 A13 1.48120 -0.00015 0.00274 -0.00002 0.00272 1.48391 A14 2.01786 0.00003 0.00001 0.00013 -0.00004 2.01782 A15 1.93500 0.00017 0.01916 0.00592 0.02508 1.96007 A16 1.90683 0.00001 0.00010 -0.00017 -0.00007 1.90676 A17 1.91583 -0.00008 -0.00026 0.00032 0.00008 1.91591 A18 1.96981 0.00005 -0.00114 0.00017 -0.00099 1.96881 A19 1.85123 0.00004 0.00037 0.00008 0.00045 1.85168 A20 1.90868 -0.00002 0.00083 -0.00045 0.00040 1.90908 A21 1.90769 0.00001 0.00019 0.00004 0.00023 1.90791 A22 1.92466 0.00012 0.00030 0.00003 0.00034 1.92500 A23 1.89365 -0.00005 -0.00022 -0.00012 -0.00035 1.89331 A24 1.98486 -0.00014 0.00135 -0.00015 0.00123 1.98609 A25 1.82140 -0.00011 0.00207 -0.00011 0.00196 1.82336 A26 2.02338 -0.00004 0.00043 -0.00004 0.00037 2.02375 A27 1.79946 0.00022 -0.00427 0.00040 -0.00386 1.79561 A28 1.39700 0.00016 0.00971 0.00555 0.01527 1.41228 A29 2.02723 -0.00011 0.00082 -0.00042 0.00040 2.02763 A30 3.42423 0.00005 0.01053 0.00513 0.01567 3.43990 A31 4.11087 0.00007 0.00198 0.00055 0.00251 4.11338 D1 -1.50053 -0.00002 -0.00567 -0.00363 -0.00931 -1.50983 D2 2.80323 0.00001 -0.00609 -0.00383 -0.00992 2.79330 D3 0.72231 0.00001 0.00090 -0.00050 0.00039 0.72270 D4 0.52533 0.00002 -0.00526 -0.00385 -0.00912 0.51621 D5 -1.45410 0.00004 -0.00568 -0.00405 -0.00973 -1.46383 D6 2.74817 0.00004 0.00131 -0.00072 0.00058 2.74874 D7 2.64938 0.00001 -0.00522 -0.00381 -0.00905 2.64033 D8 0.66995 0.00003 -0.00564 -0.00401 -0.00966 0.66029 D9 -1.41097 0.00003 0.00135 -0.00069 0.00065 -1.41032 D10 1.02960 0.00002 -0.00096 -0.00133 -0.00230 1.02730 D11 3.05273 0.00003 -0.00060 -0.00115 -0.00175 3.05097 D12 -1.09783 0.00001 -0.00133 -0.00075 -0.00209 -1.09992 D13 -0.99689 -0.00002 -0.00088 -0.00142 -0.00231 -0.99921 D14 1.02623 -0.00001 -0.00052 -0.00124 -0.00177 1.02447 D15 -3.12432 -0.00003 -0.00125 -0.00084 -0.00210 -3.12643 D16 -3.12514 -0.00002 -0.00095 -0.00129 -0.00225 -3.12739 D17 -1.10201 0.00000 -0.00059 -0.00111 -0.00170 -1.10371 D18 1.03062 -0.00002 -0.00132 -0.00071 -0.00204 1.02858 D19 1.23359 -0.00006 0.00029 0.00066 0.00092 1.23451 D20 -3.11744 0.00007 0.02290 0.00725 0.03013 -3.08731 D21 -2.84876 -0.00006 0.00500 0.00261 0.00759 -2.84117 D22 -0.91661 0.00007 0.02760 0.00919 0.03681 -0.87980 D23 -0.86165 -0.00008 0.00405 0.00250 0.00653 -0.85512 D24 1.07050 0.00004 0.02666 0.00909 0.03574 1.10624 D25 -1.26074 0.00002 0.00438 0.00102 0.00545 -1.25528 D26 3.00685 0.00003 0.00190 0.00039 0.00213 3.00898 D27 2.45023 0.00007 0.00990 0.00778 0.01766 2.46789 D28 0.46534 0.00016 0.00739 0.00795 0.01533 0.48067 D29 -1.52585 0.00000 0.01200 0.00761 0.01960 -1.50626 D30 0.32384 0.00004 0.00994 0.00820 0.01813 0.34197 D31 -1.66105 0.00013 0.00744 0.00837 0.01581 -1.64524 D32 2.63094 -0.00003 0.01204 0.00803 0.02007 2.65102 D33 -1.69576 0.00000 0.00893 0.00833 0.01724 -1.67852 D34 2.60254 0.00009 0.00642 0.00850 0.01492 2.61746 D35 0.61134 -0.00007 0.01103 0.00817 0.01918 0.63053 D36 1.28450 0.00004 -0.00463 -0.00347 -0.00815 1.27636 D37 -2.82637 -0.00003 -0.00661 -0.00402 -0.01065 -2.83702 D38 -2.74042 0.00004 -0.00243 -0.00361 -0.00607 -2.74649 D39 -0.56811 -0.00003 -0.00440 -0.00416 -0.00857 -0.57668 D40 -0.76216 0.00003 -0.00244 -0.00350 -0.00596 -0.76812 D41 1.41016 -0.00004 -0.00442 -0.00405 -0.00847 1.40169 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.034871 0.001800 NO RMS Displacement 0.009965 0.001200 NO Predicted change in Energy=-5.396180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.057125 2.257079 -0.001686 2 1 0 -2.870414 2.799457 -0.949267 3 1 0 -4.144743 2.058989 0.030905 4 6 0 -2.287877 0.924858 -0.015642 5 1 0 -2.892236 0.134676 -0.506874 6 1 0 -2.174505 0.560437 1.043966 7 6 0 -0.950176 1.043968 -0.566049 8 6 0 -2.666646 3.142833 1.192138 9 1 0 -3.257453 4.077156 1.161540 10 1 0 -2.940209 2.637464 2.138963 11 6 0 -1.166363 3.487510 1.213905 12 1 0 -1.017706 4.532383 1.543124 13 1 0 -0.776335 3.467902 0.145342 14 6 0 -0.348254 2.492903 1.874271 15 1 0 0.642289 2.811453 2.173592 16 1 0 -0.391647 0.119175 -0.643425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107676 0.000000 3 H 1.105990 1.770013 0.000000 4 C 1.538425 2.173737 2.176321 0.000000 5 H 2.187921 2.701342 2.358169 1.109480 0.000000 6 H 2.179679 3.077415 2.674657 1.126243 1.761112 7 C 2.495872 2.629813 3.404685 1.451406 2.145206 8 C 1.536962 2.178313 2.169782 2.553745 3.462159 9 H 2.169311 2.497563 2.477624 3.501831 4.296527 10 H 2.177324 3.093264 2.495886 2.828582 3.642348 11 C 2.562540 2.838402 3.508692 3.055613 4.145023 12 H 3.423840 3.556342 4.264135 4.130051 5.201555 13 H 2.586448 2.455637 3.652986 2.962726 4.001602 14 C 3.303455 3.798373 4.242595 3.129325 4.207485 15 H 4.327220 4.700157 5.298395 4.115563 5.181013 16 H 3.476670 3.663569 4.278239 2.153816 2.504362 6 7 8 9 10 6 H 0.000000 7 C 2.079647 0.000000 8 C 2.633045 3.231521 0.000000 9 H 3.681564 4.184295 1.105870 0.000000 10 H 2.469688 3.717062 1.107570 1.768817 0.000000 11 C 3.100482 3.030821 1.539522 2.173266 2.173670 12 H 4.166977 4.077034 2.184729 2.317175 2.764373 13 H 3.348994 2.532144 2.185115 2.749508 3.057205 14 C 2.785503 2.901186 2.502530 3.388404 2.609443 15 H 3.778552 3.628440 3.467292 4.223061 3.586887 16 H 2.494110 1.083136 4.205642 5.209257 4.536367 11 12 13 14 15 11 C 0.000000 12 H 1.105551 0.000000 13 H 1.137688 1.773464 0.000000 14 C 1.447283 2.171936 2.030536 0.000000 15 H 2.156217 2.472787 2.560707 1.082701 0.000000 16 H 3.923715 4.964811 3.461807 3.460529 4.031497 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811693 -1.131023 0.173235 2 1 0 -0.935771 -1.188406 1.272443 3 1 0 -1.316817 -2.023498 -0.240954 4 6 0 -1.496274 0.142556 -0.352213 5 1 0 -2.570289 -0.050521 -0.552609 6 1 0 -1.071572 0.390932 -1.365308 7 6 0 -1.273707 1.300670 0.493845 8 6 0 0.681751 -1.180458 -0.186530 9 1 0 1.119208 -2.119337 0.200879 10 1 0 0.801032 -1.217356 -1.287040 11 6 0 1.469889 0.018677 0.371180 12 1 0 2.465732 -0.307442 0.723579 13 1 0 0.944295 0.390887 1.309021 14 6 0 1.452506 1.180851 -0.491189 15 1 0 2.210745 1.929464 -0.299116 16 1 0 -1.781396 2.207638 0.189141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6981069 3.2339238 2.2107740 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7757872619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000236 -0.000960 -0.003803 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255310171611 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0123 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 -0.000139003 0.000067915 0.000248033 2 1 0.000034012 -0.000030159 -0.000021549 3 1 -0.000015968 -0.000018752 0.000078229 4 6 0.000164174 0.000166885 0.000174653 5 1 -0.000140971 -0.000113241 -0.000114819 6 1 -0.000031494 0.000020817 -0.000158971 7 6 0.000072293 0.000150761 0.000192779 8 6 0.000130854 -0.000110738 -0.000178858 9 1 -0.000061906 0.000148242 -0.000084088 10 1 -0.000003457 -0.000058344 0.000031528 11 6 0.000388986 -0.000973141 -0.000741264 12 1 0.000199933 0.000489017 0.000145304 13 1 -0.000392478 0.000449347 0.000553814 14 6 -0.000541784 0.000017536 0.000010857 15 1 0.000171392 0.000078055 -0.000053255 16 1 0.000165416 -0.000284199 -0.000082394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973141 RMS 0.000269035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662461 RMS 0.000134548 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.70D-05 DEPred=-5.40D-06 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 2.6472D+00 3.1515D-01 Trust test= 3.15D+00 RLast= 1.05D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00201 0.00424 0.00483 0.01252 Eigenvalues --- 0.02562 0.02663 0.03263 0.03878 0.04287 Eigenvalues --- 0.04430 0.04711 0.05796 0.06384 0.06522 Eigenvalues --- 0.07762 0.08323 0.08418 0.08750 0.09146 Eigenvalues --- 0.09640 0.09876 0.11258 0.12523 0.14069 Eigenvalues --- 0.15826 0.21056 0.26085 0.28619 0.30345 Eigenvalues --- 0.31280 0.33527 0.36536 0.36846 0.37210 Eigenvalues --- 0.37233 0.37252 0.37666 0.37843 0.38290 Eigenvalues --- 0.39172 0.52237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.38539786D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.53936 -3.23775 0.19067 0.67787 -0.17015 Iteration 1 RMS(Cart)= 0.02576085 RMS(Int)= 0.00047641 Iteration 2 RMS(Cart)= 0.00058043 RMS(Int)= 0.00015598 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09320 0.00001 -0.00090 0.00000 -0.00090 2.09230 R2 2.09002 0.00002 -0.00077 0.00014 -0.00063 2.08938 R3 2.90720 0.00009 0.00015 0.00012 0.00019 2.90739 R4 2.90444 -0.00016 0.00145 -0.00028 0.00123 2.90567 R5 2.09661 0.00021 -0.00086 -0.00074 -0.00161 2.09501 R6 2.12829 -0.00016 0.00181 0.00111 0.00291 2.13121 R7 2.74276 0.00010 -0.00078 0.00030 -0.00028 2.74248 R8 5.48245 -0.00009 -0.09415 -0.02452 -0.11876 5.36368 R9 2.04683 0.00033 -0.00037 0.00009 -0.00028 2.04655 R10 2.08979 0.00016 -0.00057 0.00015 -0.00042 2.08937 R11 2.09300 0.00005 -0.00068 -0.00018 -0.00086 2.09215 R12 2.90927 -0.00005 -0.00108 -0.00004 -0.00125 2.90802 R13 2.08919 0.00053 -0.00010 -0.00005 -0.00014 2.08905 R14 2.14992 -0.00066 0.00154 -0.00132 0.00022 2.15014 R15 2.73497 -0.00017 -0.00030 0.00074 0.00059 2.73556 R16 2.04601 0.00017 -0.00059 0.00015 -0.00044 2.04557 A1 1.85321 0.00002 0.00065 -0.00018 0.00046 1.85367 A2 1.90920 -0.00001 0.00003 0.00004 -0.00001 1.90919 A3 1.91714 0.00001 -0.00054 -0.00015 -0.00056 1.91658 A4 1.91440 0.00000 -0.00049 -0.00041 -0.00075 1.91365 A5 1.90728 0.00000 -0.00024 -0.00018 -0.00049 1.90679 A6 1.95958 -0.00003 0.00059 0.00082 0.00131 1.96089 A7 1.92665 -0.00008 -0.00018 0.00020 -0.00001 1.92664 A8 1.89864 -0.00006 -0.00078 -0.00037 -0.00132 1.89732 A9 1.97493 0.00020 0.00270 0.00058 0.00328 1.97821 A10 1.81414 0.00003 0.00121 0.00038 0.00168 1.81581 A11 1.97424 -0.00002 0.01149 0.00317 0.01451 1.98876 A12 1.86561 -0.00008 -0.01568 -0.00431 -0.01988 1.84573 A13 1.48391 -0.00016 0.00561 0.00175 0.00729 1.49120 A14 2.01782 0.00005 -0.00031 0.00109 -0.00002 2.01780 A15 1.96007 0.00013 0.04825 0.00968 0.05798 2.01805 A16 1.90676 0.00002 -0.00067 0.00024 -0.00047 1.90629 A17 1.91591 -0.00010 -0.00003 -0.00002 0.00008 1.91599 A18 1.96881 0.00007 -0.00139 -0.00019 -0.00172 1.96709 A19 1.85168 0.00004 0.00135 -0.00008 0.00125 1.85293 A20 1.90908 -0.00004 0.00051 0.00025 0.00092 1.90999 A21 1.90791 0.00000 0.00039 -0.00020 0.00013 1.90804 A22 1.92500 0.00017 0.00059 -0.00011 0.00059 1.92559 A23 1.89331 -0.00008 -0.00055 0.00036 -0.00032 1.89298 A24 1.98609 -0.00020 0.00212 -0.00032 0.00183 1.98792 A25 1.82336 -0.00016 0.00200 0.00011 0.00210 1.82546 A26 2.02375 -0.00004 -0.00103 -0.00109 -0.00221 2.02154 A27 1.79561 0.00032 -0.00345 0.00132 -0.00205 1.79356 A28 1.41228 0.00018 0.02920 0.01044 0.03972 1.45199 A29 2.02763 -0.00015 0.00006 -0.00082 -0.00080 2.02683 A30 3.43990 0.00003 0.02926 0.00962 0.03892 3.47882 A31 4.11338 0.00006 0.01049 -0.00098 0.00935 4.12273 D1 -1.50983 -0.00002 -0.01419 -0.00503 -0.01928 -1.52912 D2 2.79330 0.00002 -0.01511 -0.00539 -0.02055 2.77276 D3 0.72270 0.00004 0.00337 -0.00011 0.00316 0.72585 D4 0.51621 0.00000 -0.01367 -0.00545 -0.01916 0.49705 D5 -1.46383 0.00005 -0.01458 -0.00581 -0.02043 -1.48426 D6 2.74874 0.00007 0.00390 -0.00053 0.00328 2.75202 D7 2.64033 -0.00001 -0.01392 -0.00542 -0.01944 2.62089 D8 0.66029 0.00003 -0.01484 -0.00578 -0.02070 0.63958 D9 -1.41032 0.00005 0.00364 -0.00050 0.00300 -1.40732 D10 1.02730 0.00003 -0.00699 0.00179 -0.00523 1.02207 D11 3.05097 0.00004 -0.00576 0.00183 -0.00395 3.04703 D12 -1.09992 0.00002 -0.00623 0.00143 -0.00491 -1.10483 D13 -0.99921 -0.00001 -0.00733 0.00220 -0.00518 -1.00439 D14 1.02447 0.00000 -0.00609 0.00223 -0.00390 1.02057 D15 -3.12643 -0.00002 -0.00657 0.00183 -0.00486 -3.13129 D16 -3.12739 0.00000 -0.00693 0.00230 -0.00475 -3.13214 D17 -1.10371 0.00001 -0.00570 0.00233 -0.00347 -1.10718 D18 1.02858 0.00000 -0.00617 0.00193 -0.00443 1.02414 D19 1.23451 -0.00009 0.00114 -0.00136 -0.00048 1.23403 D20 -3.08731 -0.00002 0.05753 0.01037 0.06778 -3.01952 D21 -2.84117 -0.00005 0.01289 0.00210 0.01490 -2.82626 D22 -0.87980 0.00002 0.06929 0.01383 0.08317 -0.79663 D23 -0.85512 -0.00008 0.01093 0.00162 0.01233 -0.84280 D24 1.10624 -0.00001 0.06733 0.01335 0.08060 1.18684 D25 -1.25528 0.00001 0.00974 0.00463 0.01463 -1.24066 D26 3.00898 0.00000 0.00314 0.00175 0.00416 3.01313 D27 2.46789 0.00007 0.03734 0.01350 0.05074 2.51863 D28 0.48067 0.00022 0.03495 0.01323 0.04810 0.52878 D29 -1.50626 -0.00001 0.03835 0.01156 0.04980 -1.45645 D30 0.34197 0.00003 0.03876 0.01313 0.05185 0.39382 D31 -1.64524 0.00018 0.03638 0.01287 0.04921 -1.59603 D32 2.65102 -0.00006 0.03977 0.01120 0.05091 2.70193 D33 -1.67852 0.00000 0.03663 0.01320 0.04976 -1.62875 D34 2.61746 0.00015 0.03425 0.01293 0.04713 2.66458 D35 0.63053 -0.00009 0.03764 0.01127 0.04883 0.67935 D36 1.27636 0.00002 -0.01513 -0.00682 -0.02223 1.25413 D37 -2.83702 -0.00003 -0.02562 -0.00584 -0.03157 -2.86859 D38 -2.74649 0.00003 -0.01314 -0.00836 -0.02169 -2.76818 D39 -0.57668 -0.00003 -0.02363 -0.00738 -0.03104 -0.60772 D40 -0.76812 0.00002 -0.01340 -0.00790 -0.02147 -0.78959 D41 1.40169 -0.00004 -0.02389 -0.00692 -0.03081 1.37087 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.097428 0.001800 NO RMS Displacement 0.025707 0.001200 NO Predicted change in Energy=-1.275575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.051640 2.255915 -0.005024 2 1 0 -2.857543 2.793058 -0.953544 3 1 0 -4.138622 2.055006 0.019000 4 6 0 -2.279558 0.925145 -0.004459 5 1 0 -2.885463 0.126885 -0.478508 6 1 0 -2.156702 0.578668 1.061731 7 6 0 -0.935145 1.040093 -0.538773 8 6 0 -2.675049 3.150911 1.187207 9 1 0 -3.264627 4.085137 1.141599 10 1 0 -2.959537 2.652817 2.134136 11 6 0 -1.175162 3.493220 1.222557 12 1 0 -1.025001 4.523294 1.594680 13 1 0 -0.785270 3.514844 0.153858 14 6 0 -0.355283 2.473312 1.841525 15 1 0 0.645639 2.773040 2.124473 16 1 0 -0.400437 0.106901 -0.665655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107197 0.000000 3 H 1.105655 1.769668 0.000000 4 C 1.538525 2.173460 2.175605 0.000000 5 H 2.187366 2.708305 2.352780 1.108630 0.000000 6 H 2.179916 3.075066 2.682326 1.127786 1.762821 7 C 2.498531 2.634490 3.406380 1.451258 2.154373 8 C 1.537613 2.178113 2.169738 2.555488 3.458846 9 H 2.169369 2.494957 2.479018 3.502765 4.293748 10 H 2.177618 3.092546 2.494278 2.832104 3.634794 11 C 2.561064 2.838318 3.507008 3.052912 4.141372 12 H 3.436179 3.584044 4.274324 4.132534 5.204598 13 H 2.597417 2.457973 3.659820 2.994078 4.035959 14 C 3.275262 3.765096 4.220217 3.083393 4.158135 15 H 4.297912 4.663355 5.276149 4.062493 5.123118 16 H 3.476143 3.651807 4.270585 2.153555 2.492144 6 7 8 9 10 6 H 0.000000 7 C 2.065605 0.000000 8 C 2.626949 3.234474 0.000000 9 H 3.678206 4.185980 1.105649 0.000000 10 H 2.469148 3.720683 1.107116 1.769110 0.000000 11 C 3.079594 3.029476 1.538858 2.173196 2.172843 12 H 4.138219 4.085631 2.184520 2.326626 2.744472 13 H 3.365440 2.574217 2.184381 2.729116 3.064642 14 C 2.728162 2.838340 2.503714 3.398846 2.626782 15 H 3.714540 3.548924 3.471055 4.240026 3.607193 16 H 2.508165 1.082987 4.227642 5.224569 4.568317 11 12 13 14 15 11 C 0.000000 12 H 1.105476 0.000000 13 H 1.137805 1.774939 0.000000 14 C 1.447596 2.170686 2.029260 0.000000 15 H 2.155790 2.476915 2.545800 1.082471 0.000000 16 H 3.953821 5.000372 3.526156 3.447882 3.998424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785423 -1.145122 0.179706 2 1 0 -0.902822 -1.199431 1.279322 3 1 0 -1.279876 -2.045964 -0.228304 4 6 0 -1.491417 0.116041 -0.347644 5 1 0 -2.558088 -0.098747 -0.560109 6 1 0 -1.058996 0.377844 -1.355797 7 6 0 -1.280694 1.284485 0.486912 8 6 0 0.707454 -1.176142 -0.187187 9 1 0 1.159935 -2.104813 0.206882 10 1 0 0.821979 -1.220268 -1.287479 11 6 0 1.478173 0.039735 0.356617 12 1 0 2.499087 -0.256880 0.659652 13 1 0 0.980208 0.379826 1.321484 14 6 0 1.386064 1.215686 -0.482544 15 1 0 2.108336 1.998073 -0.287772 16 1 0 -1.854702 2.162267 0.216964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6797245 3.2851477 2.2232285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8995772197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000499 -0.002704 -0.010656 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255270682379 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0123 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 0.000179653 0.000124654 0.000568887 2 1 0.000042752 0.000024564 -0.000157026 3 1 -0.000175545 -0.000056897 0.000043495 4 6 0.000173168 0.000161232 -0.000148813 5 1 -0.000075161 -0.000049823 -0.000136737 6 1 -0.000061777 -0.000088001 0.000036961 7 6 -0.000312401 0.000206972 0.000186126 8 6 0.000117627 -0.000350815 -0.000441459 9 1 -0.000123383 0.000230346 -0.000036872 10 1 -0.000050063 -0.000083525 0.000162885 11 6 0.000658424 -0.000844432 -0.001340607 12 1 0.000224267 0.000519931 0.000170735 13 1 -0.000600865 0.000602361 0.000957192 14 6 -0.000594265 -0.000235559 0.000072062 15 1 0.000286725 0.000117770 -0.000063955 16 1 0.000310845 -0.000278780 0.000127127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340607 RMS 0.000376471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093506 RMS 0.000184492 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -3.95D-05 DEPred=-1.28D-05 R= 3.10D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.6472D+00 7.8841D-01 Trust test= 3.10D+00 RLast= 2.63D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00214 0.00394 0.00504 0.01484 Eigenvalues --- 0.02591 0.02665 0.03257 0.03875 0.04277 Eigenvalues --- 0.04325 0.04712 0.05938 0.06375 0.07027 Eigenvalues --- 0.07726 0.08316 0.08356 0.08597 0.09063 Eigenvalues --- 0.09699 0.09872 0.11502 0.12409 0.14646 Eigenvalues --- 0.15762 0.20495 0.26369 0.28726 0.30629 Eigenvalues --- 0.31336 0.33693 0.36557 0.36972 0.37209 Eigenvalues --- 0.37230 0.37255 0.37710 0.37958 0.38140 Eigenvalues --- 0.39519 0.53389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.74710933D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.21877 5.85218 -4.89531 -1.24873 1.51063 Iteration 1 RMS(Cart)= 0.02020693 RMS(Int)= 0.00046460 Iteration 2 RMS(Cart)= 0.00031398 RMS(Int)= 0.00039047 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00039047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09230 0.00015 -0.00096 0.00017 -0.00079 2.09151 R2 2.08938 0.00018 -0.00105 0.00036 -0.00069 2.08870 R3 2.90739 0.00006 0.00020 0.00007 0.00007 2.90747 R4 2.90567 -0.00024 0.00147 -0.00031 0.00128 2.90695 R5 2.09501 0.00014 0.00045 -0.00135 -0.00090 2.09411 R6 2.13121 0.00006 -0.00040 0.00233 0.00193 2.13314 R7 2.74248 -0.00011 -0.00090 0.00043 0.00000 2.74248 R8 5.36368 -0.00022 -0.04553 -0.04098 -0.08671 5.27698 R9 2.04655 0.00038 -0.00045 0.00029 -0.00016 2.04639 R10 2.08937 0.00026 -0.00084 0.00053 -0.00031 2.08907 R11 2.09215 0.00019 -0.00054 -0.00020 -0.00074 2.09141 R12 2.90802 0.00009 -0.00082 -0.00010 -0.00125 2.90677 R13 2.08905 0.00057 -0.00009 0.00022 0.00013 2.08917 R14 2.15014 -0.00109 0.00342 -0.00234 0.00108 2.15122 R15 2.73556 0.00002 -0.00166 0.00119 -0.00013 2.73543 R16 2.04557 0.00028 -0.00086 0.00045 -0.00041 2.04516 A1 1.85367 0.00001 0.00081 -0.00018 0.00059 1.85425 A2 1.90919 0.00002 0.00026 -0.00038 -0.00029 1.90890 A3 1.91658 -0.00001 -0.00056 -0.00009 -0.00036 1.91623 A4 1.91365 -0.00007 0.00016 -0.00064 -0.00016 1.91349 A5 1.90679 0.00004 0.00007 -0.00042 -0.00049 1.90629 A6 1.96089 0.00000 -0.00066 0.00161 0.00070 1.96159 A7 1.92664 -0.00001 -0.00040 0.00054 -0.00001 1.92663 A8 1.89732 -0.00012 0.00006 -0.00112 -0.00148 1.89584 A9 1.97821 0.00019 0.00175 0.00078 0.00265 1.98086 A10 1.81581 0.00002 0.00033 0.00056 0.00111 1.81692 A11 1.98876 -0.00005 0.00487 0.00686 0.01134 2.00010 A12 1.84573 -0.00005 -0.00697 -0.00849 -0.01526 1.83047 A13 1.49120 -0.00005 0.00326 -0.00237 0.00067 1.49187 A14 2.01780 0.00008 -0.00068 0.00156 -0.00123 2.01657 A15 2.01805 -0.00002 0.02769 0.01472 0.04258 2.06063 A16 1.90629 0.00007 -0.00076 0.00026 -0.00058 1.90571 A17 1.91599 -0.00010 -0.00048 0.00012 -0.00003 1.91597 A18 1.96709 0.00006 -0.00096 0.00024 -0.00113 1.96597 A19 1.85293 0.00002 0.00137 -0.00009 0.00122 1.85415 A20 1.90999 -0.00009 0.00032 0.00008 0.00076 1.91076 A21 1.90804 0.00005 0.00065 -0.00063 -0.00011 1.90793 A22 1.92559 0.00024 0.00050 -0.00024 0.00051 1.92610 A23 1.89298 -0.00014 -0.00064 0.00011 -0.00083 1.89215 A24 1.98792 -0.00028 0.00238 -0.00044 0.00210 1.99001 A25 1.82546 -0.00023 0.00166 0.00006 0.00170 1.82716 A26 2.02154 -0.00005 0.00034 -0.00117 -0.00109 2.02044 A27 1.79356 0.00046 -0.00486 0.00200 -0.00269 1.79086 A28 1.45199 0.00018 0.00926 0.01898 0.02844 1.48043 A29 2.02683 -0.00017 0.00134 -0.00134 -0.00010 2.02672 A30 3.47882 0.00001 0.01060 0.01764 0.02834 3.50715 A31 4.12273 0.00003 0.01173 -0.00653 0.00482 4.12755 D1 -1.52912 0.00001 -0.00321 -0.01467 -0.01801 -1.54713 D2 2.77276 0.00006 -0.00342 -0.01500 -0.01851 2.75424 D3 0.72585 0.00008 0.00422 -0.00416 -0.00016 0.72569 D4 0.49705 0.00000 -0.00199 -0.01546 -0.01756 0.47949 D5 -1.48426 0.00005 -0.00220 -0.01580 -0.01806 -1.50232 D6 2.75202 0.00008 0.00543 -0.00495 0.00029 2.75231 D7 2.62089 0.00001 -0.00223 -0.01537 -0.01783 2.60307 D8 0.63958 0.00005 -0.00244 -0.01570 -0.01833 0.62125 D9 -1.40732 0.00008 0.00519 -0.00486 0.00002 -1.40730 D10 1.02207 0.00004 -0.00771 -0.00262 -0.01042 1.01165 D11 3.04703 0.00004 -0.00676 -0.00251 -0.00930 3.03773 D12 -1.10483 0.00007 -0.00693 -0.00307 -0.01023 -1.11506 D13 -1.00439 0.00001 -0.00841 -0.00211 -0.01065 -1.01504 D14 1.02057 0.00001 -0.00746 -0.00199 -0.00952 1.01104 D15 -3.13129 0.00004 -0.00763 -0.00255 -0.01045 3.14144 D16 -3.13214 0.00006 -0.00821 -0.00207 -0.01057 3.14048 D17 -1.10718 0.00006 -0.00727 -0.00196 -0.00944 -1.11663 D18 1.02414 0.00010 -0.00744 -0.00252 -0.01037 1.01377 D19 1.23403 -0.00014 0.00227 0.00298 0.00470 1.23873 D20 -3.01952 -0.00018 0.03435 0.01851 0.05253 -2.96699 D21 -2.82626 -0.00004 0.00688 0.01048 0.01724 -2.80902 D22 -0.79663 -0.00008 0.03895 0.02601 0.06508 -0.73155 D23 -0.84280 -0.00007 0.00590 0.00944 0.01487 -0.82793 D24 1.18684 -0.00011 0.03798 0.02496 0.06270 1.24954 D25 -1.24066 0.00001 0.00205 0.00376 0.00638 -1.23428 D26 3.01313 -0.00004 0.00139 0.00101 0.00048 3.01362 D27 2.51863 0.00007 0.01164 0.02818 0.03958 2.55820 D28 0.52878 0.00028 0.00975 0.02817 0.03774 0.56652 D29 -1.45645 -0.00003 0.01476 0.02590 0.04041 -1.41605 D30 0.39382 0.00001 0.01303 0.02762 0.04054 0.43436 D31 -1.59603 0.00023 0.01114 0.02762 0.03870 -1.55733 D32 2.70193 -0.00009 0.01615 0.02534 0.04136 2.74329 D33 -1.62875 0.00001 0.01084 0.02804 0.03870 -1.59005 D34 2.66458 0.00023 0.00895 0.02804 0.03687 2.70145 D35 0.67935 -0.00008 0.01396 0.02576 0.03953 0.71888 D36 1.25413 -0.00005 -0.00212 -0.01184 -0.01462 1.23951 D37 -2.86859 -0.00008 -0.01385 -0.00531 -0.01944 -2.88803 D38 -2.76818 -0.00002 0.00138 -0.01377 -0.01284 -2.78102 D39 -0.60772 -0.00005 -0.01035 -0.00724 -0.01766 -0.62538 D40 -0.78959 -0.00003 0.00041 -0.01298 -0.01298 -0.80256 D41 1.37087 -0.00006 -0.01132 -0.00645 -0.01779 1.35308 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.071503 0.001800 NO RMS Displacement 0.020188 0.001200 NO Predicted change in Energy=-2.623813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048752 2.254246 -0.006930 2 1 0 -2.852138 2.786525 -0.957186 3 1 0 -4.134614 2.048922 0.013431 4 6 0 -2.271248 0.926642 0.004690 5 1 0 -2.878668 0.119526 -0.450953 6 1 0 -2.135810 0.597573 1.075942 7 6 0 -0.924245 1.040371 -0.523323 8 6 0 -2.681927 3.158565 1.182180 9 1 0 -3.267638 4.094166 1.121399 10 1 0 -2.977663 2.669391 2.129857 11 6 0 -1.181683 3.494799 1.229707 12 1 0 -1.028288 4.512857 1.632518 13 1 0 -0.790428 3.544902 0.161856 14 6 0 -0.363295 2.455623 1.817660 15 1 0 0.643906 2.740630 2.092600 16 1 0 -0.406910 0.103506 -0.688642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106781 0.000000 3 H 1.105291 1.769435 0.000000 4 C 1.538564 2.172972 2.175252 0.000000 5 H 2.187033 2.714748 2.348535 1.108154 0.000000 6 H 2.179597 3.072173 2.688970 1.128809 1.764023 7 C 2.500737 2.637056 3.407601 1.451258 2.161703 8 C 1.538290 2.178135 2.169696 2.556682 3.455660 9 H 2.169411 2.490598 2.482390 3.503290 4.292010 10 H 2.177903 3.091814 2.490537 2.837698 3.629351 11 C 2.560116 2.841580 3.505665 3.046843 4.134833 12 H 3.445488 3.607384 4.282718 4.129856 5.202510 13 H 2.606590 2.465368 3.666547 3.012112 4.058261 14 C 3.252901 3.742140 4.200416 3.043835 4.114737 15 H 4.275549 4.639572 5.256962 4.018463 5.074286 16 H 3.474154 3.640034 4.263018 2.152677 2.483212 6 7 8 9 10 6 H 0.000000 7 C 2.054655 0.000000 8 C 2.620727 3.238045 0.000000 9 H 3.675495 4.185960 1.105487 0.000000 10 H 2.472223 3.729558 1.106726 1.769479 0.000000 11 C 3.054165 3.027145 1.538195 2.173058 2.171892 12 H 4.106802 4.088598 2.184361 2.334787 2.728695 13 H 3.366356 2.600010 2.183595 2.712745 3.069780 14 C 2.672883 2.792456 2.504799 3.406583 2.641607 15 H 3.654190 3.491852 3.473427 4.251525 3.622461 16 H 2.519316 1.082904 4.243708 5.233104 4.597442 11 12 13 14 15 11 C 0.000000 12 H 1.105544 0.000000 13 H 1.138375 1.776615 0.000000 14 C 1.447527 2.169955 2.027477 0.000000 15 H 2.155488 2.479656 2.536127 1.082254 0.000000 16 H 3.972557 5.021580 3.565619 3.437428 3.974159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763063 -1.157748 0.182417 2 1 0 -0.879580 -1.211719 1.281723 3 1 0 -1.246152 -2.064763 -0.224544 4 6 0 -1.484737 0.093926 -0.346430 5 1 0 -2.543623 -0.138914 -0.575670 6 1 0 -1.041033 0.370124 -1.346956 7 6 0 -1.290557 1.268022 0.484199 8 6 0 0.730803 -1.171670 -0.184338 9 1 0 1.195860 -2.089144 0.220708 10 1 0 0.845995 -1.225811 -1.283721 11 6 0 1.482230 0.061321 0.345883 12 1 0 2.520364 -0.207250 0.614910 13 1 0 1.002713 0.379781 1.327996 14 6 0 1.331066 1.242444 -0.477180 15 1 0 2.024843 2.050181 -0.283511 16 1 0 -1.913836 2.119742 0.241757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6661397 3.3264928 2.2344475 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0132446760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000191 -0.001520 -0.009366 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255263297618 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0123 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 0.000542313 0.000246372 0.000866995 2 1 0.000036594 0.000105193 -0.000277644 3 1 -0.000325385 -0.000112578 0.000003293 4 6 0.000039204 0.000115424 -0.000546511 5 1 0.000052711 0.000075000 -0.000199086 6 1 -0.000066049 -0.000273539 0.000330803 7 6 -0.000779196 0.000158452 0.000327279 8 6 0.000046123 -0.000624043 -0.000671215 9 1 -0.000165994 0.000294926 0.000023309 10 1 -0.000118603 -0.000115232 0.000276130 11 6 0.000935682 -0.000469591 -0.002077266 12 1 0.000222068 0.000477608 0.000168988 13 1 -0.000791496 0.000782201 0.001359964 14 6 -0.000548280 -0.000536195 0.000319885 15 1 0.000394591 0.000131136 -0.000147781 16 1 0.000525717 -0.000255133 0.000242857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077266 RMS 0.000535322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001513320 RMS 0.000262465 Search for a local minimum. Step number 17 out of a maximum of 98 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 14 15 16 17 DE= -7.38D-06 DEPred=-2.62D-06 R= 2.81D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.6472D+00 6.0898D-01 Trust test= 2.81D+00 RLast= 2.03D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00302 0.00383 0.00504 0.01303 Eigenvalues --- 0.02473 0.02634 0.03187 0.03873 0.04170 Eigenvalues --- 0.04364 0.04684 0.05800 0.06364 0.06472 Eigenvalues --- 0.07776 0.08297 0.08320 0.08579 0.09048 Eigenvalues --- 0.09720 0.09835 0.11246 0.12389 0.14263 Eigenvalues --- 0.15726 0.20340 0.26090 0.28685 0.30596 Eigenvalues --- 0.31325 0.33715 0.36538 0.36887 0.37208 Eigenvalues --- 0.37227 0.37257 0.37564 0.37881 0.37968 Eigenvalues --- 0.39518 0.42928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.51317231D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.23648 3.66291 0.00000 -1.36294 -0.06349 Iteration 1 RMS(Cart)= 0.03055286 RMS(Int)= 0.00102149 Iteration 2 RMS(Cart)= 0.00079391 RMS(Int)= 0.00083906 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00083906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09151 0.00030 -0.00026 -0.00020 -0.00047 2.09105 R2 2.08870 0.00034 -0.00002 0.00008 0.00006 2.08876 R3 2.90747 0.00007 0.00009 -0.00032 -0.00073 2.90674 R4 2.90695 -0.00033 0.00011 -0.00018 0.00026 2.90721 R5 2.09411 0.00000 -0.00144 -0.00125 -0.00269 2.09142 R6 2.13314 0.00039 0.00164 0.00232 0.00397 2.13711 R7 2.74248 -0.00033 -0.00087 -0.00062 -0.00042 2.74206 R8 5.27698 -0.00031 -0.04611 -0.09148 -0.13808 5.13890 R9 2.04639 0.00043 -0.00070 -0.00011 -0.00081 2.04558 R10 2.08907 0.00034 -0.00058 0.00028 -0.00030 2.08877 R11 2.09141 0.00032 -0.00027 -0.00038 -0.00065 2.09076 R12 2.90677 0.00030 0.00029 -0.00085 -0.00128 2.90549 R13 2.08917 0.00053 -0.00153 0.00092 -0.00061 2.08856 R14 2.15122 -0.00151 0.00027 -0.00341 -0.00314 2.14808 R15 2.73543 0.00039 0.00101 0.00106 0.00285 2.73828 R16 2.04516 0.00036 -0.00048 0.00044 -0.00004 2.04512 A1 1.85425 0.00001 -0.00054 0.00041 -0.00022 1.85403 A2 1.90890 0.00010 0.00099 -0.00069 -0.00018 1.90872 A3 1.91623 -0.00010 -0.00048 -0.00020 0.00008 1.91630 A4 1.91349 -0.00020 -0.00085 -0.00045 -0.00044 1.91306 A5 1.90629 0.00010 0.00061 -0.00017 0.00005 1.90635 A6 1.96159 0.00008 0.00022 0.00105 0.00066 1.96225 A7 1.92663 0.00006 0.00047 0.00003 0.00040 1.92703 A8 1.89584 -0.00014 0.00073 -0.00133 -0.00159 1.89425 A9 1.98086 0.00017 0.00043 0.00180 0.00214 1.98301 A10 1.81692 0.00002 0.00079 0.00127 0.00251 1.81944 A11 2.00010 -0.00010 0.00468 0.00969 0.01356 2.01367 A12 1.83047 -0.00004 -0.00683 -0.01289 -0.01916 1.81131 A13 1.49187 0.00012 0.01281 0.00036 0.01270 1.50458 A14 2.01657 0.00019 0.00268 -0.00026 -0.00186 2.01471 A15 2.06063 -0.00014 0.02424 0.02915 0.05373 2.11436 A16 1.90571 0.00013 0.00056 -0.00013 0.00014 1.90585 A17 1.91597 -0.00011 0.00030 0.00039 0.00145 1.91741 A18 1.96597 0.00001 -0.00143 -0.00117 -0.00339 1.96258 A19 1.85415 -0.00002 -0.00031 0.00080 0.00036 1.85451 A20 1.91076 -0.00016 0.00020 0.00054 0.00164 1.91240 A21 1.90793 0.00015 0.00075 -0.00030 0.00002 1.90795 A22 1.92610 0.00031 0.00021 -0.00015 0.00073 1.92683 A23 1.89215 -0.00020 0.00088 -0.00004 0.00021 1.89236 A24 1.99001 -0.00037 -0.00026 0.00014 -0.00026 1.98975 A25 1.82716 -0.00030 0.00218 -0.00007 0.00206 1.82922 A26 2.02044 -0.00005 -0.00007 -0.00415 -0.00469 2.01575 A27 1.79086 0.00061 -0.00280 0.00492 0.00266 1.79353 A28 1.48043 0.00018 0.01549 0.03366 0.04952 1.52995 A29 2.02672 -0.00019 -0.00030 -0.00192 -0.00239 2.02433 A30 3.50715 -0.00002 0.01520 0.03175 0.04712 3.55428 A31 4.12755 0.00003 0.00583 0.00374 0.00872 4.13627 D1 -1.54713 0.00007 -0.00118 -0.01893 -0.02045 -1.56758 D2 2.75424 0.00009 -0.00277 -0.01972 -0.02277 2.73147 D3 0.72569 0.00013 0.00522 -0.00394 0.00068 0.72637 D4 0.47949 0.00003 -0.00174 -0.01908 -0.02106 0.45843 D5 -1.50232 0.00005 -0.00334 -0.01987 -0.02339 -1.52571 D6 2.75231 0.00009 0.00466 -0.00409 0.00007 2.75238 D7 2.60307 0.00007 -0.00141 -0.01890 -0.02086 2.58221 D8 0.62125 0.00009 -0.00301 -0.01970 -0.02319 0.59807 D9 -1.40730 0.00013 0.00499 -0.00391 0.00027 -1.40703 D10 1.01165 0.00004 0.01256 -0.00518 0.00716 1.01880 D11 3.03773 0.00003 0.01268 -0.00408 0.00849 3.04622 D12 -1.11506 0.00015 0.01288 -0.00499 0.00723 -1.10783 D13 -1.01504 0.00003 0.01314 -0.00547 0.00735 -1.00769 D14 1.01104 0.00001 0.01325 -0.00437 0.00869 1.01973 D15 3.14144 0.00013 0.01345 -0.00527 0.00743 -3.13432 D16 3.14048 0.00015 0.01364 -0.00548 0.00743 -3.13528 D17 -1.11663 0.00014 0.01375 -0.00438 0.00877 -1.10786 D18 1.01377 0.00026 0.01395 -0.00529 0.00751 1.02128 D19 1.23873 -0.00024 -0.00974 0.00381 -0.00726 1.23146 D20 -2.96699 -0.00030 0.02345 0.03666 0.05937 -2.90762 D21 -2.80902 -0.00009 -0.00598 0.01434 0.00792 -2.80110 D22 -0.73155 -0.00015 0.02721 0.04718 0.07456 -0.65699 D23 -0.82793 -0.00014 -0.00593 0.01269 0.00561 -0.82232 D24 1.24954 -0.00020 0.02726 0.04553 0.07225 1.32179 D25 -1.23428 0.00007 0.01461 0.00853 0.02434 -1.20994 D26 3.01362 -0.00020 0.00803 0.00342 0.00765 3.02127 D27 2.55820 0.00005 0.00963 0.05019 0.05932 2.61752 D28 0.56652 0.00035 0.00645 0.05037 0.05636 0.62288 D29 -1.41605 -0.00007 0.00946 0.04427 0.05310 -1.36295 D30 0.43436 -0.00001 0.00974 0.05076 0.06026 0.49462 D31 -1.55733 0.00029 0.00655 0.05095 0.05730 -1.50003 D32 2.74329 -0.00013 0.00957 0.04485 0.05404 2.79733 D33 -1.59005 0.00002 0.00958 0.04967 0.05889 -1.53117 D34 2.70145 0.00032 0.00640 0.04986 0.05593 2.75738 D35 0.71888 -0.00010 0.00941 0.04376 0.05267 0.77155 D36 1.23951 -0.00013 -0.01099 -0.01958 -0.03201 1.20750 D37 -2.88803 -0.00016 -0.01682 -0.02333 -0.04074 -2.92877 D38 -2.78102 -0.00009 -0.01102 -0.02373 -0.03577 -2.81679 D39 -0.62538 -0.00011 -0.01685 -0.02747 -0.04449 -0.66987 D40 -0.80256 -0.00009 -0.01022 -0.02263 -0.03378 -0.83634 D41 1.35308 -0.00012 -0.01605 -0.02637 -0.04250 1.31058 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.133156 0.001800 NO RMS Displacement 0.030491 0.001200 NO Predicted change in Energy=-4.249853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039495 2.254161 -0.012488 2 1 0 -2.826699 2.781222 -0.961879 3 1 0 -4.126010 2.051162 -0.008689 4 6 0 -2.265884 0.925013 0.017377 5 1 0 -2.875425 0.113649 -0.424215 6 1 0 -2.127554 0.613778 1.095780 7 6 0 -0.910021 1.030035 -0.488701 8 6 0 -2.689901 3.163651 1.178046 9 1 0 -3.278016 4.096870 1.107493 10 1 0 -2.993171 2.677251 2.124365 11 6 0 -1.191375 3.502484 1.237795 12 1 0 -1.039296 4.497489 1.694247 13 1 0 -0.804343 3.608541 0.174273 14 6 0 -0.367218 2.437912 1.773668 15 1 0 0.651383 2.706132 2.022136 16 1 0 -0.416374 0.088893 -0.694404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106534 0.000000 3 H 1.105323 1.769115 0.000000 4 C 1.538180 2.172318 2.174617 0.000000 5 H 2.185916 2.721654 2.343199 1.106732 0.000000 6 H 2.179621 3.069295 2.698102 1.130909 1.766302 7 C 2.501983 2.638978 3.408181 1.451037 2.169501 8 C 1.538428 2.178129 2.169881 2.557038 3.450242 9 H 2.169522 2.493374 2.479895 3.503347 4.286521 10 H 2.178829 3.092479 2.495042 2.835258 3.616792 11 C 2.556769 2.834267 3.503162 3.047515 4.133099 12 H 3.456337 3.632546 4.290957 4.132675 5.203586 13 H 2.620139 2.462768 3.673197 3.059746 4.106318 14 C 3.219501 3.694608 4.177906 2.996391 4.064972 15 H 4.238698 4.583344 5.232278 3.962562 5.014377 16 H 3.469028 3.623513 4.252306 2.150911 2.473974 6 7 8 9 10 6 H 0.000000 7 C 2.041135 0.000000 8 C 2.612442 3.240114 0.000000 9 H 3.668191 4.190550 1.105330 0.000000 10 H 2.462763 3.725715 1.106380 1.769317 0.000000 11 C 3.039937 3.028688 1.537517 2.173556 2.171056 12 H 4.077460 4.099417 2.184053 2.348754 2.704791 13 H 3.401274 2.664470 2.181930 2.688572 3.075895 14 C 2.624077 2.719388 2.505259 3.415945 2.660057 15 H 3.599801 3.398763 3.476492 4.267424 3.646102 16 H 2.531482 1.082474 4.257832 5.244016 4.613561 11 12 13 14 15 11 C 0.000000 12 H 1.105221 0.000000 13 H 1.136715 1.776444 0.000000 14 C 1.449037 2.167915 2.029659 0.000000 15 H 2.155255 2.484929 2.519540 1.082232 0.000000 16 H 3.998327 5.052663 3.645962 3.407593 3.920413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726840 -1.172866 0.195226 2 1 0 -0.829424 -1.215293 1.296178 3 1 0 -1.195650 -2.094879 -0.194451 4 6 0 -1.481331 0.055955 -0.340255 5 1 0 -2.530754 -0.206938 -0.573608 6 1 0 -1.037375 0.342809 -1.340041 7 6 0 -1.304036 1.245972 0.470876 8 6 0 0.762739 -1.160500 -0.189171 9 1 0 1.250002 -2.066467 0.215248 10 1 0 0.867545 -1.217283 -1.289111 11 6 0 1.491964 0.090670 0.327318 12 1 0 2.554087 -0.138461 0.529574 13 1 0 1.056604 0.367803 1.340126 14 6 0 1.250170 1.281717 -0.461765 15 1 0 1.897174 2.124971 -0.257962 16 1 0 -1.988207 2.058051 0.260666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6589652 3.3816657 2.2475502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1676136743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.000102 -0.003671 -0.013914 Ang= -1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.255144812839 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0123 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 0.000318843 0.000370985 0.000972530 2 1 0.000013880 0.000176259 -0.000338395 3 1 -0.000329750 -0.000136972 -0.000000985 4 6 0.000035570 0.000110277 -0.000307300 5 1 0.000011978 -0.000078881 -0.000471495 6 1 -0.000263173 -0.000458401 0.000255911 7 6 -0.000898965 0.000453358 0.000975125 8 6 0.000018650 -0.000639860 -0.000738034 9 1 -0.000173774 0.000379539 0.000037772 10 1 -0.000198396 -0.000198322 0.000326611 11 6 0.001274233 -0.000540847 -0.002547687 12 1 0.000274645 0.000638037 0.000298356 13 1 -0.000901245 0.001054645 0.001472954 14 6 -0.000620807 -0.000867601 0.000092020 15 1 0.000492871 0.000078368 -0.000339093 16 1 0.000945440 -0.000340582 0.000311711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547687 RMS 0.000663168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586568 RMS 0.000361795 Search for a local minimum. Step number 18 out of a maximum of 98 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 16 17 18 DE= -1.18D-04 DEPred=-4.25D-05 R= 2.79D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 2.6472D+00 8.6790D-01 Trust test= 2.79D+00 RLast= 2.89D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00382 0.00092 0.00379 0.00492 0.00574 Eigenvalues --- 0.01955 0.02596 0.03026 0.03813 0.04000 Eigenvalues --- 0.04294 0.04646 0.05446 0.06071 0.06371 Eigenvalues --- 0.07344 0.08133 0.08301 0.08545 0.09031 Eigenvalues --- 0.09653 0.09860 0.10722 0.12368 0.13951 Eigenvalues --- 0.15628 0.20100 0.26077 0.28669 0.30592 Eigenvalues --- 0.31260 0.33479 0.36236 0.36446 0.37205 Eigenvalues --- 0.37226 0.37252 0.37323 0.37742 0.37961 Eigenvalues --- 0.39123 0.40151 Use linear search instead of GDIIS. RFO step: Lambda=-4.33156813D-03 EMin=-3.81766582D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11615472 RMS(Int)= 0.04274237 Iteration 2 RMS(Cart)= 0.03286823 RMS(Int)= 0.01880977 Iteration 3 RMS(Cart)= 0.02275373 RMS(Int)= 0.00420563 Iteration 4 RMS(Cart)= 0.00016394 RMS(Int)= 0.00420441 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00420441 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00420441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09105 0.00038 0.00000 -0.00215 -0.00215 2.08890 R2 2.08876 0.00035 0.00000 -0.00034 -0.00034 2.08841 R3 2.90674 0.00041 0.00000 0.00933 0.00595 2.91269 R4 2.90721 -0.00018 0.00000 0.00259 0.00347 2.91068 R5 2.09142 0.00024 0.00000 -0.00432 -0.00432 2.08710 R6 2.13711 0.00034 0.00000 0.00117 0.00117 2.13828 R7 2.74206 -0.00011 0.00000 0.01976 0.02325 2.76531 R8 5.13890 -0.00096 0.00000 -0.57752 -0.57816 4.56074 R9 2.04558 0.00067 0.00000 0.00093 0.00093 2.04650 R10 2.08877 0.00041 0.00000 -0.00330 -0.00330 2.08547 R11 2.09076 0.00042 0.00000 -0.00179 -0.00179 2.08897 R12 2.90549 0.00068 0.00000 0.00146 -0.00196 2.90353 R13 2.08856 0.00074 0.00000 -0.00094 -0.00094 2.08763 R14 2.14808 -0.00159 0.00000 -0.02973 -0.02973 2.11835 R15 2.73828 0.00058 0.00000 0.02143 0.02520 2.76349 R16 2.04512 0.00041 0.00000 -0.00068 -0.00068 2.04444 A1 1.85403 -0.00001 0.00000 -0.00426 -0.00530 1.84873 A2 1.90872 0.00026 0.00000 0.00918 0.00730 1.91602 A3 1.91630 -0.00023 0.00000 -0.00767 -0.00261 1.91369 A4 1.91306 -0.00029 0.00000 -0.01089 -0.00487 1.90818 A5 1.90635 0.00028 0.00000 0.01286 0.01193 1.91827 A6 1.96225 -0.00002 0.00000 0.00046 -0.00636 1.95589 A7 1.92703 0.00016 0.00000 -0.00578 -0.00078 1.92625 A8 1.89425 -0.00017 0.00000 0.00552 0.00322 1.89747 A9 1.98301 0.00014 0.00000 0.01478 0.00977 1.99278 A10 1.81944 -0.00003 0.00000 0.00382 0.00304 1.82248 A11 2.01367 -0.00015 0.00000 -0.00129 -0.00237 2.01129 A12 1.81131 0.00000 0.00000 -0.01823 -0.01401 1.79730 A13 1.50458 0.00045 0.00000 0.17163 0.16275 1.66732 A14 2.01471 0.00045 0.00000 0.02014 0.00089 2.01559 A15 2.11436 -0.00033 0.00000 0.11483 0.10682 2.22118 A16 1.90585 0.00023 0.00000 0.01383 0.01287 1.91873 A17 1.91741 -0.00019 0.00000 0.00233 0.00569 1.92311 A18 1.96258 -0.00006 0.00000 -0.02780 -0.03182 1.93076 A19 1.85451 -0.00003 0.00000 -0.00076 -0.00148 1.85304 A20 1.91240 -0.00027 0.00000 0.00110 0.00634 1.91874 A21 1.90795 0.00032 0.00000 0.01284 0.01005 1.91801 A22 1.92683 0.00037 0.00000 0.01124 0.01477 1.94161 A23 1.89236 -0.00032 0.00000 0.00230 0.00134 1.89370 A24 1.98975 -0.00033 0.00000 -0.01696 -0.02340 1.96635 A25 1.82922 -0.00039 0.00000 -0.01173 -0.01209 1.81713 A26 2.01575 -0.00014 0.00000 -0.03563 -0.03560 1.98015 A27 1.79353 0.00081 0.00000 0.05695 0.06091 1.85444 A28 1.52995 0.00030 0.00000 0.14680 0.14758 1.67753 A29 2.02433 -0.00024 0.00000 -0.02048 -0.02087 2.00346 A30 3.55428 0.00006 0.00000 0.12632 0.12671 3.68099 A31 4.13627 0.00008 0.00000 0.08547 0.08246 4.21873 D1 -1.56758 0.00013 0.00000 0.12117 0.11929 -1.44829 D2 2.73147 0.00017 0.00000 0.11663 0.11429 2.84576 D3 0.72637 0.00019 0.00000 0.12712 0.12392 0.85029 D4 0.45843 0.00010 0.00000 0.11511 0.11428 0.57271 D5 -1.52571 0.00014 0.00000 0.11057 0.10929 -1.41642 D6 2.75238 0.00016 0.00000 0.12106 0.11891 2.87129 D7 2.58221 0.00024 0.00000 0.12413 0.12176 2.70397 D8 0.59807 0.00028 0.00000 0.11959 0.11676 0.71483 D9 -1.40703 0.00031 0.00000 0.13008 0.12639 -1.28064 D10 1.01880 0.00005 0.00000 0.10556 0.10481 1.12362 D11 3.04622 0.00005 0.00000 0.11389 0.11383 -3.12314 D12 -1.10783 0.00028 0.00000 0.11298 0.10906 -0.99876 D13 -1.00769 0.00004 0.00000 0.10767 0.10586 -0.90183 D14 1.01973 0.00003 0.00000 0.11600 0.11487 1.13460 D15 -3.13432 0.00026 0.00000 0.11509 0.11011 -3.02421 D16 -3.13528 0.00021 0.00000 0.11216 0.10796 -3.02731 D17 -1.10786 0.00020 0.00000 0.12049 0.11698 -0.99088 D18 1.02128 0.00043 0.00000 0.11958 0.11222 1.13349 D19 1.23146 -0.00040 0.00000 -0.15626 -0.16454 1.06692 D20 -2.90762 -0.00044 0.00000 0.06796 0.06601 -2.84160 D21 -2.80110 -0.00017 0.00000 -0.15166 -0.15847 -2.95957 D22 -0.65699 -0.00021 0.00000 0.07256 0.07208 -0.58491 D23 -0.82232 -0.00027 0.00000 -0.15903 -0.16456 -0.98688 D24 1.32179 -0.00032 0.00000 0.06519 0.06599 1.38778 D25 -1.20994 0.00028 0.00000 0.16051 0.16732 -1.04262 D26 3.02127 -0.00047 0.00000 -0.00221 -0.01622 3.00505 D27 2.61752 0.00005 0.00000 0.10414 0.10341 2.72093 D28 0.62288 0.00050 0.00000 0.11086 0.10920 0.73208 D29 -1.36295 -0.00011 0.00000 0.04887 0.04677 -1.31618 D30 0.49462 -0.00001 0.00000 0.10444 0.10395 0.59856 D31 -1.50003 0.00043 0.00000 0.11115 0.10973 -1.39029 D32 2.79733 -0.00017 0.00000 0.04916 0.04731 2.84464 D33 -1.53117 -0.00001 0.00000 0.09745 0.09629 -1.43487 D34 2.75738 0.00044 0.00000 0.10416 0.10208 2.85945 D35 0.77155 -0.00016 0.00000 0.04218 0.03965 0.81120 D36 1.20750 -0.00021 0.00000 -0.08605 -0.09133 1.11617 D37 -2.92877 -0.00028 0.00000 -0.17152 -0.17379 -3.10256 D38 -2.81679 -0.00013 0.00000 -0.12070 -0.12435 -2.94114 D39 -0.66987 -0.00020 0.00000 -0.20617 -0.20681 -0.87668 D40 -0.83634 -0.00016 0.00000 -0.11572 -0.11883 -0.95517 D41 1.31058 -0.00024 0.00000 -0.20119 -0.20129 1.10929 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.615151 0.001800 NO RMS Displacement 0.129356 0.001200 NO Predicted change in Energy=-3.507089D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014842 2.271922 -0.022851 2 1 0 -2.733325 2.807957 -0.947684 3 1 0 -4.104735 2.102008 -0.090672 4 6 0 -2.289212 0.913271 0.033983 5 1 0 -2.838466 0.159149 -0.557138 6 1 0 -2.330344 0.523786 1.095570 7 6 0 -0.852392 0.989573 -0.232631 8 6 0 -2.696081 3.149785 1.201962 9 1 0 -3.320400 4.059647 1.185492 10 1 0 -2.956768 2.614343 2.133266 11 6 0 -1.208819 3.535183 1.219269 12 1 0 -1.042621 4.463984 1.793831 13 1 0 -0.897852 3.800160 0.175389 14 6 0 -0.345366 2.430818 1.635640 15 1 0 0.706669 2.675675 1.696612 16 1 0 -0.374849 0.050982 -0.485235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105396 0.000000 3 H 1.105141 1.764539 0.000000 4 C 1.541331 2.179620 2.173650 0.000000 5 H 2.186408 2.679508 2.365528 1.104448 0.000000 6 H 2.185265 3.091071 2.654509 1.131529 1.767086 7 C 2.522819 2.712146 3.440261 1.463338 2.177017 8 C 1.540266 2.176973 2.180148 2.555722 3.472551 9 H 2.179317 2.542012 2.464980 3.505568 4.299175 10 H 2.183911 3.095104 2.554646 2.783211 3.644208 11 C 2.529903 2.747484 3.486584 3.073528 4.148370 12 H 3.463398 3.621714 4.301956 4.154349 5.223382 13 H 2.618484 2.369541 3.638489 3.207804 4.190410 14 C 3.146735 3.538099 4.149834 2.940543 4.022972 15 H 4.119371 4.340895 5.164599 3.853013 4.896966 16 H 3.480795 3.657483 4.274861 2.162849 2.467039 6 7 8 9 10 6 H 0.000000 7 C 2.040936 0.000000 8 C 2.653480 3.181786 0.000000 9 H 3.672957 4.186585 1.103583 0.000000 10 H 2.416537 3.558897 1.105434 1.766185 0.000000 11 C 3.215841 2.952149 1.536482 2.176001 2.176847 12 H 4.203684 4.026694 2.193480 2.392038 2.683346 13 H 3.692343 2.840413 2.170361 2.637495 3.078730 14 C 2.805100 2.413441 2.496167 3.421484 2.664721 15 H 3.770322 2.999265 3.471047 4.288813 3.689878 16 H 2.558603 1.082963 4.223427 5.247571 4.482597 11 12 13 14 15 11 C 0.000000 12 H 1.104724 0.000000 13 H 1.120981 1.755270 0.000000 14 C 1.462374 2.155215 2.076697 0.000000 15 H 2.153069 2.503501 2.480539 1.081873 0.000000 16 H 3.967429 5.011451 3.842693 3.187883 3.580384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667112 -1.189547 0.262182 2 1 0 -0.664001 -1.180633 1.367538 3 1 0 -1.140738 -2.143727 -0.032023 4 6 0 -1.513975 -0.015239 -0.266520 5 1 0 -2.584805 -0.285598 -0.272336 6 1 0 -1.260114 0.153840 -1.356164 7 6 0 -1.199518 1.274953 0.348199 8 6 0 0.781020 -1.139816 -0.260179 9 1 0 1.321485 -2.053423 0.041675 10 1 0 0.787653 -1.129208 -1.365542 11 6 0 1.508508 0.101502 0.278959 12 1 0 2.602914 -0.048787 0.289108 13 1 0 1.240150 0.229641 1.359776 14 6 0 1.096295 1.332752 -0.393827 15 1 0 1.615224 2.223944 -0.066811 16 1 0 -1.949078 2.046326 0.221897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6457888 3.5866154 2.2875776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6436623022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.001361 -0.019834 -0.013734 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.249436394531 A.U. after 18 cycles NFock= 17 Conv=0.73D-08 -V/T= 1.0120 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 0.000466145 -0.001657319 0.002251329 2 1 0.000350551 -0.000367341 -0.000718997 3 1 -0.000286761 -0.000009355 0.000738716 4 6 0.006161380 0.000882124 -0.001281260 5 1 -0.000431338 -0.000112861 -0.001174564 6 1 -0.000652442 0.000416673 -0.001122659 7 6 -0.005100288 0.008498074 0.015639490 8 6 0.000127534 -0.000820273 -0.002396131 9 1 -0.000678275 0.000456183 -0.000598246 10 1 0.000129379 -0.000318259 0.000412918 11 6 0.001664679 -0.001485440 -0.000187310 12 1 -0.000562531 0.000485872 0.001943443 13 1 0.000351366 0.001983889 -0.000167062 14 6 -0.003214210 -0.007886897 -0.013512738 15 1 0.000771283 -0.001310232 -0.000879168 16 1 0.000903527 0.001245165 0.001052239 ------------------------------------------------------------------- Cartesian Forces: Max 0.015639490 RMS 0.003760931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015866902 RMS 0.002018670 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -5.71D-03 DEPred=-3.51D-03 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.6472D+00 3.0116D+00 Trust test= 1.63D+00 RLast= 1.00D+00 DXMaxT set to 2.65D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01670 0.00082 0.00390 0.00471 0.00513 Eigenvalues --- 0.01437 0.02352 0.03018 0.03916 0.03997 Eigenvalues --- 0.04352 0.04667 0.05478 0.06042 0.06478 Eigenvalues --- 0.07189 0.07676 0.08097 0.08421 0.08878 Eigenvalues --- 0.09485 0.09905 0.10486 0.12234 0.13924 Eigenvalues --- 0.15316 0.19981 0.26034 0.28732 0.30375 Eigenvalues --- 0.31195 0.33414 0.36251 0.36475 0.37206 Eigenvalues --- 0.37224 0.37251 0.37311 0.37708 0.37946 Eigenvalues --- 0.39124 0.40156 RFO step: Lambda=-2.67054407D-02 EMin=-1.66978566D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06015549 RMS(Int)= 0.07111369 Iteration 2 RMS(Cart)= 0.03261664 RMS(Int)= 0.04559406 Iteration 3 RMS(Cart)= 0.02969630 RMS(Int)= 0.02191108 Iteration 4 RMS(Cart)= 0.02737796 RMS(Int)= 0.00172134 Iteration 5 RMS(Cart)= 0.00019891 RMS(Int)= 0.00171612 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00171612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08890 0.00051 0.00000 0.00365 0.00365 2.09255 R2 2.08841 0.00024 0.00000 0.00341 0.00341 2.09182 R3 2.91269 -0.00213 0.00000 -0.01419 -0.01675 2.89594 R4 2.91068 -0.00170 0.00000 -0.02188 -0.02138 2.88930 R5 2.08710 0.00092 0.00000 -0.00312 -0.00312 2.08398 R6 2.13828 -0.00117 0.00000 -0.00027 -0.00027 2.13801 R7 2.76531 -0.00652 0.00000 -0.03268 -0.03179 2.73351 R8 4.56074 -0.01587 0.00000 -0.88619 -0.88630 3.67445 R9 2.04650 -0.00093 0.00000 -0.00730 -0.00730 2.03920 R10 2.08547 0.00077 0.00000 0.00408 0.00408 2.08955 R11 2.08897 0.00047 0.00000 0.00154 0.00154 2.09050 R12 2.90353 0.00099 0.00000 0.00459 0.00341 2.90694 R13 2.08763 0.00133 0.00000 0.00756 0.00756 2.09519 R14 2.11835 0.00072 0.00000 -0.03294 -0.03294 2.08540 R15 2.76349 -0.00061 0.00000 0.01908 0.02173 2.78522 R16 2.04444 0.00040 0.00000 0.00462 0.00462 2.04907 A1 1.84873 0.00002 0.00000 0.00460 0.00393 1.85266 A2 1.91602 0.00032 0.00000 0.01183 0.01003 1.92605 A3 1.91369 0.00010 0.00000 0.00251 0.00493 1.91862 A4 1.90818 0.00010 0.00000 0.00400 0.00743 1.91562 A5 1.91827 0.00071 0.00000 0.02798 0.02682 1.94509 A6 1.95589 -0.00118 0.00000 -0.04773 -0.05038 1.90550 A7 1.92625 -0.00031 0.00000 0.00077 0.00374 1.92999 A8 1.89747 -0.00029 0.00000 -0.01057 -0.01141 1.88606 A9 1.99278 -0.00008 0.00000 0.00023 -0.00432 1.98845 A10 1.82248 0.00019 0.00000 0.00733 0.00682 1.82930 A11 2.01129 0.00066 0.00000 0.02049 0.02039 2.03168 A12 1.79730 -0.00019 0.00000 -0.02142 -0.01861 1.77869 A13 1.66732 0.00337 0.00000 0.12017 0.12086 1.78818 A14 2.01559 -0.00003 0.00000 -0.00430 -0.00717 2.00843 A15 2.22118 -0.00239 0.00000 -0.02429 -0.02681 2.19436 A16 1.91873 0.00058 0.00000 0.03860 0.03729 1.95601 A17 1.92311 -0.00039 0.00000 -0.01494 -0.01424 1.90887 A18 1.93076 -0.00085 0.00000 -0.05145 -0.05060 1.88016 A19 1.85304 0.00002 0.00000 0.00206 0.00213 1.85517 A20 1.91874 0.00013 0.00000 0.01544 0.01791 1.93665 A21 1.91801 0.00054 0.00000 0.01303 0.00937 1.92737 A22 1.94161 0.00026 0.00000 0.01951 0.02047 1.96208 A23 1.89370 -0.00006 0.00000 -0.00485 -0.00427 1.88943 A24 1.96635 -0.00095 0.00000 -0.04756 -0.04944 1.91690 A25 1.81713 -0.00022 0.00000 -0.00931 -0.00978 1.80736 A26 1.98015 0.00053 0.00000 0.00288 0.00223 1.98238 A27 1.85444 0.00049 0.00000 0.04364 0.04536 1.89980 A28 1.67753 0.00116 0.00000 0.15642 0.15873 1.83626 A29 2.00346 0.00057 0.00000 -0.01369 -0.01485 1.98861 A30 3.68099 0.00174 0.00000 0.14273 0.14388 3.82487 A31 4.21873 -0.00034 0.00000 0.02221 0.02156 4.24029 D1 -1.44829 0.00026 0.00000 0.03751 0.03676 -1.41153 D2 2.84576 0.00036 0.00000 0.03424 0.03300 2.87876 D3 0.85029 0.00083 0.00000 0.06745 0.06545 0.91573 D4 0.57271 0.00052 0.00000 0.05199 0.05161 0.62433 D5 -1.41642 0.00063 0.00000 0.04872 0.04786 -1.36856 D6 2.87129 0.00109 0.00000 0.08193 0.08030 2.95159 D7 2.70397 0.00071 0.00000 0.05839 0.05711 2.76108 D8 0.71483 0.00081 0.00000 0.05512 0.05336 0.76819 D9 -1.28064 0.00128 0.00000 0.08833 0.08580 -1.19484 D10 1.12362 0.00058 0.00000 0.04886 0.04851 1.17213 D11 -3.12314 0.00072 0.00000 0.06546 0.06477 -3.05837 D12 -0.99876 0.00058 0.00000 0.03765 0.03574 -0.96302 D13 -0.90183 0.00008 0.00000 0.02578 0.02483 -0.87699 D14 1.13460 0.00022 0.00000 0.04238 0.04110 1.17570 D15 -3.02421 0.00008 0.00000 0.01457 0.01206 -3.01214 D16 -3.02731 0.00025 0.00000 0.03339 0.03136 -2.99596 D17 -0.99088 0.00039 0.00000 0.04998 0.04762 -0.94327 D18 1.13349 0.00025 0.00000 0.02217 0.01858 1.15208 D19 1.06692 -0.00002 0.00000 -0.05181 -0.05601 1.01091 D20 -2.84160 -0.00044 0.00000 0.00907 0.00896 -2.83265 D21 -2.95957 0.00008 0.00000 -0.03067 -0.03468 -2.99425 D22 -0.58491 -0.00034 0.00000 0.03021 0.03028 -0.55463 D23 -0.98688 0.00049 0.00000 -0.02576 -0.02895 -1.01582 D24 1.38778 0.00007 0.00000 0.03513 0.03602 1.42380 D25 -1.04262 0.00041 0.00000 0.06240 0.06111 -0.98150 D26 3.00505 -0.00134 0.00000 -0.03917 -0.04050 2.96455 D27 2.72093 0.00085 0.00000 0.11601 0.11548 2.83642 D28 0.73208 0.00101 0.00000 0.11946 0.11870 0.85078 D29 -1.31618 0.00100 0.00000 0.09686 0.09478 -1.22140 D30 0.59856 0.00059 0.00000 0.09114 0.09080 0.68936 D31 -1.39029 0.00075 0.00000 0.09459 0.09402 -1.29628 D32 2.84464 0.00074 0.00000 0.07200 0.07010 2.91473 D33 -1.43487 0.00016 0.00000 0.07197 0.07172 -1.36316 D34 2.85945 0.00032 0.00000 0.07542 0.07493 2.93439 D35 0.81120 0.00031 0.00000 0.05283 0.05101 0.86221 D36 1.11617 -0.00134 0.00000 -0.04159 -0.04264 1.07354 D37 -3.10256 -0.00100 0.00000 -0.06379 -0.06420 3.11643 D38 -2.94114 -0.00134 0.00000 -0.05330 -0.05450 -2.99564 D39 -0.87668 -0.00101 0.00000 -0.07551 -0.07606 -0.95274 D40 -0.95517 -0.00105 0.00000 -0.03673 -0.03707 -0.99224 D41 1.10929 -0.00071 0.00000 -0.05894 -0.05863 1.05066 Item Value Threshold Converged? Maximum Force 0.015867 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.545074 0.001800 NO RMS Displacement 0.125985 0.001200 NO Predicted change in Energy=-2.506121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011976 2.295163 -0.037075 2 1 0 -2.696015 2.838165 -0.948937 3 1 0 -4.096668 2.106282 -0.151505 4 6 0 -2.263292 0.962844 0.076267 5 1 0 -2.733352 0.198294 -0.564566 6 1 0 -2.393690 0.575816 1.131368 7 6 0 -0.825424 1.087744 -0.020365 8 6 0 -2.719722 3.142468 1.201614 9 1 0 -3.349477 4.050460 1.241953 10 1 0 -2.958548 2.558495 2.110305 11 6 0 -1.226052 3.509392 1.176287 12 1 0 -0.988125 4.359810 1.846698 13 1 0 -0.981965 3.895772 0.171821 14 6 0 -0.411740 2.308541 1.435430 15 1 0 0.657345 2.487609 1.408171 16 1 0 -0.300698 0.171390 -0.242663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107328 0.000000 3 H 1.106945 1.770136 0.000000 4 C 1.532465 2.180624 2.172694 0.000000 5 H 2.180077 2.667968 2.381106 1.102796 0.000000 6 H 2.168799 3.088251 2.624543 1.131385 1.770335 7 C 2.497829 2.724946 3.428652 1.446514 2.174274 8 C 1.528950 2.172103 2.191025 2.495094 3.433327 9 H 2.197928 2.587793 2.505963 3.474478 4.299105 10 H 2.164126 3.083197 2.572081 2.677088 3.574381 11 C 2.477120 2.669815 3.460084 2.961557 4.033099 12 H 3.450702 3.612183 4.328307 4.037308 5.116466 13 H 2.593556 2.304908 3.606687 3.202031 4.157038 14 C 2.988257 3.344192 4.017208 2.662042 3.720619 15 H 3.948378 4.113864 5.017832 3.553730 4.541969 16 H 3.450175 3.653499 4.261632 2.140068 2.454007 6 7 8 9 10 6 H 0.000000 7 C 2.011969 0.000000 8 C 2.588230 3.050162 0.000000 9 H 3.605400 4.091696 1.105743 0.000000 10 H 2.282192 3.354562 1.106247 1.769977 0.000000 11 C 3.157731 2.730725 1.538286 2.192259 2.185895 12 H 4.099502 3.770784 2.212800 2.457111 2.682684 13 H 3.733069 2.818947 2.155862 2.602734 3.074559 14 C 2.650078 1.944433 2.465134 3.420820 2.646538 15 H 3.611147 2.489767 3.446170 4.304039 3.684115 16 H 2.536166 1.079101 4.094498 5.152312 4.277721 11 12 13 14 15 11 C 0.000000 12 H 1.108725 0.000000 13 H 1.103548 1.737982 0.000000 14 C 1.473873 2.170038 2.107407 0.000000 15 H 2.155226 2.530813 2.489744 1.084321 0.000000 16 H 3.743255 4.730840 3.808799 2.719511 3.001328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520557 -1.250488 0.306010 2 1 0 -0.455372 -1.210181 1.410683 3 1 0 -0.945705 -2.242147 0.058647 4 6 0 -1.446438 -0.145594 -0.213991 5 1 0 -2.502510 -0.449540 -0.121865 6 1 0 -1.272711 -0.037118 -1.326684 7 6 0 -1.112717 1.175875 0.270523 8 6 0 0.869326 -1.069960 -0.304993 9 1 0 1.535972 -1.923052 -0.080302 10 1 0 0.782750 -1.025571 -1.406954 11 6 0 1.453904 0.243971 0.241061 12 1 0 2.552701 0.306009 0.106639 13 1 0 1.326718 0.249737 1.337241 14 6 0 0.724449 1.390795 -0.329019 15 1 0 1.067673 2.353964 0.031888 16 1 0 -1.897318 1.910301 0.173169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7033260 4.1282771 2.4854818 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0161581033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998630 0.000567 -0.015966 -0.049828 Ang= 6.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.196717857586 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0094 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 -0.007736776 -0.000172510 -0.003746978 2 1 -0.000962648 -0.001101300 -0.000899271 3 1 0.000589473 0.001114933 0.000992260 4 6 -0.013575058 -0.003441894 -0.003430993 5 1 0.001128038 -0.000485726 -0.003190760 6 1 -0.005302807 -0.003586538 -0.001228119 7 6 0.024057171 0.054811857 0.098813611 8 6 -0.001556015 0.006854829 0.002101426 9 1 0.000565348 -0.001336961 -0.001594668 10 1 0.000075533 0.002000140 0.002069547 11 6 -0.006743383 -0.002239996 0.015722477 12 1 -0.001809367 -0.003433235 0.002549021 13 1 0.003575701 0.003906464 -0.005030651 14 6 0.001826458 -0.055755754 -0.114687923 15 1 -0.003244456 -0.007305669 0.009625963 16 1 0.009112789 0.010171359 0.001935058 ------------------------------------------------------------------- Cartesian Forces: Max 0.114687923 RMS 0.025306568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107169274 RMS 0.012713347 Search for a local minimum. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -5.27D-02 DEPred=-2.51D-02 R= 2.10D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.4520D+00 3.0218D+00 Trust test= 2.10D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10461 0.00091 0.00397 0.00452 0.00496 Eigenvalues --- 0.01312 0.02219 0.03121 0.03931 0.04003 Eigenvalues --- 0.04405 0.04824 0.05594 0.06169 0.06692 Eigenvalues --- 0.06791 0.07284 0.07651 0.08076 0.08692 Eigenvalues --- 0.09118 0.09811 0.10285 0.11889 0.13638 Eigenvalues --- 0.14945 0.19971 0.25846 0.28633 0.29982 Eigenvalues --- 0.31094 0.33351 0.36175 0.36521 0.37208 Eigenvalues --- 0.37224 0.37250 0.37313 0.37711 0.37914 Eigenvalues --- 0.39181 0.40054 RFO step: Lambda=-1.80362485D-01 EMin=-1.04609096D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05189729 RMS(Int)= 0.07561011 Iteration 2 RMS(Cart)= 0.03273968 RMS(Int)= 0.04995885 Iteration 3 RMS(Cart)= 0.03030390 RMS(Int)= 0.02605674 Iteration 4 RMS(Cart)= 0.02833586 RMS(Int)= 0.00441774 Iteration 5 RMS(Cart)= 0.00444360 RMS(Int)= 0.00267335 Iteration 6 RMS(Cart)= 0.00001313 RMS(Int)= 0.00267333 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00267333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09255 -0.00007 0.00000 0.00016 0.00016 2.09271 R2 2.09182 -0.00087 0.00000 -0.00287 -0.00287 2.08895 R3 2.89594 0.00556 0.00000 0.01681 0.01612 2.91206 R4 2.88930 0.00227 0.00000 -0.00027 0.00149 2.89079 R5 2.08398 0.00171 0.00000 0.00225 0.00225 2.08623 R6 2.13801 0.00069 0.00000 0.00036 0.00036 2.13836 R7 2.73351 0.01985 0.00000 0.08029 0.08306 2.81658 R8 3.67445 -0.10717 0.00000 -0.92687 -0.92782 2.74663 R9 2.03920 -0.00460 0.00000 -0.01673 -0.01673 2.02248 R10 2.08955 -0.00148 0.00000 -0.00462 -0.00462 2.08493 R11 2.09050 0.00063 0.00000 0.00176 0.00176 2.09226 R12 2.90694 0.00538 0.00000 0.01726 0.01404 2.92098 R13 2.09519 -0.00148 0.00000 -0.00217 -0.00217 2.09302 R14 2.08540 0.00674 0.00000 -0.00372 -0.00372 2.08168 R15 2.78522 0.00412 0.00000 0.02543 0.02582 2.81104 R16 2.04907 -0.00465 0.00000 -0.01640 -0.01640 2.03267 A1 1.85266 -0.00209 0.00000 -0.01229 -0.01246 1.84020 A2 1.92605 0.00465 0.00000 0.03515 0.02973 1.95578 A3 1.91862 -0.00013 0.00000 -0.00148 -0.00051 1.91811 A4 1.91562 0.00256 0.00000 0.01677 0.01993 1.93555 A5 1.94509 0.00706 0.00000 0.05755 0.05462 1.99971 A6 1.90550 -0.01154 0.00000 -0.09170 -0.08781 1.81770 A7 1.92999 0.00152 0.00000 0.00975 0.01150 1.94149 A8 1.88606 0.00119 0.00000 0.00109 0.00125 1.88731 A9 1.98845 -0.00548 0.00000 -0.02279 -0.02597 1.96249 A10 1.82930 -0.00164 0.00000 -0.00770 -0.00821 1.82109 A11 2.03168 0.00345 0.00000 0.01919 0.01877 2.05045 A12 1.77869 0.00114 0.00000 -0.00060 0.00193 1.78063 A13 1.78818 0.01934 0.00000 0.14767 0.14600 1.93418 A14 2.00843 0.00821 0.00000 0.05239 0.05189 2.06032 A15 2.19436 -0.01673 0.00000 -0.10997 -0.11695 2.07742 A16 1.95601 0.00503 0.00000 0.04757 0.04533 2.00134 A17 1.90887 0.00163 0.00000 0.00517 0.00777 1.91664 A18 1.88016 -0.00997 0.00000 -0.07756 -0.07812 1.80204 A19 1.85517 -0.00184 0.00000 -0.01095 -0.01175 1.84342 A20 1.93665 0.00170 0.00000 0.00833 0.01262 1.94926 A21 1.92737 0.00384 0.00000 0.03026 0.02683 1.95420 A22 1.96208 -0.00420 0.00000 -0.01396 -0.00988 1.95219 A23 1.88943 -0.00046 0.00000 -0.00046 0.00037 1.88980 A24 1.91690 0.00865 0.00000 0.03041 0.02202 1.93892 A25 1.80736 0.00171 0.00000 0.00054 -0.00066 1.80670 A26 1.98238 -0.00078 0.00000 0.00368 0.00457 1.98695 A27 1.89980 -0.00566 0.00000 -0.02347 -0.01906 1.88074 A28 1.83626 0.00880 0.00000 0.10420 0.10446 1.94072 A29 1.98861 0.00427 0.00000 0.01170 0.01157 2.00018 A30 3.82487 0.01307 0.00000 0.11590 0.11603 3.94090 A31 4.24029 -0.00717 0.00000 -0.06083 -0.06273 4.17756 D1 -1.41153 0.00117 0.00000 0.01315 0.01282 -1.39871 D2 2.87876 0.00166 0.00000 0.01657 0.01583 2.89460 D3 0.91573 0.00247 0.00000 0.02885 0.02645 0.94218 D4 0.62433 0.00288 0.00000 0.02883 0.02815 0.65248 D5 -1.36856 0.00337 0.00000 0.03225 0.03116 -1.33741 D6 2.95159 0.00419 0.00000 0.04453 0.04177 2.99336 D7 2.76108 0.00581 0.00000 0.05168 0.05095 2.81203 D8 0.76819 0.00631 0.00000 0.05510 0.05396 0.82215 D9 -1.19484 0.00712 0.00000 0.06739 0.06458 -1.13026 D10 1.17213 0.00130 0.00000 0.01551 0.01389 1.18601 D11 -3.05837 0.00312 0.00000 0.03422 0.03314 -3.02523 D12 -0.96302 0.00278 0.00000 0.02779 0.02451 -0.93851 D13 -0.87699 -0.00035 0.00000 -0.00359 -0.00479 -0.88179 D14 1.17570 0.00147 0.00000 0.01512 0.01446 1.19016 D15 -3.01214 0.00113 0.00000 0.00869 0.00583 -3.00631 D16 -2.99596 -0.00037 0.00000 -0.00021 -0.00321 -2.99917 D17 -0.94327 0.00145 0.00000 0.01850 0.01604 -0.92723 D18 1.15208 0.00112 0.00000 0.01207 0.00741 1.15949 D19 1.01091 -0.00119 0.00000 -0.02735 -0.03092 0.97999 D20 -2.83265 0.00144 0.00000 0.00881 0.01238 -2.82027 D21 -2.99425 -0.00109 0.00000 -0.01687 -0.02177 -3.01603 D22 -0.55463 0.00154 0.00000 0.01929 0.02152 -0.53311 D23 -1.01582 -0.00081 0.00000 -0.01797 -0.02200 -1.03782 D24 1.42380 0.00182 0.00000 0.01819 0.02130 1.44510 D25 -0.98150 0.01165 0.00000 0.09150 0.08436 -0.89714 D26 2.96455 -0.00807 0.00000 -0.06057 -0.05418 2.91037 D27 2.83642 0.00261 0.00000 0.03322 0.03247 2.86889 D28 0.85078 0.00308 0.00000 0.04041 0.03837 0.88914 D29 -1.22140 0.00523 0.00000 0.05158 0.04855 -1.17284 D30 0.68936 0.00192 0.00000 0.02042 0.02030 0.70966 D31 -1.29628 0.00239 0.00000 0.02760 0.02619 -1.27009 D32 2.91473 0.00454 0.00000 0.03877 0.03638 2.95111 D33 -1.36316 0.00074 0.00000 0.00983 0.00951 -1.35365 D34 2.93439 0.00121 0.00000 0.01701 0.01541 2.94979 D35 0.86221 0.00336 0.00000 0.02818 0.02559 0.88780 D36 1.07354 -0.00449 0.00000 -0.03473 -0.03766 1.03588 D37 3.11643 0.00268 0.00000 0.02610 0.02507 3.14150 D38 -2.99564 -0.00366 0.00000 -0.02576 -0.02904 -3.02468 D39 -0.95274 0.00350 0.00000 0.03506 0.03369 -0.91906 D40 -0.99224 -0.00561 0.00000 -0.03795 -0.03935 -1.03158 D41 1.05066 0.00155 0.00000 0.02288 0.02338 1.07404 Item Value Threshold Converged? Maximum Force 0.107169 0.000450 NO RMS Force 0.012713 0.000300 NO Maximum Displacement 0.480372 0.001800 NO RMS Displacement 0.134069 0.001200 NO Predicted change in Energy=-1.697014D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041090 2.333099 -0.059278 2 1 0 -2.688341 2.902752 -0.940998 3 1 0 -4.111877 2.133081 -0.247367 4 6 0 -2.261075 1.017603 0.129724 5 1 0 -2.636408 0.229462 -0.546105 6 1 0 -2.480119 0.624290 1.167887 7 6 0 -0.787211 1.232772 0.183822 8 6 0 -2.756518 3.123468 1.219174 9 1 0 -3.349463 4.047130 1.331117 10 1 0 -2.998644 2.504617 2.104749 11 6 0 -1.243621 3.424451 1.120237 12 1 0 -0.934763 4.220889 1.825232 13 1 0 -1.042937 3.864629 0.130567 14 6 0 -0.441140 2.177037 1.233165 15 1 0 0.622902 2.321949 1.171339 16 1 0 -0.149094 0.391014 0.011539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107414 0.000000 3 H 1.105427 1.760674 0.000000 4 C 1.540997 2.209703 2.193617 0.000000 5 H 2.196828 2.702798 2.426935 1.103987 0.000000 6 H 2.177303 3.111614 2.634773 1.131573 1.765810 7 C 2.519879 2.769179 3.471295 1.490470 2.226871 8 C 1.529740 2.172489 2.229037 2.422195 3.392036 9 H 2.228496 2.628534 2.595471 3.435981 4.313583 10 H 2.171228 3.087292 2.628645 2.579910 3.512060 11 C 2.411058 2.570618 3.429996 2.794502 3.863225 12 H 3.398786 3.530517 4.329973 3.859389 4.944726 13 H 2.524726 2.186508 3.543937 3.096678 4.026348 14 C 2.907663 3.209916 3.958310 2.423640 3.431917 15 H 3.865150 3.970345 4.946366 3.332207 4.236888 16 H 3.484301 3.696476 4.336529 2.206138 2.554173 6 7 8 9 10 6 H 0.000000 7 C 2.050505 0.000000 8 C 2.514938 2.919736 0.000000 9 H 3.535284 3.975177 1.103298 0.000000 10 H 2.163840 3.193428 1.107178 1.760945 0.000000 11 C 3.061388 2.426652 1.545716 2.206075 2.212569 12 H 3.969351 3.412453 2.211432 2.470854 2.698763 13 H 3.693416 2.644788 2.161191 2.606662 3.093835 14 C 2.563732 1.453452 2.501381 3.459073 2.721726 15 H 3.537060 2.037134 3.473500 4.333758 3.744358 16 H 2.612515 1.070248 3.965268 5.034961 4.119317 11 12 13 14 15 11 C 0.000000 12 H 1.107576 0.000000 13 H 1.101579 1.735082 0.000000 14 C 1.487538 2.184384 2.103770 0.000000 15 H 2.168417 2.541627 2.497617 1.075643 0.000000 16 H 3.410123 4.309837 3.588750 2.183470 2.381097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110727 -0.806895 0.361280 2 1 0 1.070727 -0.648332 1.456553 3 1 0 1.940262 -1.518871 0.197171 4 6 0 -0.213571 -1.369119 -0.190818 5 1 0 -0.286889 -2.457753 -0.022631 6 1 0 -0.200329 -1.259773 -1.317018 7 6 0 -1.388347 -0.533900 0.188402 8 6 0 1.273819 0.535667 -0.353587 9 1 0 2.246981 1.029140 -0.190172 10 1 0 1.193402 0.390228 -1.448221 11 6 0 0.104957 1.378794 0.205105 12 1 0 0.240653 2.458700 -0.000113 13 1 0 0.131587 1.320374 1.304812 14 6 0 -1.206521 0.841088 -0.246187 15 1 0 -2.061415 1.387287 0.111348 16 1 0 -2.361365 -0.974813 0.123105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8668574 4.5921465 2.6883518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5744794764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.792425 0.009741 -0.008068 -0.609838 Ang= 75.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.609296735456E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0029 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 -0.007138905 -0.007078495 -0.001495640 2 1 -0.000791580 -0.003138535 -0.001291006 3 1 0.001503165 0.001202108 0.003695574 4 6 -0.011420318 -0.008824530 -0.010453744 5 1 0.006141805 0.003039130 -0.003368499 6 1 -0.006400497 -0.003472586 -0.005863780 7 6 -0.000843106 0.022843694 0.104994426 8 6 0.001790954 0.009303407 -0.000282928 9 1 0.000714505 -0.001380261 -0.003514988 10 1 0.001563245 0.002974328 0.001563348 11 6 -0.012027050 0.012812397 0.034301920 12 1 -0.001403289 -0.004024373 0.003488412 13 1 0.003217127 0.005150525 -0.005411570 14 6 0.008343662 -0.030742451 -0.133283855 15 1 0.011744114 0.000845245 0.028691615 16 1 0.005006166 0.000490397 -0.011769284 ------------------------------------------------------------------- Cartesian Forces: Max 0.133283855 RMS 0.026515607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064010677 RMS 0.009471136 Search for a local minimum. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.36D-01 DEPred=-1.70D-01 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0454D+00 3.0051D+00 Trust test= 8.00D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00293 0.00389 0.00510 0.00900 Eigenvalues --- 0.02052 0.03231 0.03869 0.03886 0.04522 Eigenvalues --- 0.05001 0.05652 0.06045 0.06192 0.06644 Eigenvalues --- 0.06920 0.07180 0.07473 0.08056 0.08610 Eigenvalues --- 0.09366 0.09584 0.10189 0.11493 0.13715 Eigenvalues --- 0.15735 0.20328 0.25839 0.28607 0.30184 Eigenvalues --- 0.31067 0.33382 0.36140 0.36565 0.37217 Eigenvalues --- 0.37226 0.37252 0.37657 0.37703 0.38121 Eigenvalues --- 0.39295 0.40394 RFO step: Lambda=-3.60659288D-02 EMin= 1.15587126D-03 Quartic linear search produced a step of 0.23606. Iteration 1 RMS(Cart)= 0.05283010 RMS(Int)= 0.03315316 Iteration 2 RMS(Cart)= 0.02820652 RMS(Int)= 0.00793967 Iteration 3 RMS(Cart)= 0.00805491 RMS(Int)= 0.00503631 Iteration 4 RMS(Cart)= 0.00002710 RMS(Int)= 0.00503628 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00503628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09271 -0.00084 0.00004 -0.00358 -0.00354 2.08917 R2 2.08895 -0.00230 -0.00068 -0.00662 -0.00730 2.08166 R3 2.91206 0.00454 0.00381 0.01597 0.02029 2.93235 R4 2.89079 0.00761 0.00035 0.01985 0.02187 2.91266 R5 2.08623 -0.00220 0.00053 -0.01122 -0.01069 2.07554 R6 2.13836 -0.00293 0.00008 -0.00368 -0.00359 2.13477 R7 2.81658 0.01106 0.01961 0.06098 0.08584 2.90241 R8 2.74663 -0.06401 -0.21902 -0.22378 -0.44245 2.30418 R9 2.02248 0.00449 -0.00395 0.00762 0.00367 2.02615 R10 2.08493 -0.00190 -0.00109 -0.00720 -0.00829 2.07664 R11 2.09226 -0.00075 0.00042 -0.00268 -0.00227 2.09000 R12 2.92098 0.00481 0.00331 0.01976 0.01697 2.93795 R13 2.09302 -0.00106 -0.00051 -0.01110 -0.01162 2.08140 R14 2.08168 0.00751 -0.00088 0.01270 0.01183 2.09351 R15 2.81104 0.01336 0.00610 0.04653 0.05106 2.86210 R16 2.03267 0.01008 -0.00387 0.01880 0.01493 2.04760 A1 1.84020 -0.00005 -0.00294 -0.00493 -0.00799 1.83221 A2 1.95578 0.00211 0.00702 0.01240 0.01345 1.96923 A3 1.91811 -0.00316 -0.00012 -0.01282 -0.00906 1.90905 A4 1.93555 -0.00101 0.00471 -0.00824 0.00172 1.93727 A5 1.99971 0.00504 0.01289 0.02117 0.02968 2.02940 A6 1.81770 -0.00281 -0.02073 -0.00680 -0.02642 1.79127 A7 1.94149 0.00320 0.00272 0.00959 0.01575 1.95724 A8 1.88731 0.00039 0.00030 0.00329 0.00355 1.89087 A9 1.96249 -0.00595 -0.00613 -0.03068 -0.04205 1.92044 A10 1.82109 -0.00139 -0.00194 -0.00471 -0.00770 1.81339 A11 2.05045 0.00199 0.00443 0.01382 0.01672 2.06718 A12 1.78063 0.00191 0.00046 0.01052 0.01600 1.79663 A13 1.93418 0.01862 0.03447 0.14720 0.16783 2.10201 A14 2.06032 -0.00119 0.01225 0.00085 -0.00521 2.05511 A15 2.07742 -0.00530 -0.02761 0.03331 -0.01456 2.06286 A16 2.00134 0.00430 0.01070 0.01131 0.02070 2.02204 A17 1.91664 -0.00217 0.00183 -0.01187 -0.00854 1.90810 A18 1.80204 -0.00262 -0.01844 0.01982 0.00104 1.80308 A19 1.84342 -0.00007 -0.00277 -0.00395 -0.00695 1.83646 A20 1.94926 -0.00156 0.00298 -0.02315 -0.01490 1.93436 A21 1.95420 0.00222 0.00633 0.00822 0.00950 1.96370 A22 1.95219 -0.00086 -0.00233 -0.01826 -0.01460 1.93759 A23 1.88980 0.00092 0.00009 0.00276 0.00734 1.89715 A24 1.93892 0.00028 0.00520 0.02084 0.00769 1.94661 A25 1.80670 0.00073 -0.00016 0.01568 0.01327 1.81996 A26 1.98695 0.00350 0.00108 0.01908 0.02551 2.01246 A27 1.88074 -0.00487 -0.00450 -0.04304 -0.04112 1.83962 A28 1.94072 0.00962 0.02466 0.07169 0.09055 2.03127 A29 2.00018 -0.00078 0.00273 -0.01409 -0.00846 1.99173 A30 3.94090 0.00884 0.02739 0.05760 0.08209 4.02299 A31 4.17756 -0.02318 -0.01481 -0.40093 -0.41595 3.76161 D1 -1.39871 0.00374 0.00303 0.05437 0.05684 -1.34186 D2 2.89460 0.00348 0.00374 0.05303 0.05556 2.95015 D3 0.94218 0.00405 0.00624 0.05443 0.05606 0.99824 D4 0.65248 0.00437 0.00664 0.05074 0.05662 0.70910 D5 -1.33741 0.00411 0.00735 0.04940 0.05534 -1.28207 D6 2.99336 0.00468 0.00986 0.05080 0.05584 3.04921 D7 2.81203 0.00812 0.01203 0.06742 0.07676 2.88879 D8 0.82215 0.00786 0.01274 0.06608 0.07547 0.89762 D9 -1.13026 0.00843 0.01524 0.06748 0.07598 -1.05429 D10 1.18601 0.00178 0.00328 0.02986 0.03224 1.21825 D11 -3.02523 0.00298 0.00782 0.02372 0.03075 -2.99448 D12 -0.93851 0.00309 0.00579 0.03851 0.03830 -0.90021 D13 -0.88179 0.00078 -0.00113 0.03139 0.02948 -0.85230 D14 1.19016 0.00198 0.00341 0.02525 0.02799 1.21815 D15 -3.00631 0.00209 0.00138 0.04005 0.03554 -2.97077 D16 -2.99917 0.00109 -0.00076 0.03416 0.02901 -2.97016 D17 -0.92723 0.00229 0.00379 0.02802 0.02752 -0.89971 D18 1.15949 0.00240 0.00175 0.04281 0.03507 1.19456 D19 0.97999 -0.00818 -0.00730 -0.14293 -0.15497 0.82502 D20 -2.82027 0.00643 0.00292 0.11633 0.12267 -2.69760 D21 -3.01603 -0.00760 -0.00514 -0.14684 -0.15886 3.10830 D22 -0.53311 0.00701 0.00508 0.11242 0.11878 -0.41432 D23 -1.03782 -0.00712 -0.00519 -0.13933 -0.14957 -1.18739 D24 1.44510 0.00749 0.00503 0.11993 0.12808 1.57318 D25 -0.89714 0.01281 0.01991 0.20408 0.22692 -0.67022 D26 2.91037 -0.00383 -0.01279 -0.04492 -0.05632 2.85405 D27 2.86889 0.00550 0.00767 0.04399 0.05334 2.92223 D28 0.88914 0.00455 0.00906 0.03327 0.04103 0.93017 D29 -1.17284 0.00976 0.01146 0.07195 0.08220 -1.09064 D30 0.70966 0.00283 0.00479 0.03043 0.03592 0.74558 D31 -1.27009 0.00188 0.00618 0.01971 0.02361 -1.24648 D32 2.95111 0.00708 0.00859 0.05839 0.06478 3.01589 D33 -1.35365 0.00248 0.00225 0.04548 0.04844 -1.30521 D34 2.94979 0.00153 0.00364 0.03476 0.03612 2.98591 D35 0.88780 0.00674 0.00604 0.07344 0.07730 0.96510 D36 1.03588 -0.01421 -0.00889 -0.20622 -0.21492 0.82095 D37 3.14150 0.00896 0.00592 0.19472 0.20102 -2.94066 D38 -3.02468 -0.01227 -0.00686 -0.19779 -0.20689 3.05162 D39 -0.91906 0.01091 0.00795 0.20314 0.20906 -0.71000 D40 -1.03158 -0.01251 -0.00929 -0.19516 -0.20323 -1.23481 D41 1.07404 0.01066 0.00552 0.20577 0.21272 1.28676 Item Value Threshold Converged? Maximum Force 0.064011 0.000450 NO RMS Force 0.009471 0.000300 NO Maximum Displacement 0.315160 0.001800 NO RMS Displacement 0.061108 0.001200 NO Predicted change in Energy=-7.319363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061043 2.329877 -0.069647 2 1 0 -2.688707 2.896157 -0.943097 3 1 0 -4.125565 2.144129 -0.283513 4 6 0 -2.298009 0.997295 0.153685 5 1 0 -2.612419 0.216907 -0.552336 6 1 0 -2.591937 0.584302 1.163241 7 6 0 -0.795980 1.272343 0.318675 8 6 0 -2.751106 3.115898 1.219447 9 1 0 -3.326555 4.040378 1.367088 10 1 0 -2.984299 2.485333 2.097626 11 6 0 -1.232398 3.424037 1.094332 12 1 0 -0.918617 4.172722 1.838750 13 1 0 -1.048917 3.915453 0.118551 14 6 0 -0.407922 2.153858 1.066389 15 1 0 0.657699 2.315167 1.178163 16 1 0 -0.113626 0.484389 0.067448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105541 0.000000 3 H 1.101566 1.750759 0.000000 4 C 1.551732 2.227386 2.201438 0.000000 5 H 2.213345 2.708670 2.464967 1.098328 0.000000 6 H 2.187946 3.129008 2.622627 1.129673 1.754594 7 C 2.529760 2.794862 3.494106 1.535892 2.274215 8 C 1.541315 2.174575 2.256626 2.414461 3.400382 9 H 2.249559 2.655757 2.637927 3.433745 4.337408 10 H 2.174196 3.082555 2.662467 2.542471 3.508040 11 C 2.428163 2.559415 3.450657 2.812369 3.860266 12 H 3.409992 3.535747 4.347838 3.850390 4.922878 13 H 2.568681 2.203400 3.572815 3.174446 4.071102 14 C 2.891472 3.129060 3.955148 2.396475 3.351396 15 H 3.922536 4.004463 5.004534 3.394488 4.253350 16 H 3.480214 3.669995 4.355865 2.245448 2.588367 6 7 8 9 10 6 H 0.000000 7 C 2.100512 0.000000 8 C 2.537217 2.834184 0.000000 9 H 3.539163 3.894226 1.098910 0.000000 10 H 2.154285 3.069975 1.105979 1.751853 0.000000 11 C 3.149157 2.328495 1.554695 2.199947 2.226414 12 H 4.016599 3.276869 2.204184 2.457263 2.679802 13 H 3.816917 2.662716 2.179153 2.600401 3.115715 14 C 2.691246 1.219317 2.537608 3.488236 2.794824 15 H 3.681881 1.984788 3.501832 4.345840 3.760122 16 H 2.711598 1.072190 3.899774 4.965584 4.045511 11 12 13 14 15 11 C 0.000000 12 H 1.101429 0.000000 13 H 1.107837 1.744204 0.000000 14 C 1.514561 2.221072 2.100592 0.000000 15 H 2.192963 2.524215 2.568313 1.083542 0.000000 16 H 3.308726 4.170050 3.556624 1.967643 2.276043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324287 -0.400067 0.392999 2 1 0 1.200657 -0.220261 1.476792 3 1 0 2.340946 -0.810613 0.286673 4 6 0 0.266149 -1.380271 -0.179204 5 1 0 0.490812 -2.425366 0.073038 6 1 0 0.329877 -1.353519 -1.306760 7 6 0 -1.147859 -0.848602 0.098055 8 6 0 1.029925 0.901537 -0.378254 9 1 0 1.769540 1.705785 -0.260955 10 1 0 1.004308 0.686513 -1.462826 11 6 0 -0.355539 1.339607 0.174612 12 1 0 -0.591478 2.372995 -0.124700 13 1 0 -0.299655 1.381427 1.280248 14 6 0 -1.427034 0.315111 -0.135545 15 1 0 -2.436921 0.659912 0.052347 16 1 0 -1.947666 -1.560772 0.150158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0115094 4.5655855 2.7112655 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 148.1719646322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986354 0.010742 0.000782 -0.164288 Ang= 18.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492064947423E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0023 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 -0.000262053 -0.009026297 0.005715924 2 1 0.000149847 -0.003931257 -0.001683783 3 1 0.000517894 0.001601306 0.005667070 4 6 0.001461446 0.001610475 -0.001917604 5 1 0.008671984 0.003660275 -0.004167904 6 1 -0.002456109 -0.000867346 -0.007107727 7 6 -0.090571754 -0.185931790 -0.103145054 8 6 0.006031740 0.006052682 -0.005959761 9 1 -0.001101942 -0.000407115 -0.005007099 10 1 0.002683207 0.002741404 0.001809191 11 6 -0.010777492 0.010930174 0.025247248 12 1 0.000942767 -0.004656979 0.003883451 13 1 0.000579460 0.004635921 -0.001744031 14 6 0.072965319 0.188319903 0.083812867 15 1 0.009864930 0.003421054 0.019305862 16 1 0.001300755 -0.018152410 -0.014708651 ------------------------------------------------------------------- Cartesian Forces: Max 0.188319903 RMS 0.046476402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231875682 RMS 0.026067911 Search for a local minimum. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.17D-02 DEPred=-7.32D-02 R= 1.60D-01 Trust test= 1.60D-01 RLast= 9.68D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00328 0.00481 0.00704 0.01629 Eigenvalues --- 0.01873 0.03143 0.03654 0.03873 0.04615 Eigenvalues --- 0.05034 0.05810 0.06052 0.06410 0.06729 Eigenvalues --- 0.06855 0.07310 0.07542 0.08511 0.09193 Eigenvalues --- 0.09466 0.09814 0.11313 0.12159 0.14657 Eigenvalues --- 0.20025 0.24283 0.28555 0.30094 0.30933 Eigenvalues --- 0.32731 0.34360 0.36396 0.36655 0.37218 Eigenvalues --- 0.37224 0.37255 0.37651 0.37759 0.38706 Eigenvalues --- 0.40324 0.64794 RFO step: Lambda=-6.71621449D-02 EMin= 1.38653809D-03 Quartic linear search produced a step of -0.38326. Iteration 1 RMS(Cart)= 0.05975989 RMS(Int)= 0.01422306 Iteration 2 RMS(Cart)= 0.01753265 RMS(Int)= 0.00137578 Iteration 3 RMS(Cart)= 0.00008323 RMS(Int)= 0.00137390 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00137390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08917 -0.00063 0.00136 -0.00501 -0.00365 2.08552 R2 2.08166 -0.00187 0.00280 -0.01158 -0.00878 2.07287 R3 2.93235 0.00371 -0.00777 0.02792 0.02050 2.95284 R4 2.91266 0.01635 -0.00838 0.05842 0.04918 2.96184 R5 2.07554 -0.00240 0.00410 -0.01421 -0.01012 2.06542 R6 2.13477 -0.00540 0.00138 -0.01254 -0.01116 2.12361 R7 2.90241 -0.01756 -0.03290 0.06000 0.02555 2.92797 R8 2.30418 0.23188 0.16957 0.17158 0.34106 2.64524 R9 2.02615 0.01761 -0.00141 0.02988 0.02847 2.05462 R10 2.07664 -0.00044 0.00318 -0.01041 -0.00723 2.06941 R11 2.09000 -0.00069 0.00087 -0.00410 -0.00324 2.08676 R12 2.93795 0.00105 -0.00650 0.01548 0.01090 2.94885 R13 2.08140 -0.00027 0.00445 -0.01438 -0.00993 2.07147 R14 2.09351 0.00369 -0.00453 0.03528 0.03075 2.12425 R15 2.86210 0.00247 -0.01957 0.05795 0.03859 2.90070 R16 2.04760 0.01220 -0.00572 0.04310 0.03738 2.08498 A1 1.83221 0.00567 0.00306 0.00651 0.00900 1.84121 A2 1.96923 -0.00569 -0.00516 -0.01133 -0.01415 1.95508 A3 1.90905 -0.00622 0.00347 -0.02660 -0.02408 1.88497 A4 1.93727 -0.01082 -0.00066 -0.02142 -0.02361 1.91367 A5 2.02940 -0.00955 -0.01138 -0.00020 -0.00978 2.01961 A6 1.79127 0.02565 0.01013 0.05119 0.06027 1.85154 A7 1.95724 0.00442 -0.00604 0.03174 0.02455 1.98179 A8 1.89087 -0.00437 -0.00136 -0.00287 -0.00387 1.88700 A9 1.92044 0.00282 0.01612 -0.05011 -0.03278 1.88766 A10 1.81339 0.00096 0.00295 -0.00954 -0.00632 1.80708 A11 2.06718 -0.00646 -0.00641 -0.00026 -0.00576 2.06141 A12 1.79663 0.00204 -0.00613 0.03440 0.02664 1.82327 A13 2.10201 -0.02271 -0.06432 0.09198 0.02977 2.13178 A14 2.05511 -0.00228 0.00200 -0.02659 -0.02080 2.03431 A15 2.06286 0.02682 0.00558 0.01845 0.02814 2.09100 A16 2.02204 -0.00727 -0.00793 -0.00503 -0.01162 2.01043 A17 1.90810 -0.00806 0.00327 -0.02576 -0.02352 1.88458 A18 1.80308 0.02538 -0.00040 0.07110 0.07107 1.87415 A19 1.83646 0.00544 0.00267 0.00914 0.01129 1.84775 A20 1.93436 -0.01092 0.00571 -0.03804 -0.03423 1.90013 A21 1.96370 -0.00549 -0.00364 -0.01358 -0.01551 1.94818 A22 1.93759 0.00298 0.00560 -0.00547 -0.00205 1.93554 A23 1.89715 -0.00112 -0.00281 0.00861 0.00503 1.90218 A24 1.94661 -0.00268 -0.00295 -0.00987 -0.00814 1.93847 A25 1.81996 0.00031 -0.00509 0.01407 0.00969 1.82966 A26 2.01246 0.00094 -0.00978 0.03341 0.02296 2.03543 A27 1.83962 -0.00058 0.01576 -0.04204 -0.02864 1.81098 A28 2.03127 -0.01284 -0.03471 0.03210 -0.00192 2.02935 A29 1.99173 0.00323 0.00324 0.01127 0.01417 2.00590 A30 4.02299 -0.00961 -0.03146 0.04337 0.01225 4.03525 A31 3.76161 -0.01616 0.15942 -0.34965 -0.18946 3.57215 D1 -1.34186 0.00626 -0.02179 0.07632 0.05469 -1.28718 D2 2.95015 0.00527 -0.02129 0.07227 0.05122 3.00138 D3 0.99824 0.00375 -0.02149 0.05849 0.03834 1.03658 D4 0.70910 0.00243 -0.02170 0.06273 0.04163 0.75073 D5 -1.28207 0.00144 -0.02121 0.05868 0.03816 -1.24391 D6 3.04921 -0.00008 -0.02140 0.04490 0.02528 3.07449 D7 2.88879 0.00113 -0.02942 0.08285 0.05444 2.94323 D8 0.89762 0.00014 -0.02893 0.07880 0.05098 0.94860 D9 -1.05429 -0.00138 -0.02912 0.06502 0.03809 -1.01619 D10 1.21825 0.00155 -0.01236 0.02814 0.01641 1.23466 D11 -2.99448 -0.00224 -0.01179 0.01748 0.00637 -2.98810 D12 -0.90021 0.00129 -0.01468 0.02796 0.01521 -0.88500 D13 -0.85230 0.00527 -0.01130 0.03988 0.02887 -0.82343 D14 1.21815 0.00148 -0.01073 0.02923 0.01884 1.23699 D15 -2.97077 0.00501 -0.01362 0.03970 0.02767 -2.94310 D16 -2.97016 0.00583 -0.01112 0.03018 0.02060 -2.94956 D17 -0.89971 0.00205 -0.01055 0.01952 0.01057 -0.88914 D18 1.19456 0.00558 -0.01344 0.03000 0.01940 1.21396 D19 0.82502 -0.01179 0.05940 -0.15139 -0.09078 0.73424 D20 -2.69760 -0.00050 -0.04702 0.09401 0.04604 -2.65155 D21 3.10830 -0.00847 0.06089 -0.15626 -0.09326 3.01504 D22 -0.41432 0.00282 -0.04553 0.08914 0.04357 -0.37075 D23 -1.18739 -0.00904 0.05732 -0.14433 -0.08544 -1.27282 D24 1.57318 0.00226 -0.04909 0.10107 0.05139 1.62457 D25 -0.67022 0.00426 -0.08697 0.19211 0.10679 -0.56343 D26 2.85405 -0.00082 0.02159 -0.04486 -0.02400 2.83005 D27 2.92223 0.00288 -0.02044 0.06111 0.04089 2.96312 D28 0.93017 0.00153 -0.01572 0.04225 0.02744 0.95761 D29 -1.09064 0.00443 -0.03151 0.09374 0.06362 -1.02702 D30 0.74558 0.00174 -0.01377 0.04357 0.03013 0.77570 D31 -1.24648 0.00039 -0.00905 0.02471 0.01668 -1.22980 D32 3.01589 0.00329 -0.02483 0.07621 0.05286 3.06875 D33 -1.30521 0.00570 -0.01856 0.06612 0.04748 -1.25773 D34 2.98591 0.00435 -0.01384 0.04726 0.03403 3.01995 D35 0.96510 0.00725 -0.02963 0.09875 0.07021 1.03532 D36 0.82095 -0.01224 0.08237 -0.21518 -0.13170 0.68925 D37 -2.94066 0.00393 -0.07705 0.13447 0.05776 -2.88290 D38 3.05162 -0.00966 0.07929 -0.20285 -0.12199 2.92963 D39 -0.71000 0.00651 -0.08013 0.14679 0.06747 -0.64252 D40 -1.23481 -0.00917 0.07789 -0.19548 -0.11719 -1.35201 D41 1.28676 0.00700 -0.08153 0.15417 0.07227 1.35903 Item Value Threshold Converged? Maximum Force 0.231876 0.000450 NO RMS Force 0.026068 0.000300 NO Maximum Displacement 0.188451 0.001800 NO RMS Displacement 0.075547 0.001200 NO Predicted change in Energy=-6.123439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067668 2.291569 -0.060399 2 1 0 -2.695595 2.836452 -0.945056 3 1 0 -4.135584 2.124352 -0.247004 4 6 0 -2.346032 0.918497 0.128189 5 1 0 -2.659086 0.158140 -0.591845 6 1 0 -2.662940 0.490162 1.117609 7 6 0 -0.829128 1.188744 0.291452 8 6 0 -2.724340 3.140881 1.211349 9 1 0 -3.304442 4.062479 1.326886 10 1 0 -2.950536 2.528101 2.101709 11 6 0 -1.208900 3.504836 1.133666 12 1 0 -0.945389 4.246882 1.896246 13 1 0 -1.005138 4.015177 0.153029 14 6 0 -0.340177 2.240702 1.074871 15 1 0 0.732457 2.403812 1.275302 16 1 0 -0.156901 0.397458 -0.031201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103609 0.000000 3 H 1.096917 1.751551 0.000000 4 C 1.562578 2.225444 2.190286 0.000000 5 H 2.236267 2.701749 2.482931 1.092975 0.000000 6 H 2.190108 3.124216 2.588710 1.123768 1.741404 7 C 2.520136 2.779855 3.478210 1.549414 2.278400 8 C 1.567338 2.177977 2.269743 2.501068 3.486045 9 H 2.262023 2.652463 2.631400 3.498578 4.397940 10 H 2.178160 3.072922 2.661541 2.617448 3.599568 11 C 2.520481 2.641606 3.518162 2.998867 4.034948 12 H 3.486514 3.622918 4.390444 4.020693 5.083814 13 H 2.696369 2.335129 3.678986 3.374617 4.262290 14 C 2.954764 3.159591 4.020697 2.582225 3.534451 15 H 4.029596 4.107153 5.108163 3.605429 4.475695 16 H 3.472905 3.637140 4.342654 2.255921 2.575369 6 7 8 9 10 6 H 0.000000 7 C 2.129183 0.000000 8 C 2.653086 2.872086 0.000000 9 H 3.635487 3.931623 1.095085 0.000000 10 H 2.281306 3.093749 1.104267 1.754968 0.000000 11 C 3.347050 2.493559 1.560466 2.177061 2.219101 12 H 4.203475 3.455589 2.203857 2.433784 2.648968 13 H 4.013035 2.835289 2.200020 2.582049 3.129428 14 C 2.908857 1.399798 2.552093 3.488446 2.819746 15 H 3.900723 2.209728 3.535081 4.364675 3.776616 16 H 2.758367 1.087256 3.957529 5.018346 4.110151 11 12 13 14 15 11 C 0.000000 12 H 1.096175 0.000000 13 H 1.124107 1.759563 0.000000 14 C 1.534983 2.250711 2.107303 0.000000 15 H 2.236332 2.568589 2.622065 1.103322 0.000000 16 H 3.481295 4.376624 3.720395 2.157437 2.554088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.063504 0.892958 0.382264 2 1 0 0.849080 0.868484 1.464565 3 1 0 1.931747 1.553924 0.270440 4 6 0 1.406477 -0.524367 -0.179173 5 1 0 2.399693 -0.879077 0.107703 6 1 0 1.466443 -0.451532 -1.298974 7 6 0 0.195141 -1.453958 0.083905 8 6 0 -0.239324 1.350253 -0.359402 9 1 0 -0.510670 2.401892 -0.219269 10 1 0 -0.076766 1.222324 -1.444121 11 6 0 -1.408235 0.454382 0.156462 12 1 0 -2.376010 0.838983 -0.185724 13 1 0 -1.452430 0.520663 1.277743 14 6 0 -1.124761 -1.030359 -0.110669 15 1 0 -1.999214 -1.695867 -0.011926 16 1 0 0.411318 -2.513246 0.199237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383892 4.4214251 2.5368578 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7068168569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.875015 0.001350 0.002507 -0.484088 Ang= 57.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.191551203220E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0009 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 0.010169537 -0.004366893 0.013088517 2 1 0.000612459 -0.003676133 -0.001800097 3 1 -0.001390199 0.003077077 0.006040009 4 6 0.022315971 0.026153620 0.012793835 5 1 0.007921151 0.004161202 -0.005936911 6 1 -0.000017350 0.000503376 -0.004808899 7 6 0.002010649 0.024025244 0.046442353 8 6 0.009150008 -0.005953835 -0.013193810 9 1 -0.004049712 -0.000298473 -0.005480825 10 1 0.002630528 0.002176648 0.001794780 11 6 -0.003849781 -0.020388286 -0.000366105 12 1 0.002573059 -0.005671927 0.004231035 13 1 -0.002259296 0.000516897 0.005290283 14 6 -0.028333607 -0.014407310 -0.060817221 15 1 -0.013262932 -0.007327532 0.002384014 16 1 -0.004220486 0.001476325 0.000339042 ------------------------------------------------------------------- Cartesian Forces: Max 0.060817221 RMS 0.014734576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066469048 RMS 0.009672159 Search for a local minimum. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -3.01D-02 DEPred=-6.12D-02 R= 4.91D-01 Trust test= 4.91D-01 RLast= 5.67D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.00316 0.00459 0.00672 0.01814 Eigenvalues --- 0.01937 0.03003 0.03668 0.03906 0.04639 Eigenvalues --- 0.04923 0.05786 0.06107 0.06422 0.06771 Eigenvalues --- 0.07367 0.07610 0.07807 0.08534 0.09070 Eigenvalues --- 0.09401 0.09727 0.11666 0.12422 0.14862 Eigenvalues --- 0.19784 0.24533 0.28612 0.30090 0.30927 Eigenvalues --- 0.32719 0.34572 0.36290 0.36660 0.37218 Eigenvalues --- 0.37226 0.37254 0.37652 0.37751 0.38608 Eigenvalues --- 0.40474 0.83392 RFO step: Lambda=-1.11170138D-02 EMin= 1.38021746D-03 Quartic linear search produced a step of -0.26599. Iteration 1 RMS(Cart)= 0.05247824 RMS(Int)= 0.00137411 Iteration 2 RMS(Cart)= 0.00161797 RMS(Int)= 0.00048865 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00048864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08552 -0.00017 0.00097 -0.00201 -0.00104 2.08447 R2 2.07287 -0.00014 0.00234 -0.00087 0.00147 2.07434 R3 2.95284 -0.01597 -0.00545 -0.03932 -0.04488 2.90797 R4 2.96184 -0.02304 -0.01308 -0.04998 -0.06308 2.89876 R5 2.06542 -0.00125 0.00269 -0.00441 -0.00172 2.06371 R6 2.12361 -0.00442 0.00297 -0.00546 -0.00249 2.12112 R7 2.92797 -0.03342 -0.00680 -0.10585 -0.11209 2.81588 R8 2.64524 -0.06647 -0.09072 0.02853 -0.06193 2.58331 R9 2.05462 -0.00378 -0.00757 -0.00625 -0.01383 2.04079 R10 2.06941 0.00132 0.00192 0.00198 0.00390 2.07331 R11 2.08676 -0.00030 0.00086 -0.00301 -0.00215 2.08461 R12 2.94885 -0.01721 -0.00290 -0.03287 -0.03639 2.91247 R13 2.07147 -0.00028 0.00264 -0.00235 0.00029 2.07176 R14 2.12425 -0.00479 -0.00818 -0.00266 -0.01084 2.11342 R15 2.90070 -0.02058 -0.01027 -0.05304 -0.06332 2.83737 R16 2.08498 -0.01354 -0.00994 -0.03300 -0.04294 2.04203 A1 1.84121 -0.00021 -0.00239 0.01460 0.01267 1.85388 A2 1.95508 -0.00141 0.00376 -0.01079 -0.00762 1.94746 A3 1.88497 0.00451 0.00640 0.01929 0.02574 1.91071 A4 1.91367 0.00604 0.00628 0.01402 0.01983 1.93350 A5 2.01961 -0.00185 0.00260 -0.03970 -0.03746 1.98215 A6 1.85154 -0.00703 -0.01603 0.00177 -0.01343 1.83811 A7 1.98179 -0.00075 -0.00653 -0.01009 -0.01637 1.96542 A8 1.88700 -0.00190 0.00103 0.00346 0.00435 1.89134 A9 1.88766 0.00729 0.00872 0.04759 0.05712 1.94478 A10 1.80708 0.00287 0.00168 0.02481 0.02628 1.83335 A11 2.06141 -0.00725 0.00153 -0.05664 -0.05549 2.00592 A12 1.82327 -0.00039 -0.00708 -0.00668 -0.01441 1.80886 A13 2.13178 -0.00144 -0.00792 -0.08354 -0.09121 2.04057 A14 2.03431 -0.00103 0.00553 0.02101 0.02496 2.05927 A15 2.09100 0.00337 -0.00748 0.04812 0.03868 2.12968 A16 2.01043 0.00006 0.00309 -0.02381 -0.02058 1.98985 A17 1.88458 0.00281 0.00626 0.00814 0.01465 1.89923 A18 1.87415 -0.00767 -0.01890 -0.01886 -0.03816 1.83600 A19 1.84775 -0.00053 -0.00300 0.00991 0.00688 1.85463 A20 1.90013 0.00647 0.00910 0.03503 0.04422 1.94435 A21 1.94818 -0.00107 0.00413 -0.01086 -0.00710 1.94109 A22 1.93554 0.00195 0.00055 0.01779 0.01873 1.95427 A23 1.90218 0.00018 -0.00134 -0.00773 -0.00917 1.89301 A24 1.93847 -0.00210 0.00217 0.00750 0.00918 1.94765 A25 1.82966 0.00068 -0.00258 0.01367 0.01102 1.84068 A26 2.03543 -0.00148 -0.00611 -0.03462 -0.04085 1.99458 A27 1.81098 0.00098 0.00762 0.00354 0.01172 1.82270 A28 2.02935 0.01176 0.00051 0.05515 0.05678 2.08613 A29 2.00590 -0.00111 -0.00377 0.03592 0.03159 2.03749 A30 4.03525 0.01064 -0.00326 0.09107 0.08837 4.12362 A31 3.57215 -0.00385 0.05040 -0.04134 0.00877 3.58092 D1 -1.28718 0.00274 -0.01455 0.00694 -0.00764 -1.29482 D2 3.00138 0.00083 -0.01363 -0.01999 -0.03330 2.96807 D3 1.03658 -0.00136 -0.01020 -0.03728 -0.04779 0.98879 D4 0.75073 0.00545 -0.01107 0.02734 0.01611 0.76684 D5 -1.24391 0.00354 -0.01015 0.00041 -0.00955 -1.25346 D6 3.07449 0.00135 -0.00672 -0.01688 -0.02404 3.05045 D7 2.94323 0.00233 -0.01448 -0.01158 -0.02640 2.91684 D8 0.94860 0.00043 -0.01356 -0.03851 -0.05206 0.89654 D9 -1.01619 -0.00177 -0.01013 -0.05580 -0.06655 -1.08274 D10 1.23466 0.00183 -0.00436 0.00081 -0.00364 1.23102 D11 -2.98810 0.00319 -0.00170 0.00438 0.00246 -2.98565 D12 -0.88500 -0.00082 -0.00405 -0.01459 -0.01922 -0.90422 D13 -0.82343 0.00002 -0.00768 -0.00688 -0.01416 -0.83759 D14 1.23699 0.00137 -0.00501 -0.00330 -0.00806 1.22893 D15 -2.94310 -0.00264 -0.00736 -0.02228 -0.02973 -2.97283 D16 -2.94956 -0.00130 -0.00548 -0.00081 -0.00664 -2.95620 D17 -0.88914 0.00006 -0.00281 0.00277 -0.00054 -0.88968 D18 1.21396 -0.00395 -0.00516 -0.01621 -0.02222 1.19174 D19 0.73424 -0.00360 0.02415 0.00152 0.02583 0.76007 D20 -2.65155 0.00102 -0.01225 -0.05713 -0.06861 -2.72017 D21 3.01504 -0.00394 0.02481 -0.01661 0.00755 3.02259 D22 -0.37075 0.00067 -0.01159 -0.07526 -0.08689 -0.45764 D23 -1.27282 -0.00443 0.02273 -0.02002 0.00255 -1.27027 D24 1.62457 0.00018 -0.01367 -0.07868 -0.09189 1.53268 D25 -0.56343 0.00643 -0.02841 0.02770 -0.00177 -0.56520 D26 2.83005 0.00229 0.00638 0.09267 0.09964 2.92970 D27 2.96312 0.00457 -0.01088 0.06922 0.05775 3.02087 D28 0.95761 0.00257 -0.00730 0.04732 0.03933 0.99694 D29 -1.02702 0.00243 -0.01692 0.04339 0.02552 -1.00150 D30 0.77570 0.00537 -0.00801 0.08863 0.08080 0.85651 D31 -1.22980 0.00336 -0.00444 0.06672 0.06238 -1.16742 D32 3.06875 0.00322 -0.01406 0.06279 0.04857 3.11732 D33 -1.25773 0.00266 -0.01263 0.06132 0.04870 -1.20903 D34 3.01995 0.00066 -0.00905 0.03942 0.03027 3.05022 D35 1.03532 0.00052 -0.01868 0.03549 0.01646 1.05178 D36 0.68925 -0.00153 0.03503 -0.02439 0.01025 0.69950 D37 -2.88290 0.00231 -0.01536 0.01695 0.00149 -2.88141 D38 2.92963 -0.00204 0.03245 -0.02264 0.00937 2.93900 D39 -0.64252 0.00181 -0.01795 0.01870 0.00060 -0.64192 D40 -1.35201 -0.00130 0.03117 -0.02085 0.00999 -1.34201 D41 1.35903 0.00255 -0.01922 0.02049 0.00123 1.36026 Item Value Threshold Converged? Maximum Force 0.066469 0.000450 NO RMS Force 0.009672 0.000300 NO Maximum Displacement 0.163147 0.001800 NO RMS Displacement 0.052967 0.001200 NO Predicted change in Energy=-8.737315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037699 2.311093 -0.052690 2 1 0 -2.668634 2.848843 -0.942269 3 1 0 -4.108395 2.137747 -0.221498 4 6 0 -2.294644 0.979239 0.152319 5 1 0 -2.600940 0.213127 -0.563129 6 1 0 -2.576607 0.568099 1.157980 7 6 0 -0.822965 1.187592 0.257918 8 6 0 -2.741030 3.138294 1.204588 9 1 0 -3.349669 4.046629 1.295249 10 1 0 -2.965283 2.526084 2.094421 11 6 0 -1.238986 3.473614 1.122396 12 1 0 -0.930387 4.169867 1.911026 13 1 0 -1.047983 4.009841 0.159725 14 6 0 -0.399771 2.231855 1.031988 15 1 0 0.658414 2.345498 1.219119 16 1 0 -0.174821 0.360821 0.007661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103056 0.000000 3 H 1.097696 1.760136 0.000000 4 C 1.538829 2.198502 2.184393 0.000000 5 H 2.202900 2.663706 2.468460 1.092067 0.000000 6 H 2.171718 3.101823 2.590971 1.122450 1.757502 7 C 2.502754 2.758024 3.453503 1.490101 2.187440 8 C 1.533956 2.167491 2.214612 2.442959 3.420679 9 H 2.219538 2.627734 2.553433 3.439222 4.325494 10 H 2.159062 3.068168 2.611703 2.571818 3.541904 11 C 2.442877 2.587870 3.438619 2.877042 3.914931 12 H 3.428117 3.592757 4.333234 3.890290 4.956610 13 H 2.624849 2.277897 3.607796 3.277006 4.165241 14 C 2.853325 3.070196 3.915862 2.435858 3.385971 15 H 3.908955 3.999276 4.984076 3.424220 4.283317 16 H 3.464574 3.648524 4.322382 2.212920 2.496731 6 7 8 9 10 6 H 0.000000 7 C 2.066190 0.000000 8 C 2.575870 2.894891 0.000000 9 H 3.566040 3.954033 1.097148 0.000000 10 H 2.204925 3.123112 1.103128 1.760252 0.000000 11 C 3.198830 2.479172 1.541210 2.193902 2.196075 12 H 4.031111 3.411491 2.200370 2.499459 2.622300 13 H 3.895997 2.832907 2.172036 2.566812 3.101712 14 C 2.742731 1.367027 2.516528 3.473414 2.792343 15 H 3.691646 2.111667 3.490696 4.354810 3.732284 16 H 2.671100 1.079940 3.966411 5.032169 4.102391 11 12 13 14 15 11 C 0.000000 12 H 1.096330 0.000000 13 H 1.118372 1.762525 0.000000 14 C 1.501473 2.193206 2.083808 0.000000 15 H 2.209555 2.516217 2.608476 1.080597 0.000000 16 H 3.473408 4.324640 3.755115 2.144905 2.469991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.408230 1.289638 0.383275 2 1 0 -0.452923 1.091237 1.467421 3 1 0 -0.681063 2.344899 0.253188 4 6 0 0.995049 1.014445 -0.185119 5 1 0 1.717681 1.786103 0.088665 6 1 0 0.936898 1.054064 -1.305362 7 6 0 1.431471 -0.382523 0.094909 8 6 0 -1.341009 0.319688 -0.353027 9 1 0 -2.408074 0.517499 -0.191853 10 1 0 -1.169480 0.415983 -1.438475 11 6 0 -0.946305 -1.081976 0.151826 12 1 0 -1.629105 -1.857364 -0.214914 13 1 0 -1.046886 -1.098573 1.265543 14 6 0 0.506065 -1.370204 -0.097108 15 1 0 0.819156 -2.400754 -0.009746 16 1 0 2.491550 -0.587500 0.116996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7777671 4.6538881 2.6523539 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.4465190651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.833669 -0.000433 -0.002647 -0.552258 Ang= -67.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.116763345549E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0006 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 -0.004051046 -0.004434062 0.000843524 2 1 -0.000533878 -0.001835316 -0.003312495 3 1 -0.002292753 0.000677974 0.001965411 4 6 -0.006369851 -0.003716658 -0.003021917 5 1 0.001116256 -0.000608657 -0.006357575 6 1 -0.004806565 -0.003178989 -0.002745394 7 6 0.007413373 0.011641729 0.040642377 8 6 0.003797387 0.003804507 -0.001550068 9 1 -0.001089348 0.001214574 -0.002645771 10 1 0.000423738 0.002155453 0.004155477 11 6 -0.001397471 -0.000311147 0.006198493 12 1 0.000818168 -0.001798542 0.004409426 13 1 -0.000220628 0.004095378 0.002075905 14 6 0.004468103 -0.008572028 -0.045256140 15 1 0.001826884 0.000797653 0.008891484 16 1 0.000897630 0.000068131 -0.004292738 ------------------------------------------------------------------- Cartesian Forces: Max 0.045256140 RMS 0.009619224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018846138 RMS 0.003641965 Search for a local minimum. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 DE= -7.48D-03 DEPred=-8.74D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D+00 1.1115D+00 Trust test= 8.56D-01 RLast= 3.70D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00343 0.00469 0.00644 0.01805 Eigenvalues --- 0.01926 0.03131 0.03726 0.03942 0.04690 Eigenvalues --- 0.05006 0.05779 0.06247 0.06477 0.06855 Eigenvalues --- 0.07195 0.07598 0.07742 0.08543 0.09333 Eigenvalues --- 0.09597 0.09980 0.11595 0.12961 0.14896 Eigenvalues --- 0.19861 0.26436 0.28924 0.30900 0.31722 Eigenvalues --- 0.33557 0.34445 0.36548 0.37194 0.37212 Eigenvalues --- 0.37251 0.37294 0.37579 0.38318 0.40078 Eigenvalues --- 0.41533 0.73304 RFO step: Lambda=-1.50199751D-02 EMin= 1.35275746D-03 Quartic linear search produced a step of -0.16076. Iteration 1 RMS(Cart)= 0.05230239 RMS(Int)= 0.00401333 Iteration 2 RMS(Cart)= 0.00435910 RMS(Int)= 0.00188961 Iteration 3 RMS(Cart)= 0.00001494 RMS(Int)= 0.00188956 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00188956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08447 0.00160 0.00017 -0.00094 -0.00077 2.08371 R2 2.07434 0.00183 -0.00024 -0.00105 -0.00129 2.07306 R3 2.90797 0.00274 0.00721 -0.01011 -0.00220 2.90577 R4 2.89876 0.00686 0.01014 -0.00027 0.01013 2.90889 R5 2.06371 0.00428 0.00028 0.00621 0.00649 2.07019 R6 2.12112 -0.00009 0.00040 -0.01272 -0.01232 2.10880 R7 2.81588 0.01208 0.01802 0.00330 0.02222 2.83810 R8 2.58331 -0.01885 0.00996 -0.06335 -0.05347 2.52984 R9 2.04079 0.00148 0.00222 0.00138 0.00361 2.04440 R10 2.07331 0.00139 -0.00063 -0.00147 -0.00210 2.07121 R11 2.08461 0.00207 0.00035 0.00087 0.00121 2.08582 R12 2.91247 0.00317 0.00585 -0.01043 -0.00551 2.90695 R13 2.07176 0.00226 -0.00005 -0.00248 -0.00252 2.06924 R14 2.11342 0.00014 0.00174 0.00528 0.00702 2.12044 R15 2.83737 0.00338 0.01018 -0.00537 0.00395 2.84132 R16 2.04203 0.00341 0.00690 -0.00730 -0.00040 2.04163 A1 1.85388 -0.00013 -0.00204 0.00318 0.00086 1.85474 A2 1.94746 -0.00040 0.00123 -0.01813 -0.01752 1.92994 A3 1.91071 -0.00119 -0.00414 -0.00076 -0.00335 1.90735 A4 1.93350 0.00023 -0.00319 0.01167 0.01005 1.94355 A5 1.98215 0.00213 0.00602 -0.01234 -0.00717 1.97498 A6 1.83811 -0.00065 0.00216 0.01525 0.01601 1.85413 A7 1.96542 0.00063 0.00263 -0.00227 0.00058 1.96600 A8 1.89134 0.00022 -0.00070 0.00339 0.00281 1.89415 A9 1.94478 -0.00404 -0.00918 -0.00639 -0.01847 1.92631 A10 1.83335 -0.00077 -0.00422 0.00822 0.00414 1.83750 A11 2.00592 0.00253 0.00892 -0.04341 -0.03502 1.97091 A12 1.80886 0.00166 0.00232 0.04907 0.05345 1.86231 A13 2.04057 0.00725 0.01466 0.07552 0.08197 2.12254 A14 2.05927 -0.00279 -0.00401 -0.01311 -0.02438 2.03489 A15 2.12968 -0.00221 -0.00622 0.00301 -0.01058 2.11910 A16 1.98985 0.00057 0.00331 -0.02382 -0.02052 1.96933 A17 1.89923 0.00023 -0.00236 0.00990 0.00702 1.90625 A18 1.83600 0.00027 0.00613 0.02325 0.03028 1.86628 A19 1.85463 -0.00002 -0.00111 0.00129 0.00032 1.85495 A20 1.94435 -0.00055 -0.00711 0.00368 -0.00255 1.94180 A21 1.94109 -0.00051 0.00114 -0.01502 -0.01537 1.92572 A22 1.95427 0.00012 -0.00301 0.00123 -0.00104 1.95323 A23 1.89301 -0.00066 0.00147 0.00075 0.00427 1.89728 A24 1.94765 0.00048 -0.00148 0.00759 0.00093 1.94858 A25 1.84068 -0.00005 -0.00177 0.00863 0.00622 1.84690 A26 1.99458 -0.00005 0.00657 -0.02622 -0.01743 1.97714 A27 1.82270 0.00008 -0.00188 0.01009 0.00923 1.83193 A28 2.08613 0.00187 -0.00913 0.03326 0.02049 2.10662 A29 2.03749 -0.00289 -0.00508 -0.00202 -0.00527 2.03221 A30 4.12362 -0.00102 -0.01421 0.03124 0.01521 4.13883 A31 3.58092 -0.00741 -0.00141 -0.20075 -0.20105 3.37987 D1 -1.29482 0.00252 0.00123 0.14132 0.14239 -1.15243 D2 2.96807 0.00296 0.00535 0.13044 0.13522 3.10329 D3 0.98879 0.00300 0.00768 0.07309 0.07945 1.06824 D4 0.76684 0.00224 -0.00259 0.14127 0.13868 0.90551 D5 -1.25346 0.00269 0.00154 0.13039 0.13150 -1.12196 D6 3.05045 0.00273 0.00386 0.07304 0.07574 3.12618 D7 2.91684 0.00454 0.00424 0.14265 0.14623 3.06306 D8 0.89654 0.00499 0.00837 0.13177 0.13905 1.03559 D9 -1.08274 0.00503 0.01070 0.07442 0.08329 -0.99945 D10 1.23102 0.00101 0.00059 0.01940 0.02006 1.25108 D11 -2.98565 0.00150 -0.00039 0.01290 0.01241 -2.97324 D12 -0.90422 0.00117 0.00309 0.01292 0.01481 -0.88941 D13 -0.83759 0.00064 0.00228 0.02379 0.02579 -0.81180 D14 1.22893 0.00113 0.00130 0.01729 0.01814 1.24707 D15 -2.97283 0.00079 0.00478 0.01731 0.02055 -2.95228 D16 -2.95620 -0.00045 0.00107 0.00623 0.00663 -2.94957 D17 -0.88968 0.00004 0.00009 -0.00026 -0.00102 -0.89070 D18 1.19174 -0.00030 0.00357 -0.00025 0.00139 1.19313 D19 0.76007 -0.00412 -0.00415 -0.15510 -0.16091 0.59916 D20 -2.72017 0.00229 0.01103 0.04450 0.05570 -2.66446 D21 3.02259 -0.00472 -0.00121 -0.20309 -0.20548 2.81711 D22 -0.45764 0.00169 0.01397 -0.00349 0.01113 -0.44651 D23 -1.27027 -0.00342 -0.00041 -0.18347 -0.18532 -1.45559 D24 1.53268 0.00299 0.01477 0.01612 0.03129 1.56397 D25 -0.56520 0.00550 0.00028 0.20086 0.20492 -0.36027 D26 2.92970 -0.00117 -0.01602 -0.00486 -0.02048 2.90922 D27 3.02087 0.00242 -0.00928 0.08916 0.08146 3.10234 D28 0.99694 0.00282 -0.00632 0.07749 0.07184 1.06878 D29 -1.00150 0.00285 -0.00410 0.06072 0.05762 -0.94388 D30 0.85651 0.00186 -0.01299 0.10094 0.08827 0.94477 D31 -1.16742 0.00227 -0.01003 0.08927 0.07864 -1.08878 D32 3.11732 0.00230 -0.00781 0.07250 0.06442 -3.10144 D33 -1.20903 0.00258 -0.00783 0.10676 0.09940 -1.10964 D34 3.05022 0.00298 -0.00487 0.09508 0.08977 3.14000 D35 1.05178 0.00302 -0.00265 0.07832 0.07555 1.12733 D36 0.69950 -0.00522 -0.00165 -0.16786 -0.16739 0.53211 D37 -2.88141 0.00218 -0.00024 0.03289 0.03366 -2.84776 D38 2.93900 -0.00468 -0.00151 -0.18197 -0.18275 2.75624 D39 -0.64192 0.00273 -0.00010 0.01878 0.01830 -0.62362 D40 -1.34201 -0.00472 -0.00161 -0.17827 -0.17828 -1.52030 D41 1.36026 0.00269 -0.00020 0.02248 0.02277 1.38302 Item Value Threshold Converged? Maximum Force 0.018846 0.000450 NO RMS Force 0.003642 0.000300 NO Maximum Displacement 0.209898 0.001800 NO RMS Displacement 0.051844 0.001200 NO Predicted change in Energy=-1.156522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.047566 2.288110 -0.038375 2 1 0 -2.678727 2.798419 -0.943570 3 1 0 -4.124033 2.138099 -0.187214 4 6 0 -2.318122 0.949467 0.162524 5 1 0 -2.543706 0.223671 -0.626431 6 1 0 -2.687680 0.482411 1.106232 7 6 0 -0.844843 1.178827 0.342576 8 6 0 -2.721036 3.145807 1.197438 9 1 0 -3.336927 4.050112 1.262342 10 1 0 -2.930977 2.562251 2.110507 11 6 0 -1.224892 3.494514 1.118069 12 1 0 -0.911681 4.141334 1.944226 13 1 0 -1.042112 4.084614 0.181342 14 6 0 -0.375238 2.262573 0.972788 15 1 0 0.677167 2.375816 1.189249 16 1 0 -0.189026 0.372220 0.043100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102649 0.000000 3 H 1.097014 1.759832 0.000000 4 C 1.537665 2.184515 2.190087 0.000000 5 H 2.204902 2.597717 2.520988 1.095499 0.000000 6 H 2.167993 3.092841 2.545077 1.115930 1.757782 7 C 2.495520 2.764124 3.457451 1.501857 2.176565 8 C 1.539317 2.169420 2.213851 2.461158 3.449177 9 H 2.209127 2.620307 2.525181 3.444062 4.340312 10 H 2.169433 3.073564 2.623511 2.602173 3.620741 11 C 2.472835 2.616971 3.456681 2.930100 3.934586 12 H 3.453571 3.642148 4.344559 3.916702 4.961841 13 H 2.701397 2.366058 3.663741 3.384923 4.220683 14 C 2.857348 3.043948 3.926139 2.481043 3.378887 15 H 3.922803 3.998692 5.000268 3.472808 4.278136 16 H 3.442168 3.613664 4.319219 2.209191 2.452521 6 7 8 9 10 6 H 0.000000 7 C 2.112869 0.000000 8 C 2.665166 2.849543 0.000000 9 H 3.629653 3.911614 1.096039 0.000000 10 H 2.322390 3.064539 1.103770 1.760088 0.000000 11 C 3.348530 2.471484 1.538292 2.188651 2.182837 12 H 4.152605 3.368412 2.196027 2.520934 2.568795 13 H 4.066840 2.916934 2.175454 2.536913 3.099529 14 C 2.921331 1.338731 2.516613 3.471418 2.813542 15 H 3.861874 2.113328 3.484356 4.349892 3.728562 16 H 2.717658 1.081849 3.928912 4.992266 4.072923 11 12 13 14 15 11 C 0.000000 12 H 1.094995 0.000000 13 H 1.122089 1.768613 0.000000 14 C 1.503562 2.182019 2.095457 0.000000 15 H 2.207800 2.492284 2.625221 1.080386 0.000000 16 H 3.460823 4.282841 3.811657 2.114811 2.465430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776539 1.112877 0.380127 2 1 0 0.595262 1.015138 1.463373 3 1 0 1.420566 1.992001 0.254398 4 6 0 1.446833 -0.155952 -0.172318 5 1 0 2.457162 -0.305804 0.223785 6 1 0 1.577574 -0.036870 -1.274146 7 6 0 0.556244 -1.348163 0.030311 8 6 0 -0.571794 1.240600 -0.351435 9 1 0 -1.056935 2.208914 -0.183183 10 1 0 -0.403499 1.163746 -1.439589 11 6 0 -1.457377 0.080977 0.135761 12 1 0 -2.458018 0.116874 -0.307458 13 1 0 -1.609223 0.184612 1.242688 14 6 0 -0.776902 -1.248224 -0.039950 15 1 0 -1.409963 -2.122498 0.006029 16 1 0 1.045815 -2.308803 0.119128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7216717 4.6643847 2.6274337 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2241801386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.898236 -0.002180 0.004700 0.439483 Ang= -52.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.926783375576E-03 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000478670 -0.001707356 0.002732876 2 1 -0.000750647 -0.000521536 -0.003305845 3 1 -0.002152557 0.000117095 0.002118070 4 6 0.000406550 0.000112514 0.000043795 5 1 0.000401967 0.000198145 -0.004665354 6 1 -0.000898440 -0.002130681 -0.001391252 7 6 -0.000624593 -0.006643682 0.009198180 8 6 0.001746734 0.000911247 -0.002266194 9 1 -0.001445167 0.002123983 -0.001940058 10 1 -0.000343325 0.001202143 0.002879998 11 6 0.000640666 0.000566471 -0.000979266 12 1 0.000573986 -0.000327462 0.004373905 13 1 -0.000693234 0.001942792 0.003932342 14 6 0.000780985 0.006626959 -0.014504715 15 1 0.002610488 0.001091447 0.003799463 16 1 0.000225257 -0.003562080 -0.000025944 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504715 RMS 0.003386197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006348451 RMS 0.001725995 Search for a local minimum. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.07D-02 DEPred=-1.16D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 5.0454D+00 2.1165D+00 Trust test= 9.29D-01 RLast= 7.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00329 0.00461 0.00619 0.01809 Eigenvalues --- 0.02069 0.03032 0.03733 0.04008 0.04728 Eigenvalues --- 0.04966 0.05702 0.06211 0.06454 0.07011 Eigenvalues --- 0.07372 0.07565 0.07936 0.08591 0.09196 Eigenvalues --- 0.09484 0.09973 0.11772 0.12742 0.15282 Eigenvalues --- 0.19639 0.26322 0.28984 0.30824 0.31811 Eigenvalues --- 0.33177 0.34528 0.36575 0.37065 0.37197 Eigenvalues --- 0.37232 0.37255 0.37540 0.38160 0.39639 Eigenvalues --- 0.40340 0.76549 RFO step: Lambda=-4.72889701D-03 EMin= 1.45917025D-03 Quartic linear search produced a step of 0.67321. Iteration 1 RMS(Cart)= 0.07175864 RMS(Int)= 0.00435921 Iteration 2 RMS(Cart)= 0.00456716 RMS(Int)= 0.00213976 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00213971 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00213971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 0.00222 -0.00052 0.00382 0.00330 2.08701 R2 2.07306 0.00181 -0.00087 0.00165 0.00078 2.07383 R3 2.90577 0.00283 -0.00148 0.00850 0.00797 2.91373 R4 2.90889 0.00291 0.00682 0.00965 0.01715 2.92604 R5 2.07019 0.00315 0.00437 0.00789 0.01226 2.08245 R6 2.10880 0.00001 -0.00829 -0.00579 -0.01408 2.09472 R7 2.83810 0.00240 0.01496 -0.01132 0.00430 2.84240 R8 2.52984 0.00635 -0.03600 0.01931 -0.01718 2.51265 R9 2.04440 0.00280 0.00243 0.00112 0.00355 2.04795 R10 2.07121 0.00245 -0.00141 0.00257 0.00116 2.07238 R11 2.08582 0.00181 0.00082 0.00053 0.00135 2.08717 R12 2.90695 0.00147 -0.00371 0.00294 -0.00151 2.90545 R13 2.06924 0.00327 -0.00170 0.00431 0.00261 2.07185 R14 2.12044 -0.00237 0.00473 -0.00125 0.00347 2.12391 R15 2.84132 0.00265 0.00266 0.01035 0.01186 2.85318 R16 2.04163 0.00342 -0.00027 0.00432 0.00405 2.04568 A1 1.85474 0.00020 0.00058 -0.00241 -0.00204 1.85270 A2 1.92994 -0.00093 -0.01179 0.00281 -0.01055 1.91939 A3 1.90735 0.00012 -0.00226 0.00752 0.00648 1.91384 A4 1.94355 0.00003 0.00677 -0.00736 0.00154 1.94509 A5 1.97498 -0.00068 -0.00482 -0.02331 -0.02901 1.94597 A6 1.85413 0.00121 0.01078 0.02294 0.03277 1.88690 A7 1.96600 -0.00064 0.00039 -0.01266 -0.01241 1.95359 A8 1.89415 -0.00006 0.00189 0.01104 0.01395 1.90811 A9 1.92631 0.00047 -0.01243 0.00921 -0.00927 1.91704 A10 1.83750 0.00025 0.00279 0.00794 0.01094 1.84843 A11 1.97091 0.00051 -0.02357 -0.01990 -0.04344 1.92747 A12 1.86231 -0.00057 0.03598 0.00674 0.04533 1.90763 A13 2.12254 -0.00122 0.05519 -0.00586 0.04006 2.16261 A14 2.03489 -0.00107 -0.01641 0.01479 -0.00452 2.03037 A15 2.11910 0.00247 -0.00712 -0.02603 -0.03638 2.08272 A16 1.96933 -0.00012 -0.01382 -0.01130 -0.02509 1.94423 A17 1.90625 -0.00045 0.00472 0.00203 0.00690 1.91314 A18 1.86628 0.00157 0.02038 0.01858 0.03876 1.90503 A19 1.85495 0.00023 0.00021 -0.00207 -0.00201 1.85293 A20 1.94180 -0.00035 -0.00172 -0.00299 -0.00281 1.93899 A21 1.92572 -0.00097 -0.01034 -0.00466 -0.01700 1.90872 A22 1.95323 -0.00017 -0.00070 -0.01671 -0.01628 1.93695 A23 1.89728 -0.00003 0.00287 0.01036 0.01597 1.91325 A24 1.94858 -0.00082 0.00063 0.00390 -0.00393 1.94466 A25 1.84690 -0.00026 0.00419 0.00773 0.01116 1.85806 A26 1.97714 0.00056 -0.01174 -0.01583 -0.02504 1.95210 A27 1.83193 0.00081 0.00621 0.01430 0.02272 1.85466 A28 2.10662 0.00175 0.01379 0.02495 0.03234 2.13896 A29 2.03221 -0.00237 -0.00355 -0.01351 -0.01386 2.01836 A30 4.13883 -0.00062 0.01024 0.01144 0.01848 4.15732 A31 3.37987 -0.00300 -0.13535 -0.05273 -0.18694 3.19293 D1 -1.15243 0.00145 0.09586 0.07593 0.17179 -0.98063 D2 3.10329 0.00156 0.09103 0.06654 0.15684 -3.02305 D3 1.06824 0.00201 0.05349 0.04682 0.09880 1.16705 D4 0.90551 0.00112 0.09336 0.07007 0.16350 1.06902 D5 -1.12196 0.00123 0.08853 0.06069 0.14856 -0.97340 D6 3.12618 0.00168 0.05099 0.04097 0.09051 -3.06649 D7 3.06306 0.00110 0.09844 0.05202 0.15040 -3.06973 D8 1.03559 0.00120 0.09361 0.04264 0.13545 1.17104 D9 -0.99945 0.00166 0.05607 0.02292 0.07741 -0.92205 D10 1.25108 0.00018 0.01350 -0.05801 -0.04475 1.20633 D11 -2.97324 0.00011 0.00835 -0.06623 -0.05812 -3.03136 D12 -0.88941 -0.00040 0.00997 -0.06004 -0.05179 -0.94120 D13 -0.81180 0.00027 0.01736 -0.04545 -0.02857 -0.84037 D14 1.24707 0.00020 0.01221 -0.05367 -0.04194 1.20513 D15 -2.95228 -0.00031 0.01383 -0.04749 -0.03561 -2.98789 D16 -2.94957 -0.00017 0.00446 -0.03774 -0.03470 -2.98427 D17 -0.89070 -0.00025 -0.00069 -0.04596 -0.04807 -0.93877 D18 1.19313 -0.00075 0.00093 -0.03977 -0.04174 1.15139 D19 0.59916 -0.00253 -0.10832 -0.03178 -0.14100 0.45816 D20 -2.66446 -0.00071 0.03750 -0.18977 -0.15141 -2.81587 D21 2.81711 -0.00260 -0.13833 -0.05690 -0.19597 2.62115 D22 -0.44651 -0.00079 0.00749 -0.21489 -0.20637 -0.65289 D23 -1.45559 -0.00238 -0.12476 -0.05377 -0.17962 -1.63521 D24 1.56397 -0.00056 0.02106 -0.21175 -0.19003 1.37394 D25 -0.36027 0.00226 0.13796 0.04500 0.18774 -0.17253 D26 2.90922 0.00062 -0.01378 0.20767 0.19602 3.10524 D27 3.10234 0.00186 0.05484 0.09520 0.15165 -3.02920 D28 1.06878 0.00230 0.04836 0.08901 0.13771 1.20650 D29 -0.94388 0.00180 0.03879 0.06325 0.10243 -0.84145 D30 0.94477 0.00117 0.05942 0.09864 0.15856 1.10334 D31 -1.08878 0.00161 0.05294 0.09245 0.14463 -0.94415 D32 -3.10144 0.00111 0.04337 0.06669 0.10934 -2.99210 D33 -1.10964 0.00171 0.06692 0.10602 0.17333 -0.93631 D34 3.14000 0.00216 0.06044 0.09983 0.15939 -2.98380 D35 1.12733 0.00165 0.05086 0.07407 0.12411 1.25144 D36 0.53211 -0.00204 -0.11269 -0.05938 -0.16972 0.36239 D37 -2.84776 0.00095 0.02266 -0.00665 0.01721 -2.83054 D38 2.75624 -0.00251 -0.12303 -0.09207 -0.21456 2.54168 D39 -0.62362 0.00048 0.01232 -0.03934 -0.02762 -0.65125 D40 -1.52030 -0.00207 -0.12002 -0.08210 -0.20044 -1.72074 D41 1.38302 0.00093 0.01533 -0.02937 -0.01350 1.36952 Item Value Threshold Converged? Maximum Force 0.006348 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.279539 0.001800 NO RMS Displacement 0.071843 0.001200 NO Predicted change in Energy=-4.932226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.064665 2.262992 -0.021360 2 1 0 -2.748576 2.748686 -0.961508 3 1 0 -4.149096 2.115909 -0.103326 4 6 0 -2.325331 0.921169 0.152686 5 1 0 -2.480199 0.251168 -0.708412 6 1 0 -2.737709 0.386427 1.031731 7 6 0 -0.857575 1.171049 0.366379 8 6 0 -2.704394 3.170483 1.180382 9 1 0 -3.321635 4.076796 1.196512 10 1 0 -2.916210 2.637352 2.124198 11 6 0 -1.208636 3.520673 1.117385 12 1 0 -0.895466 4.067804 2.014386 13 1 0 -1.017194 4.203076 0.245095 14 6 0 -0.363712 2.291030 0.885688 15 1 0 0.687328 2.393101 1.123941 16 1 0 -0.196328 0.330530 0.191026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104396 0.000000 3 H 1.097425 1.760210 0.000000 4 C 1.541881 2.181830 2.195236 0.000000 5 H 2.204785 2.524614 2.574607 1.101987 0.000000 6 H 2.176556 3.090855 2.504291 1.108478 1.764285 7 C 2.492775 2.797875 3.456514 1.504132 2.152734 8 C 1.548392 2.183474 2.201635 2.501851 3.484280 9 H 2.199802 2.597947 2.493863 3.469896 4.355707 10 H 2.183026 3.092262 2.598803 2.679791 3.729298 11 C 2.514626 2.699848 3.479914 2.989159 3.954753 12 H 3.479516 3.745669 4.345193 3.925780 4.948911 13 H 2.833206 2.562972 3.779745 3.534215 4.320548 14 C 2.849327 3.051091 3.916369 2.502351 3.343906 15 H 3.925059 4.034969 4.997401 3.490850 4.240121 16 H 3.465094 3.699970 4.347251 2.209747 2.455882 6 7 8 9 10 6 H 0.000000 7 C 2.143182 0.000000 8 C 2.788221 2.840964 0.000000 9 H 3.739913 3.899241 1.096654 0.000000 10 H 2.508388 3.078628 1.104484 1.759822 0.000000 11 C 3.488395 2.491584 1.537495 2.186389 2.170193 12 H 4.232258 3.332950 2.184712 2.560330 2.478237 13 H 4.259786 3.038647 2.188070 2.496314 3.096576 14 C 3.047081 1.329639 2.517751 3.469132 2.858162 15 H 3.970658 2.110459 3.480127 4.348779 3.747754 16 H 2.677410 1.083729 3.915935 4.981270 4.056641 11 12 13 14 15 11 C 0.000000 12 H 1.096375 0.000000 13 H 1.123927 1.778624 0.000000 14 C 1.509836 2.171094 2.119745 0.000000 15 H 2.205933 2.470376 2.637001 1.082529 0.000000 16 H 3.472740 4.216711 3.958958 2.086655 2.430098 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742592 1.146196 0.362582 2 1 0 0.601407 1.072942 1.455463 3 1 0 1.325753 2.059818 0.190656 4 6 0 1.483674 -0.101865 -0.157552 5 1 0 2.447562 -0.251695 0.355133 6 1 0 1.728214 0.036975 -1.229767 7 6 0 0.610649 -1.316535 -0.000016 8 6 0 -0.636901 1.213457 -0.337414 9 1 0 -1.145391 2.162508 -0.129109 10 1 0 -0.499390 1.172176 -1.432526 11 6 0 -1.490687 0.017351 0.114551 12 1 0 -2.430674 -0.028776 -0.447886 13 1 0 -1.772173 0.141608 1.195541 14 6 0 -0.718163 -1.276774 0.024826 15 1 0 -1.314831 -2.179996 0.031597 16 1 0 1.112542 -2.276541 -0.030968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7467106 4.5506369 2.5835888 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7537995709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 0.000799 0.003636 -0.020898 Ang= 2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.376006560441E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002691352 0.000572010 0.006124229 2 1 -0.000129012 0.000059405 -0.000944834 3 1 -0.001850504 -0.000832189 0.001455294 4 6 0.002642593 0.006116179 -0.003913688 5 1 -0.001479894 0.000824078 -0.002144746 6 1 0.000804030 -0.001198242 0.000510355 7 6 -0.003059930 -0.013555163 0.006621424 8 6 0.000832846 -0.003458202 -0.005338499 9 1 -0.001146410 0.002361952 -0.001490499 10 1 -0.000982141 -0.000290204 0.001077095 11 6 0.002373882 -0.002331746 -0.009443775 12 1 0.001019971 0.000587244 0.003165552 13 1 -0.001666480 -0.001176997 0.005392067 14 6 -0.002150106 0.014972870 0.002654701 15 1 0.002639126 0.001819599 -0.000046838 16 1 -0.000539322 -0.004470595 -0.003677838 ------------------------------------------------------------------- Cartesian Forces: Max 0.014972870 RMS 0.004173348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013629456 RMS 0.002238459 Search for a local minimum. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -4.69D-03 DEPred=-4.93D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-01 DXNew= 5.0454D+00 2.6832D+00 Trust test= 9.50D-01 RLast= 8.94D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00306 0.00426 0.00878 0.01540 Eigenvalues --- 0.01842 0.03024 0.03715 0.04092 0.04860 Eigenvalues --- 0.04882 0.05617 0.05995 0.06729 0.07099 Eigenvalues --- 0.07497 0.07715 0.08278 0.08722 0.09050 Eigenvalues --- 0.09285 0.10121 0.11984 0.12608 0.15591 Eigenvalues --- 0.19304 0.27152 0.29027 0.30829 0.31849 Eigenvalues --- 0.33254 0.34607 0.36647 0.36942 0.37202 Eigenvalues --- 0.37232 0.37273 0.37506 0.38085 0.39393 Eigenvalues --- 0.40984 0.76274 RFO step: Lambda=-4.88403288D-03 EMin= 1.28838424D-03 Quartic linear search produced a step of 0.22510. Iteration 1 RMS(Cart)= 0.05621831 RMS(Int)= 0.00462979 Iteration 2 RMS(Cart)= 0.00462759 RMS(Int)= 0.00279676 Iteration 3 RMS(Cart)= 0.00002262 RMS(Int)= 0.00279668 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00279668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08701 0.00079 0.00074 0.00460 0.00534 2.09235 R2 2.07383 0.00183 0.00018 0.00833 0.00851 2.08234 R3 2.91373 -0.00209 0.00179 -0.01016 -0.00907 2.90466 R4 2.92604 -0.00550 0.00386 -0.02730 -0.02304 2.90300 R5 2.08245 0.00138 0.00276 0.01096 0.01372 2.09617 R6 2.09472 0.00068 -0.00317 0.00446 0.00129 2.09601 R7 2.84240 -0.00137 0.00097 -0.00854 -0.00707 2.83532 R8 2.51265 0.01363 -0.00387 0.01153 0.00832 2.52098 R9 2.04795 0.00373 0.00080 0.01088 0.01167 2.05963 R10 2.07238 0.00258 0.00026 0.01096 0.01122 2.08360 R11 2.08717 0.00125 0.00030 0.00669 0.00699 2.09416 R12 2.90545 -0.00020 -0.00034 -0.00518 -0.00651 2.89894 R13 2.07185 0.00317 0.00059 0.00995 0.01054 2.08239 R14 2.12391 -0.00518 0.00078 -0.00159 -0.00081 2.12311 R15 2.85318 -0.00284 0.00267 -0.01839 -0.01549 2.83768 R16 2.04568 0.00272 0.00091 -0.00051 0.00040 2.04608 A1 1.85270 0.00064 -0.00046 0.00225 0.00110 1.85380 A2 1.91939 -0.00096 -0.00238 -0.01377 -0.01559 1.90379 A3 1.91384 -0.00018 0.00146 0.00255 0.00555 1.91939 A4 1.94509 -0.00041 0.00035 -0.00240 -0.00042 1.94468 A5 1.94597 -0.00099 -0.00653 -0.01753 -0.02338 1.92259 A6 1.88690 0.00182 0.00738 0.02790 0.03162 1.91852 A7 1.95359 -0.00210 -0.00279 -0.03688 -0.03786 1.91573 A8 1.90811 -0.00010 0.00314 0.00801 0.00969 1.91780 A9 1.91704 0.00277 -0.00209 0.04563 0.04198 1.95902 A10 1.84843 0.00066 0.00246 0.00063 0.00303 1.85146 A11 1.92747 0.00066 -0.00978 0.00058 -0.00895 1.91851 A12 1.90763 -0.00204 0.01020 -0.01994 -0.00947 1.89816 A13 2.16261 -0.00441 0.00902 -0.00794 -0.01098 2.15163 A14 2.03037 -0.00171 -0.00102 -0.04470 -0.05638 1.97399 A15 2.08272 0.00645 -0.00819 0.08525 0.06423 2.14694 A16 1.94423 -0.00066 -0.00565 -0.01959 -0.02440 1.91984 A17 1.91314 -0.00063 0.00155 0.00660 0.00878 1.92192 A18 1.90503 0.00128 0.00872 0.00571 0.01195 1.91699 A19 1.85293 0.00043 -0.00045 0.00058 -0.00027 1.85266 A20 1.93899 -0.00020 -0.00063 0.00857 0.00909 1.94808 A21 1.90872 -0.00027 -0.00383 -0.00181 -0.00534 1.90338 A22 1.93695 0.00001 -0.00366 -0.00119 -0.00359 1.93336 A23 1.91325 -0.00095 0.00360 -0.00472 -0.00204 1.91121 A24 1.94466 0.00067 -0.00088 0.01636 0.01377 1.95843 A25 1.85806 -0.00016 0.00251 -0.00802 -0.00551 1.85255 A26 1.95210 -0.00087 -0.00564 -0.01959 -0.02470 1.92740 A27 1.85466 0.00130 0.00512 0.01690 0.02227 1.87693 A28 2.13896 -0.00037 0.00728 0.00569 0.01229 2.15124 A29 2.01836 -0.00115 -0.00312 -0.00221 -0.00499 2.01337 A30 4.15732 -0.00152 0.00416 0.00347 0.00729 4.16461 A31 3.19293 0.00029 -0.04208 0.06349 0.02033 3.21326 D1 -0.98063 -0.00025 0.03867 0.10898 0.14713 -0.83350 D2 -3.02305 0.00026 0.03531 0.12524 0.15990 -2.86315 D3 1.16705 0.00113 0.02224 0.11682 0.13847 1.30552 D4 1.06902 -0.00031 0.03680 0.10160 0.13852 1.20753 D5 -0.97340 0.00019 0.03344 0.11786 0.15128 -0.82212 D6 -3.06649 0.00107 0.02037 0.10944 0.12986 -2.93663 D7 -3.06973 -0.00057 0.03385 0.09705 0.13047 -2.93925 D8 1.17104 -0.00007 0.03049 0.11331 0.14324 1.31428 D9 -0.92205 0.00080 0.01742 0.10489 0.12181 -0.80023 D10 1.20633 -0.00023 -0.01007 -0.05584 -0.06600 1.14033 D11 -3.03136 -0.00050 -0.01308 -0.06279 -0.07557 -3.10693 D12 -0.94120 -0.00043 -0.01166 -0.05754 -0.06929 -1.01049 D13 -0.84037 -0.00031 -0.00643 -0.04960 -0.05676 -0.89713 D14 1.20513 -0.00058 -0.00944 -0.05656 -0.06633 1.13881 D15 -2.98789 -0.00050 -0.00802 -0.05130 -0.06005 -3.04794 D16 -2.98427 -0.00040 -0.00781 -0.05428 -0.06227 -3.04654 D17 -0.93877 -0.00067 -0.01082 -0.06124 -0.07184 -1.01061 D18 1.15139 -0.00060 -0.00940 -0.05598 -0.06556 1.08583 D19 0.45816 -0.00259 -0.03174 -0.15731 -0.18852 0.26964 D20 -2.81587 0.00080 -0.03408 0.13585 0.09600 -2.71987 D21 2.62115 -0.00288 -0.04411 -0.17213 -0.21406 2.40709 D22 -0.65289 0.00051 -0.04646 0.12103 0.07046 -0.58243 D23 -1.63521 -0.00290 -0.04043 -0.18273 -0.22090 -1.85611 D24 1.37394 0.00049 -0.04278 0.11043 0.06361 1.43755 D25 -0.17253 0.00130 0.04226 0.12729 0.17140 -0.00113 D26 3.10524 -0.00157 0.04413 -0.16464 -0.13172 2.97352 D27 -3.02920 0.00039 0.03414 0.02231 0.05659 -2.97261 D28 1.20650 0.00116 0.03100 0.03577 0.06671 1.27320 D29 -0.84145 -0.00025 0.02306 0.00801 0.03182 -0.80963 D30 1.10334 0.00047 0.03569 0.03739 0.07311 1.17645 D31 -0.94415 0.00125 0.03256 0.05085 0.08322 -0.86093 D32 -2.99210 -0.00017 0.02461 0.02309 0.04833 -2.94377 D33 -0.93631 0.00023 0.03902 0.03273 0.07137 -0.86494 D34 -2.98380 0.00100 0.03588 0.04619 0.08148 -2.90232 D35 1.25144 -0.00041 0.02794 0.01843 0.04659 1.29803 D36 0.36239 -0.00022 -0.03821 -0.04232 -0.08264 0.27975 D37 -2.83054 -0.00051 0.00387 -0.10581 -0.10297 -2.93351 D38 2.54168 -0.00037 -0.04830 -0.04626 -0.09564 2.44604 D39 -0.65125 -0.00065 -0.00622 -0.10975 -0.11598 -0.76722 D40 -1.72074 -0.00025 -0.04512 -0.05608 -0.10232 -1.82306 D41 1.36952 -0.00053 -0.00304 -0.11957 -0.12265 1.24687 Item Value Threshold Converged? Maximum Force 0.013629 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.205550 0.001800 NO RMS Displacement 0.056467 0.001200 NO Predicted change in Energy=-3.447463D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068251 2.249521 0.010444 2 1 0 -2.800765 2.717025 -0.956942 3 1 0 -4.157904 2.087795 -0.016823 4 6 0 -2.307099 0.921911 0.154383 5 1 0 -2.406508 0.329556 -0.778173 6 1 0 -2.765367 0.309547 0.957649 7 6 0 -0.856369 1.130850 0.475151 8 6 0 -2.701656 3.191215 1.167478 9 1 0 -3.318203 4.104108 1.120491 10 1 0 -2.935446 2.711005 2.138463 11 6 0 -1.203597 3.517856 1.118095 12 1 0 -0.888863 4.048020 2.031424 13 1 0 -1.000532 4.219142 0.264154 14 6 0 -0.362058 2.292215 0.907076 15 1 0 0.700804 2.426921 1.063621 16 1 0 -0.227586 0.291556 0.178311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107224 0.000000 3 H 1.101927 1.766800 0.000000 4 C 1.537081 2.168221 2.194100 0.000000 5 H 2.178551 2.426397 2.595852 1.109246 0.000000 6 H 2.180008 3.076176 2.459862 1.109159 1.772641 7 C 2.521864 2.889207 3.472451 1.500389 2.148447 8 C 1.536199 2.178954 2.177329 2.516302 3.473004 9 H 2.175815 2.550974 2.462539 3.475927 4.322424 10 H 2.181529 3.098340 2.555005 2.744494 3.802347 11 C 2.512468 2.738257 3.472901 2.980837 3.899754 12 H 3.474002 3.789096 4.327173 3.912446 4.901433 13 H 2.866921 2.643533 3.819763 3.548366 4.265219 14 C 2.851184 3.098761 3.912011 2.495489 3.297252 15 H 3.917452 4.053125 4.988929 3.484143 4.176904 16 H 3.454154 3.713885 4.325731 2.173084 2.379917 6 7 8 9 10 6 H 0.000000 7 C 2.133452 0.000000 8 C 2.889999 2.851229 0.000000 9 H 3.838077 3.913739 1.102593 0.000000 10 H 2.681464 3.096136 1.108184 1.767345 0.000000 11 C 3.571850 2.496346 1.534051 2.194369 2.165978 12 H 4.318615 3.306496 2.183286 2.595119 2.446951 13 H 4.345171 3.098846 2.183221 2.473489 3.087298 14 C 3.115995 1.334043 2.519867 3.473801 2.883405 15 H 4.063107 2.109711 3.488792 4.355297 3.802408 16 H 2.654811 1.089907 3.937956 4.997516 4.126552 11 12 13 14 15 11 C 0.000000 12 H 1.101953 0.000000 13 H 1.123500 1.779044 0.000000 14 C 1.501637 2.150472 2.129330 0.000000 15 H 2.195416 2.468126 2.597258 1.082741 0.000000 16 H 3.499258 4.240558 4.003841 2.133499 2.491077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654194 1.205677 0.333989 2 1 0 0.550016 1.176452 1.435913 3 1 0 1.160730 2.155370 0.097881 4 6 0 1.485679 -0.003128 -0.124314 5 1 0 2.396447 -0.091310 0.502706 6 1 0 1.841741 0.155832 -1.162671 7 6 0 0.703772 -1.282641 -0.072973 8 6 0 -0.732756 1.167292 -0.325409 9 1 0 -1.294624 2.082439 -0.075365 10 1 0 -0.630157 1.160390 -1.428811 11 6 0 -1.484050 -0.095377 0.115655 12 1 0 -2.404429 -0.229043 -0.475394 13 1 0 -1.812585 0.017584 1.184093 14 6 0 -0.625333 -1.324529 0.033783 15 1 0 -1.151275 -2.265323 0.136831 16 1 0 1.335104 -2.166152 0.020433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7275134 4.5604448 2.5679458 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6425782536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.001348 0.001351 -0.037018 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462407209508E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000889148 0.000205133 0.001163529 2 1 -0.000476356 0.000747373 0.000157763 3 1 -0.000504042 -0.001774620 0.000081095 4 6 -0.003607677 -0.001519756 0.001570271 5 1 -0.000183605 0.000287949 0.000707051 6 1 -0.000542048 -0.000507946 0.000179356 7 6 -0.001179010 -0.001226525 -0.013707682 8 6 -0.000610650 -0.000858471 0.000083785 9 1 0.001292874 0.001504244 0.000094814 10 1 -0.000881341 -0.000201208 -0.000635424 11 6 0.001925662 0.002901150 -0.004887211 12 1 -0.000227956 0.001024554 0.001865933 13 1 -0.000923943 -0.002586013 0.004718234 14 6 0.000509747 0.001715023 -0.000885974 15 1 0.002757899 0.000776996 0.002617731 16 1 0.001761299 -0.000487884 0.006876731 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707682 RMS 0.002748288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005367377 RMS 0.001439344 Search for a local minimum. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -8.64D-04 DEPred=-3.45D-03 R= 2.51D-01 Trust test= 2.51D-01 RLast= 7.30D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00403 0.00460 0.01167 0.01700 Eigenvalues --- 0.02259 0.03216 0.03661 0.04014 0.04796 Eigenvalues --- 0.04837 0.05524 0.05728 0.06856 0.07276 Eigenvalues --- 0.07654 0.07944 0.08486 0.08951 0.09195 Eigenvalues --- 0.09353 0.10517 0.12035 0.12581 0.15817 Eigenvalues --- 0.19240 0.26336 0.29068 0.30788 0.32076 Eigenvalues --- 0.33231 0.34033 0.36343 0.36813 0.37186 Eigenvalues --- 0.37231 0.37249 0.37449 0.37829 0.38941 Eigenvalues --- 0.40233 0.69905 RFO step: Lambda=-1.41553914D-03 EMin= 1.31163728D-03 Quartic linear search produced a step of -0.39285. Iteration 1 RMS(Cart)= 0.02523612 RMS(Int)= 0.00142613 Iteration 2 RMS(Cart)= 0.00129447 RMS(Int)= 0.00041270 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00041270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09235 0.00006 -0.00210 0.00027 -0.00183 2.09052 R2 2.08234 0.00076 -0.00334 0.00449 0.00115 2.08349 R3 2.90466 0.00030 0.00356 -0.00681 -0.00305 2.90162 R4 2.90300 0.00057 0.00905 -0.01264 -0.00380 2.89919 R5 2.09617 -0.00073 -0.00539 0.00368 -0.00171 2.09447 R6 2.09601 0.00063 -0.00051 -0.00058 -0.00109 2.09492 R7 2.83532 0.00317 0.00278 0.00207 0.00517 2.84049 R8 2.52098 0.00478 -0.00327 0.01335 0.01024 2.53121 R9 2.05963 -0.00048 -0.00459 0.00292 -0.00167 2.05796 R10 2.08360 0.00052 -0.00441 0.00423 -0.00018 2.08342 R11 2.09416 -0.00028 -0.00275 0.00085 -0.00190 2.09226 R12 2.89894 0.00101 0.00256 0.00314 0.00543 2.90436 R13 2.08239 0.00197 -0.00414 0.00664 0.00250 2.08489 R14 2.12311 -0.00537 0.00032 -0.01394 -0.01362 2.10949 R15 2.83768 0.00049 0.00609 -0.00924 -0.00332 2.83436 R16 2.04608 0.00318 -0.00016 0.00552 0.00536 2.05145 A1 1.85380 0.00017 -0.00043 0.00321 0.00296 1.85676 A2 1.90379 0.00040 0.00613 0.00054 0.00645 1.91024 A3 1.91939 -0.00048 -0.00218 -0.00447 -0.00677 1.91262 A4 1.94468 -0.00113 0.00016 -0.01176 -0.01188 1.93280 A5 1.92259 0.00058 0.00919 -0.00431 0.00446 1.92705 A6 1.91852 0.00044 -0.01242 0.01620 0.00466 1.92318 A7 1.91573 0.00058 0.01487 -0.01567 -0.00137 1.91437 A8 1.91780 -0.00016 -0.00381 0.00407 0.00020 1.91799 A9 1.95902 -0.00102 -0.01649 0.01216 -0.00310 1.95592 A10 1.85146 -0.00030 -0.00119 0.00188 0.00086 1.85232 A11 1.91851 0.00021 0.00352 0.00036 0.00318 1.92170 A12 1.89816 0.00074 0.00372 -0.00326 0.00047 1.89863 A13 2.15163 0.00019 0.00431 -0.00192 0.00435 2.15598 A14 1.97399 0.00361 0.02215 0.00899 0.03107 2.00506 A15 2.14694 -0.00312 -0.02523 0.00046 -0.02487 2.12208 A16 1.91984 0.00081 0.00958 -0.00649 0.00290 1.92273 A17 1.92192 -0.00161 -0.00345 -0.00470 -0.00837 1.91355 A18 1.91699 0.00192 -0.00470 0.01353 0.00951 1.92650 A19 1.85266 0.00043 0.00011 0.00152 0.00175 1.85441 A20 1.94808 -0.00180 -0.00357 -0.01041 -0.01416 1.93392 A21 1.90338 0.00014 0.00210 0.00607 0.00798 1.91136 A22 1.93336 -0.00086 0.00141 -0.01339 -0.01228 1.92108 A23 1.91121 0.00063 0.00080 0.00441 0.00547 1.91669 A24 1.95843 -0.00066 -0.00541 0.01192 0.00670 1.96513 A25 1.85255 -0.00025 0.00216 -0.00058 0.00160 1.85415 A26 1.92740 0.00080 0.00970 -0.01656 -0.00696 1.92044 A27 1.87693 0.00040 -0.00875 0.01458 0.00576 1.88268 A28 2.15124 -0.00032 -0.00483 -0.00310 -0.00707 2.14418 A29 2.01337 -0.00077 0.00196 -0.01513 -0.01359 1.99977 A30 4.16461 -0.00109 -0.00287 -0.01822 -0.02066 4.14395 A31 3.21326 -0.00131 -0.00799 -0.04691 -0.05461 3.15865 D1 -0.83350 -0.00014 -0.05780 0.04815 -0.00966 -0.84316 D2 -2.86315 -0.00002 -0.06282 0.05262 -0.01002 -2.87317 D3 1.30552 -0.00017 -0.05440 0.04578 -0.00868 1.29684 D4 1.20753 -0.00035 -0.05442 0.04551 -0.00909 1.19845 D5 -0.82212 -0.00023 -0.05943 0.04998 -0.00945 -0.83157 D6 -2.93663 -0.00037 -0.05101 0.04313 -0.00811 -2.94474 D7 -2.93925 -0.00007 -0.05126 0.04331 -0.00827 -2.94753 D8 1.31428 0.00005 -0.05627 0.04778 -0.00864 1.30564 D9 -0.80023 -0.00010 -0.04785 0.04094 -0.00730 -0.80753 D10 1.14033 -0.00064 0.02593 -0.06107 -0.03515 1.10518 D11 -3.10693 -0.00059 0.02969 -0.06584 -0.03626 3.14000 D12 -1.01049 -0.00020 0.02722 -0.05273 -0.02567 -1.03616 D13 -0.89713 -0.00090 0.02230 -0.05978 -0.03735 -0.93447 D14 1.13881 -0.00085 0.02606 -0.06456 -0.03846 1.10034 D15 -3.04794 -0.00046 0.02359 -0.05144 -0.02787 -3.07581 D16 -3.04654 -0.00016 0.02446 -0.05301 -0.02853 -3.07507 D17 -1.01061 -0.00011 0.02822 -0.05778 -0.02964 -1.04025 D18 1.08583 0.00027 0.02576 -0.04466 -0.01904 1.06678 D19 0.26964 0.00172 0.07406 -0.03374 0.04023 0.30987 D20 -2.71987 -0.00284 -0.03771 -0.08744 -0.12436 -2.84423 D21 2.40709 0.00190 0.08409 -0.04518 0.03862 2.44570 D22 -0.58243 -0.00266 -0.02768 -0.09888 -0.12597 -0.70840 D23 -1.85611 0.00208 0.08678 -0.04457 0.04168 -1.81444 D24 1.43755 -0.00248 -0.02499 -0.09827 -0.12291 1.31464 D25 -0.00113 -0.00186 -0.06733 0.02298 -0.04428 -0.04540 D26 2.97352 0.00375 0.05175 0.08262 0.13599 3.10951 D27 -2.97261 0.00069 -0.02223 0.05335 0.03112 -2.94149 D28 1.27320 0.00112 -0.02621 0.05926 0.03311 1.30631 D29 -0.80963 0.00061 -0.01250 0.03046 0.01780 -0.79184 D30 1.17645 -0.00045 -0.02872 0.05922 0.03047 1.20692 D31 -0.86093 -0.00003 -0.03269 0.06513 0.03247 -0.82846 D32 -2.94377 -0.00054 -0.01899 0.03633 0.01716 -2.92661 D33 -0.86494 -0.00001 -0.02804 0.05972 0.03179 -0.83315 D34 -2.90232 0.00042 -0.03201 0.06563 0.03379 -2.86853 D35 1.29803 -0.00009 -0.01830 0.03683 0.01847 1.31650 D36 0.27975 0.00006 0.03246 -0.02194 0.01109 0.29084 D37 -2.93351 0.00136 0.04045 0.02497 0.06570 -2.86781 D38 2.44604 -0.00094 0.03757 -0.04305 -0.00519 2.44085 D39 -0.76722 0.00036 0.04556 0.00386 0.04942 -0.71780 D40 -1.82306 -0.00059 0.04020 -0.04426 -0.00374 -1.82680 D41 1.24687 0.00072 0.04818 0.00266 0.05087 1.29773 Item Value Threshold Converged? Maximum Force 0.005367 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.108752 0.001800 NO RMS Displacement 0.025095 0.001200 NO Predicted change in Energy=-1.415608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079012 2.246197 0.012289 2 1 0 -2.836344 2.721672 -0.956647 3 1 0 -4.166842 2.066807 0.006900 4 6 0 -2.310314 0.923075 0.139240 5 1 0 -2.433621 0.329170 -0.788391 6 1 0 -2.743839 0.311844 0.956191 7 6 0 -0.850445 1.143010 0.421722 8 6 0 -2.698333 3.191851 1.158826 9 1 0 -3.300006 4.114210 1.106392 10 1 0 -2.942371 2.717488 2.129016 11 6 0 -1.196799 3.515978 1.109142 12 1 0 -0.887684 4.021864 2.039594 13 1 0 -0.992055 4.234978 0.280149 14 6 0 -0.351605 2.298042 0.881299 15 1 0 0.702569 2.432016 1.103220 16 1 0 -0.212699 0.280044 0.235860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106255 0.000000 3 H 1.102535 1.768472 0.000000 4 C 1.535470 2.170858 2.184567 0.000000 5 H 2.175457 2.431987 2.579908 1.108344 0.000000 6 H 2.178306 3.078113 2.450712 1.108584 1.772033 7 C 2.520152 2.887190 3.467559 1.503125 2.152476 8 C 1.534185 2.171484 2.179260 2.517431 3.472271 9 H 2.176091 2.531852 2.480352 3.478249 4.320573 10 H 2.172859 3.087486 2.534974 2.752930 3.804490 11 C 2.521538 2.754363 3.483703 2.983919 3.909745 12 H 3.473453 3.803319 4.325156 3.903552 4.901368 13 H 2.895236 2.687222 3.854206 3.567404 4.298283 14 C 2.862973 3.119524 3.920978 2.505539 3.316491 15 H 3.940180 4.104979 5.004643 3.504800 4.223250 16 H 3.483030 3.777185 4.345134 2.196091 2.446222 6 7 8 9 10 6 H 0.000000 7 C 2.135752 0.000000 8 C 2.887486 2.855829 0.000000 9 H 3.845760 3.911157 1.102500 0.000000 10 H 2.683664 3.125697 1.107177 1.767624 0.000000 11 C 3.561349 2.494691 1.536923 2.186634 2.173648 12 H 4.287578 3.302529 2.177872 2.588183 2.435392 13 H 4.349341 3.098446 2.184393 2.454364 3.086230 14 C 3.110205 1.339459 2.526469 3.470187 2.905993 15 H 4.049009 2.130218 3.485194 4.341704 3.797280 16 H 2.631836 1.089025 3.938129 4.999012 4.120228 11 12 13 14 15 11 C 0.000000 12 H 1.103274 0.000000 13 H 1.116294 1.775375 0.000000 14 C 1.499878 2.144898 2.126800 0.000000 15 H 2.186918 2.435840 2.607656 1.085579 0.000000 16 H 3.493185 4.208358 4.031236 2.123252 2.494195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754923 1.153974 0.324819 2 1 0 0.653724 1.151430 1.426432 3 1 0 1.342765 2.050837 0.068572 4 6 0 1.483728 -0.120603 -0.124583 5 1 0 2.393627 -0.267159 0.491071 6 1 0 1.834371 -0.005932 -1.169981 7 6 0 0.601777 -1.334874 -0.040353 8 6 0 -0.635792 1.223724 -0.319209 9 1 0 -1.131788 2.171091 -0.050901 10 1 0 -0.535459 1.227980 -1.421823 11 6 0 -1.487307 0.019875 0.114151 12 1 0 -2.400698 -0.039161 -0.501839 13 1 0 -1.829722 0.158121 1.167598 14 6 0 -0.733850 -1.274971 0.041281 15 1 0 -1.357442 -2.162864 0.076795 16 1 0 1.129757 -2.287092 -0.062556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7176641 4.5526053 2.5565424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5499361440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999179 0.000376 -0.000096 0.040510 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.600548317308E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338033 0.000451002 0.000307890 2 1 -0.000306160 0.000289811 -0.000673181 3 1 -0.000675701 -0.000739650 0.000087799 4 6 0.001751691 0.000083909 -0.001506713 5 1 0.000145958 -0.000093121 0.000377036 6 1 -0.000032708 -0.000618229 0.000465391 7 6 0.001738414 0.001075187 0.000792516 8 6 0.000270002 -0.000208493 0.000285479 9 1 0.000397024 0.001297060 0.000059944 10 1 -0.000073634 0.000131260 0.000160625 11 6 -0.000246102 0.002120203 -0.002928562 12 1 0.000046891 0.001270161 0.001592261 13 1 -0.000900176 -0.000795234 0.002202907 14 6 -0.003429602 -0.003338111 -0.001256214 15 1 0.001269449 -0.001065682 -0.000557549 16 1 -0.000293380 0.000139928 0.000590373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003429602 RMS 0.001178298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922384 RMS 0.000734137 Search for a local minimum. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -1.38D-03 DEPred=-1.42D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D+00 9.7093D-01 Trust test= 9.76D-01 RLast= 3.24D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00399 0.00459 0.01197 0.01696 Eigenvalues --- 0.02256 0.03327 0.03623 0.04038 0.04764 Eigenvalues --- 0.04827 0.05531 0.05701 0.06841 0.06987 Eigenvalues --- 0.07897 0.08057 0.08548 0.08946 0.09058 Eigenvalues --- 0.09453 0.10613 0.12083 0.12539 0.15901 Eigenvalues --- 0.19317 0.26484 0.29136 0.30891 0.32628 Eigenvalues --- 0.33315 0.33739 0.36222 0.36812 0.37180 Eigenvalues --- 0.37202 0.37233 0.37494 0.37872 0.38498 Eigenvalues --- 0.40127 0.71246 RFO step: Lambda=-3.75876140D-04 EMin= 1.31010872D-03 Quartic linear search produced a step of 0.02495. Iteration 1 RMS(Cart)= 0.01992105 RMS(Int)= 0.00022377 Iteration 2 RMS(Cart)= 0.00025146 RMS(Int)= 0.00007114 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09052 0.00065 -0.00005 0.00296 0.00291 2.09343 R2 2.08349 0.00079 0.00003 0.00352 0.00355 2.08704 R3 2.90162 0.00133 -0.00008 0.00601 0.00588 2.90750 R4 2.89919 0.00130 -0.00009 0.00635 0.00624 2.90543 R5 2.09447 -0.00028 -0.00004 -0.00107 -0.00111 2.09336 R6 2.09492 0.00070 -0.00003 0.00435 0.00432 2.09924 R7 2.84049 -0.00118 0.00013 -0.00541 -0.00523 2.83527 R8 2.53121 -0.00292 0.00026 -0.00396 -0.00362 2.52759 R9 2.05796 -0.00038 -0.00004 -0.00023 -0.00027 2.05769 R10 2.08342 0.00087 0.00000 0.00373 0.00373 2.08715 R11 2.09226 0.00010 -0.00005 0.00109 0.00104 2.09330 R12 2.90436 -0.00065 0.00014 -0.00086 -0.00080 2.90356 R13 2.08489 0.00194 0.00006 0.00589 0.00596 2.09084 R14 2.10949 -0.00231 -0.00034 -0.00723 -0.00757 2.10192 R15 2.83436 0.00248 -0.00008 0.00682 0.00677 2.84113 R16 2.05145 0.00099 0.00013 0.00666 0.00679 2.05824 A1 1.85676 -0.00003 0.00007 -0.00209 -0.00203 1.85473 A2 1.91024 0.00002 0.00016 0.00066 0.00070 1.91094 A3 1.91262 0.00004 -0.00017 -0.00065 -0.00082 1.91180 A4 1.93280 -0.00031 -0.00030 -0.01006 -0.01026 1.92254 A5 1.92705 0.00024 0.00011 -0.00154 -0.00141 1.92564 A6 1.92318 0.00004 0.00012 0.01314 0.01322 1.93640 A7 1.91437 0.00035 -0.00003 0.00368 0.00366 1.91803 A8 1.91799 0.00000 0.00000 -0.00056 -0.00055 1.91744 A9 1.95592 0.00014 -0.00008 -0.00225 -0.00249 1.95344 A10 1.85232 -0.00012 0.00002 -0.00158 -0.00155 1.85077 A11 1.92170 -0.00012 0.00008 0.00993 0.01002 1.93172 A12 1.89863 -0.00028 0.00001 -0.00929 -0.00922 1.88941 A13 2.15598 -0.00031 0.00011 -0.00899 -0.00896 2.14702 A14 2.00506 0.00016 0.00078 0.00702 0.00766 2.01272 A15 2.12208 0.00014 -0.00062 0.00190 0.00114 2.12322 A16 1.92273 0.00078 0.00007 0.00294 0.00304 1.92577 A17 1.91355 0.00000 -0.00021 0.00049 0.00038 1.91394 A18 1.92650 -0.00030 0.00024 0.00976 0.00981 1.93631 A19 1.85441 0.00000 0.00004 0.00070 0.00069 1.85510 A20 1.93392 -0.00049 -0.00035 -0.01410 -0.01432 1.91960 A21 1.91136 0.00002 0.00020 -0.00011 0.00001 1.91138 A22 1.92108 -0.00003 -0.00031 -0.00515 -0.00532 1.91576 A23 1.91669 -0.00011 0.00014 -0.00282 -0.00266 1.91403 A24 1.96513 -0.00112 0.00017 -0.00912 -0.00917 1.95596 A25 1.85415 -0.00033 0.00004 0.00120 0.00116 1.85530 A26 1.92044 0.00079 -0.00017 0.00980 0.00959 1.93003 A27 1.88268 0.00086 0.00014 0.00690 0.00714 1.88983 A28 2.14418 0.00161 -0.00018 0.02386 0.02369 2.16787 A29 1.99977 0.00061 -0.00034 0.01081 0.01047 2.01024 A30 4.14395 0.00222 -0.00052 0.03467 0.03416 4.17811 A31 3.15865 0.00023 -0.00136 -0.01198 -0.01340 3.14525 D1 -0.84316 0.00009 -0.00024 -0.00115 -0.00140 -0.84456 D2 -2.87317 0.00003 -0.00025 -0.00106 -0.00133 -2.87450 D3 1.29684 0.00029 -0.00022 0.01261 0.01234 1.30918 D4 1.19845 -0.00012 -0.00023 -0.00923 -0.00944 1.18900 D5 -0.83157 -0.00018 -0.00024 -0.00913 -0.00938 -0.84094 D6 -2.94474 0.00008 -0.00020 0.00453 0.00430 -2.94044 D7 -2.94753 0.00000 -0.00021 -0.00901 -0.00922 -2.95675 D8 1.30564 -0.00006 -0.00022 -0.00891 -0.00916 1.29648 D9 -0.80753 0.00020 -0.00018 0.00476 0.00451 -0.80302 D10 1.10518 -0.00044 -0.00088 -0.03942 -0.04033 1.06485 D11 3.14000 0.00001 -0.00090 -0.03657 -0.03749 3.10251 D12 -1.03616 -0.00015 -0.00064 -0.03020 -0.03092 -1.06708 D13 -0.93447 -0.00057 -0.00093 -0.03558 -0.03654 -0.97101 D14 1.10034 -0.00012 -0.00096 -0.03274 -0.03370 1.06664 D15 -3.07581 -0.00028 -0.00070 -0.02636 -0.02713 -3.10294 D16 -3.07507 -0.00037 -0.00071 -0.03075 -0.03158 -3.10664 D17 -1.04025 0.00009 -0.00074 -0.02790 -0.02874 -1.06899 D18 1.06678 -0.00008 -0.00048 -0.02153 -0.02217 1.04461 D19 0.30987 -0.00034 0.00100 0.00439 0.00545 0.31532 D20 -2.84423 -0.00042 -0.00310 -0.00149 -0.00459 -2.84882 D21 2.44570 0.00013 0.00096 0.01463 0.01561 2.46132 D22 -0.70840 0.00004 -0.00314 0.00875 0.00557 -0.70283 D23 -1.81444 -0.00024 0.00104 0.01294 0.01399 -1.80045 D24 1.31464 -0.00032 -0.00307 0.00706 0.00395 1.31859 D25 -0.04540 0.00023 -0.00110 0.00252 0.00144 -0.04396 D26 3.10951 0.00031 0.00339 0.00875 0.01207 3.12158 D27 -2.94149 0.00008 0.00078 0.03591 0.03662 -2.90487 D28 1.30631 0.00056 0.00083 0.03913 0.03987 1.34618 D29 -0.79184 0.00028 0.00044 0.03835 0.03866 -0.75318 D30 1.20692 -0.00037 0.00076 0.03509 0.03587 1.24279 D31 -0.82846 0.00011 0.00081 0.03831 0.03912 -0.78934 D32 -2.92661 -0.00017 0.00043 0.03753 0.03791 -2.88870 D33 -0.83315 -0.00010 0.00079 0.04263 0.04338 -0.78977 D34 -2.86853 0.00038 0.00084 0.04585 0.04663 -2.82190 D35 1.31650 0.00010 0.00046 0.04506 0.04543 1.36193 D36 0.29084 0.00004 0.00028 -0.02398 -0.02378 0.26706 D37 -2.86781 -0.00019 0.00164 -0.01200 -0.01038 -2.87819 D38 2.44085 -0.00021 -0.00013 -0.02988 -0.03015 2.41070 D39 -0.71780 -0.00044 0.00123 -0.01790 -0.01675 -0.73455 D40 -1.82680 0.00030 -0.00009 -0.01940 -0.01952 -1.84632 D41 1.29773 0.00007 0.00127 -0.00742 -0.00612 1.29162 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.063241 0.001800 NO RMS Displacement 0.019918 0.001200 NO Predicted change in Energy=-1.945132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077769 2.240264 0.014264 2 1 0 -2.852129 2.712390 -0.962157 3 1 0 -4.165337 2.048223 0.021094 4 6 0 -2.304763 0.915426 0.134667 5 1 0 -2.442385 0.313746 -0.785207 6 1 0 -2.724304 0.307752 0.964579 7 6 0 -0.846657 1.140410 0.407412 8 6 0 -2.698233 3.203379 1.151028 9 1 0 -3.284633 4.136282 1.075620 10 1 0 -2.960332 2.749678 2.126998 11 6 0 -1.195784 3.523631 1.120858 12 1 0 -0.897674 4.009493 2.069143 13 1 0 -0.986051 4.259536 0.313615 14 6 0 -0.361907 2.298029 0.869967 15 1 0 0.699338 2.406691 1.089624 16 1 0 -0.200780 0.283316 0.223299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107798 0.000000 3 H 1.104414 1.769863 0.000000 4 C 1.538581 2.175250 2.181253 0.000000 5 H 2.180445 2.439815 2.574314 1.107757 0.000000 6 H 2.182346 3.083980 2.448669 1.110872 1.772361 7 C 2.518353 2.892880 3.462224 1.500360 2.156864 8 C 1.537488 2.174926 2.182551 2.534273 3.487756 9 H 2.182694 2.523304 2.499531 3.495633 4.334033 10 H 2.176451 3.091274 2.525650 2.786330 3.831837 11 C 2.532479 2.782183 3.493502 3.000857 3.935792 12 H 3.479298 3.832904 4.326512 3.910927 4.918536 13 H 2.922730 2.739251 3.883726 3.599179 4.347134 14 C 2.848064 3.119227 3.905005 2.495385 3.317434 15 H 3.930730 4.112928 4.993528 3.487182 4.214954 16 H 3.485744 3.786207 4.344364 2.198673 2.458212 6 7 8 9 10 6 H 0.000000 7 C 2.128218 0.000000 8 C 2.901740 2.870041 0.000000 9 H 3.870909 3.919882 1.104473 0.000000 10 H 2.714761 3.164544 1.107727 1.770096 0.000000 11 C 3.564081 2.512098 1.536497 2.177310 2.173696 12 H 4.273116 3.315960 2.175952 2.588579 2.417652 13 H 4.365990 3.123647 2.179058 2.424731 3.076657 14 C 3.090480 1.337543 2.521323 3.458872 2.921631 15 H 4.017773 2.111630 3.490268 4.343237 3.819289 16 H 2.630260 1.088883 3.952812 5.008188 4.161988 11 12 13 14 15 11 C 0.000000 12 H 1.106426 0.000000 13 H 1.112288 1.775447 0.000000 14 C 1.503462 2.157355 2.132274 0.000000 15 H 2.200004 2.465539 2.622167 1.089173 0.000000 16 H 3.506464 4.216302 4.054027 2.122077 2.463626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.619556 1.229922 0.319578 2 1 0 0.532418 1.228831 1.423943 3 1 0 1.104679 2.184321 0.048453 4 6 0 1.493538 0.045237 -0.127529 5 1 0 2.423395 0.014716 0.473771 6 1 0 1.814037 0.189245 -1.181369 7 6 0 0.758916 -1.259612 -0.033831 8 6 0 -0.782023 1.146232 -0.306874 9 1 0 -1.388765 2.019455 -0.008199 10 1 0 -0.699938 1.187861 -1.410770 11 6 0 -1.491650 -0.152401 0.106412 12 1 0 -2.379669 -0.313522 -0.533619 13 1 0 -1.870572 -0.056810 1.147789 14 6 0 -0.573729 -1.341584 0.045906 15 1 0 -1.069011 -2.311198 0.074944 16 1 0 1.385775 -2.149659 -0.056920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7283560 4.5195112 2.5442267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4138962706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998312 -0.000317 -0.000697 -0.058078 Ang= -6.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.605074159137E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117367 0.000411159 0.000464967 2 1 -0.000033663 -0.000192661 0.000374614 3 1 0.000053394 -0.000012921 0.000271511 4 6 -0.000418003 0.001214857 0.000175426 5 1 0.000357793 0.000429573 0.000284849 6 1 -0.000404257 -0.000097780 -0.000329775 7 6 -0.000798287 0.001013424 0.000171466 8 6 -0.000929279 -0.000984006 -0.000425028 9 1 -0.000306372 -0.000109472 -0.000190367 10 1 -0.000029588 -0.000021099 -0.000498750 11 6 0.000448932 -0.002930679 -0.002717292 12 1 0.000604610 -0.000231514 0.000006057 13 1 0.000123681 -0.000205732 0.000946468 14 6 0.001637018 -0.000023944 0.001668134 15 1 0.000054568 0.001547137 -0.000364681 16 1 -0.000477915 0.000193659 0.000162401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002930679 RMS 0.000828416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002400148 RMS 0.000632178 Search for a local minimum. Step number 29 out of a maximum of 98 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 27 28 29 DE= -4.53D-05 DEPred=-1.95D-04 R= 2.33D-01 Trust test= 2.33D-01 RLast= 1.77D-01 DXMaxT set to 3.00D+00 ITU= 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00333 0.00425 0.01290 0.01582 Eigenvalues --- 0.02135 0.03235 0.03577 0.04108 0.04800 Eigenvalues --- 0.05024 0.05532 0.05702 0.06999 0.07402 Eigenvalues --- 0.08079 0.08507 0.08747 0.09033 0.09261 Eigenvalues --- 0.10028 0.10708 0.12118 0.12841 0.17211 Eigenvalues --- 0.19437 0.28769 0.29242 0.30860 0.32228 Eigenvalues --- 0.33325 0.34113 0.36044 0.36869 0.37123 Eigenvalues --- 0.37223 0.37250 0.37607 0.37856 0.38482 Eigenvalues --- 0.40930 0.70893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 RFO step: Lambda=-8.53003055D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57054 0.42946 Iteration 1 RMS(Cart)= 0.04033879 RMS(Int)= 0.00122383 Iteration 2 RMS(Cart)= 0.00143754 RMS(Int)= 0.00019197 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00019197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09343 -0.00042 -0.00125 0.00023 -0.00102 2.09242 R2 2.08704 -0.00005 -0.00152 0.00303 0.00151 2.08855 R3 2.90750 -0.00145 -0.00252 0.00272 0.00013 2.90763 R4 2.90543 -0.00213 -0.00268 -0.00013 -0.00266 2.90277 R5 2.09336 -0.00051 0.00048 0.00225 0.00273 2.09609 R6 2.09924 -0.00004 -0.00186 -0.00295 -0.00480 2.09444 R7 2.83527 0.00045 0.00224 -0.01115 -0.00897 2.82630 R8 2.52759 -0.00042 0.00156 -0.00004 0.00147 2.52906 R9 2.05769 -0.00046 0.00011 -0.00650 -0.00638 2.05131 R10 2.08715 0.00008 -0.00160 0.00194 0.00033 2.08749 R11 2.09330 -0.00042 -0.00045 -0.00172 -0.00217 2.09113 R12 2.90356 0.00096 0.00035 0.00103 0.00138 2.90494 R13 2.09084 0.00007 -0.00256 0.00759 0.00503 2.09587 R14 2.10192 -0.00080 0.00325 -0.01332 -0.01007 2.09185 R15 2.84113 -0.00240 -0.00291 0.00032 -0.00258 2.83856 R16 2.05824 0.00013 -0.00292 0.00111 -0.00181 2.05643 A1 1.85473 -0.00003 0.00087 0.00166 0.00246 1.85719 A2 1.91094 0.00008 -0.00030 0.00830 0.00814 1.91907 A3 1.91180 0.00021 0.00035 -0.00033 0.00036 1.91216 A4 1.92254 0.00037 0.00440 -0.01154 -0.00690 1.91564 A5 1.92564 0.00016 0.00061 -0.00007 0.00051 1.92615 A6 1.93640 -0.00075 -0.00568 0.00208 -0.00419 1.93222 A7 1.91803 -0.00009 -0.00157 0.00015 -0.00105 1.91698 A8 1.91744 -0.00034 0.00024 0.00177 0.00175 1.91920 A9 1.95344 0.00058 0.00107 0.00814 0.00856 1.96199 A10 1.85077 0.00006 0.00067 -0.00045 0.00023 1.85100 A11 1.93172 -0.00045 -0.00430 -0.02189 -0.02612 1.90560 A12 1.88941 0.00022 0.00396 0.01209 0.01629 1.90570 A13 2.14702 0.00063 0.00385 0.01319 0.01644 2.16345 A14 2.01272 -0.00055 -0.00329 0.01264 0.00943 2.02215 A15 2.12322 -0.00008 -0.00049 -0.02655 -0.02692 2.09630 A16 1.92577 -0.00037 -0.00130 0.00492 0.00361 1.92938 A17 1.91394 0.00016 -0.00016 -0.00163 -0.00189 1.91204 A18 1.93631 -0.00029 -0.00421 -0.00237 -0.00643 1.92988 A19 1.85510 -0.00001 -0.00029 0.00260 0.00234 1.85744 A20 1.91960 0.00048 0.00615 -0.00858 -0.00241 1.91719 A21 1.91138 0.00005 -0.00001 0.00530 0.00520 1.91658 A22 1.91576 0.00016 0.00229 -0.00399 -0.00169 1.91407 A23 1.91403 -0.00042 0.00114 0.00066 0.00173 1.91576 A24 1.95596 0.00157 0.00394 0.00059 0.00425 1.96021 A25 1.85530 0.00000 -0.00050 -0.00564 -0.00606 1.84924 A26 1.93003 -0.00132 -0.00412 -0.01217 -0.01611 1.91392 A27 1.88983 -0.00008 -0.00307 0.02063 0.01752 1.90735 A28 2.16787 -0.00197 -0.01018 -0.01074 -0.02130 2.14657 A29 2.01024 -0.00041 -0.00449 0.00635 0.00205 2.01229 A30 4.17811 -0.00238 -0.01467 -0.00439 -0.01925 4.15886 A31 3.14525 0.00033 0.00576 0.03719 0.04297 3.18822 D1 -0.84456 -0.00005 0.00060 0.07440 0.07495 -0.76961 D2 -2.87450 0.00013 0.00057 0.07383 0.07426 -2.80024 D3 1.30918 -0.00030 -0.00530 0.05208 0.04664 1.35582 D4 1.18900 0.00017 0.00406 0.07460 0.07867 1.26768 D5 -0.84094 0.00035 0.00403 0.07403 0.07799 -0.76295 D6 -2.94044 -0.00007 -0.00184 0.05228 0.05036 -2.89008 D7 -2.95675 0.00011 0.00396 0.06800 0.07183 -2.88492 D8 1.29648 0.00029 0.00393 0.06743 0.07115 1.36763 D9 -0.80302 -0.00013 -0.00194 0.04568 0.04352 -0.75949 D10 1.06485 0.00012 0.01732 -0.02393 -0.00657 1.05828 D11 3.10251 -0.00001 0.01610 -0.01885 -0.00272 3.09979 D12 -1.06708 -0.00003 0.01328 -0.01482 -0.00162 -1.06869 D13 -0.97101 -0.00005 0.01569 -0.02571 -0.01007 -0.98109 D14 1.06664 -0.00018 0.01447 -0.02063 -0.00623 1.06041 D15 -3.10294 -0.00020 0.01165 -0.01660 -0.00512 -3.10807 D16 -3.10664 -0.00012 0.01356 -0.01244 0.00113 -3.10551 D17 -1.06899 -0.00025 0.01234 -0.00735 0.00498 -1.06401 D18 1.04461 -0.00027 0.00952 -0.00332 0.00609 1.05070 D19 0.31532 -0.00008 -0.00234 -0.07236 -0.07501 0.24031 D20 -2.84882 0.00002 0.00197 -0.10874 -0.10710 -2.95592 D21 2.46132 -0.00011 -0.00671 -0.08223 -0.08912 2.37220 D22 -0.70283 -0.00002 -0.00239 -0.11862 -0.12120 -0.82403 D23 -1.80045 -0.00016 -0.00601 -0.08780 -0.09402 -1.89447 D24 1.31859 -0.00006 -0.00169 -0.12418 -0.12610 1.19249 D25 -0.04396 0.00031 -0.00062 0.05494 0.05425 0.01029 D26 3.12158 0.00022 -0.00518 0.09303 0.08714 -3.07447 D27 -2.90487 -0.00020 -0.01573 -0.00304 -0.01861 -2.92349 D28 1.34618 -0.00004 -0.01712 0.00570 -0.01131 1.33487 D29 -0.75318 -0.00068 -0.01660 -0.02112 -0.03753 -0.79071 D30 1.24279 0.00014 -0.01541 -0.00181 -0.01723 1.22556 D31 -0.78934 0.00029 -0.01680 0.00693 -0.00992 -0.79926 D32 -2.88870 -0.00034 -0.01628 -0.01989 -0.03614 -2.92484 D33 -0.78977 -0.00015 -0.01863 -0.00310 -0.02171 -0.81148 D34 -2.82190 0.00001 -0.02003 0.00565 -0.01440 -2.83630 D35 1.36193 -0.00063 -0.01951 -0.02118 -0.04062 1.32131 D36 0.26706 -0.00005 0.01021 -0.00490 0.00537 0.27243 D37 -2.87819 -0.00038 0.00446 -0.04209 -0.03761 -2.91580 D38 2.41070 0.00031 0.01295 -0.01844 -0.00541 2.40529 D39 -0.73455 -0.00002 0.00719 -0.05563 -0.04838 -0.78294 D40 -1.84632 -0.00046 0.00838 -0.01997 -0.01162 -1.85794 D41 1.29162 -0.00079 0.00263 -0.05716 -0.05460 1.23702 Item Value Threshold Converged? Maximum Force 0.002400 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.240194 0.001800 NO RMS Displacement 0.040304 0.001200 NO Predicted change in Energy=-2.140441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085057 2.245180 0.018230 2 1 0 -2.879091 2.729801 -0.955804 3 1 0 -4.171093 2.041603 0.042212 4 6 0 -2.305532 0.922676 0.121996 5 1 0 -2.389958 0.360315 -0.830342 6 1 0 -2.758232 0.276708 0.900574 7 6 0 -0.859829 1.136306 0.440066 8 6 0 -2.694389 3.196888 1.158922 9 1 0 -3.282185 4.130514 1.103341 10 1 0 -2.940250 2.729823 2.131507 11 6 0 -1.192882 3.521294 1.101474 12 1 0 -0.881702 4.016698 2.043714 13 1 0 -0.998721 4.253466 0.294263 14 6 0 -0.353248 2.296893 0.873095 15 1 0 0.714014 2.426984 1.041149 16 1 0 -0.221244 0.263097 0.350404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107259 0.000000 3 H 1.105211 1.771700 0.000000 4 C 1.538650 2.180900 2.176851 0.000000 5 H 2.180815 2.422696 2.600100 1.109200 0.000000 6 H 2.181795 3.078703 2.418225 1.108330 1.771633 7 C 2.521743 2.926619 3.455766 1.495615 2.134805 8 C 1.536082 2.173558 2.182287 2.529519 3.477930 9 H 2.184218 2.522808 2.505933 3.493868 4.330081 10 H 2.172967 3.087917 2.520669 2.776108 3.832745 11 C 2.526304 2.775276 3.490166 2.991685 3.893160 12 H 3.477877 3.826588 4.327482 3.910660 4.889189 13 H 2.908987 2.723970 3.875540 3.582121 4.284495 14 C 2.862909 3.148359 3.915543 2.502805 3.286369 15 H 3.938573 4.121883 5.001066 3.496490 4.172318 16 H 3.498631 3.854213 4.342737 2.198060 2.471221 6 7 8 9 10 6 H 0.000000 7 C 2.134223 0.000000 8 C 2.932280 2.851029 0.000000 9 H 3.894542 3.908072 1.104650 0.000000 10 H 2.750654 3.119041 1.106579 1.770870 0.000000 11 C 3.608048 2.497309 1.537226 2.176313 2.177312 12 H 4.337701 3.296790 2.177333 2.580615 2.429274 13 H 4.390682 3.123657 2.176990 2.425682 3.076766 14 C 3.140994 1.338320 2.524407 3.463214 2.909228 15 H 4.086555 2.122294 3.496260 4.344593 3.825472 16 H 2.595992 1.085506 3.921387 4.989307 4.080448 11 12 13 14 15 11 C 0.000000 12 H 1.109087 0.000000 13 H 1.106962 1.769274 0.000000 14 C 1.502099 2.146472 2.140061 0.000000 15 H 2.199410 2.465489 2.612917 1.088216 0.000000 16 H 3.481958 4.170495 4.065792 2.104034 2.456470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716551 1.183350 0.315082 2 1 0 0.619637 1.219093 1.417512 3 1 0 1.284108 2.085325 0.022148 4 6 0 1.492202 -0.077925 -0.103244 5 1 0 2.372946 -0.214421 0.557046 6 1 0 1.894227 0.047737 -1.128417 7 6 0 0.645935 -1.310134 -0.054703 8 6 0 -0.679869 1.199391 -0.324684 9 1 0 -1.220424 2.123483 -0.052459 10 1 0 -0.582166 1.207251 -1.426914 11 6 0 -1.490913 -0.029238 0.117741 12 1 0 -2.396386 -0.126511 -0.515291 13 1 0 -1.857085 0.116619 1.152154 14 6 0 -0.688233 -1.297067 0.049821 15 1 0 -1.263344 -2.216757 0.137184 16 1 0 1.174455 -2.252076 -0.163033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7202185 4.5373740 2.5503296 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4797699995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999129 0.001838 0.002005 0.041645 Ang= 4.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579520596304E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000703769 -0.000367413 0.000973346 2 1 0.000152373 -0.000581645 0.000282757 3 1 0.000138832 0.000479388 -0.000066991 4 6 -0.001015871 0.000663260 -0.002055126 5 1 -0.001025268 0.000055155 0.000098545 6 1 -0.000306895 -0.000291777 0.000605838 7 6 0.004344545 0.001770273 0.005450166 8 6 -0.000111157 -0.000163397 -0.001098768 9 1 -0.000421451 -0.000325038 -0.000173860 10 1 0.000174013 0.000093014 0.000142838 11 6 0.000782338 -0.000982709 0.001823744 12 1 -0.000133502 -0.000018904 -0.000336861 13 1 0.000643879 0.000570022 -0.001139465 14 6 -0.002048135 0.001787046 -0.003403105 15 1 -0.000549038 -0.000280339 0.002147895 16 1 0.000079104 -0.002406937 -0.003250953 ------------------------------------------------------------------- Cartesian Forces: Max 0.005450166 RMS 0.001515995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979239 RMS 0.000763216 Search for a local minimum. Step number 30 out of a maximum of 98 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 27 28 29 30 DE= 2.56D-04 DEPred=-2.14D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 3.66D-01 DXMaxT set to 1.50D+00 ITU= -1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00255 0.00751 0.01123 0.01880 Eigenvalues --- 0.02395 0.03032 0.03830 0.04173 0.04804 Eigenvalues --- 0.04962 0.05603 0.05640 0.06995 0.08004 Eigenvalues --- 0.08037 0.08451 0.08772 0.09264 0.09517 Eigenvalues --- 0.10124 0.10817 0.12073 0.12780 0.17423 Eigenvalues --- 0.19415 0.28679 0.29249 0.31094 0.31634 Eigenvalues --- 0.33252 0.34768 0.36126 0.36846 0.37204 Eigenvalues --- 0.37223 0.37250 0.37609 0.38199 0.38442 Eigenvalues --- 0.40953 0.70148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 RFO step: Lambda=-1.67291591D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.25709 0.46914 0.27377 Iteration 1 RMS(Cart)= 0.02668563 RMS(Int)= 0.00058261 Iteration 2 RMS(Cart)= 0.00066882 RMS(Int)= 0.00006370 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00006370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09242 -0.00047 -0.00004 -0.00040 -0.00045 2.09197 R2 2.08855 -0.00023 -0.00209 0.00106 -0.00103 2.08752 R3 2.90763 -0.00056 -0.00171 -0.00152 -0.00317 2.90446 R4 2.90277 -0.00126 0.00027 -0.00312 -0.00292 2.89985 R5 2.09609 -0.00003 -0.00172 -0.00072 -0.00244 2.09364 R6 2.09444 0.00072 0.00238 0.00101 0.00340 2.09784 R7 2.82630 0.00298 0.00809 0.00230 0.01045 2.83675 R8 2.52906 0.00006 -0.00010 -0.00209 -0.00218 2.52688 R9 2.05131 0.00225 0.00481 0.00097 0.00578 2.05709 R10 2.08749 -0.00004 -0.00127 0.00125 -0.00001 2.08747 R11 2.09113 0.00005 0.00133 -0.00074 0.00059 2.09172 R12 2.90494 0.00045 -0.00080 0.00019 -0.00065 2.90429 R13 2.09587 -0.00033 -0.00537 0.00256 -0.00280 2.09307 R14 2.09185 0.00132 0.00955 -0.00309 0.00646 2.09831 R15 2.83856 -0.00074 0.00006 -0.00166 -0.00165 2.83691 R16 2.05643 -0.00024 -0.00052 0.00098 0.00047 2.05690 A1 1.85719 0.00004 -0.00127 -0.00003 -0.00129 1.85590 A2 1.91907 -0.00059 -0.00623 -0.00022 -0.00644 1.91263 A3 1.91216 0.00007 -0.00004 0.00124 0.00114 1.91330 A4 1.91564 0.00036 0.00793 -0.00371 0.00414 1.91979 A5 1.92615 -0.00024 0.00000 -0.00165 -0.00165 1.92450 A6 1.93222 0.00033 -0.00051 0.00417 0.00381 1.93603 A7 1.91698 -0.00105 -0.00022 -0.00327 -0.00368 1.91330 A8 1.91920 0.00027 -0.00115 -0.00049 -0.00156 1.91763 A9 1.96199 0.00031 -0.00568 0.00882 0.00343 1.96542 A10 1.85100 0.00000 0.00026 -0.00230 -0.00204 1.84896 A11 1.90560 0.00088 0.01666 -0.00323 0.01337 1.91897 A12 1.90570 -0.00042 -0.00958 -0.00020 -0.00984 1.89586 A13 2.16345 -0.00136 -0.00976 -0.00200 -0.01154 2.15191 A14 2.02215 -0.00156 -0.00910 -0.00602 -0.01515 2.00700 A15 2.09630 0.00297 0.01969 0.00796 0.02760 2.12390 A16 1.92938 -0.00043 -0.00351 -0.00040 -0.00388 1.92550 A17 1.91204 -0.00009 0.00130 -0.00062 0.00069 1.91273 A18 1.92988 0.00057 0.00209 0.00401 0.00604 1.93592 A19 1.85744 0.00008 -0.00193 -0.00017 -0.00211 1.85533 A20 1.91719 0.00031 0.00571 -0.00242 0.00327 1.92046 A21 1.91658 -0.00046 -0.00387 -0.00058 -0.00439 1.91219 A22 1.91407 -0.00046 0.00272 -0.00356 -0.00087 1.91320 A23 1.91576 0.00075 -0.00056 0.00122 0.00077 1.91653 A24 1.96021 -0.00001 -0.00065 0.00683 0.00623 1.96644 A25 1.84924 -0.00001 0.00419 -0.00390 0.00026 1.84950 A26 1.91392 0.00037 0.00934 -0.00394 0.00540 1.91933 A27 1.90735 -0.00065 -0.01497 0.00273 -0.01223 1.89512 A28 2.14657 0.00085 0.00934 -0.00207 0.00734 2.15392 A29 2.01229 -0.00077 -0.00439 -0.00081 -0.00524 2.00705 A30 4.15886 0.00008 0.00495 -0.00288 0.00210 4.16096 A31 3.18822 -0.00113 -0.02826 -0.00924 -0.03747 3.15075 D1 -0.76961 -0.00026 -0.05530 0.02448 -0.03081 -0.80042 D2 -2.80024 0.00020 -0.05481 0.02947 -0.02531 -2.82555 D3 1.35582 0.00033 -0.03803 0.02404 -0.01395 1.34186 D4 1.26768 -0.00035 -0.05586 0.02214 -0.03372 1.23396 D5 -0.76295 0.00011 -0.05537 0.02713 -0.02822 -0.79117 D6 -2.89008 0.00024 -0.03859 0.02170 -0.01687 -2.90695 D7 -2.88492 -0.00018 -0.05084 0.02034 -0.03046 -2.91537 D8 1.36763 0.00028 -0.05035 0.02533 -0.02495 1.34268 D9 -0.75949 0.00041 -0.03357 0.01990 -0.01360 -0.77309 D10 1.05828 0.00035 0.01592 -0.02619 -0.01028 1.04800 D11 3.09979 0.00014 0.01229 -0.02701 -0.01472 3.08507 D12 -1.06869 -0.00013 0.00967 -0.02556 -0.01586 -1.08456 D13 -0.98109 0.00041 0.01749 -0.02593 -0.00843 -0.98952 D14 1.06041 0.00019 0.01385 -0.02674 -0.01286 1.04755 D15 -3.10807 -0.00008 0.01123 -0.02530 -0.01401 -3.12208 D16 -3.10551 -0.00012 0.00780 -0.02294 -0.01511 -3.12062 D17 -1.06401 -0.00033 0.00417 -0.02375 -0.01955 -1.08355 D18 1.05070 -0.00060 0.00155 -0.02231 -0.02069 1.03001 D19 0.24031 0.00014 0.05423 -0.01146 0.04284 0.28315 D20 -2.95592 0.00124 0.08082 -0.01252 0.06833 -2.88759 D21 2.37220 -0.00037 0.06193 -0.01199 0.05004 2.42224 D22 -0.82403 0.00073 0.08852 -0.01305 0.07554 -0.74849 D23 -1.89447 -0.00012 0.06602 -0.01662 0.04947 -1.84500 D24 1.19249 0.00098 0.09260 -0.01769 0.07496 1.26745 D25 0.01029 -0.00061 -0.04070 0.00116 -0.03941 -0.02912 D26 -3.07447 -0.00161 -0.06804 0.00270 -0.06520 -3.13967 D27 -2.92349 0.00016 0.00380 0.01077 0.01459 -2.90890 D28 1.33487 0.00001 -0.00251 0.01682 0.01432 1.34920 D29 -0.79071 0.00030 0.01730 0.00785 0.02517 -0.76554 D30 1.22556 0.00012 0.00298 0.01024 0.01323 1.23879 D31 -0.79926 -0.00004 -0.00334 0.01629 0.01297 -0.78629 D32 -2.92484 0.00026 0.01647 0.00732 0.02382 -2.90103 D33 -0.81148 0.00012 0.00425 0.01220 0.01645 -0.79502 D34 -2.83630 -0.00004 -0.00207 0.01825 0.01619 -2.82011 D35 1.32131 0.00026 0.01774 0.00929 0.02704 1.34834 D36 0.27243 0.00013 0.00252 0.00077 0.00330 0.27573 D37 -2.91580 0.00126 0.03078 0.01001 0.04077 -2.87503 D38 2.40529 -0.00020 0.01227 -0.00193 0.01037 2.41566 D39 -0.78294 0.00093 0.04053 0.00732 0.04784 -0.73509 D40 -1.85794 -0.00037 0.01398 -0.00728 0.00678 -1.85117 D41 1.23702 0.00076 0.04223 0.00196 0.04425 1.28127 Item Value Threshold Converged? Maximum Force 0.002979 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.166923 0.001800 NO RMS Displacement 0.026691 0.001200 NO Predicted change in Energy=-3.809296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086002 2.240512 0.020436 2 1 0 -2.881916 2.714587 -0.958902 3 1 0 -4.171550 2.037636 0.047215 4 6 0 -2.302251 0.922787 0.128271 5 1 0 -2.417463 0.343551 -0.809105 6 1 0 -2.734915 0.291080 0.932094 7 6 0 -0.845908 1.139743 0.420555 8 6 0 -2.697210 3.203488 1.150178 9 1 0 -3.281450 4.138025 1.075774 10 1 0 -2.955446 2.752591 2.127527 11 6 0 -1.193404 3.518065 1.109898 12 1 0 -0.890830 4.009530 2.055252 13 1 0 -0.983966 4.251997 0.303409 14 6 0 -0.352861 2.296552 0.875213 15 1 0 0.706269 2.417903 1.094917 16 1 0 -0.210497 0.270197 0.262072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107024 0.000000 3 H 1.104667 1.770223 0.000000 4 C 1.536975 2.174512 2.178012 0.000000 5 H 2.175671 2.420737 2.584575 1.107909 0.000000 6 H 2.180519 3.077476 2.428453 1.110127 1.770679 7 C 2.527807 2.920336 3.464894 1.501145 2.148435 8 C 1.534536 2.172869 2.179316 2.530194 3.477972 9 H 2.180022 2.515096 2.502368 3.492041 4.324035 10 H 2.172349 3.087538 2.513517 2.787807 3.836236 11 C 2.530019 2.788652 3.491464 2.988077 3.906205 12 H 3.476878 3.837502 4.322465 3.902993 4.896382 13 H 2.923132 2.749413 3.889695 3.584995 4.309125 14 C 2.864235 3.151960 3.915993 2.499055 3.303593 15 H 3.945542 4.145029 5.003539 3.495851 4.205466 16 H 3.494146 3.821295 4.342803 2.195270 2.454283 6 7 8 9 10 6 H 0.000000 7 C 2.133132 0.000000 8 C 2.920804 2.866829 0.000000 9 H 3.888230 3.918019 1.104642 0.000000 10 H 2.745310 3.156768 1.106889 1.769715 0.000000 11 C 3.580685 2.500473 1.536884 2.178405 2.174008 12 H 4.299884 3.303018 2.175286 2.586688 2.418214 13 H 4.376063 3.117516 2.179815 2.426514 3.076095 14 C 3.114376 1.337167 2.528657 3.465239 2.923988 15 H 4.048659 2.120781 3.493403 4.342936 3.819222 16 H 2.611906 1.088565 3.946728 5.005293 4.144508 11 12 13 14 15 11 C 0.000000 12 H 1.107602 0.000000 13 H 1.110380 1.770994 0.000000 14 C 1.501227 2.148533 2.132843 0.000000 15 H 2.195299 2.450764 2.616730 1.088463 0.000000 16 H 3.497651 4.202494 4.056438 2.121868 2.479261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693139 1.199271 0.310903 2 1 0 0.611371 1.227104 1.414551 3 1 0 1.236092 2.115104 0.016385 4 6 0 1.489750 -0.044062 -0.115511 5 1 0 2.395170 -0.140395 0.515676 6 1 0 1.855504 0.080711 -1.156202 7 6 0 0.676928 -1.303895 -0.040821 8 6 0 -0.710233 1.190528 -0.309799 9 1 0 -1.266030 2.098324 -0.014452 10 1 0 -0.628239 1.221629 -1.413209 11 6 0 -1.489498 -0.064833 0.113081 12 1 0 -2.389727 -0.175441 -0.522637 13 1 0 -1.862184 0.055824 1.152066 14 6 0 -0.657443 -1.312534 0.045172 15 1 0 -1.220584 -2.243348 0.079948 16 1 0 1.252767 -2.226358 -0.090277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7053776 4.5440864 2.5429445 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4283272441 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000921 -0.001563 -0.011500 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617390443119E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023977 0.000049062 0.000087430 2 1 0.000076391 -0.000019909 0.000023676 3 1 -0.000125043 0.000088812 -0.000020519 4 6 0.000443106 -0.000087247 -0.000663961 5 1 -0.000069300 -0.000103840 -0.000044781 6 1 -0.000014600 -0.000007106 0.000144853 7 6 -0.000437731 0.000193501 0.001078909 8 6 0.000040581 -0.000231983 -0.000045761 9 1 -0.000111505 0.000014689 -0.000074311 10 1 0.000018158 -0.000074062 0.000083401 11 6 0.000435008 -0.000100856 -0.000237813 12 1 0.000127546 0.000134801 0.000123719 13 1 0.000020258 0.000041915 -0.000047243 14 6 -0.000354501 -0.000335445 0.000240121 15 1 0.000019490 0.000243929 -0.000236153 16 1 -0.000043881 0.000193741 -0.000411568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078909 RMS 0.000255647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387917 RMS 0.000121768 Search for a local minimum. Step number 31 out of a maximum of 98 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 27 28 29 30 31 DE= -3.79D-04 DEPred=-3.81D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.5227D+00 6.6551D-01 Trust test= 9.94D-01 RLast= 2.22D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00343 0.00746 0.01482 0.01919 Eigenvalues --- 0.02453 0.03441 0.03913 0.04068 0.04802 Eigenvalues --- 0.04992 0.05570 0.05641 0.07122 0.08068 Eigenvalues --- 0.08374 0.08517 0.08732 0.09302 0.09437 Eigenvalues --- 0.10123 0.10827 0.12100 0.13261 0.17473 Eigenvalues --- 0.19496 0.28088 0.29248 0.31208 0.31846 Eigenvalues --- 0.33381 0.34694 0.36216 0.36802 0.37166 Eigenvalues --- 0.37231 0.37243 0.37649 0.38349 0.38689 Eigenvalues --- 0.41055 0.69938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 RFO step: Lambda=-4.71812515D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76698 0.04479 0.07373 0.11451 Iteration 1 RMS(Cart)= 0.00292093 RMS(Int)= 0.00001629 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09197 -0.00002 -0.00004 0.00034 0.00030 2.09227 R2 2.08752 0.00011 -0.00045 0.00078 0.00033 2.08784 R3 2.90446 0.00002 0.00004 0.00002 0.00007 2.90453 R4 2.89985 0.00000 0.00047 -0.00061 -0.00014 2.89971 R5 2.09364 0.00010 0.00018 0.00014 0.00032 2.09397 R6 2.09784 0.00011 -0.00038 0.00070 0.00032 2.09816 R7 2.83675 -0.00029 -0.00015 -0.00105 -0.00120 2.83556 R8 2.52688 -0.00026 0.00065 -0.00074 -0.00010 2.52678 R9 2.05709 -0.00012 -0.00011 0.00000 -0.00012 2.05697 R10 2.08747 0.00008 -0.00049 0.00086 0.00038 2.08785 R11 2.09172 0.00010 0.00015 0.00040 0.00055 2.09227 R12 2.90429 0.00022 -0.00002 0.00081 0.00079 2.90508 R13 2.09307 0.00020 -0.00098 0.00148 0.00050 2.09357 R14 2.09831 0.00007 0.00126 -0.00142 -0.00016 2.09815 R15 2.83691 -0.00039 0.00009 -0.00097 -0.00089 2.83602 R16 2.05690 0.00000 -0.00055 0.00088 0.00034 2.05723 A1 1.85590 0.00000 0.00007 0.00000 0.00007 1.85598 A2 1.91263 0.00000 -0.00011 -0.00084 -0.00096 1.91167 A3 1.91330 -0.00005 -0.00024 0.00015 -0.00010 1.91321 A4 1.91979 0.00003 0.00151 -0.00001 0.00148 1.92127 A5 1.92450 0.00001 0.00045 -0.00055 -0.00012 1.92438 A6 1.93603 0.00000 -0.00161 0.00119 -0.00038 1.93565 A7 1.91330 0.00007 0.00063 0.00037 0.00099 1.91429 A8 1.91763 0.00003 0.00010 -0.00061 -0.00051 1.91712 A9 1.96542 -0.00021 -0.00213 -0.00055 -0.00262 1.96280 A10 1.84896 -0.00002 0.00061 -0.00018 0.00043 1.84940 A11 1.91897 0.00017 0.00065 0.00102 0.00166 1.92063 A12 1.89586 -0.00003 0.00028 -0.00004 0.00023 1.89609 A13 2.15191 0.00029 0.00062 0.00178 0.00243 2.15434 A14 2.00700 -0.00019 0.00088 -0.00146 -0.00062 2.00638 A15 2.12390 -0.00009 -0.00150 -0.00001 -0.00154 2.12236 A16 1.92550 -0.00011 -0.00012 -0.00101 -0.00115 1.92435 A17 1.91273 0.00003 0.00015 0.00002 0.00017 1.91290 A18 1.93592 0.00002 -0.00132 0.00149 0.00020 1.93612 A19 1.85533 0.00002 -0.00003 0.00027 0.00025 1.85558 A20 1.92046 0.00001 0.00133 -0.00056 0.00076 1.92122 A21 1.91219 0.00002 0.00004 -0.00027 -0.00023 1.91196 A22 1.91320 0.00017 0.00113 0.00016 0.00128 1.91448 A23 1.91653 0.00000 -0.00020 0.00049 0.00030 1.91683 A24 1.96644 -0.00020 -0.00120 -0.00200 -0.00318 1.96326 A25 1.84950 -0.00006 0.00095 -0.00095 0.00000 1.84950 A26 1.91933 0.00002 0.00067 -0.00005 0.00062 1.91995 A27 1.89512 0.00008 -0.00127 0.00243 0.00117 1.89629 A28 2.15392 0.00008 -0.00041 0.00072 0.00033 2.15425 A29 2.00705 -0.00021 -0.00036 -0.00184 -0.00221 2.00483 A30 4.16096 -0.00013 -0.00078 -0.00112 -0.00188 4.15908 A31 3.15075 0.00017 0.00218 0.00430 0.00648 3.15723 D1 -0.80042 -0.00003 -0.00677 0.00494 -0.00183 -0.80224 D2 -2.82555 -0.00006 -0.00793 0.00529 -0.00263 -2.82818 D3 1.34186 0.00010 -0.00694 0.00614 -0.00080 1.34107 D4 1.23396 0.00000 -0.00587 0.00444 -0.00144 1.23252 D5 -0.79117 -0.00003 -0.00703 0.00479 -0.00224 -0.79341 D6 -2.90695 0.00013 -0.00604 0.00564 -0.00041 -2.90735 D7 -2.91537 0.00004 -0.00537 0.00454 -0.00083 -2.91621 D8 1.34268 0.00000 -0.00653 0.00489 -0.00163 1.34105 D9 -0.77309 0.00016 -0.00554 0.00574 0.00020 -0.77290 D10 1.04800 0.00004 0.00825 -0.00172 0.00652 1.05453 D11 3.08507 0.00003 0.00823 -0.00197 0.00626 3.09133 D12 -1.08456 0.00009 0.00754 -0.00133 0.00621 -1.07834 D13 -0.98952 0.00007 0.00804 -0.00149 0.00656 -0.98296 D14 1.04755 0.00005 0.00803 -0.00174 0.00629 1.05384 D15 -3.12208 0.00011 0.00734 -0.00109 0.00625 -3.11583 D16 -3.12062 0.00002 0.00692 -0.00191 0.00502 -3.11560 D17 -1.08355 0.00000 0.00691 -0.00216 0.00475 -1.07880 D18 1.03001 0.00006 0.00622 -0.00151 0.00471 1.03471 D19 0.28315 -0.00022 0.00351 -0.00648 -0.00297 0.28018 D20 -2.88759 0.00013 0.00476 0.00536 0.01014 -2.87746 D21 2.42224 -0.00014 0.00333 -0.00565 -0.00232 2.41992 D22 -0.74849 0.00020 0.00457 0.00620 0.01078 -0.73771 D23 -1.84500 -0.00010 0.00457 -0.00533 -0.00076 -1.84576 D24 1.26745 0.00024 0.00582 0.00652 0.01234 1.27979 D25 -0.02912 0.00013 -0.00119 0.00368 0.00249 -0.02663 D26 -3.13967 -0.00024 -0.00259 -0.00892 -0.01148 3.13204 D27 -2.90890 -0.00007 -0.00409 0.00096 -0.00313 -2.91203 D28 1.34920 -0.00010 -0.00577 0.00173 -0.00404 1.34515 D29 -0.76554 -0.00006 -0.00323 -0.00037 -0.00361 -0.76914 D30 1.23879 0.00004 -0.00395 0.00162 -0.00233 1.23646 D31 -0.78629 0.00001 -0.00563 0.00239 -0.00324 -0.78954 D32 -2.90103 0.00005 -0.00309 0.00029 -0.00281 -2.90383 D33 -0.79502 -0.00001 -0.00472 0.00177 -0.00294 -0.79796 D34 -2.82011 -0.00004 -0.00640 0.00254 -0.00386 -2.82396 D35 1.34834 0.00000 -0.00386 0.00044 -0.00342 1.34493 D36 0.27573 -0.00001 0.00094 -0.00050 0.00045 0.27617 D37 -2.87503 -0.00019 -0.00123 -0.00480 -0.00603 -2.88106 D38 2.41566 0.00008 0.00205 -0.00173 0.00033 2.41599 D39 -0.73509 -0.00009 -0.00012 -0.00603 -0.00615 -0.74124 D40 -1.85117 0.00007 0.00284 -0.00152 0.00133 -1.84983 D41 1.28127 -0.00010 0.00067 -0.00582 -0.00515 1.27612 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.010907 0.001800 NO RMS Displacement 0.002922 0.001200 NO Predicted change in Energy=-1.157098D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084733 2.240460 0.019880 2 1 0 -2.876144 2.714261 -0.958822 3 1 0 -4.171165 2.041001 0.043400 4 6 0 -2.303520 0.921299 0.129057 5 1 0 -2.417732 0.341286 -0.808164 6 1 0 -2.738497 0.291124 0.933068 7 6 0 -0.848709 1.139405 0.424841 8 6 0 -2.696435 3.201955 1.150952 9 1 0 -3.283062 4.135335 1.077857 10 1 0 -2.953122 2.748941 2.128061 11 6 0 -1.192763 3.519128 1.110189 12 1 0 -0.889567 4.012487 2.054669 13 1 0 -0.984170 4.251632 0.302303 14 6 0 -0.354326 2.296356 0.877532 15 1 0 0.705799 2.420644 1.091602 16 1 0 -0.211255 0.272928 0.258378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107183 0.000000 3 H 1.104840 1.770538 0.000000 4 C 1.537010 2.173957 2.179258 0.000000 5 H 2.176560 2.421539 2.586256 1.108081 0.000000 6 H 2.180299 3.077302 2.430250 1.110297 1.771241 7 C 2.525098 2.916366 3.463681 1.500511 2.149215 8 C 1.534461 2.172852 2.179292 2.529830 3.478396 9 H 2.179266 2.516564 2.499012 3.491382 4.324428 10 H 2.172625 3.088037 2.516072 2.785367 3.834692 11 C 2.530478 2.786107 3.491959 2.990839 3.908876 12 H 3.478391 3.835754 4.324448 3.906749 4.899879 13 H 2.921804 2.744725 3.887269 3.586338 4.310342 14 C 2.862484 3.147445 3.915257 2.500071 3.304771 15 H 3.943246 4.137725 5.002763 3.497217 4.205863 16 H 3.490694 3.813570 4.342025 2.194238 2.451678 6 7 8 9 10 6 H 0.000000 7 C 2.132879 0.000000 8 C 2.919277 2.862768 0.000000 9 H 3.885289 3.915113 1.104841 0.000000 10 H 2.741339 3.149622 1.107182 1.770276 0.000000 11 C 3.583389 2.500232 1.537300 2.179475 2.174423 12 H 4.304077 3.303424 2.176796 2.588064 2.420784 13 H 4.377345 3.117584 2.180339 2.428974 3.077051 14 C 3.115816 1.337117 2.525933 3.464025 2.919314 15 H 4.052550 2.121942 3.491299 4.341817 3.817032 16 H 2.615815 1.088503 3.943603 5.002573 4.140554 11 12 13 14 15 11 C 0.000000 12 H 1.107869 0.000000 13 H 1.110294 1.771137 0.000000 14 C 1.500759 2.148776 2.133236 0.000000 15 H 2.193525 2.450848 2.613716 1.088641 0.000000 16 H 3.496678 4.203697 4.053322 2.120869 2.479503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702671 1.192383 0.312171 2 1 0 0.619012 1.217292 1.415908 3 1 0 1.252020 2.105804 0.021399 4 6 0 1.490781 -0.056014 -0.115366 5 1 0 2.395334 -0.160666 0.516042 6 1 0 1.857472 0.067855 -1.156016 7 6 0 0.665756 -1.307287 -0.043374 8 6 0 -0.699558 1.194662 -0.310982 9 1 0 -1.246672 2.108867 -0.018461 10 1 0 -0.615503 1.222173 -1.414626 11 6 0 -1.491276 -0.052806 0.113630 12 1 0 -2.393579 -0.156150 -0.520833 13 1 0 -1.861344 0.071767 1.152997 14 6 0 -0.668494 -1.305992 0.044130 15 1 0 -1.239886 -2.231698 0.085594 16 1 0 1.233859 -2.234922 -0.083256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134481 4.5394832 2.5445987 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4411951822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000031 0.000146 0.004111 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618420289666E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146717 0.000048465 -0.000110672 2 1 -0.000007972 -0.000005801 0.000061523 3 1 0.000021910 0.000021509 -0.000015863 4 6 -0.000025606 0.000051733 -0.000199045 5 1 0.000003366 0.000002551 0.000091231 6 1 -0.000013525 -0.000053017 0.000047719 7 6 0.000394432 0.000139669 0.000157061 8 6 -0.000046982 0.000136100 0.000128691 9 1 0.000020539 -0.000018647 0.000003474 10 1 0.000050648 0.000011441 -0.000053035 11 6 -0.000222705 -0.000178259 0.000071853 12 1 -0.000013222 0.000060132 -0.000005313 13 1 0.000038791 0.000014577 -0.000043990 14 6 0.000019348 -0.000074349 -0.000061141 15 1 -0.000039819 -0.000092552 -0.000075439 16 1 -0.000032486 -0.000063552 0.000002946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394432 RMS 0.000098498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217939 RMS 0.000053944 Search for a local minimum. Step number 32 out of a maximum of 98 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 27 28 29 30 31 32 DE= -1.03D-05 DEPred=-1.16D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 2.5227D+00 1.0183D-01 Trust test= 8.90D-01 RLast= 3.39D-02 DXMaxT set to 1.50D+00 ITU= 1 1 -1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00344 0.00756 0.01579 0.01905 Eigenvalues --- 0.02411 0.03227 0.03907 0.04046 0.04818 Eigenvalues --- 0.05071 0.05582 0.05639 0.07108 0.08070 Eigenvalues --- 0.08464 0.08603 0.08885 0.09306 0.09462 Eigenvalues --- 0.10228 0.10943 0.12122 0.14449 0.17506 Eigenvalues --- 0.19516 0.28293 0.29591 0.31243 0.31781 Eigenvalues --- 0.33379 0.34680 0.36180 0.36745 0.37129 Eigenvalues --- 0.37243 0.37284 0.37653 0.38350 0.39117 Eigenvalues --- 0.41231 0.69477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.75282492D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88983 0.09337 0.00180 -0.00296 0.01796 Iteration 1 RMS(Cart)= 0.00135048 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09227 -0.00006 -0.00006 -0.00024 -0.00030 2.09197 R2 2.08784 -0.00003 -0.00011 -0.00006 -0.00016 2.08768 R3 2.90453 0.00012 -0.00006 0.00055 0.00049 2.90501 R4 2.89971 0.00005 -0.00001 0.00034 0.00033 2.90004 R5 2.09397 -0.00008 -0.00002 -0.00025 -0.00027 2.09370 R6 2.09816 0.00007 -0.00010 0.00045 0.00035 2.09850 R7 2.83556 0.00018 0.00018 0.00085 0.00103 2.83659 R8 2.52678 -0.00022 0.00009 -0.00056 -0.00047 2.52631 R9 2.05697 0.00003 0.00002 -0.00003 -0.00001 2.05696 R10 2.08785 -0.00003 -0.00011 -0.00012 -0.00024 2.08761 R11 2.09227 -0.00006 -0.00006 -0.00018 -0.00023 2.09204 R12 2.90508 -0.00007 -0.00008 -0.00006 -0.00014 2.90494 R13 2.09357 0.00002 -0.00019 -0.00003 -0.00022 2.09335 R14 2.09815 0.00005 0.00020 0.00068 0.00088 2.09903 R15 2.83602 0.00012 0.00004 0.00017 0.00021 2.83624 R16 2.05723 -0.00006 -0.00014 -0.00032 -0.00046 2.05678 A1 1.85598 -0.00001 0.00001 -0.00010 -0.00008 1.85589 A2 1.91167 0.00000 0.00008 0.00013 0.00021 1.91188 A3 1.91321 0.00001 0.00000 -0.00029 -0.00029 1.91292 A4 1.92127 0.00005 0.00005 0.00043 0.00048 1.92175 A5 1.92438 0.00000 0.00006 0.00037 0.00043 1.92481 A6 1.93565 -0.00005 -0.00020 -0.00053 -0.00072 1.93493 A7 1.91429 0.00001 -0.00010 0.00063 0.00053 1.91482 A8 1.91712 -0.00002 0.00007 -0.00050 -0.00044 1.91669 A9 1.96280 0.00008 0.00015 0.00096 0.00111 1.96390 A10 1.84940 -0.00001 0.00001 -0.00053 -0.00052 1.84888 A11 1.92063 -0.00004 -0.00020 0.00045 0.00025 1.92088 A12 1.89609 -0.00003 0.00006 -0.00112 -0.00105 1.89504 A13 2.15434 -0.00008 -0.00016 -0.00061 -0.00077 2.15357 A14 2.00638 -0.00002 0.00004 -0.00126 -0.00122 2.00516 A15 2.12236 0.00010 0.00009 0.00191 0.00200 2.12435 A16 1.92435 0.00000 0.00008 0.00024 0.00032 1.92467 A17 1.91290 0.00006 -0.00001 0.00021 0.00020 1.91310 A18 1.93612 -0.00008 -0.00020 -0.00086 -0.00106 1.93506 A19 1.85558 0.00000 -0.00004 0.00023 0.00019 1.85577 A20 1.92122 0.00005 0.00015 0.00032 0.00048 1.92169 A21 1.91196 -0.00002 0.00002 -0.00009 -0.00007 1.91189 A22 1.91448 -0.00004 -0.00001 0.00043 0.00042 1.91491 A23 1.91683 -0.00002 -0.00002 -0.00018 -0.00021 1.91662 A24 1.96326 0.00013 0.00035 0.00083 0.00118 1.96444 A25 1.84950 0.00000 0.00007 -0.00038 -0.00031 1.84919 A26 1.91995 -0.00002 -0.00009 0.00085 0.00076 1.92071 A27 1.89629 -0.00005 -0.00031 -0.00165 -0.00196 1.89432 A28 2.15425 0.00000 -0.00027 -0.00022 -0.00048 2.15376 A29 2.00483 0.00011 0.00011 0.00111 0.00122 2.00606 A30 4.15908 0.00010 -0.00015 0.00089 0.00074 4.15982 A31 3.15723 0.00002 -0.00049 0.00114 0.00065 3.15788 D1 -0.80224 -0.00003 -0.00038 -0.00147 -0.00186 -0.80410 D2 -2.82818 -0.00002 -0.00038 -0.00091 -0.00129 -2.82946 D3 1.34107 -0.00002 -0.00060 0.00022 -0.00038 1.34069 D4 1.23252 -0.00002 -0.00029 -0.00127 -0.00156 1.23097 D5 -0.79341 0.00000 -0.00028 -0.00071 -0.00099 -0.79440 D6 -2.90735 -0.00001 -0.00050 0.00042 -0.00008 -2.90744 D7 -2.91621 -0.00002 -0.00031 -0.00086 -0.00117 -2.91738 D8 1.34105 0.00000 -0.00030 -0.00030 -0.00060 1.34044 D9 -0.77290 -0.00001 -0.00053 0.00083 0.00030 -0.77259 D10 1.05453 -0.00002 0.00028 0.00070 0.00097 1.05550 D11 3.09133 0.00001 0.00027 0.00124 0.00151 3.09284 D12 -1.07834 -0.00003 0.00016 0.00071 0.00087 -1.07748 D13 -0.98296 -0.00001 0.00023 0.00077 0.00099 -0.98196 D14 1.05384 0.00002 0.00022 0.00131 0.00153 1.05538 D15 -3.11583 -0.00002 0.00011 0.00078 0.00089 -3.11494 D16 -3.11560 -0.00004 0.00025 0.00033 0.00058 -3.11502 D17 -1.07880 -0.00001 0.00025 0.00088 0.00112 -1.07768 D18 1.03471 -0.00005 0.00014 0.00034 0.00048 1.03519 D19 0.28018 -0.00003 0.00063 -0.00290 -0.00227 0.27791 D20 -2.87746 -0.00001 -0.00058 -0.00070 -0.00128 -2.87874 D21 2.41992 0.00001 0.00047 -0.00110 -0.00063 2.41930 D22 -0.73771 0.00003 -0.00074 0.00110 0.00036 -0.73735 D23 -1.84576 -0.00003 0.00041 -0.00212 -0.00170 -1.84746 D24 1.27979 -0.00002 -0.00080 0.00008 -0.00072 1.27907 D25 -0.02663 0.00005 -0.00045 0.00318 0.00273 -0.02391 D26 3.13204 0.00004 0.00084 0.00087 0.00171 3.13374 D27 -2.91203 -0.00005 -0.00028 -0.00307 -0.00335 -2.91538 D28 1.34515 -0.00002 -0.00034 -0.00276 -0.00310 1.34206 D29 -0.76914 -0.00002 -0.00016 -0.00109 -0.00124 -0.77039 D30 1.23646 -0.00003 -0.00035 -0.00302 -0.00337 1.23309 D31 -0.78954 0.00000 -0.00041 -0.00270 -0.00311 -0.79265 D32 -2.90383 0.00000 -0.00023 -0.00103 -0.00126 -2.90510 D33 -0.79796 -0.00004 -0.00041 -0.00343 -0.00383 -0.80180 D34 -2.82396 -0.00001 -0.00047 -0.00311 -0.00358 -2.82754 D35 1.34493 -0.00002 -0.00028 -0.00144 -0.00173 1.34320 D36 0.27617 0.00000 0.00024 -0.00081 -0.00057 0.27560 D37 -2.88106 -0.00002 0.00073 -0.00195 -0.00122 -2.88228 D38 2.41599 0.00002 0.00041 0.00094 0.00136 2.41735 D39 -0.74124 0.00000 0.00090 -0.00020 0.00071 -0.74054 D40 -1.84983 -0.00002 0.00026 0.00003 0.00029 -1.84954 D41 1.27612 -0.00004 0.00075 -0.00111 -0.00036 1.27576 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004250 0.001800 NO RMS Displacement 0.001351 0.001200 NO Predicted change in Energy=-1.349800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.084910 2.241194 0.019532 2 1 0 -2.875471 2.716019 -0.958312 3 1 0 -4.171281 2.041734 0.041752 4 6 0 -2.303048 0.922112 0.128637 5 1 0 -2.416979 0.341601 -0.808142 6 1 0 -2.738315 0.291856 0.932680 7 6 0 -0.847848 1.139155 0.426054 8 6 0 -2.697087 3.201675 1.151864 9 1 0 -3.283912 4.134886 1.080106 10 1 0 -2.953004 2.747409 2.128452 11 6 0 -1.193436 3.518499 1.110349 12 1 0 -0.889743 4.013997 2.053414 13 1 0 -0.984910 4.249587 0.300524 14 6 0 -0.353836 2.296383 0.877709 15 1 0 0.706400 2.420774 1.089934 16 1 0 -0.212020 0.271364 0.260251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107024 0.000000 3 H 1.104753 1.770286 0.000000 4 C 1.537267 2.174218 2.179769 0.000000 5 H 2.177069 2.422937 2.586570 1.107938 0.000000 6 H 2.180341 3.077536 2.430888 1.110480 1.770929 7 C 2.526697 2.917914 3.465190 1.501057 2.149769 8 C 1.534635 2.172677 2.179693 2.529558 3.478520 9 H 2.179561 2.516973 2.499377 3.491318 4.325050 10 H 2.172832 3.087897 2.517239 2.784495 3.833904 11 C 2.529638 2.784344 3.491460 2.989352 3.907729 12 H 3.478256 3.833843 4.324939 3.906654 4.899739 13 H 2.919349 2.740569 3.885169 3.583172 4.307239 14 C 2.863264 3.147333 3.916191 2.499831 3.304516 15 H 3.943607 4.136698 5.003411 3.496692 4.204895 16 H 3.491658 3.815128 4.342545 2.193899 2.451172 6 7 8 9 10 6 H 0.000000 7 C 2.132711 0.000000 8 C 2.918354 2.863647 0.000000 9 H 3.884365 3.916197 1.104715 0.000000 10 H 2.739654 3.149019 1.107058 1.770205 0.000000 11 C 3.581822 2.499794 1.537227 2.179665 2.174211 12 H 4.304370 3.303751 2.176959 2.587275 2.422173 13 H 4.374664 3.115980 2.180470 2.430292 3.077541 14 C 3.115589 1.336868 2.526962 3.465026 2.919496 15 H 4.052541 2.121077 3.492472 4.342909 3.817911 16 H 2.614335 1.088499 3.944268 5.003547 4.139320 11 12 13 14 15 11 C 0.000000 12 H 1.107754 0.000000 13 H 1.110761 1.771210 0.000000 14 C 1.500872 2.149343 2.132229 0.000000 15 H 2.194263 2.452412 2.613092 1.088399 0.000000 16 H 3.497104 4.205002 4.052806 2.121808 2.480289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700195 1.194217 0.312612 2 1 0 0.615194 1.218685 1.416097 3 1 0 1.248265 2.108620 0.022846 4 6 0 1.490298 -0.053296 -0.114747 5 1 0 2.395314 -0.156653 0.515960 6 1 0 1.856710 0.071395 -1.155593 7 6 0 0.667748 -1.306938 -0.044277 8 6 0 -0.701636 1.193793 -0.311868 9 1 0 -1.250733 2.107073 -0.020648 10 1 0 -0.616862 1.220162 -1.415360 11 6 0 -1.490320 -0.055222 0.113582 12 1 0 -2.393969 -0.159886 -0.518543 13 1 0 -1.858422 0.068299 1.154270 14 6 0 -0.666171 -1.307667 0.044471 15 1 0 -1.235202 -2.234453 0.087883 16 1 0 1.239015 -2.232562 -0.085553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7096836 4.5421040 2.5446422 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4391692626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000017 -0.000906 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618452670446E-02 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074542 -0.000046496 0.000012567 2 1 0.000003609 -0.000007888 -0.000016329 3 1 0.000029285 -0.000017212 0.000015467 4 6 -0.000001424 0.000006588 0.000084668 5 1 0.000034291 0.000058786 0.000035654 6 1 -0.000031717 -0.000011357 -0.000002931 7 6 -0.000233806 -0.000092526 -0.000203264 8 6 0.000069380 -0.000047558 0.000018259 9 1 0.000021394 0.000015277 -0.000008902 10 1 0.000011470 -0.000006932 -0.000008056 11 6 0.000038347 0.000089457 -0.000230810 12 1 -0.000004679 0.000000014 0.000034358 13 1 -0.000056912 -0.000004678 0.000103510 14 6 -0.000049121 -0.000009843 0.000078664 15 1 0.000043583 0.000022081 0.000065355 16 1 0.000051757 0.000052288 0.000021790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233806 RMS 0.000070120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128153 RMS 0.000036848 Search for a local minimum. Step number 33 out of a maximum of 98 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 27 28 29 30 31 32 33 DE= -3.24D-07 DEPred=-1.35D-06 R= 2.40D-01 Trust test= 2.40D-01 RLast= 1.20D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 -1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00344 0.00786 0.01487 0.02354 Eigenvalues --- 0.02687 0.03502 0.03864 0.04114 0.04811 Eigenvalues --- 0.05004 0.05589 0.05637 0.07179 0.08061 Eigenvalues --- 0.08515 0.08691 0.09160 0.09458 0.09664 Eigenvalues --- 0.10277 0.10982 0.12119 0.15509 0.17564 Eigenvalues --- 0.19556 0.28409 0.29750 0.31297 0.31668 Eigenvalues --- 0.33311 0.35022 0.36135 0.36433 0.37233 Eigenvalues --- 0.37252 0.37385 0.37652 0.38486 0.39105 Eigenvalues --- 0.42082 0.69593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.06910804D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55838 0.41651 0.02707 0.00078 -0.00274 Iteration 1 RMS(Cart)= 0.00069956 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09197 0.00001 0.00012 -0.00007 0.00005 2.09202 R2 2.08768 -0.00003 0.00007 -0.00007 0.00000 2.08768 R3 2.90501 -0.00010 -0.00022 0.00009 -0.00014 2.90488 R4 2.90004 -0.00002 -0.00016 0.00012 -0.00004 2.90000 R5 2.09370 -0.00006 0.00011 -0.00021 -0.00009 2.09361 R6 2.09850 0.00002 -0.00017 0.00011 -0.00006 2.09844 R7 2.83659 -0.00013 -0.00043 0.00002 -0.00041 2.83618 R8 2.52631 0.00009 0.00021 -0.00004 0.00017 2.52648 R9 2.05696 -0.00001 0.00000 -0.00001 -0.00001 2.05695 R10 2.08761 0.00000 0.00010 -0.00003 0.00006 2.08767 R11 2.09204 -0.00001 0.00008 -0.00009 0.00000 2.09204 R12 2.90494 -0.00008 0.00004 -0.00021 -0.00017 2.90477 R13 2.09335 0.00003 0.00009 0.00008 0.00017 2.09353 R14 2.09903 -0.00009 -0.00040 -0.00009 -0.00049 2.09854 R15 2.83624 -0.00003 -0.00008 0.00006 -0.00002 2.83622 R16 2.05678 0.00006 0.00019 -0.00007 0.00012 2.05689 A1 1.85589 0.00001 0.00004 -0.00001 0.00003 1.85592 A2 1.91188 0.00001 -0.00006 -0.00002 -0.00008 1.91181 A3 1.91292 -0.00001 0.00013 -0.00001 0.00012 1.91304 A4 1.92175 -0.00004 -0.00026 0.00006 -0.00020 1.92155 A5 1.92481 0.00001 -0.00019 0.00005 -0.00014 1.92467 A6 1.93493 0.00003 0.00032 -0.00008 0.00025 1.93518 A7 1.91482 0.00000 -0.00027 0.00007 -0.00020 1.91462 A8 1.91669 0.00001 0.00021 0.00003 0.00023 1.91692 A9 1.96390 -0.00003 -0.00039 0.00020 -0.00019 1.96371 A10 1.84888 0.00000 0.00021 -0.00009 0.00012 1.84900 A11 1.92088 0.00000 -0.00020 -0.00033 -0.00053 1.92035 A12 1.89504 0.00003 0.00048 0.00012 0.00060 1.89564 A13 2.15357 0.00002 0.00030 -0.00006 0.00024 2.15381 A14 2.00516 0.00007 0.00055 0.00025 0.00080 2.00596 A15 2.12435 -0.00009 -0.00086 -0.00018 -0.00105 2.12331 A16 1.92467 0.00002 -0.00011 0.00013 0.00002 1.92469 A17 1.91310 -0.00003 -0.00010 0.00007 -0.00002 1.91307 A18 1.93506 0.00004 0.00046 -0.00026 0.00020 1.93525 A19 1.85577 0.00002 -0.00009 0.00018 0.00009 1.85587 A20 1.92169 -0.00005 -0.00023 0.00004 -0.00019 1.92150 A21 1.91189 0.00001 0.00004 -0.00014 -0.00009 1.91179 A22 1.91491 -0.00001 -0.00023 -0.00013 -0.00036 1.91455 A23 1.91662 0.00001 0.00009 0.00010 0.00019 1.91682 A24 1.96444 -0.00008 -0.00042 -0.00007 -0.00049 1.96395 A25 1.84919 -0.00002 0.00012 -0.00025 -0.00013 1.84906 A26 1.92071 0.00003 -0.00039 0.00000 -0.00038 1.92033 A27 1.89432 0.00007 0.00086 0.00034 0.00120 1.89553 A28 2.15376 0.00001 0.00016 -0.00012 0.00004 2.15380 A29 2.00606 -0.00004 -0.00049 0.00033 -0.00016 2.00590 A30 4.15982 -0.00003 -0.00033 0.00021 -0.00012 4.15970 A31 3.15788 -0.00002 -0.00041 0.00047 0.00006 3.15795 D1 -0.80410 0.00003 0.00101 0.00069 0.00170 -0.80240 D2 -2.82946 0.00002 0.00079 0.00075 0.00154 -2.82792 D3 1.34069 0.00000 0.00029 0.00045 0.00074 1.34143 D4 1.23097 0.00002 0.00087 0.00071 0.00158 1.23255 D5 -0.79440 0.00001 0.00065 0.00077 0.00142 -0.79298 D6 -2.90744 -0.00001 0.00015 0.00047 0.00062 -2.90682 D7 -2.91738 0.00002 0.00068 0.00077 0.00144 -2.91594 D8 1.34044 0.00001 0.00045 0.00082 0.00128 1.34172 D9 -0.77259 0.00000 -0.00005 0.00052 0.00048 -0.77212 D10 1.05550 0.00000 -0.00063 0.00028 -0.00035 1.05515 D11 3.09284 0.00001 -0.00086 0.00062 -0.00024 3.09260 D12 -1.07748 0.00002 -0.00057 0.00032 -0.00025 -1.07773 D13 -0.98196 -0.00001 -0.00065 0.00027 -0.00038 -0.98235 D14 1.05538 0.00000 -0.00088 0.00060 -0.00027 1.05510 D15 -3.11494 0.00001 -0.00059 0.00031 -0.00028 -3.11522 D16 -3.11502 0.00002 -0.00041 0.00020 -0.00021 -3.11523 D17 -1.07768 0.00003 -0.00064 0.00054 -0.00010 -1.07778 D18 1.03519 0.00004 -0.00035 0.00024 -0.00011 1.03508 D19 0.27791 0.00004 0.00095 -0.00033 0.00062 0.27853 D20 -2.87874 0.00001 0.00015 -0.00012 0.00003 -2.87870 D21 2.41930 0.00001 0.00019 -0.00035 -0.00016 2.41913 D22 -0.73735 -0.00002 -0.00061 -0.00014 -0.00075 -0.73810 D23 -1.84746 0.00003 0.00061 -0.00058 0.00003 -1.84743 D24 1.27907 0.00000 -0.00019 -0.00036 -0.00055 1.27852 D25 -0.02391 -0.00005 -0.00119 -0.00075 -0.00195 -0.02585 D26 3.13374 -0.00002 -0.00035 -0.00098 -0.00134 3.13241 D27 -2.91538 0.00002 0.00154 -0.00119 0.00035 -2.91503 D28 1.34206 0.00004 0.00147 -0.00086 0.00060 1.34266 D29 -0.77039 0.00000 0.00059 -0.00132 -0.00074 -0.77112 D30 1.23309 0.00001 0.00152 -0.00120 0.00032 1.23342 D31 -0.79265 0.00003 0.00146 -0.00088 0.00058 -0.79208 D32 -2.90510 -0.00002 0.00057 -0.00134 -0.00076 -2.90586 D33 -0.80180 0.00001 0.00174 -0.00136 0.00038 -0.80142 D34 -2.82754 0.00003 0.00167 -0.00104 0.00064 -2.82691 D35 1.34320 -0.00001 0.00079 -0.00150 -0.00071 1.34249 D36 0.27560 0.00003 0.00026 0.00162 0.00188 0.27748 D37 -2.88228 0.00004 0.00067 0.00115 0.00182 -2.88046 D38 2.41735 -0.00002 -0.00060 0.00140 0.00080 2.41815 D39 -0.74054 0.00000 -0.00020 0.00094 0.00074 -0.73980 D40 -1.84954 0.00002 -0.00018 0.00130 0.00112 -1.84843 D41 1.27576 0.00003 0.00023 0.00083 0.00105 1.27681 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-5.429435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085024 2.240991 0.019815 2 1 0 -2.876276 2.715530 -0.958347 3 1 0 -4.171349 2.041389 0.042841 4 6 0 -2.303202 0.921942 0.128586 5 1 0 -2.416605 0.342213 -0.808683 6 1 0 -2.738675 0.291054 0.931979 7 6 0 -0.848202 1.139171 0.425756 8 6 0 -2.696750 3.201803 1.151685 9 1 0 -3.283551 4.135061 1.079846 10 1 0 -2.952261 2.747801 2.128503 11 6 0 -1.193239 3.518792 1.109699 12 1 0 -0.889639 4.014271 2.052912 13 1 0 -0.984947 4.249991 0.300272 14 6 0 -0.354095 2.296170 0.878151 15 1 0 0.705970 2.420082 1.091812 16 1 0 -0.211555 0.271984 0.259976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107051 0.000000 3 H 1.104751 1.770327 0.000000 4 C 1.537195 2.174119 2.179562 0.000000 5 H 2.176821 2.422051 2.586778 1.107890 0.000000 6 H 2.180426 3.077393 2.430390 1.110449 1.770946 7 C 2.526295 2.917830 3.464669 1.500840 2.149155 8 C 1.534616 2.172769 2.179574 2.529700 3.478330 9 H 2.179583 2.516977 2.499406 3.491435 4.324793 10 H 2.172797 3.087953 2.516979 2.784727 3.834167 11 C 2.529718 2.784719 3.491425 2.989688 3.907361 12 H 3.478178 3.834206 4.324613 3.906877 4.899425 13 H 2.919771 2.741500 3.885532 3.583739 4.306989 14 C 2.863172 3.148012 3.915876 2.499873 3.304134 15 H 3.943715 4.137987 5.003199 3.496762 4.204748 16 H 3.491631 3.815228 4.342570 2.194241 2.451369 6 7 8 9 10 6 H 0.000000 7 C 2.132944 0.000000 8 C 2.919331 2.863312 0.000000 9 H 3.885248 3.915880 1.104748 0.000000 10 H 2.740966 3.148666 1.107057 1.770290 0.000000 11 C 3.583051 2.499885 1.537137 2.179469 2.174063 12 H 4.305551 3.303869 2.176687 2.586941 2.421584 13 H 4.375820 3.116352 2.180338 2.429923 3.077228 14 C 3.116025 1.336956 2.526465 3.464666 2.918529 15 H 4.052640 2.121278 3.491873 4.342531 3.816383 16 H 2.615011 1.088492 3.944006 5.003270 4.139146 11 12 13 14 15 11 C 0.000000 12 H 1.107846 0.000000 13 H 1.110500 1.770988 0.000000 14 C 1.500860 2.149126 2.132917 0.000000 15 H 2.194192 2.451758 2.614250 1.088460 0.000000 16 H 3.496784 4.204656 4.052691 2.121270 2.479543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700502 1.194069 0.312168 2 1 0 0.616028 1.219195 1.415705 3 1 0 1.248597 2.108193 0.021576 4 6 0 1.490468 -0.053616 -0.114687 5 1 0 2.394751 -0.157280 0.516935 6 1 0 1.857866 0.070835 -1.155180 7 6 0 0.667629 -1.306791 -0.043905 8 6 0 -0.701531 1.193646 -0.311811 9 1 0 -1.250453 2.107084 -0.020636 10 1 0 -0.617113 1.219610 -1.415340 11 6 0 -1.490448 -0.054933 0.114161 12 1 0 -2.394077 -0.159374 -0.518192 13 1 0 -1.858781 0.069029 1.154437 14 6 0 -0.666435 -1.307394 0.043985 15 1 0 -1.235798 -2.234115 0.085923 16 1 0 1.237868 -2.233063 -0.084693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108931 4.5414912 2.5446779 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4409662427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000004 0.000098 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505114363E-02 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007579 -0.000014857 0.000005533 2 1 0.000003095 0.000000990 0.000002961 3 1 0.000011984 -0.000005184 0.000005697 4 6 0.000002430 0.000009853 -0.000029140 5 1 -0.000014475 0.000003414 0.000001803 6 1 -0.000003039 0.000000069 0.000011412 7 6 -0.000001746 0.000010907 -0.000009403 8 6 -0.000007579 -0.000013128 0.000006452 9 1 0.000004854 -0.000003293 -0.000007697 10 1 -0.000001453 -0.000008613 -0.000006434 11 6 0.000024627 0.000000982 0.000001420 12 1 0.000002049 0.000021018 0.000014940 13 1 0.000001408 -0.000008224 0.000004673 14 6 -0.000039822 0.000014918 -0.000029231 15 1 0.000019014 0.000009159 0.000014100 16 1 -0.000008926 -0.000018011 0.000012915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039822 RMS 0.000012738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034279 RMS 0.000008629 Search for a local minimum. Step number 34 out of a maximum of 98 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 27 28 29 30 31 32 33 34 DE= -5.24D-07 DEPred=-5.43D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 6.41D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 -1 0 1 0 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.00342 0.00803 0.01638 0.02423 Eigenvalues --- 0.03029 0.03505 0.03820 0.04089 0.04789 Eigenvalues --- 0.04958 0.05599 0.05646 0.07281 0.08071 Eigenvalues --- 0.08531 0.08736 0.09180 0.09393 0.09860 Eigenvalues --- 0.10293 0.11033 0.12112 0.15349 0.17470 Eigenvalues --- 0.19459 0.28395 0.29770 0.31011 0.31431 Eigenvalues --- 0.33223 0.34830 0.35787 0.36414 0.37217 Eigenvalues --- 0.37242 0.37314 0.37693 0.38742 0.39010 Eigenvalues --- 0.41523 0.69887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.68196747D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74786 0.12863 0.10792 0.01463 0.00095 Iteration 1 RMS(Cart)= 0.00011678 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09202 0.00000 0.00002 -0.00002 0.00000 2.09203 R2 2.08768 -0.00001 0.00002 -0.00003 -0.00001 2.08767 R3 2.90488 -0.00003 -0.00002 -0.00007 -0.00009 2.90479 R4 2.90000 -0.00001 -0.00003 -0.00001 -0.00003 2.89997 R5 2.09361 0.00000 0.00005 -0.00007 -0.00002 2.09359 R6 2.09844 0.00001 -0.00004 0.00009 0.00005 2.09849 R7 2.83618 -0.00001 -0.00002 -0.00001 -0.00002 2.83616 R8 2.52648 0.00002 0.00002 -0.00002 0.00000 2.52648 R9 2.05695 0.00001 0.00000 0.00001 0.00001 2.05696 R10 2.08767 0.00000 0.00001 -0.00001 0.00000 2.08767 R11 2.09204 0.00000 0.00002 -0.00002 0.00000 2.09203 R12 2.90477 0.00001 0.00005 0.00000 0.00005 2.90481 R13 2.09353 0.00002 -0.00002 0.00008 0.00006 2.09359 R14 2.09854 -0.00001 0.00001 -0.00003 -0.00002 2.09852 R15 2.83622 -0.00001 -0.00001 -0.00002 -0.00002 2.83619 R16 2.05689 0.00002 0.00002 0.00005 0.00007 2.05696 A1 1.85592 0.00000 0.00000 0.00005 0.00005 1.85597 A2 1.91181 0.00000 0.00001 0.00001 0.00002 1.91183 A3 1.91304 0.00000 0.00000 -0.00001 0.00000 1.91304 A4 1.92155 -0.00001 -0.00004 -0.00004 -0.00008 1.92148 A5 1.92467 0.00000 -0.00001 0.00000 -0.00002 1.92466 A6 1.93518 0.00001 0.00003 0.00000 0.00002 1.93520 A7 1.91462 0.00000 -0.00003 0.00001 -0.00001 1.91461 A8 1.91692 0.00000 0.00000 -0.00006 -0.00005 1.91687 A9 1.96371 -0.00001 -0.00005 0.00000 -0.00005 1.96366 A10 1.84900 0.00000 0.00003 -0.00001 0.00001 1.84902 A11 1.92035 0.00001 0.00006 0.00010 0.00017 1.92052 A12 1.89564 0.00000 -0.00002 -0.00005 -0.00007 1.89557 A13 2.15381 0.00000 0.00001 0.00003 0.00004 2.15385 A14 2.00596 -0.00001 -0.00003 -0.00011 -0.00014 2.00582 A15 2.12331 0.00001 0.00002 0.00008 0.00009 2.12340 A16 1.92469 -0.00001 -0.00002 -0.00003 -0.00005 1.92464 A17 1.91307 -0.00001 -0.00002 -0.00003 -0.00005 1.91302 A18 1.93525 0.00001 0.00007 -0.00004 0.00003 1.93528 A19 1.85587 0.00001 -0.00005 0.00012 0.00007 1.85593 A20 1.92150 -0.00001 -0.00002 -0.00002 -0.00004 1.92146 A21 1.91179 0.00000 0.00004 0.00000 0.00005 1.91184 A22 1.91455 0.00000 0.00002 -0.00001 0.00000 1.91456 A23 1.91682 0.00001 -0.00003 0.00005 0.00002 1.91684 A24 1.96395 -0.00002 0.00002 -0.00014 -0.00012 1.96383 A25 1.84906 -0.00001 0.00007 -0.00008 0.00000 1.84905 A26 1.92033 0.00002 -0.00001 0.00013 0.00012 1.92045 A27 1.89553 0.00000 -0.00007 0.00005 -0.00002 1.89551 A28 2.15380 0.00001 0.00004 0.00001 0.00004 2.15385 A29 2.00590 -0.00001 -0.00007 -0.00001 -0.00008 2.00582 A30 4.15970 -0.00001 -0.00003 0.00000 -0.00003 4.15967 A31 3.15795 -0.00001 -0.00016 -0.00008 -0.00024 3.15770 D1 -0.80240 -0.00001 -0.00014 0.00004 -0.00010 -0.80250 D2 -2.82792 0.00000 -0.00016 0.00008 -0.00008 -2.82801 D3 1.34143 0.00001 -0.00011 0.00019 0.00007 1.34150 D4 1.23255 0.00000 -0.00015 0.00008 -0.00007 1.23248 D5 -0.79298 0.00000 -0.00017 0.00012 -0.00005 -0.79303 D6 -2.90682 0.00001 -0.00012 0.00023 0.00010 -2.90672 D7 -2.91594 -0.00001 -0.00018 0.00005 -0.00013 -2.91606 D8 1.34172 0.00000 -0.00020 0.00009 -0.00011 1.34161 D9 -0.77212 0.00000 -0.00015 0.00019 0.00005 -0.77207 D10 1.05515 0.00000 -0.00012 0.00011 -0.00002 1.05513 D11 3.09260 0.00000 -0.00021 0.00022 0.00001 3.09260 D12 -1.07773 0.00000 -0.00012 0.00018 0.00005 -1.07768 D13 -0.98235 0.00000 -0.00012 0.00005 -0.00007 -0.98241 D14 1.05510 0.00000 -0.00021 0.00017 -0.00004 1.05506 D15 -3.11522 0.00000 -0.00012 0.00012 0.00000 -3.11522 D16 -3.11523 0.00000 -0.00008 0.00011 0.00003 -3.11520 D17 -1.07778 0.00000 -0.00017 0.00022 0.00005 -1.07773 D18 1.03508 0.00001 -0.00009 0.00018 0.00009 1.03517 D19 0.27853 0.00000 0.00013 -0.00027 -0.00014 0.27839 D20 -2.87870 -0.00001 -0.00007 -0.00044 -0.00051 -2.87922 D21 2.41913 0.00000 0.00011 -0.00018 -0.00007 2.41906 D22 -0.73810 -0.00001 -0.00010 -0.00035 -0.00044 -0.73855 D23 -1.84743 0.00001 0.00017 -0.00017 0.00000 -1.84743 D24 1.27852 0.00000 -0.00004 -0.00034 -0.00037 1.27815 D25 -0.02585 0.00000 0.00015 -0.00002 0.00014 -0.02572 D26 3.13241 0.00001 0.00037 0.00017 0.00053 3.13294 D27 -2.91503 0.00000 0.00036 -0.00047 -0.00011 -2.91514 D28 1.34266 0.00000 0.00028 -0.00040 -0.00012 1.34254 D29 -0.77112 0.00000 0.00037 -0.00041 -0.00004 -0.77116 D30 1.23342 0.00000 0.00036 -0.00040 -0.00004 1.23338 D31 -0.79208 0.00000 0.00028 -0.00033 -0.00005 -0.79213 D32 -2.90586 0.00001 0.00037 -0.00033 0.00004 -2.90582 D33 -0.80142 -0.00001 0.00041 -0.00053 -0.00013 -0.80154 D34 -2.82691 -0.00001 0.00033 -0.00046 -0.00014 -2.82705 D35 1.34249 0.00000 0.00042 -0.00047 -0.00005 1.34244 D36 0.27748 0.00000 -0.00041 0.00036 -0.00005 0.27743 D37 -2.88046 0.00000 -0.00025 0.00044 0.00019 -2.88027 D38 2.41815 0.00000 -0.00038 0.00034 -0.00004 2.41811 D39 -0.73980 0.00000 -0.00022 0.00043 0.00020 -0.73960 D40 -1.84843 0.00000 -0.00034 0.00035 0.00001 -1.84842 D41 1.27681 0.00001 -0.00018 0.00043 0.00025 1.27706 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000614 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.880860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5346 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1104 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(7,14) 1.337 -DE/DX = 0.0 ! ! R9 R(7,16) 1.0885 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1071 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1078 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1105 -DE/DX = 0.0 ! ! R15 R(11,14) 1.5009 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6093 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0969 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.2757 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.8775 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6998 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.8313 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.5122 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9401 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.028 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.6122 -DE/DX = 0.0 ! ! A13 A(4,7,14) 123.4043 -DE/DX = 0.0 ! ! A14 A(4,7,16) 114.9329 -DE/DX = 0.0 ! ! A15 A(14,7,16) 121.6565 -DE/DX = 0.0 ! ! A16 A(1,8,9) 110.2766 -DE/DX = 0.0 ! ! A17 A(1,8,10) 109.6111 -DE/DX = 0.0 ! ! A18 A(1,8,11) 110.8819 -DE/DX = 0.0 ! ! A19 A(9,8,10) 106.3332 -DE/DX = 0.0 ! ! A20 A(9,8,11) 110.0938 -DE/DX = 0.0 ! ! A21 A(10,8,11) 109.5376 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.6958 -DE/DX = 0.0 ! ! A23 A(8,11,13) 109.8255 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.5259 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.9431 -DE/DX = 0.0 ! ! A26 A(12,11,14) 110.0269 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6058 -DE/DX = 0.0 ! ! A28 A(7,14,11) 123.4038 -DE/DX = 0.0 ! ! A29 A(11,14,15) 114.9294 -DE/DX = 0.0 ! ! A30 L(7,14,15,11,-1) 238.3333 -DE/DX = 0.0 ! ! A31 L(7,14,15,11,-2) 180.937 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.9739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -162.0281 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 76.858 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.6198 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.4344 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -166.5483 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -167.0708 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 76.8749 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -44.239 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 60.4555 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) 177.1927 -DE/DX = 0.0 ! ! D12 D(2,1,8,11) -61.7493 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -56.2842 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 60.453 -DE/DX = 0.0 ! ! D15 D(3,1,8,11) -178.489 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -178.4894 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -61.7522 -DE/DX = 0.0 ! ! D18 D(4,1,8,11) 59.3058 -DE/DX = 0.0 ! ! D19 D(1,4,7,14) 15.9588 -DE/DX = 0.0 ! ! D20 D(1,4,7,16) -164.9376 -DE/DX = 0.0 ! ! D21 D(5,4,7,14) 138.6062 -DE/DX = 0.0 ! ! D22 D(5,4,7,16) -42.2901 -DE/DX = 0.0 ! ! D23 D(6,4,7,14) -105.8499 -DE/DX = 0.0 ! ! D24 D(6,4,7,16) 73.2538 -DE/DX = 0.0 ! ! D25 D(4,7,14,11) -1.4813 -DE/DX = 0.0 ! ! D26 D(16,7,14,11) 179.4736 -DE/DX = 0.0 ! ! D27 D(1,8,11,12) -167.0191 -DE/DX = 0.0 ! ! D28 D(1,8,11,13) 76.9287 -DE/DX = 0.0 ! ! D29 D(1,8,11,14) -44.1822 -DE/DX = 0.0 ! ! D30 D(9,8,11,12) 70.6696 -DE/DX = 0.0 ! ! D31 D(9,8,11,13) -45.3826 -DE/DX = 0.0 ! ! D32 D(9,8,11,14) -166.4935 -DE/DX = 0.0 ! ! D33 D(10,8,11,12) -45.9177 -DE/DX = 0.0 ! ! D34 D(10,8,11,13) -161.9699 -DE/DX = 0.0 ! ! D35 D(10,8,11,14) 76.9192 -DE/DX = 0.0 ! ! D36 D(8,11,14,7) 15.8987 -DE/DX = 0.0 ! ! D37 D(8,11,14,15) -165.0383 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 138.5497 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -42.3873 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) -105.907 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 73.156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085024 2.240991 0.019815 2 1 0 -2.876276 2.715530 -0.958347 3 1 0 -4.171349 2.041389 0.042841 4 6 0 -2.303202 0.921942 0.128586 5 1 0 -2.416605 0.342213 -0.808683 6 1 0 -2.738675 0.291054 0.931979 7 6 0 -0.848202 1.139171 0.425756 8 6 0 -2.696750 3.201803 1.151685 9 1 0 -3.283551 4.135061 1.079846 10 1 0 -2.952261 2.747801 2.128503 11 6 0 -1.193239 3.518792 1.109699 12 1 0 -0.889639 4.014271 2.052912 13 1 0 -0.984947 4.249991 0.300272 14 6 0 -0.354095 2.296170 0.878151 15 1 0 0.705970 2.420082 1.091812 16 1 0 -0.211555 0.271984 0.259976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107051 0.000000 3 H 1.104751 1.770327 0.000000 4 C 1.537195 2.174119 2.179562 0.000000 5 H 2.176821 2.422051 2.586778 1.107890 0.000000 6 H 2.180426 3.077393 2.430390 1.110449 1.770946 7 C 2.526295 2.917830 3.464669 1.500840 2.149155 8 C 1.534616 2.172769 2.179574 2.529700 3.478330 9 H 2.179583 2.516977 2.499406 3.491435 4.324793 10 H 2.172797 3.087953 2.516979 2.784727 3.834167 11 C 2.529718 2.784719 3.491425 2.989688 3.907361 12 H 3.478178 3.834206 4.324613 3.906877 4.899425 13 H 2.919771 2.741500 3.885532 3.583739 4.306989 14 C 2.863172 3.148012 3.915876 2.499873 3.304134 15 H 3.943715 4.137987 5.003199 3.496762 4.204748 16 H 3.491631 3.815228 4.342570 2.194241 2.451369 6 7 8 9 10 6 H 0.000000 7 C 2.132944 0.000000 8 C 2.919331 2.863312 0.000000 9 H 3.885248 3.915880 1.104748 0.000000 10 H 2.740966 3.148666 1.107057 1.770290 0.000000 11 C 3.583051 2.499885 1.537137 2.179469 2.174063 12 H 4.305551 3.303869 2.176687 2.586941 2.421584 13 H 4.375820 3.116352 2.180338 2.429923 3.077228 14 C 3.116025 1.336956 2.526465 3.464666 2.918529 15 H 4.052640 2.121278 3.491873 4.342531 3.816383 16 H 2.615011 1.088492 3.944006 5.003270 4.139146 11 12 13 14 15 11 C 0.000000 12 H 1.107846 0.000000 13 H 1.110500 1.770988 0.000000 14 C 1.500860 2.149126 2.132917 0.000000 15 H 2.194192 2.451758 2.614250 1.088460 0.000000 16 H 3.496784 4.204656 4.052691 2.121270 2.479543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700502 1.194069 0.312168 2 1 0 0.616028 1.219195 1.415705 3 1 0 1.248597 2.108193 0.021576 4 6 0 1.490468 -0.053616 -0.114687 5 1 0 2.394751 -0.157280 0.516935 6 1 0 1.857866 0.070835 -1.155180 7 6 0 0.667629 -1.306791 -0.043905 8 6 0 -0.701531 1.193646 -0.311811 9 1 0 -1.250453 2.107084 -0.020636 10 1 0 -0.617113 1.219610 -1.415340 11 6 0 -1.490448 -0.054933 0.114161 12 1 0 -2.394077 -0.159374 -0.518192 13 1 0 -1.858781 0.069029 1.154437 14 6 0 -0.666435 -1.307394 0.043985 15 1 0 -1.235798 -2.234115 0.085923 16 1 0 1.237868 -2.233063 -0.084693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108931 4.5414912 2.5446779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94374 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48658 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245244 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867559 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867477 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860935 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156653 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860945 0.000000 0.000000 0.000000 14 C 0.000000 4.156648 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867975 Mulliken charges: 1 1 C -0.245244 2 H 0.132441 3 H 0.122036 4 C -0.256178 5 H 0.132523 6 H 0.139065 7 C -0.156653 8 C -0.245272 9 H 0.122040 10 H 0.132435 11 C -0.256182 12 H 0.132533 13 H 0.139055 14 C -0.156648 15 H 0.132024 16 H 0.132025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009233 4 C 0.015410 7 C -0.024628 8 C 0.009203 11 C 0.015406 14 C -0.024624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3718 Z= 0.0005 Tot= 0.3718 N-N= 1.464409662427D+02 E-N=-2.509568311056D+02 KE=-2.116773823186D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|XZ9215|22-Jan-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||T itle Card Required||0,1|C,-3.0850237218,2.2409912233,0.0198150999|H,-2 .876276398,2.7155295625,-0.9583466417|H,-4.1713494846,2.0413886419,0.0 428406099|C,-2.3032017803,0.9219417668,0.1285861722|H,-2.4166051096,0. 342212851,-0.8086829033|H,-2.7386747514,0.2910535856,0.9319790901|C,-0 .8482022871,1.1391707802,0.4257558174|C,-2.6967500658,3.2018029946,1.1 516854847|H,-3.2835510407,4.1350614352,1.0798461509|H,-2.9522606273,2. 7478005587,2.1285027985|C,-1.1932388568,3.5187924166,1.1096986995|H,-0 .8896385769,4.0142705609,2.052912194|H,-0.9849467816,4.2499913447,0.30 02715375|C,-0.3540952499,2.2961700781,0.8781505462|H,0.7059703055,2.42 0082398,1.091812463|H,-0.2115553637,0.2719835819,0.2599762311||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=3.588e-009|RMSF=1.274e- 005|Dipole=-0.1338544,0.0588303,-0.0039978|PG=C01 [X(C6H10)]||@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:58:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0850237218,2.2409912233,0.0198150999 H,0,-2.876276398,2.7155295625,-0.9583466417 H,0,-4.1713494846,2.0413886419,0.0428406099 C,0,-2.3032017803,0.9219417668,0.1285861722 H,0,-2.4166051096,0.342212851,-0.8086829033 H,0,-2.7386747514,0.2910535856,0.9319790901 C,0,-0.8482022871,1.1391707802,0.4257558174 C,0,-2.6967500658,3.2018029946,1.1516854847 H,0,-3.2835510407,4.1350614352,1.0798461509 H,0,-2.9522606273,2.7478005587,2.1285027985 C,0,-1.1932388568,3.5187924166,1.1096986995 H,0,-0.8896385769,4.0142705609,2.052912194 H,0,-0.9849467816,4.2499913447,0.3002715375 C,0,-0.3540952499,2.2961700781,0.8781505462 H,0,0.7059703055,2.420082398,1.091812463 H,0,-0.2115553637,0.2719835819,0.2599762311 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1048 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5372 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5346 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1104 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(7,14) 1.337 calculate D2E/DX2 analytically ! ! R9 R(7,16) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1047 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5371 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1078 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.5009 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3366 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.5384 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.6093 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0969 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.2757 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 110.8775 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6998 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.8313 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 112.5122 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9401 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 110.028 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 108.6122 calculate D2E/DX2 analytically ! ! A13 A(4,7,14) 123.4043 calculate D2E/DX2 analytically ! ! A14 A(4,7,16) 114.9329 calculate D2E/DX2 analytically ! ! A15 A(14,7,16) 121.6565 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 110.2766 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 109.6111 calculate D2E/DX2 analytically ! ! A18 A(1,8,11) 110.8819 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 106.3332 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 110.0938 calculate D2E/DX2 analytically ! ! A21 A(10,8,11) 109.5376 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 109.6958 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 109.8255 calculate D2E/DX2 analytically ! ! A24 A(8,11,14) 112.5259 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 105.9431 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 110.0269 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.6058 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 123.4038 calculate D2E/DX2 analytically ! ! A29 A(11,14,15) 114.9294 calculate D2E/DX2 analytically ! ! A30 L(7,14,15,11,-1) 238.3333 calculate D2E/DX2 analytically ! ! A31 L(7,14,15,11,-2) 180.937 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -45.9739 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -162.0281 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 76.858 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.6198 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -45.4344 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -166.5483 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -167.0708 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 76.8749 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) -44.239 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 60.4555 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) 177.1927 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,11) -61.7493 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -56.2842 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 60.453 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,11) -178.489 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -178.4894 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -61.7522 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,11) 59.3058 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,14) 15.9588 calculate D2E/DX2 analytically ! ! D20 D(1,4,7,16) -164.9376 calculate D2E/DX2 analytically ! ! D21 D(5,4,7,14) 138.6062 calculate D2E/DX2 analytically ! ! D22 D(5,4,7,16) -42.2901 calculate D2E/DX2 analytically ! ! D23 D(6,4,7,14) -105.8499 calculate D2E/DX2 analytically ! ! D24 D(6,4,7,16) 73.2538 calculate D2E/DX2 analytically ! ! D25 D(4,7,14,11) -1.4813 calculate D2E/DX2 analytically ! ! D26 D(16,7,14,11) 179.4736 calculate D2E/DX2 analytically ! ! D27 D(1,8,11,12) -167.0191 calculate D2E/DX2 analytically ! ! D28 D(1,8,11,13) 76.9287 calculate D2E/DX2 analytically ! ! D29 D(1,8,11,14) -44.1822 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,12) 70.6696 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,13) -45.3826 calculate D2E/DX2 analytically ! ! D32 D(9,8,11,14) -166.4935 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,12) -45.9177 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,13) -161.9699 calculate D2E/DX2 analytically ! ! D35 D(10,8,11,14) 76.9192 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,7) 15.8987 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,15) -165.0383 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) 138.5497 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -42.3873 calculate D2E/DX2 analytically ! ! D40 D(13,11,14,7) -105.907 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,15) 73.156 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 -3.085024 2.240991 0.019815 2 1 0 -2.876276 2.715530 -0.958347 3 1 0 -4.171349 2.041389 0.042841 4 6 0 -2.303202 0.921942 0.128586 5 1 0 -2.416605 0.342213 -0.808683 6 1 0 -2.738675 0.291054 0.931979 7 6 0 -0.848202 1.139171 0.425756 8 6 0 -2.696750 3.201803 1.151685 9 1 0 -3.283551 4.135061 1.079846 10 1 0 -2.952261 2.747801 2.128503 11 6 0 -1.193239 3.518792 1.109699 12 1 0 -0.889639 4.014271 2.052912 13 1 0 -0.984947 4.249991 0.300272 14 6 0 -0.354095 2.296170 0.878151 15 1 0 0.705970 2.420082 1.091812 16 1 0 -0.211555 0.271984 0.259976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107051 0.000000 3 H 1.104751 1.770327 0.000000 4 C 1.537195 2.174119 2.179562 0.000000 5 H 2.176821 2.422051 2.586778 1.107890 0.000000 6 H 2.180426 3.077393 2.430390 1.110449 1.770946 7 C 2.526295 2.917830 3.464669 1.500840 2.149155 8 C 1.534616 2.172769 2.179574 2.529700 3.478330 9 H 2.179583 2.516977 2.499406 3.491435 4.324793 10 H 2.172797 3.087953 2.516979 2.784727 3.834167 11 C 2.529718 2.784719 3.491425 2.989688 3.907361 12 H 3.478178 3.834206 4.324613 3.906877 4.899425 13 H 2.919771 2.741500 3.885532 3.583739 4.306989 14 C 2.863172 3.148012 3.915876 2.499873 3.304134 15 H 3.943715 4.137987 5.003199 3.496762 4.204748 16 H 3.491631 3.815228 4.342570 2.194241 2.451369 6 7 8 9 10 6 H 0.000000 7 C 2.132944 0.000000 8 C 2.919331 2.863312 0.000000 9 H 3.885248 3.915880 1.104748 0.000000 10 H 2.740966 3.148666 1.107057 1.770290 0.000000 11 C 3.583051 2.499885 1.537137 2.179469 2.174063 12 H 4.305551 3.303869 2.176687 2.586941 2.421584 13 H 4.375820 3.116352 2.180338 2.429923 3.077228 14 C 3.116025 1.336956 2.526465 3.464666 2.918529 15 H 4.052640 2.121278 3.491873 4.342531 3.816383 16 H 2.615011 1.088492 3.944006 5.003270 4.139146 11 12 13 14 15 11 C 0.000000 12 H 1.107846 0.000000 13 H 1.110500 1.770988 0.000000 14 C 1.500860 2.149126 2.132917 0.000000 15 H 2.194192 2.451758 2.614250 1.088460 0.000000 16 H 3.496784 4.204656 4.052691 2.121270 2.479543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700502 1.194069 0.312168 2 1 0 0.616028 1.219195 1.415705 3 1 0 1.248597 2.108193 0.021576 4 6 0 1.490468 -0.053616 -0.114687 5 1 0 2.394751 -0.157280 0.516935 6 1 0 1.857866 0.070835 -1.155180 7 6 0 0.667629 -1.306791 -0.043905 8 6 0 -0.701531 1.193646 -0.311811 9 1 0 -1.250453 2.107084 -0.020636 10 1 0 -0.617113 1.219610 -1.415340 11 6 0 -1.490448 -0.054933 0.114161 12 1 0 -2.394077 -0.159374 -0.518192 13 1 0 -1.858781 0.069029 1.154437 14 6 0 -0.666435 -1.307394 0.043985 15 1 0 -1.235798 -2.234115 0.085923 16 1 0 1.237868 -2.233063 -0.084693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108931 4.5414912 2.5446779 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4409662427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 1\cyclohaxene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618505114355E-02 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07418 -0.94992 -0.94374 -0.78956 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48658 -0.47826 -0.47266 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40131 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245244 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867559 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877964 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256178 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867477 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860935 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156653 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245272 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867565 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867467 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860945 0.000000 0.000000 0.000000 14 C 0.000000 4.156648 0.000000 0.000000 15 H 0.000000 0.000000 0.867976 0.000000 16 H 0.000000 0.000000 0.000000 0.867975 Mulliken charges: 1 1 C -0.245244 2 H 0.132441 3 H 0.122036 4 C -0.256178 5 H 0.132523 6 H 0.139065 7 C -0.156653 8 C -0.245272 9 H 0.122040 10 H 0.132435 11 C -0.256182 12 H 0.132533 13 H 0.139055 14 C -0.156648 15 H 0.132024 16 H 0.132025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009233 4 C 0.015410 7 C -0.024628 8 C 0.009203 11 C 0.015406 14 C -0.024624 APT charges: 1 1 C -0.217267 2 H 0.117538 3 H 0.113935 4 C -0.292103 5 H 0.134497 6 H 0.132892 7 C -0.129150 8 C -0.217300 9 H 0.113940 10 H 0.117538 11 C -0.292140 12 H 0.134518 13 H 0.132871 14 C -0.129117 15 H 0.139659 16 H 0.139661 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014206 4 C -0.024713 7 C 0.010511 8 C 0.014177 11 C -0.024751 14 C 0.010542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3718 Z= 0.0005 Tot= 0.3718 N-N= 1.464409662427D+02 E-N=-2.509568311073D+02 KE=-2.116773823134D+01 Exact polarizability: 59.565 0.008 39.692 -2.191 -0.004 28.853 Approx polarizability: 42.261 0.006 26.401 -1.781 -0.003 20.191 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 --- -3.8437 -1.6576 -0.0659 0.0119 0.0365 3.2177 Low frequencies --- 119.2328 243.5956 343.2371 Diagonal vibrational polarizability: 3.6284882 1.9677722 6.5566664 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.2328 243.5956 343.2371 Red. masses -- 1.7420 1.7372 1.8422 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8577 0.2428 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 2 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 3 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 0.01 0.01 0.05 4 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 5 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 6 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.16 7 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 8 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 9 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 10 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 11 6 0.02 0.01 0.14 0.01 0.04 0.05 0.05 0.01 0.04 12 1 -0.15 0.05 0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 13 1 0.30 0.02 0.24 0.12 0.15 0.08 0.35 -0.07 0.17 14 6 -0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 15 1 -0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 16 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 4 5 6 A A A Frequencies -- 469.4576 480.1001 672.1841 Red. masses -- 2.7741 4.2419 1.7004 Frc consts -- 0.3602 0.5761 0.4527 IR Inten -- 7.2758 0.2504 43.5181 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 2 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 3 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 4 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 5 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 6 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 7 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 8 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 9 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 10 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 11 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 12 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 13 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 14 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 15 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 16 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 7 8 9 A A A Frequencies -- 763.9244 806.1465 918.4985 Red. masses -- 1.3114 1.3467 2.3141 Frc consts -- 0.4509 0.5156 1.1503 IR Inten -- 31.2708 6.5345 18.5002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 2 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 3 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 4 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 5 1 -0.13 -0.08 0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 6 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 7 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 8 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 9 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 10 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 11 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 12 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 13 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.06 -0.03 14 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 15 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 16 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 10 11 12 A A A Frequencies -- 929.1654 942.4243 960.6805 Red. masses -- 1.6645 1.5034 1.9427 Frc consts -- 0.8467 0.7867 1.0564 IR Inten -- 5.9384 4.4477 0.6177 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.03 0.02 0.01 -0.05 -0.07 -0.10 -0.05 2 1 -0.05 -0.20 -0.02 -0.34 0.02 -0.06 0.02 -0.07 -0.02 3 1 0.11 0.14 0.29 0.13 -0.01 0.14 -0.15 -0.05 -0.12 4 6 0.08 -0.03 0.03 0.03 0.00 0.11 -0.09 0.04 -0.01 5 1 0.15 0.03 -0.09 0.22 -0.03 -0.22 -0.15 0.23 0.14 6 1 -0.05 -0.20 -0.04 -0.32 0.10 -0.03 0.02 -0.12 0.01 7 6 0.01 -0.05 0.06 -0.02 0.01 -0.08 0.00 0.05 0.11 8 6 -0.07 0.10 0.03 0.02 -0.01 -0.05 0.07 -0.10 0.05 9 1 -0.11 0.14 -0.29 0.13 0.01 0.14 0.15 -0.05 0.12 10 1 0.05 -0.20 0.02 -0.34 -0.02 -0.06 -0.02 -0.07 0.02 11 6 -0.08 -0.03 -0.03 0.03 0.00 0.11 0.09 0.04 0.01 12 1 -0.15 0.03 0.09 0.22 0.03 -0.22 0.16 0.23 -0.14 13 1 0.05 -0.20 0.04 -0.32 -0.10 -0.03 -0.02 -0.12 -0.01 14 6 -0.01 -0.05 -0.06 -0.02 -0.01 -0.08 0.00 0.05 -0.11 15 1 0.05 -0.06 0.48 0.00 0.00 0.34 -0.01 0.09 0.54 16 1 -0.05 -0.06 -0.48 0.00 0.00 0.34 0.01 0.09 -0.54 13 14 15 A A A Frequencies -- 995.0094 1027.9280 1071.6819 Red. masses -- 1.9164 2.1214 2.0041 Frc consts -- 1.1179 1.3207 1.3561 IR Inten -- 15.7974 9.1633 0.9066 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.02 -0.06 -0.01 -0.03 0.02 0.02 0.12 2 1 -0.04 0.05 -0.02 0.03 0.02 -0.01 0.08 0.28 0.08 3 1 0.41 -0.30 -0.05 -0.36 0.17 -0.09 0.01 -0.04 -0.13 4 6 -0.14 0.02 0.02 0.10 0.10 0.01 0.05 0.01 -0.11 5 1 -0.15 0.01 0.09 0.13 0.42 -0.02 -0.09 -0.30 0.07 6 1 -0.04 0.03 0.03 0.05 0.17 0.01 0.29 0.33 0.06 7 6 0.05 0.08 0.00 0.04 -0.15 -0.03 0.02 -0.05 0.11 8 6 0.05 0.10 -0.02 0.06 -0.02 0.03 -0.02 0.02 -0.12 9 1 0.41 0.30 -0.05 0.35 0.17 0.09 -0.01 -0.04 0.13 10 1 -0.04 -0.05 -0.02 -0.03 0.02 0.01 -0.08 0.28 -0.08 11 6 -0.14 -0.02 0.02 -0.10 0.10 -0.01 -0.05 0.01 0.11 12 1 -0.15 -0.01 0.09 -0.13 0.42 0.02 0.09 -0.30 -0.07 13 1 -0.04 -0.03 0.03 -0.05 0.17 -0.01 -0.29 0.33 -0.06 14 6 0.05 -0.08 0.00 -0.04 -0.15 0.03 -0.02 -0.05 -0.11 15 1 0.32 -0.23 -0.03 -0.24 -0.01 -0.03 -0.01 -0.04 0.21 16 1 0.32 0.23 -0.03 0.24 -0.01 0.03 0.01 -0.04 -0.21 16 17 18 A A A Frequencies -- 1108.9157 1122.2719 1156.1709 Red. masses -- 1.1195 1.2309 1.1446 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2218 1.7858 0.9631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 2 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 0.17 -0.19 -0.01 3 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 4 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 5 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 6 1 0.08 0.46 0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 7 6 0.00 -0.02 0.05 0.01 0.00 -0.01 0.03 0.03 0.01 8 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 9 1 0.13 0.07 0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 10 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 0.17 0.19 -0.01 11 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 12 1 -0.03 0.35 -0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 13 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 14 6 0.00 0.02 0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 15 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 16 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 19 20 21 A A A Frequencies -- 1168.7538 1184.4695 1193.3066 Red. masses -- 1.2397 1.4375 1.3886 Frc consts -- 0.9977 1.1883 1.1650 IR Inten -- 0.1096 1.4552 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 2 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 3 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 4 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 5 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 6 1 -0.02 -0.26 -0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 7 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 8 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 9 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 10 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 11 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 12 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 13 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 14 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 15 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 16 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 22 23 24 A A A Frequencies -- 1226.0169 1268.1596 1269.7225 Red. masses -- 1.0651 1.0977 1.1220 Frc consts -- 0.9433 1.0401 1.0658 IR Inten -- 0.9951 58.6838 0.0138 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 3 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 -0.07 0.03 -0.07 4 6 -0.02 0.00 0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 5 1 0.01 0.31 0.03 -0.26 -0.04 0.41 0.25 0.04 -0.41 6 1 0.03 0.23 0.06 -0.45 0.03 -0.18 0.46 -0.04 0.18 7 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.18 -0.10 -0.02 0.01 0.03 -0.07 0.07 0.03 0.07 10 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 11 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 12 1 -0.01 0.31 -0.03 -0.26 0.04 0.42 -0.25 0.04 0.40 13 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.18 -0.45 -0.04 -0.18 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 16 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.5270 1289.0035 1293.2500 Red. masses -- 2.0734 1.1008 1.2393 Frc consts -- 2.0125 1.0776 1.2212 IR Inten -- 0.0406 19.3882 8.7653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 2 1 0.33 -0.25 0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 3 1 0.09 -0.10 -0.11 0.04 0.10 0.48 -0.11 0.15 0.41 4 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 5 1 0.10 -0.09 -0.12 0.04 -0.02 -0.07 -0.03 -0.10 0.04 6 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 7 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 8 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 9 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 -0.11 -0.15 0.41 10 1 -0.33 -0.24 -0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 11 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 12 1 -0.10 -0.09 0.12 -0.04 -0.02 0.07 -0.03 0.10 0.04 13 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 14 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 15 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 16 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1308.1692 1323.8254 1344.8316 Red. masses -- 1.8250 1.2997 1.7430 Frc consts -- 1.8401 1.3420 1.8573 IR Inten -- 11.6237 4.0160 25.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 2 1 0.37 0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 3 1 0.28 -0.04 0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 4 6 0.02 -0.14 -0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 5 1 0.01 0.21 0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 6 1 -0.05 0.26 0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 7 6 0.01 0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 8 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 0.08 -0.01 0.01 9 1 0.28 0.04 0.34 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 10 1 0.37 -0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 11 6 0.02 0.14 -0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 12 1 0.01 -0.21 0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 13 1 -0.05 -0.26 0.02 0.00 -0.24 0.02 -0.02 -0.31 0.03 14 6 0.01 -0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 15 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 16 1 0.05 0.06 -0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 31 32 33 A A A Frequencies -- 1354.3336 1801.1429 2663.6812 Red. masses -- 2.0041 9.2584 1.0776 Frc consts -- 2.1658 17.6963 4.5048 IR Inten -- 1.0904 0.6446 1.3279 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 2 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 3 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.23 0.06 4 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 5 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.29 0.03 -0.18 6 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.15 0.05 -0.37 7 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 8 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 9 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 10 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.37 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 12 1 -0.05 -0.13 0.05 0.03 -0.19 -0.06 0.29 0.03 0.18 13 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.16 0.05 0.38 14 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 15 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 16 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 2665.6212 2678.0160 2686.5297 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6340 IR Inten -- 26.3878 10.3504 77.8601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 2 1 0.01 -0.01 -0.24 -0.02 0.03 0.39 0.02 -0.03 -0.39 3 1 0.10 0.17 -0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 4 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 5 1 0.35 -0.03 0.22 0.28 -0.03 0.18 -0.21 0.02 -0.13 6 1 -0.18 -0.06 0.44 -0.12 -0.04 0.29 0.08 0.02 -0.17 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 9 1 0.10 -0.17 -0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 10 1 0.01 0.01 -0.23 0.02 0.03 -0.39 0.02 0.03 -0.39 11 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.01 0.01 0.02 12 1 0.35 0.03 0.21 -0.28 -0.03 -0.18 -0.21 -0.02 -0.13 13 1 -0.18 0.06 0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.18 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 16 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 2738.6766 2740.1182 2743.7067 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6335 IR Inten -- 57.7101 2.5126 25.2843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 2 1 0.00 0.00 0.05 0.00 0.00 0.01 -0.04 0.00 0.46 3 1 0.05 0.09 -0.03 -0.02 -0.04 0.01 0.27 0.44 -0.15 4 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 1 0.41 -0.05 0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 6 1 0.15 0.06 -0.44 -0.15 -0.06 0.45 -0.01 0.00 0.04 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 9 1 0.05 -0.09 -0.03 0.02 -0.04 -0.01 -0.27 0.44 0.15 10 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 11 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 12 1 0.41 0.05 0.30 0.41 0.05 0.30 0.00 0.00 0.00 13 1 0.15 -0.06 -0.44 0.15 -0.06 -0.44 0.01 0.00 -0.04 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 16 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 40 41 42 A A A Frequencies -- 2745.8827 2747.7343 2759.6567 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7372 4.6935 4.8329 IR Inten -- 83.2436 25.6754 48.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.17 -0.04 0.01 0.51 0.00 0.00 0.02 3 1 -0.07 -0.12 0.04 0.21 0.35 -0.12 0.01 0.02 -0.01 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 5 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 -0.01 0.05 6 1 0.00 0.00 0.00 -0.04 -0.01 0.10 0.02 0.01 -0.06 7 6 0.03 -0.04 0.00 0.01 -0.01 0.00 -0.03 0.05 0.00 8 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 9 1 -0.07 0.12 0.04 0.21 -0.35 -0.12 -0.01 0.02 0.01 10 1 0.01 0.00 -0.17 -0.04 -0.01 0.51 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 12 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 -0.01 -0.05 13 1 0.00 0.00 0.00 -0.04 0.01 0.10 -0.02 0.01 0.06 14 6 0.03 0.04 0.00 0.01 0.01 0.00 0.03 0.05 0.00 15 1 -0.35 -0.56 0.03 -0.11 -0.18 0.01 -0.37 -0.59 0.03 16 1 -0.36 0.57 0.02 -0.11 0.18 0.01 0.37 -0.59 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.09958 397.38957 709.22187 X 1.00000 0.00018 -0.00246 Y -0.00018 1.00000 -0.00002 Z 0.00246 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21796 0.12213 Rotational constants (GHZ): 4.71089 4.54149 2.54468 Zero-point vibrational energy 356539.6 (Joules/Mol) 85.21500 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.55 350.48 493.84 675.44 690.76 (Kelvin) 967.12 1099.12 1159.86 1321.51 1336.86 1355.94 1382.20 1431.59 1478.96 1541.91 1595.48 1614.70 1663.47 1681.57 1704.19 1716.90 1763.96 1824.60 1826.85 1846.71 1854.59 1860.70 1882.16 1904.69 1934.91 1948.58 2591.44 3832.44 3835.23 3853.06 3865.31 3940.34 3942.41 3947.58 3950.71 3953.37 3970.53 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142439 Thermal correction to Gibbs Free Energy= 0.106831 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.789 21.906 74.944 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.632 Vibration 1 0.609 1.933 3.113 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.726474D-49 -49.138780 -113.146222 Total V=0 0.210948D+14 13.324175 30.680046 Vib (Bot) 0.211311D-61 -61.675079 -142.012117 Vib (Bot) 1 0.171424D+01 0.234072 0.538971 Vib (Bot) 2 0.803617D+00 -0.094951 -0.218633 Vib (Bot) 3 0.539872D+00 -0.267710 -0.616424 Vib (Bot) 4 0.359460D+00 -0.444349 -1.023152 Vib (Bot) 5 0.348328D+00 -0.458012 -1.054611 Vib (V=0) 0.613586D+01 0.787876 1.814151 Vib (V=0) 1 0.228567D+01 0.359014 0.826660 Vib (V=0) 2 0.144647D+01 0.160309 0.369124 Vib (V=0) 3 0.123584D+01 0.091962 0.211751 Vib (V=0) 4 0.111580D+01 0.047587 0.109573 Vib (V=0) 5 0.110937D+01 0.045077 0.103793 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117626D+06 5.070502 11.675261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007580 -0.000014857 0.000005532 2 1 0.000003095 0.000000990 0.000002961 3 1 0.000011984 -0.000005184 0.000005697 4 6 0.000002430 0.000009853 -0.000029140 5 1 -0.000014475 0.000003415 0.000001803 6 1 -0.000003039 0.000000070 0.000011412 7 6 -0.000001746 0.000010907 -0.000009403 8 6 -0.000007579 -0.000013128 0.000006452 9 1 0.000004854 -0.000003292 -0.000007697 10 1 -0.000001453 -0.000008613 -0.000006434 11 6 0.000024626 0.000000982 0.000001420 12 1 0.000002049 0.000021018 0.000014940 13 1 0.000001408 -0.000008224 0.000004673 14 6 -0.000039822 0.000014918 -0.000029232 15 1 0.000019014 0.000009159 0.000014100 16 1 -0.000008926 -0.000018011 0.000012915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039822 RMS 0.000012738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034280 RMS 0.000008629 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 --- 0.00116 0.00302 0.00739 0.01605 0.02243 Eigenvalues --- 0.02909 0.03085 0.03132 0.03364 0.03394 Eigenvalues --- 0.03541 0.03983 0.04503 0.06197 0.06696 Eigenvalues --- 0.06832 0.07626 0.07647 0.07901 0.09499 Eigenvalues --- 0.09598 0.10805 0.10837 0.14158 0.15273 Eigenvalues --- 0.15914 0.24479 0.24790 0.25354 0.25397 Eigenvalues --- 0.25456 0.25485 0.25961 0.27122 0.27347 Eigenvalues --- 0.27978 0.32260 0.36328 0.36629 0.38201 Eigenvalues --- 0.43744 0.71717 Angle between quadratic step and forces= 75.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039086 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R2 2.08768 -0.00001 0.00000 -0.00003 -0.00003 2.08765 R3 2.90488 -0.00003 0.00000 -0.00007 -0.00007 2.90481 R4 2.90000 -0.00001 0.00000 0.00000 0.00000 2.90000 R5 2.09361 0.00000 0.00000 -0.00002 -0.00002 2.09358 R6 2.09844 0.00001 0.00000 0.00007 0.00007 2.09851 R7 2.83618 -0.00001 0.00000 0.00000 0.00000 2.83618 R8 2.52648 0.00002 0.00000 0.00001 0.00001 2.52649 R9 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R10 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R11 2.09204 0.00000 0.00000 -0.00002 -0.00002 2.09202 R12 2.90477 0.00001 0.00000 0.00004 0.00004 2.90481 R13 2.09353 0.00002 0.00000 0.00006 0.00006 2.09358 R14 2.09854 -0.00001 0.00000 -0.00003 -0.00003 2.09851 R15 2.83622 -0.00001 0.00000 -0.00004 -0.00004 2.83618 R16 2.05689 0.00002 0.00000 0.00009 0.00009 2.05698 A1 1.85592 0.00000 0.00000 0.00007 0.00007 1.85599 A2 1.91181 0.00000 0.00000 0.00003 0.00003 1.91183 A3 1.91304 0.00000 0.00000 -0.00003 -0.00003 1.91302 A4 1.92155 -0.00001 0.00000 -0.00008 -0.00008 1.92148 A5 1.92467 0.00000 0.00000 -0.00003 -0.00003 1.92465 A6 1.93518 0.00001 0.00000 0.00003 0.00003 1.93521 A7 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A8 1.91692 0.00000 0.00000 -0.00008 -0.00008 1.91684 A9 1.96371 -0.00001 0.00000 0.00002 0.00002 1.96373 A10 1.84900 0.00000 0.00000 0.00000 0.00000 1.84901 A11 1.92035 0.00001 0.00000 0.00018 0.00018 1.92053 A12 1.89564 0.00000 0.00000 -0.00011 -0.00011 1.89553 A13 2.15381 0.00000 0.00000 0.00003 0.00003 2.15385 A14 2.00596 -0.00001 0.00000 -0.00013 -0.00013 2.00583 A15 2.12331 0.00001 0.00000 0.00009 0.00009 2.12340 A16 1.92469 -0.00001 0.00000 -0.00004 -0.00004 1.92465 A17 1.91307 -0.00001 0.00000 -0.00006 -0.00006 1.91302 A18 1.93525 0.00001 0.00000 -0.00004 -0.00004 1.93521 A19 1.85587 0.00001 0.00000 0.00013 0.00013 1.85599 A20 1.92150 -0.00001 0.00000 -0.00002 -0.00002 1.92148 A21 1.91179 0.00000 0.00000 0.00004 0.00004 1.91183 A22 1.91455 0.00000 0.00000 0.00005 0.00005 1.91460 A23 1.91682 0.00001 0.00000 0.00003 0.00003 1.91684 A24 1.96395 -0.00002 0.00000 -0.00021 -0.00021 1.96373 A25 1.84906 -0.00001 0.00000 -0.00005 -0.00005 1.84901 A26 1.92033 0.00002 0.00000 0.00020 0.00020 1.92053 A27 1.89553 0.00000 0.00000 0.00000 0.00000 1.89553 A28 2.15380 0.00001 0.00000 0.00004 0.00004 2.15385 A29 2.00590 -0.00001 0.00000 -0.00007 -0.00007 2.00583 A30 4.15970 -0.00001 0.00000 -0.00003 -0.00003 4.15967 A31 3.15795 -0.00001 0.00000 -0.00032 -0.00032 3.15763 D1 -0.80240 -0.00001 0.00000 0.00021 0.00021 -0.80218 D2 -2.82792 0.00000 0.00000 0.00027 0.00027 -2.82766 D3 1.34143 0.00001 0.00000 0.00045 0.00045 1.34187 D4 1.23255 0.00000 0.00000 0.00027 0.00027 1.23282 D5 -0.79298 0.00000 0.00000 0.00032 0.00032 -0.79266 D6 -2.90682 0.00001 0.00000 0.00050 0.00050 -2.90631 D7 -2.91594 -0.00001 0.00000 0.00021 0.00021 -2.91573 D8 1.34172 0.00000 0.00000 0.00026 0.00026 1.34198 D9 -0.77212 0.00000 0.00000 0.00044 0.00044 -0.77168 D10 1.05515 0.00000 0.00000 0.00006 0.00006 1.05520 D11 3.09260 0.00000 0.00000 0.00015 0.00015 3.09275 D12 -1.07773 0.00000 0.00000 0.00014 0.00014 -1.07759 D13 -0.98235 0.00000 0.00000 0.00000 0.00000 -0.98234 D14 1.05510 0.00000 0.00000 0.00010 0.00010 1.05520 D15 -3.11522 0.00000 0.00000 0.00009 0.00009 -3.11513 D16 -3.11523 0.00000 0.00000 0.00010 0.00010 -3.11513 D17 -1.07778 0.00000 0.00000 0.00019 0.00019 -1.07759 D18 1.03508 0.00001 0.00000 0.00018 0.00018 1.03526 D19 0.27853 0.00000 0.00000 -0.00061 -0.00061 0.27793 D20 -2.87870 -0.00001 0.00000 -0.00100 -0.00100 -2.87970 D21 2.41913 0.00000 0.00000 -0.00049 -0.00049 2.41865 D22 -0.73810 -0.00001 0.00000 -0.00088 -0.00088 -0.73898 D23 -1.84743 0.00001 0.00000 -0.00045 -0.00045 -1.84788 D24 1.27852 0.00000 0.00000 -0.00084 -0.00084 1.27768 D25 -0.02585 0.00000 0.00000 0.00015 0.00015 -0.02570 D26 3.13241 0.00001 0.00000 0.00057 0.00057 3.13297 D27 -2.91503 0.00000 0.00000 -0.00070 -0.00070 -2.91573 D28 1.34266 0.00000 0.00000 -0.00068 -0.00068 1.34198 D29 -0.77112 0.00000 0.00000 -0.00055 -0.00055 -0.77168 D30 1.23342 0.00000 0.00000 -0.00060 -0.00060 1.23282 D31 -0.79208 0.00000 0.00000 -0.00058 -0.00058 -0.79266 D32 -2.90586 0.00001 0.00000 -0.00046 -0.00046 -2.90632 D33 -0.80142 -0.00001 0.00000 -0.00077 -0.00077 -0.80218 D34 -2.82691 -0.00001 0.00000 -0.00075 -0.00075 -2.82766 D35 1.34249 0.00000 0.00000 -0.00062 -0.00062 1.34187 D36 0.27748 0.00000 0.00000 0.00044 0.00044 0.27793 D37 -2.88046 0.00000 0.00000 0.00076 0.00076 -2.87970 D38 2.41815 0.00000 0.00000 0.00050 0.00050 2.41865 D39 -0.73980 0.00000 0.00000 0.00082 0.00082 -0.73898 D40 -1.84843 0.00000 0.00000 0.00055 0.00055 -1.84788 D41 1.27681 0.00001 0.00000 0.00087 0.00087 1.27768 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-3.459732D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1048 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5346 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1079 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1104 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(7,14) 1.337 -DE/DX = 0.0 ! ! R9 R(7,16) 1.0885 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1047 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1071 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5371 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1078 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1105 -DE/DX = 0.0 ! ! R15 R(11,14) 1.5009 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3366 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5384 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.6093 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0969 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.2757 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.8775 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6998 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.8313 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.5122 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9401 -DE/DX = 0.0 ! ! A11 A(5,4,7) 110.028 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.6122 -DE/DX = 0.0 ! ! A13 A(4,7,14) 123.4043 -DE/DX = 0.0 ! ! A14 A(4,7,16) 114.9329 -DE/DX = 0.0 ! ! A15 A(14,7,16) 121.6565 -DE/DX = 0.0 ! ! A16 A(1,8,9) 110.2766 -DE/DX = 0.0 ! ! A17 A(1,8,10) 109.6111 -DE/DX = 0.0 ! ! A18 A(1,8,11) 110.8819 -DE/DX = 0.0 ! ! A19 A(9,8,10) 106.3332 -DE/DX = 0.0 ! ! A20 A(9,8,11) 110.0938 -DE/DX = 0.0 ! ! A21 A(10,8,11) 109.5376 -DE/DX = 0.0 ! ! A22 A(8,11,12) 109.6958 -DE/DX = 0.0 ! ! A23 A(8,11,13) 109.8255 -DE/DX = 0.0 ! ! A24 A(8,11,14) 112.5259 -DE/DX = 0.0 ! ! A25 A(12,11,13) 105.9431 -DE/DX = 0.0 ! ! A26 A(12,11,14) 110.0269 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.6058 -DE/DX = 0.0 ! ! A28 A(7,14,11) 123.4038 -DE/DX = 0.0 ! ! A29 A(11,14,15) 114.9294 -DE/DX = 0.0 ! ! A30 L(7,14,15,11,-1) 238.3333 -DE/DX = 0.0 ! ! A31 L(7,14,15,11,-2) 180.937 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -45.9739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -162.0281 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 76.858 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.6198 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -45.4344 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -166.5483 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -167.0708 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 76.8749 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -44.239 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 60.4555 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) 177.1927 -DE/DX = 0.0 ! ! D12 D(2,1,8,11) -61.7493 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -56.2842 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 60.453 -DE/DX = 0.0 ! ! D15 D(3,1,8,11) -178.489 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -178.4894 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -61.7522 -DE/DX = 0.0 ! ! D18 D(4,1,8,11) 59.3058 -DE/DX = 0.0 ! ! D19 D(1,4,7,14) 15.9588 -DE/DX = 0.0 ! ! D20 D(1,4,7,16) -164.9376 -DE/DX = 0.0 ! ! D21 D(5,4,7,14) 138.6062 -DE/DX = 0.0 ! ! D22 D(5,4,7,16) -42.2901 -DE/DX = 0.0 ! ! D23 D(6,4,7,14) -105.8499 -DE/DX = 0.0 ! ! D24 D(6,4,7,16) 73.2538 -DE/DX = 0.0 ! ! D25 D(4,7,14,11) -1.4813 -DE/DX = 0.0 ! ! D26 D(16,7,14,11) 179.4736 -DE/DX = 0.0 ! ! D27 D(1,8,11,12) -167.0191 -DE/DX = 0.0 ! ! D28 D(1,8,11,13) 76.9287 -DE/DX = 0.0 ! ! D29 D(1,8,11,14) -44.1822 -DE/DX = 0.0 ! ! D30 D(9,8,11,12) 70.6696 -DE/DX = 0.0 ! ! D31 D(9,8,11,13) -45.3826 -DE/DX = 0.0 ! ! D32 D(9,8,11,14) -166.4935 -DE/DX = 0.0 ! ! D33 D(10,8,11,12) -45.9177 -DE/DX = 0.0 ! ! D34 D(10,8,11,13) -161.9699 -DE/DX = 0.0 ! ! D35 D(10,8,11,14) 76.9192 -DE/DX = 0.0 ! ! D36 D(8,11,14,7) 15.8987 -DE/DX = 0.0 ! ! D37 D(8,11,14,15) -165.0383 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) 138.5497 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -42.3873 -DE/DX = 0.0 ! ! D40 D(13,11,14,7) -105.907 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) 73.156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|XZ9215|22-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-3.0850237218,2.2409912233,0.0198150999|H,-2.87 6276398,2.7155295625,-0.9583466417|H,-4.1713494846,2.0413886419,0.0428 406099|C,-2.3032017803,0.9219417668,0.1285861722|H,-2.4166051096,0.342 212851,-0.8086829033|H,-2.7386747514,0.2910535856,0.9319790901|C,-0.84 82022871,1.1391707802,0.4257558174|C,-2.6967500658,3.2018029946,1.1516 854847|H,-3.2835510407,4.1350614352,1.0798461509|H,-2.9522606273,2.747 8005587,2.1285027985|C,-1.1932388568,3.5187924166,1.1096986995|H,-0.88 96385769,4.0142705609,2.052912194|H,-0.9849467816,4.2499913447,0.30027 15375|C,-0.3540952499,2.2961700781,0.8781505462|H,0.7059703055,2.42008 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