Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.41796 0.60372 0. H -5.06128 1.10811 0.87365 H -6.48796 0.60373 0. C -4.90461 1.32967 -1.2574 H -5.26287 2.33792 -1.25838 H -5.25969 0.82414 -2.13106 C -4.90464 -0.84822 0. H -5.26101 -1.35251 0.87384 H -5.26162 -1.35272 -0.87346 C -3.36464 -0.84824 -0.00054 H -3.00833 -0.75376 -1.00504 C -3.36462 1.33209 -1.256 H -3.00612 0.46042 -1.76252 H -3.00887 2.20771 -1.75763 C -2.85261 1.32884 0.19639 H -3.63594 1.00621 0.85 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(1,7) 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(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,15) 2.2451 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.54 estimate D2E/DX2 ! ! R16 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 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(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(1,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(1,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4713 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(7,10,15) 103.1807 estimate D2E/DX2 ! ! A21 A(11,10,15) 85.4563 estimate D2E/DX2 ! ! A22 A(4,12,13) 109.4712 estimate D2E/DX2 ! ! A23 A(4,12,14) 109.4712 estimate D2E/DX2 ! ! A24 A(4,12,15) 109.4712 estimate D2E/DX2 ! ! A25 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A26 A(13,12,15) 109.4713 estimate D2E/DX2 ! ! A27 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A28 A(10,15,12) 80.9961 estimate D2E/DX2 ! ! A29 A(10,15,16) 66.0611 estimate D2E/DX2 ! ! A30 A(12,15,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 179.8889 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 179.8889 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 59.8889 estimate D2E/DX2 ! ! D9 D(7,1,4,12) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 59.9786 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 179.9786 estimate D2E/DX2 ! ! D12 D(2,1,7,10) -60.0215 estimate D2E/DX2 ! ! D13 D(3,1,7,8) -60.0214 estimate D2E/DX2 ! ! D14 D(3,1,7,9) 59.9786 estimate D2E/DX2 ! ! D15 D(3,1,7,10) 179.9786 estimate D2E/DX2 ! ! D16 D(4,1,7,8) 179.9786 estimate D2E/DX2 ! ! D17 D(4,1,7,9) -60.0214 estimate D2E/DX2 ! ! D18 D(4,1,7,10) 59.9786 estimate D2E/DX2 ! ! D19 D(1,4,12,13) 90.1973 estimate D2E/DX2 ! ! D20 D(1,4,12,14) -149.8027 estimate D2E/DX2 ! ! D21 D(1,4,12,15) -29.8027 estimate D2E/DX2 ! ! D22 D(5,4,12,13) -149.8027 estimate D2E/DX2 ! ! D23 D(5,4,12,14) -29.8027 estimate D2E/DX2 ! ! D24 D(5,4,12,15) 90.1973 estimate D2E/DX2 ! ! D25 D(6,4,12,13) -29.8027 estimate D2E/DX2 ! ! D26 D(6,4,12,14) 90.1973 estimate D2E/DX2 ! ! D27 D(6,4,12,15) -149.8027 estimate D2E/DX2 ! ! D28 D(1,7,10,11) -84.6188 estimate D2E/DX2 ! ! D29 D(1,7,10,15) 5.1807 estimate D2E/DX2 ! ! D30 D(8,7,10,11) 155.3812 estimate D2E/DX2 ! ! D31 D(8,7,10,15) -114.8193 estimate D2E/DX2 ! ! D32 D(9,7,10,11) 35.3812 estimate D2E/DX2 ! ! D33 D(9,7,10,15) 125.1807 estimate D2E/DX2 ! ! D34 D(7,10,15,12) -72.0446 estimate D2E/DX2 ! ! D35 D(7,10,15,16) 44.0339 estimate D2E/DX2 ! ! D36 D(11,10,15,12) 36.9101 estimate D2E/DX2 ! ! D37 D(11,10,15,16) 152.9886 estimate D2E/DX2 ! ! D38 D(4,12,15,10) 79.0112 estimate D2E/DX2 ! ! D39 D(4,12,15,16) 18.468 estimate D2E/DX2 ! ! D40 D(13,12,15,10) -40.9888 estimate D2E/DX2 ! ! D41 D(13,12,15,16) -101.532 estimate D2E/DX2 ! ! D42 D(14,12,15,10) -160.9888 estimate D2E/DX2 ! ! D43 D(14,12,15,16) 138.468 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.417957 0.603715 0.000000 2 1 0 -5.061284 1.108113 0.873652 3 1 0 -6.487957 0.603728 0.000000 4 6 0 -4.904614 1.329671 -1.257405 5 1 0 -5.262865 2.337915 -1.258384 6 1 0 -5.259689 0.824145 -2.131055 7 6 0 -4.904641 -0.848217 0.000000 8 1 0 -5.261006 -1.352506 0.873840 9 1 0 -5.261622 -1.352725 -0.873462 10 6 0 -3.364641 -0.848235 -0.000544 11 1 0 -3.008328 -0.753758 -1.005041 12 6 0 -3.364617 1.332091 -1.255998 13 1 0 -3.006118 0.460416 -1.762516 14 1 0 -3.008867 2.207709 -1.757629 15 6 0 -2.852605 1.328835 0.196391 16 1 0 -3.635938 1.006209 0.849999 --------------------------------------------------------------------- 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 2.469539 2.468154 1.070000 0.000000 6 H 2.148263 3.024610 2.469539 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 3.444313 8 H 2.148263 2.468712 2.468979 3.444314 4.262111 9 H 2.148263 3.024610 2.468713 2.733151 3.710659 10 C 2.514809 2.733151 3.444314 2.948643 3.916245 11 H 2.942643 3.348235 3.867905 2.828474 3.834783 12 C 2.514809 2.732078 3.444313 1.540000 2.148263 13 H 2.990646 3.404790 3.905151 2.148263 2.978601 14 H 3.386115 3.513569 4.214983 2.148263 2.312295 15 C 2.673087 2.320703 3.712160 2.514809 2.990646 16 H 2.014966 1.429180 3.003082 2.480991 2.977517 6 7 8 9 10 6 H 0.000000 7 C 2.732078 0.000000 8 H 3.710419 1.070000 0.000000 9 H 2.514021 1.070000 1.747303 0.000000 10 C 3.305623 1.540000 2.148263 2.148263 0.000000 11 H 2.970911 2.148263 2.993869 2.335253 1.070000 12 C 2.148263 2.950076 3.916575 3.309561 2.515947 13 H 2.312294 2.902304 3.914279 3.027407 2.223882 14 H 2.668314 4.002737 4.967081 4.305037 3.542982 15 C 3.386114 2.998162 3.667277 3.760148 2.245128 16 H 3.399470 2.402291 2.864429 3.343312 2.058152 11 12 13 14 15 11 H 0.000000 12 C 2.130889 0.000000 13 H 1.431080 1.070000 0.000000 14 H 3.055598 1.070000 1.747303 0.000000 15 C 2.409333 1.540000 2.148263 2.148263 0.000000 16 H 2.632974 2.148263 2.742224 2.938800 1.070000 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 -0.673638 0.964820 0.505127 2 1 0 -0.426123 0.633740 1.492053 3 1 0 -1.210208 1.888751 0.562954 4 6 0 0.618878 1.171733 -0.306161 5 1 0 1.226993 1.909753 0.173864 6 1 0 0.371282 1.500953 -1.293688 7 6 0 -1.550133 -0.095356 -0.187248 8 1 0 -2.448011 -0.239392 0.376640 9 1 0 -1.797959 0.235892 -1.174039 10 6 0 -0.777670 -1.424978 -0.270958 11 1 0 -0.151224 -1.419523 -1.138388 12 6 0 1.392517 -0.157381 -0.387023 13 1 0 1.080126 -0.699670 -1.254914 14 1 0 2.441507 0.043815 -0.450588 15 6 0 1.106003 -0.995576 0.872715 16 1 0 0.217878 -0.633892 1.347391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8477204 3.8567891 2.7883632 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 147.3265362121 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=895192. 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) = 0.309117308562 A.U. after 21 cycles NFock= 20 Conv=0.63D-08 -V/T= 1.0148 ********************************************************************** 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 -- -1.12390 -0.96170 -0.90717 -0.81342 -0.73550 Alpha occ. eigenvalues -- -0.68689 -0.60877 -0.58222 -0.54865 -0.50888 Alpha occ. eigenvalues -- -0.49523 -0.47525 -0.46340 -0.43363 -0.42857 Alpha occ. eigenvalues -- -0.34271 -0.32217 Alpha virt. eigenvalues -- -0.02428 0.04192 0.12674 0.13138 0.14254 Alpha virt. eigenvalues -- 0.15734 0.16662 0.18865 0.19846 0.20504 Alpha virt. eigenvalues -- 0.21196 0.21881 0.22539 0.22920 0.23512 Alpha virt. eigenvalues -- 0.24263 0.25219 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222798 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849868 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863406 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864409 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.458191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855244 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.943571 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.979566 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.483064 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.810381 0.000000 0.000000 0.000000 14 H 0.000000 0.820301 0.000000 0.000000 15 C 0.000000 0.000000 3.933417 0.000000 16 H 0.000000 0.000000 0.000000 0.947092 Mulliken charges: 1 1 C -0.222798 2 H 0.150132 3 H 0.134870 4 C -0.269576 5 H 0.136594 6 H 0.135591 7 C -0.458191 8 H 0.166014 9 H 0.144756 10 C 0.056429 11 H 0.020434 12 C -0.483064 13 H 0.189619 14 H 0.179699 15 C 0.066583 16 H 0.052908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062204 4 C 0.002609 7 C -0.147422 10 C 0.076863 12 C -0.113746 15 C 0.119491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1840 Y= 2.9849 Z= -1.9622 Tot= 3.7632 N-N= 1.473265362121D+02 E-N=-2.522737817056D+02 KE=-2.088494556454D+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 -0.009099629 -0.015689090 -0.028118896 2 1 -0.003865624 0.011058816 0.023040092 3 1 -0.019490145 0.000382380 0.002384384 4 6 0.006816050 -0.006917710 0.009888129 5 1 -0.008028904 0.017133721 -0.002678255 6 1 -0.008477752 -0.005051647 -0.016924726 7 6 0.040082426 -0.000845786 0.000718226 8 1 -0.006447598 -0.010438404 0.014739744 9 1 -0.010521703 -0.011646511 -0.012727877 10 6 -0.043675530 0.003381939 0.012169811 11 1 0.010991738 -0.027150288 -0.011028872 12 6 -0.006293513 0.022924432 0.050587100 13 1 0.014358353 -0.010464144 -0.019203117 14 1 0.011345976 0.012935111 -0.008710776 15 6 0.020472216 0.016683507 -0.041677902 16 1 0.011833639 0.003703676 0.027542936 ------------------------------------------------------------------- Cartesian Forces: Max 0.050587100 RMS 0.018298789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036283373 RMS 0.011826263 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00258 0.00425 0.01270 0.02101 0.02843 Eigenvalues --- 0.03202 0.04179 0.04434 0.04851 0.04957 Eigenvalues --- 0.05095 0.05607 0.05746 0.06140 0.07655 Eigenvalues --- 0.07655 0.07790 0.08276 0.08684 0.08708 Eigenvalues --- 0.09334 0.10350 0.11803 0.12217 0.17874 Eigenvalues --- 0.18941 0.21675 0.26117 0.27094 0.27639 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=-7.16924071D-02 EMin= 2.58156421D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.08997109 RMS(Int)= 0.00414225 Iteration 2 RMS(Cart)= 0.00427625 RMS(Int)= 0.00144619 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00144603 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00144603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02274 0.00000 0.03488 0.03488 2.05689 R2 2.02201 0.01949 0.00000 0.02990 0.02990 2.05191 R3 2.91018 0.01857 0.00000 0.03569 0.03641 2.94658 R4 2.91018 0.01868 0.00000 0.03354 0.03211 2.94229 R5 2.02201 0.01884 0.00000 0.02889 0.02889 2.05090 R6 2.02201 0.01902 0.00000 0.02918 0.02918 2.05118 R7 2.91018 0.02854 0.00000 0.05801 0.05860 2.96878 R8 2.02201 0.01910 0.00000 0.02931 0.02931 2.05131 R9 2.02201 0.01939 0.00000 0.02975 0.02975 2.05175 R10 2.91018 -0.00948 0.00000 -0.02164 -0.02227 2.88791 R11 2.02201 0.01162 0.00000 0.01782 0.01782 2.03983 R12 4.24268 0.03628 0.00000 0.19521 0.19638 4.43906 R13 2.02201 0.02243 0.00000 0.03440 0.03440 2.05641 R14 2.02201 0.01844 0.00000 0.02829 0.02829 2.05030 R15 2.91018 -0.01290 0.00000 -0.02289 -0.02394 2.88623 R16 2.02201 0.00704 0.00000 0.01081 0.01081 2.03281 A1 1.91063 -0.00197 0.00000 -0.02032 -0.02044 1.89019 A2 1.91063 -0.00735 0.00000 -0.02277 -0.02234 1.88829 A3 1.91063 -0.00503 0.00000 -0.01953 -0.02015 1.89048 A4 1.91063 0.00390 0.00000 0.01588 0.01539 1.92602 A5 1.91063 -0.00150 0.00000 -0.00152 -0.00158 1.90906 A6 1.91063 0.01195 0.00000 0.04826 0.04753 1.95816 A7 1.91063 -0.00098 0.00000 -0.01047 -0.01175 1.89888 A8 1.91063 0.00181 0.00000 -0.00658 -0.00463 1.90600 A9 1.91063 0.00022 0.00000 0.04417 0.04248 1.95311 A10 1.91063 -0.00208 0.00000 -0.01101 -0.01139 1.89924 A11 1.91063 0.00418 0.00000 0.00368 0.00502 1.91565 A12 1.91063 -0.00314 0.00000 -0.01979 -0.02036 1.89028 A13 1.91063 -0.00493 0.00000 -0.01876 -0.01748 1.89315 A14 1.91063 0.00430 0.00000 0.01008 0.01145 1.92208 A15 1.91063 0.00239 0.00000 0.02505 0.01993 1.93056 A16 1.91063 -0.00172 0.00000 -0.01086 -0.01148 1.89915 A17 1.91063 0.00659 0.00000 0.01470 0.01638 1.92701 A18 1.91063 -0.00662 0.00000 -0.02021 -0.01887 1.89176 A19 1.91063 -0.00940 0.00000 -0.01919 -0.02318 1.88745 A20 1.80084 0.01803 0.00000 0.06742 0.06480 1.86564 A21 1.49149 0.01043 0.00000 0.06265 0.06370 1.55519 A22 1.91063 -0.01323 0.00000 -0.03698 -0.03531 1.87532 A23 1.91063 0.00817 0.00000 0.02349 0.02337 1.93401 A24 1.91063 0.02143 0.00000 0.08911 0.08549 1.99612 A25 1.91063 -0.00265 0.00000 -0.02853 -0.02941 1.88122 A26 1.91063 -0.00356 0.00000 -0.01571 -0.01581 1.89483 A27 1.91063 -0.01017 0.00000 -0.03137 -0.03158 1.87905 A28 1.41365 0.00810 0.00000 0.03341 0.02856 1.44221 A29 1.15298 -0.00430 0.00000 -0.01184 -0.01009 1.14289 A30 1.91063 0.01259 0.00000 0.07161 0.06907 1.97971 D1 -1.04914 0.00112 0.00000 0.01096 0.01129 -1.03784 D2 3.13965 0.00317 0.00000 0.03488 0.03492 -3.10861 D3 1.04526 0.00577 0.00000 0.03610 0.03661 1.08187 D4 1.04526 -0.00340 0.00000 -0.01815 -0.01800 1.02726 D5 -1.04914 -0.00136 0.00000 0.00578 0.00563 -1.04351 D6 3.13965 0.00125 0.00000 0.00700 0.00732 -3.13621 D7 3.13965 0.00447 0.00000 0.01926 0.02127 -3.12227 D8 1.04526 0.00651 0.00000 0.04319 0.04489 1.09015 D9 -1.04914 0.00912 0.00000 0.04441 0.04658 -1.00255 D10 1.04682 -0.00408 0.00000 -0.04206 -0.04217 1.00465 D11 3.14122 -0.00658 0.00000 -0.06067 -0.05995 3.08127 D12 -1.04757 -0.01059 0.00000 -0.06391 -0.06360 -1.11118 D13 -1.04757 0.00233 0.00000 -0.00428 -0.00455 -1.05212 D14 1.04682 -0.00016 0.00000 -0.02290 -0.02233 1.02449 D15 3.14122 -0.00418 0.00000 -0.02614 -0.02599 3.11523 D16 3.14122 -0.00884 0.00000 -0.05235 -0.05343 3.08779 D17 -1.04757 -0.01134 0.00000 -0.07097 -0.07121 -1.11878 D18 1.04682 -0.01535 0.00000 -0.07421 -0.07486 0.97196 D19 1.57424 0.00260 0.00000 0.01925 0.01999 1.59423 D20 -2.61455 -0.00374 0.00000 -0.02395 -0.02336 -2.63791 D21 -0.52016 0.00193 0.00000 0.00657 0.00984 -0.51031 D22 -2.61455 0.00409 0.00000 0.03573 0.03561 -2.57894 D23 -0.52016 -0.00225 0.00000 -0.00748 -0.00774 -0.52790 D24 1.57424 0.00342 0.00000 0.02305 0.02546 1.59970 D25 -0.52015 0.00217 0.00000 0.01238 0.01249 -0.50766 D26 1.57424 -0.00417 0.00000 -0.03083 -0.03086 1.54338 D27 -2.61455 0.00151 0.00000 -0.00030 0.00235 -2.61220 D28 -1.47688 -0.01385 0.00000 -0.09175 -0.09075 -1.56763 D29 0.09042 0.00165 0.00000 -0.00441 -0.00481 0.08561 D30 2.71191 -0.01330 0.00000 -0.09311 -0.09202 2.61989 D31 -2.00397 0.00219 0.00000 -0.00577 -0.00607 -2.01005 D32 0.61752 -0.01118 0.00000 -0.07644 -0.07629 0.54123 D33 2.18482 0.00432 0.00000 0.01090 0.00966 2.19448 D34 -1.25742 0.01531 0.00000 0.09563 0.09647 -1.16094 D35 0.76854 0.02701 0.00000 0.16446 0.16448 0.93302 D36 0.64420 0.00789 0.00000 0.08949 0.09216 0.73636 D37 2.67015 0.01958 0.00000 0.15831 0.16016 2.83032 D38 1.37901 -0.02158 0.00000 -0.11124 -0.11004 1.26896 D39 0.32233 -0.01595 0.00000 -0.08712 -0.08659 0.23573 D40 -0.71539 -0.01632 0.00000 -0.11090 -0.10932 -0.82471 D41 -1.77207 -0.01069 0.00000 -0.08677 -0.08587 -1.85794 D42 -2.80978 -0.00467 0.00000 -0.04712 -0.04702 -2.85681 D43 2.41672 0.00096 0.00000 -0.02299 -0.02357 2.39315 Item Value Threshold Converged? Maximum Force 0.036283 0.000450 NO RMS Force 0.011826 0.000300 NO Maximum Displacement 0.431568 0.001800 NO RMS Displacement 0.091156 0.001200 NO Predicted change in Energy=-4.158658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.474360 0.570731 -0.035537 2 1 0 -5.170424 1.091517 0.870633 3 1 0 -6.559451 0.546604 -0.067250 4 6 0 -4.913366 1.356456 -1.259967 5 1 0 -5.313136 2.365259 -1.241118 6 1 0 -5.235430 0.869245 -2.174887 7 6 0 -4.926867 -0.885356 0.029911 8 1 0 -5.310278 -1.356813 0.929385 9 1 0 -5.264967 -1.450770 -0.833125 10 6 0 -3.398674 -0.885685 0.037989 11 1 0 -3.057145 -0.926542 -0.985172 12 6 0 -3.343185 1.407219 -1.254353 13 1 0 -2.987016 0.551281 -1.824180 14 1 0 -2.984790 2.305305 -1.746445 15 6 0 -2.716098 1.359804 0.137497 16 1 0 -3.407562 1.068853 0.908468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088457 0.000000 3 H 1.085822 1.762370 0.000000 4 C 1.559265 2.162343 2.188156 0.000000 5 H 2.167891 2.470279 2.497754 1.085290 0.000000 6 H 2.173250 3.054311 2.509833 1.085439 1.765226 7 C 1.556991 2.161980 2.173771 2.586443 3.511583 8 H 2.161810 2.453024 2.485298 3.508935 4.308702 9 H 2.183222 3.061854 2.500351 2.861178 3.838080 10 C 2.536735 2.782395 3.471749 3.001030 3.983707 11 H 2.997759 3.461578 3.908821 2.955190 3.998870 12 C 2.593671 2.820290 3.534718 1.571011 2.190598 13 H 3.063740 3.510149 3.981095 2.162746 3.006878 14 H 3.483377 3.619306 4.323300 2.203720 2.383305 15 C 2.874124 2.575497 3.933774 2.604017 3.107431 16 H 2.326140 1.763414 3.340535 2.655611 3.151603 6 7 8 9 10 6 H 0.000000 7 C 2.834601 0.000000 8 H 3.820659 1.085509 0.000000 9 H 2.680236 1.085742 1.765594 0.000000 10 C 3.369016 1.528215 2.161199 2.135699 0.000000 11 H 3.063527 2.127898 2.987853 2.274294 1.079430 12 C 2.171955 3.068107 4.034605 3.469694 2.632610 13 H 2.297708 3.043781 4.076823 3.190527 2.387888 14 H 2.703925 4.136112 5.096966 4.487924 3.679392 15 C 3.454678 3.152748 3.838863 3.916398 2.349050 16 H 3.589989 2.626610 3.082957 3.582122 2.139633 11 12 13 14 15 11 H 0.000000 12 C 2.366583 0.000000 13 H 1.700827 1.088205 0.000000 14 H 3.321086 1.084970 1.755748 0.000000 15 C 2.569840 1.527329 2.138992 2.124948 0.000000 16 H 2.773132 2.190075 2.812846 2.959073 1.075719 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 -0.757791 0.967166 0.494073 2 1 0 -0.507953 0.669507 1.510793 3 1 0 -1.350475 1.875769 0.540721 4 6 0 0.571932 1.226095 -0.278001 5 1 0 1.124211 2.010249 0.229883 6 1 0 0.341121 1.556768 -1.285751 7 6 0 -1.602951 -0.168294 -0.154508 8 1 0 -2.483128 -0.334900 0.458567 9 1 0 -1.920409 0.124677 -1.150612 10 6 0 -0.781908 -1.452188 -0.268273 11 1 0 -0.274747 -1.443520 -1.221102 12 6 0 1.455691 -0.069216 -0.373995 13 1 0 1.188063 -0.579120 -1.297338 14 1 0 2.508782 0.185886 -0.429514 15 6 0 1.275419 -1.042728 0.788980 16 1 0 0.412188 -0.830322 1.394691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7240257 3.5927030 2.5634370 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8281193011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.012026 -0.009373 -0.021859 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.279975603475 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 1.0135 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 0.014999201 -0.007641576 -0.018785664 2 1 -0.000366982 0.005001827 0.010933670 3 1 -0.008421585 -0.000137956 -0.000849533 4 6 0.014648758 -0.011639026 0.015247066 5 1 -0.003039128 0.007873289 -0.001216255 6 1 -0.004385980 -0.001558682 -0.008402602 7 6 0.028774322 0.008894203 -0.002447172 8 1 -0.002741762 -0.005446053 0.008298815 9 1 -0.009315019 -0.005864594 -0.006031265 10 6 -0.038502626 0.005593953 0.002667391 11 1 0.009012088 -0.011835073 -0.005361373 12 6 -0.014336730 0.003693853 0.046246457 13 1 0.009638163 -0.006284172 -0.008711662 14 1 0.003731690 0.007474622 -0.005621682 15 6 -0.001097338 0.009402671 -0.037385871 16 1 0.001402928 0.002472713 0.011419681 ------------------------------------------------------------------- Cartesian Forces: Max 0.046246457 RMS 0.013571627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027916856 RMS 0.005940043 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-4.16D-02 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 5.0454D-01 1.5236D+00 Trust test= 7.01D-01 RLast= 5.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.596 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14733154 RMS(Int)= 0.02844108 Iteration 2 RMS(Cart)= 0.03352238 RMS(Int)= 0.00801907 Iteration 3 RMS(Cart)= 0.00107130 RMS(Int)= 0.00794914 Iteration 4 RMS(Cart)= 0.00000716 RMS(Int)= 0.00794914 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00794914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.01139 0.06976 0.00000 0.06976 2.12664 R2 2.05191 0.00844 0.05980 0.00000 0.05980 2.11170 R3 2.94658 -0.00819 0.07281 0.00000 0.07605 3.02263 R4 2.94229 -0.00384 0.06422 0.00000 0.05769 2.99998 R5 2.05090 0.00842 0.05779 0.00000 0.05779 2.10869 R6 2.05118 0.00908 0.05835 0.00000 0.05835 2.10954 R7 2.96878 -0.00819 0.11720 0.00000 0.11863 3.08741 R8 2.05131 0.01021 0.05861 0.00000 0.05861 2.10993 R9 2.05175 0.01075 0.05950 0.00000 0.05950 2.11125 R10 2.88791 -0.02175 -0.04454 0.00000 -0.04646 2.84145 R11 2.03983 0.00838 0.03564 0.00000 0.03564 2.07547 R12 4.43906 0.01263 0.39277 0.00000 0.39841 4.83747 R13 2.05641 0.01266 0.06880 0.00000 0.06880 2.12521 R14 2.05030 0.00997 0.05658 0.00000 0.05658 2.10688 R15 2.88623 -0.02792 -0.04789 0.00000 -0.05370 2.83253 R16 2.03281 0.00661 0.02161 0.00000 0.02161 2.05443 A1 1.89019 -0.00016 -0.04088 0.00000 -0.04186 1.84834 A2 1.88829 -0.00274 -0.04469 0.00000 -0.03983 1.84846 A3 1.89048 0.00049 -0.04030 0.00000 -0.04371 1.84677 A4 1.92602 0.00090 0.03078 0.00000 0.02640 1.95242 A5 1.90906 -0.00327 -0.00315 0.00000 -0.00281 1.90624 A6 1.95816 0.00465 0.09505 0.00000 0.08893 2.04709 A7 1.89888 0.00228 -0.02351 0.00000 -0.03019 1.86869 A8 1.90600 -0.00077 -0.00927 0.00000 0.00190 1.90790 A9 1.95311 -0.00113 0.08495 0.00000 0.07431 2.02742 A10 1.89924 -0.00134 -0.02279 0.00000 -0.02474 1.87450 A11 1.91565 -0.00183 0.01004 0.00000 0.01847 1.93412 A12 1.89028 0.00276 -0.04072 0.00000 -0.04411 1.84617 A13 1.89315 -0.00025 -0.03496 0.00000 -0.02763 1.86553 A14 1.92208 0.00071 0.02289 0.00000 0.02892 1.95100 A15 1.93056 -0.00316 0.03986 0.00000 0.01465 1.94522 A16 1.89915 -0.00173 -0.02296 0.00000 -0.02582 1.87333 A17 1.92701 0.00225 0.03276 0.00000 0.03913 1.96614 A18 1.89176 0.00219 -0.03774 0.00000 -0.02903 1.86273 A19 1.88745 0.00197 -0.04636 0.00000 -0.06495 1.82250 A20 1.86564 0.00320 0.12959 0.00000 0.11238 1.97802 A21 1.55519 0.00359 0.12740 0.00000 0.13371 1.68891 A22 1.87532 -0.00054 -0.07062 0.00000 -0.05980 1.81552 A23 1.93401 0.00107 0.04675 0.00000 0.04457 1.97858 A24 1.99612 0.00558 0.17097 0.00000 0.14976 2.14588 A25 1.88122 -0.00173 -0.05883 0.00000 -0.06347 1.81775 A26 1.89483 -0.00132 -0.03161 0.00000 -0.03170 1.86312 A27 1.87905 -0.00345 -0.06317 0.00000 -0.06365 1.81540 A28 1.44221 -0.00091 0.05713 0.00000 0.03098 1.47319 A29 1.14289 0.00090 -0.02019 0.00000 -0.00562 1.13727 A30 1.97971 0.00345 0.13815 0.00000 0.12530 2.10501 D1 -1.03784 0.00012 0.02259 0.00000 0.02518 -1.01266 D2 -3.10861 0.00086 0.06984 0.00000 0.07056 -3.03806 D3 1.08187 -0.00136 0.07322 0.00000 0.07672 1.15859 D4 1.02726 -0.00120 -0.03600 0.00000 -0.03417 0.99309 D5 -1.04351 -0.00046 0.01125 0.00000 0.01120 -1.03231 D6 -3.13621 -0.00268 0.01464 0.00000 0.01737 -3.11884 D7 -3.12227 -0.00151 0.04253 0.00000 0.05419 -3.06807 D8 1.09015 -0.00078 0.08978 0.00000 0.09957 1.18972 D9 -1.00255 -0.00299 0.09317 0.00000 0.10573 -0.89682 D10 1.00465 -0.00239 -0.08434 0.00000 -0.08395 0.92071 D11 3.08127 -0.00422 -0.11991 0.00000 -0.11556 2.96571 D12 -1.11118 -0.00305 -0.12721 0.00000 -0.12335 -1.23453 D13 -1.05212 -0.00065 -0.00910 0.00000 -0.00981 -1.06194 D14 1.02449 -0.00248 -0.04467 0.00000 -0.04142 0.98306 D15 3.11523 -0.00131 -0.05197 0.00000 -0.04922 3.06601 D16 3.08779 -0.00263 -0.10685 0.00000 -0.11076 2.97703 D17 -1.11878 -0.00447 -0.14242 0.00000 -0.14237 -1.26115 D18 0.97196 -0.00330 -0.14973 0.00000 -0.15017 0.82179 D19 1.59423 -0.00035 0.03997 0.00000 0.04470 1.63892 D20 -2.63791 -0.00217 -0.04673 0.00000 -0.04322 -2.68113 D21 -0.51031 -0.00182 0.01968 0.00000 0.03646 -0.47385 D22 -2.57894 0.00053 0.07122 0.00000 0.07190 -2.50704 D23 -0.52790 -0.00128 -0.01548 0.00000 -0.01601 -0.54391 D24 1.59970 -0.00094 0.05093 0.00000 0.06367 1.66337 D25 -0.50766 -0.00051 0.02498 0.00000 0.02690 -0.48076 D26 1.54338 -0.00233 -0.06172 0.00000 -0.06101 1.48237 D27 -2.61220 -0.00198 0.00470 0.00000 0.01867 -2.59354 D28 -1.56763 -0.00555 -0.18151 0.00000 -0.17565 -1.74328 D29 0.08561 0.00020 -0.00961 0.00000 -0.01220 0.07341 D30 2.61989 -0.00466 -0.18404 0.00000 -0.17690 2.44299 D31 -2.01005 0.00109 -0.01215 0.00000 -0.01345 -2.02350 D32 0.54123 -0.00521 -0.15257 0.00000 -0.14987 0.39136 D33 2.19448 0.00054 0.01932 0.00000 0.01358 2.20805 D34 -1.16094 0.00112 0.19295 0.00000 0.19450 -0.96644 D35 0.93302 0.00534 0.32896 0.00000 0.32623 1.25925 D36 0.73636 0.00460 0.18431 0.00000 0.19829 0.93465 D37 2.83032 0.00882 0.32033 0.00000 0.33002 -3.12285 D38 1.26896 -0.00479 -0.22008 0.00000 -0.21144 1.05752 D39 0.23573 -0.00389 -0.17319 0.00000 -0.16864 0.06710 D40 -0.82471 -0.00677 -0.21865 0.00000 -0.20823 -1.03294 D41 -1.85794 -0.00587 -0.17175 0.00000 -0.16542 -2.02336 D42 -2.85681 -0.00220 -0.09405 0.00000 -0.09196 -2.94877 D43 2.39315 -0.00131 -0.04715 0.00000 -0.04915 2.34399 Item Value Threshold Converged? Maximum Force 0.027917 0.000450 NO RMS Force 0.005940 0.000300 NO Maximum Displacement 0.856359 0.001800 NO RMS Displacement 0.174625 0.001200 NO Predicted change in Energy=-3.828024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.568175 0.501243 -0.107539 2 1 0 -5.370975 1.045143 0.857732 3 1 0 -6.679834 0.435197 -0.200175 4 6 0 -4.927128 1.406629 -1.259822 5 1 0 -5.412793 2.409290 -1.196819 6 1 0 -5.184164 0.973179 -2.255924 7 6 0 -4.972515 -0.957209 0.088242 8 1 0 -5.413546 -1.363962 1.029876 9 1 0 -5.271431 -1.642082 -0.742294 10 6 0 -3.469221 -0.938395 0.113816 11 1 0 -3.174539 -1.247709 -0.897980 12 6 0 -3.299535 1.547789 -1.243388 13 1 0 -2.948875 0.739720 -1.942546 14 1 0 -2.932785 2.491009 -1.711210 15 6 0 -2.482837 1.421403 0.007118 16 1 0 -2.954396 1.165862 0.952760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125372 0.000000 3 H 1.117465 1.790059 0.000000 4 C 1.599507 2.193560 2.266828 0.000000 5 H 2.202571 2.466541 2.548673 1.115871 0.000000 6 H 2.232878 3.120085 2.598567 1.116318 1.798997 7 C 1.587521 2.181810 2.221917 2.721593 3.630226 8 H 2.190117 2.415623 2.520612 3.627051 4.381279 9 H 2.254953 3.129085 2.567602 3.111434 4.079239 10 C 2.554830 2.846840 3.506191 3.084074 4.086836 11 H 3.068081 3.628226 3.950467 3.201251 4.297991 12 C 2.744475 2.993030 3.708447 1.633786 2.282589 13 H 3.207001 3.715025 4.129000 2.196444 3.068300 14 H 3.670996 3.825541 4.533207 2.314527 2.534110 15 C 3.221669 3.034215 4.316289 2.753164 3.318136 16 H 2.897894 2.421458 3.967621 2.974081 3.494355 6 7 8 9 10 6 H 0.000000 7 C 3.044061 0.000000 8 H 4.038728 1.116526 0.000000 9 H 3.022958 1.117226 1.799482 0.000000 10 C 3.494396 1.503629 2.191044 2.115670 0.000000 11 H 3.288608 2.071169 2.956906 2.139327 1.098291 12 C 2.215227 3.293496 4.256180 3.783483 2.837588 13 H 2.269191 3.331484 4.397201 3.536644 2.704709 14 H 2.769338 4.391894 5.341211 4.846700 3.921644 15 C 3.552384 3.444252 4.170534 4.209847 2.559880 16 H 3.912115 3.054116 3.528934 4.015770 2.323095 11 12 13 14 15 11 H 0.000000 12 C 2.819528 0.000000 13 H 2.256528 1.124615 0.000000 14 H 3.833771 1.114911 1.766575 0.000000 15 C 2.902036 1.498911 2.117326 2.073442 0.000000 16 H 3.049431 2.255672 2.926503 2.975435 1.087156 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 -0.899525 0.974307 0.448108 2 1 0 -0.678236 0.744647 1.527343 3 1 0 -1.572062 1.866691 0.456641 4 6 0 0.512506 1.298996 -0.229512 5 1 0 0.957481 2.153212 0.333943 6 1 0 0.348292 1.640955 -1.279399 7 6 0 -1.701364 -0.279107 -0.105271 8 1 0 -2.557674 -0.449357 0.590702 9 1 0 -2.129699 -0.082962 -1.118311 10 6 0 -0.813509 -1.485450 -0.236989 11 1 0 -0.556425 -1.520661 -1.304187 12 6 0 1.567573 0.055397 -0.327247 13 1 0 1.387202 -0.375194 -1.350387 14 1 0 2.633599 0.380929 -0.352610 15 6 0 1.562268 -1.095616 0.632896 16 1 0 0.799833 -1.169418 1.404359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728611 3.1415956 2.2124108 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 140.7193986735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 -0.014171 -0.012625 -0.028817 Ang= -3.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.280693007080 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0137 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 0.030429994 0.004087961 -0.005349165 2 1 -0.002316889 -0.003922773 -0.007045458 3 1 0.011811939 0.000130596 -0.005055437 4 6 0.020398609 -0.016717021 0.017388856 5 1 0.008053759 -0.008025098 0.000220286 6 1 0.000824259 0.003482943 0.008871290 7 6 0.002580148 0.017028093 -0.007942891 8 1 0.005068687 0.002313256 -0.004359192 9 1 -0.008646254 0.006244909 0.004997721 10 6 -0.027900380 0.003671712 -0.007840382 11 1 0.012312730 -0.000756551 0.003475161 12 6 -0.023644055 -0.016132646 0.028204718 13 1 0.002191717 0.005235019 0.004067095 14 1 -0.009496026 -0.001860633 -0.000122867 15 6 -0.020000916 0.001999665 -0.024321015 16 1 -0.001667322 0.003220566 -0.005188721 ------------------------------------------------------------------- Cartesian Forces: Max 0.030429994 RMS 0.011888817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049036203 RMS 0.009975480 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55289. Iteration 1 RMS(Cart)= 0.09292790 RMS(Int)= 0.00530115 Iteration 2 RMS(Cart)= 0.00558927 RMS(Int)= 0.00122692 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00122678 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12664 -0.00835 -0.03857 0.00000 -0.03857 2.08808 R2 2.11170 -0.01134 -0.03306 0.00000 -0.03306 2.07864 R3 3.02263 -0.04239 -0.04205 0.00000 -0.04259 2.98004 R4 2.99998 -0.03079 -0.03190 0.00000 -0.03075 2.96923 R5 2.10869 -0.01070 -0.03195 0.00000 -0.03195 2.07674 R6 2.10954 -0.00946 -0.03226 0.00000 -0.03226 2.07727 R7 3.08741 -0.04904 -0.06559 0.00000 -0.06580 3.02160 R8 2.10993 -0.00652 -0.03241 0.00000 -0.03241 2.07752 R9 2.11125 -0.00523 -0.03289 0.00000 -0.03289 2.07836 R10 2.84145 -0.01929 0.02569 0.00000 0.02596 2.86741 R11 2.07547 0.00032 -0.01971 0.00000 -0.01971 2.05576 R12 4.83747 -0.00580 -0.22028 0.00000 -0.22135 4.61612 R13 2.12521 -0.00561 -0.03804 0.00000 -0.03804 2.08717 R14 2.10688 -0.00465 -0.03128 0.00000 -0.03128 2.07559 R15 2.83253 -0.03541 0.02969 0.00000 0.03075 2.86328 R16 2.05443 -0.00455 -0.01195 0.00000 -0.01195 2.04248 A1 1.84834 0.00154 0.02314 0.00000 0.02328 1.87161 A2 1.84846 -0.00105 0.02202 0.00000 0.02126 1.86972 A3 1.84677 0.00422 0.02417 0.00000 0.02480 1.87157 A4 1.95242 -0.00263 -0.01460 0.00000 -0.01378 1.93864 A5 1.90624 -0.00435 0.00156 0.00000 0.00154 1.90778 A6 2.04709 0.00286 -0.04917 0.00000 -0.04835 1.99874 A7 1.86869 0.00257 0.01669 0.00000 0.01786 1.88655 A8 1.90790 -0.00519 -0.00105 0.00000 -0.00278 1.90511 A9 2.02742 0.00604 -0.04108 0.00000 -0.03961 1.98780 A10 1.87450 0.00118 0.01368 0.00000 0.01391 1.88841 A11 1.93412 -0.00933 -0.01021 0.00000 -0.01160 1.92252 A12 1.84617 0.00436 0.02439 0.00000 0.02508 1.87124 A13 1.86553 0.00191 0.01527 0.00000 0.01404 1.87956 A14 1.95100 -0.00487 -0.01599 0.00000 -0.01695 1.93404 A15 1.94522 -0.00342 -0.00810 0.00000 -0.00402 1.94120 A16 1.87333 -0.00081 0.01428 0.00000 0.01472 1.88805 A17 1.96614 -0.00128 -0.02164 0.00000 -0.02268 1.94347 A18 1.86273 0.00828 0.01605 0.00000 0.01462 1.87735 A19 1.82250 0.01383 0.03591 0.00000 0.03889 1.86139 A20 1.97802 -0.01089 -0.06214 0.00000 -0.06001 1.91801 A21 1.68891 -0.00366 -0.07393 0.00000 -0.07500 1.61391 A22 1.81552 0.00581 0.03306 0.00000 0.03151 1.84703 A23 1.97858 -0.00825 -0.02464 0.00000 -0.02433 1.95425 A24 2.14588 -0.00219 -0.08280 0.00000 -0.07973 2.06614 A25 1.81775 0.00004 0.03509 0.00000 0.03573 1.85348 A26 1.86312 -0.00016 0.01753 0.00000 0.01773 1.88085 A27 1.81540 0.00529 0.03519 0.00000 0.03531 1.85071 A28 1.47319 -0.00463 -0.01713 0.00000 -0.01312 1.46007 A29 1.13727 0.00113 0.00311 0.00000 0.00080 1.13807 A30 2.10501 -0.00538 -0.06928 0.00000 -0.06726 2.03775 D1 -1.01266 0.00075 -0.01392 0.00000 -0.01432 -1.02698 D2 -3.03806 0.00064 -0.03901 0.00000 -0.03915 -3.07721 D3 1.15859 -0.00522 -0.04242 0.00000 -0.04301 1.11558 D4 0.99309 0.00066 0.01889 0.00000 0.01865 1.01174 D5 -1.03231 0.00054 -0.00619 0.00000 -0.00618 -1.03849 D6 -3.11884 -0.00531 -0.00960 0.00000 -0.01004 -3.12888 D7 -3.06807 -0.00555 -0.02996 0.00000 -0.03184 -3.09991 D8 1.18972 -0.00566 -0.05505 0.00000 -0.05667 1.13305 D9 -0.89682 -0.01152 -0.05846 0.00000 -0.06053 -0.95735 D10 0.92071 -0.00196 0.04641 0.00000 0.04634 0.96705 D11 2.96571 -0.00444 0.06389 0.00000 0.06318 3.02889 D12 -1.23453 0.00048 0.06820 0.00000 0.06764 -1.16689 D13 -1.06194 -0.00386 0.00543 0.00000 0.00550 -1.05644 D14 0.98306 -0.00634 0.02290 0.00000 0.02234 1.00540 D15 3.06601 -0.00143 0.02721 0.00000 0.02680 3.09281 D16 2.97703 0.00149 0.06124 0.00000 0.06190 3.03893 D17 -1.26115 -0.00098 0.07871 0.00000 0.07874 -1.18242 D18 0.82179 0.00393 0.08303 0.00000 0.08320 0.90499 D19 1.63892 -0.00068 -0.02471 0.00000 -0.02540 1.61352 D20 -2.68113 -0.00102 0.02389 0.00000 0.02342 -2.65771 D21 -0.47385 -0.00424 -0.02016 0.00000 -0.02282 -0.49667 D22 -2.50704 -0.00029 -0.03975 0.00000 -0.03988 -2.54692 D23 -0.54391 -0.00063 0.00885 0.00000 0.00895 -0.53496 D24 1.66337 -0.00385 -0.03520 0.00000 -0.03729 1.62608 D25 -0.48076 -0.00111 -0.01488 0.00000 -0.01515 -0.49590 D26 1.48237 -0.00146 0.03373 0.00000 0.03368 1.51605 D27 -2.59354 -0.00467 -0.01032 0.00000 -0.01256 -2.60609 D28 -1.74328 0.00004 0.09712 0.00000 0.09632 -1.64696 D29 0.07341 -0.00120 0.00675 0.00000 0.00713 0.08054 D30 2.44299 0.00090 0.09781 0.00000 0.09672 2.53971 D31 -2.02350 -0.00034 0.00744 0.00000 0.00753 -2.01597 D32 0.39136 -0.00261 0.08286 0.00000 0.08251 0.47387 D33 2.20805 -0.00384 -0.00751 0.00000 -0.00668 2.20137 D34 -0.96644 -0.00275 -0.10754 0.00000 -0.10784 -1.07428 D35 1.25925 -0.00670 -0.18037 0.00000 -0.18002 1.07922 D36 0.93465 0.00799 -0.10963 0.00000 -0.11177 0.82288 D37 -3.12285 0.00404 -0.18247 0.00000 -0.18395 2.97639 D38 1.05752 0.00478 0.11691 0.00000 0.11616 1.17368 D39 0.06710 0.00420 0.09324 0.00000 0.09270 0.15979 D40 -1.03294 -0.00159 0.11513 0.00000 0.11382 -0.91911 D41 -2.02336 -0.00217 0.09146 0.00000 0.09037 -1.93300 D42 -2.94877 -0.00374 0.05084 0.00000 0.05076 -2.89801 D43 2.34399 -0.00432 0.02718 0.00000 0.02731 2.37130 Item Value Threshold Converged? Maximum Force 0.049036 0.000450 NO RMS Force 0.009975 0.000300 NO Maximum Displacement 0.470512 0.001800 NO RMS Displacement 0.095710 0.001200 NO Predicted change in Energy=-3.777747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.519126 0.540789 -0.067170 2 1 0 -5.262104 1.073500 0.866158 3 1 0 -6.616662 0.497232 -0.125922 4 6 0 -4.920181 1.379612 -1.260685 5 1 0 -5.357345 2.387172 -1.222838 6 1 0 -5.213605 0.913592 -2.212035 7 6 0 -4.947205 -0.917438 0.056540 8 1 0 -5.355589 -1.359537 0.976541 9 1 0 -5.268579 -1.536674 -0.793676 10 6 0 -3.429923 -0.912881 0.072041 11 1 0 -3.107236 -1.074619 -0.954195 12 6 0 -3.323861 1.471027 -1.251044 13 1 0 -2.970386 0.633493 -1.878322 14 1 0 -2.961917 2.389042 -1.733365 15 6 0 -2.605649 1.386577 0.080427 16 1 0 -3.203381 1.116219 0.939393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104962 0.000000 3 H 1.099970 1.775143 0.000000 4 C 1.576971 2.175793 2.223585 0.000000 5 H 2.184233 2.469556 2.522097 1.098963 0.000000 6 H 2.198357 3.082725 2.548291 1.099245 1.780620 7 C 1.571249 2.172206 2.195830 2.648066 3.567277 8 H 2.174238 2.437333 2.500664 3.563383 4.344547 9 H 2.215047 3.093234 2.529821 2.973920 3.948243 10 C 2.548981 2.816598 3.490403 3.041801 4.035098 11 H 3.035386 3.545639 3.933551 3.066587 4.137530 12 C 2.661971 2.897820 3.613408 1.598964 2.230510 13 H 3.128089 3.602464 4.047814 2.177124 3.033582 14 H 3.568132 3.712012 4.418142 2.253258 2.449228 15 C 3.037349 2.787856 4.113604 2.675011 3.204921 16 H 2.589781 2.060469 3.628847 2.803055 3.306074 6 7 8 9 10 6 H 0.000000 7 C 2.927469 0.000000 8 H 3.918455 1.099377 0.000000 9 H 2.831707 1.099819 1.781184 0.000000 10 C 3.425570 1.517369 2.173893 2.125851 0.000000 11 H 3.157838 2.105179 2.977249 2.216002 1.087863 12 C 2.192116 3.170140 4.135474 3.610731 2.728520 13 H 2.285137 3.171260 4.220379 3.341821 2.531079 14 H 2.734260 4.251816 5.208176 4.649188 3.792258 15 C 3.504359 3.285109 3.988274 4.049771 2.442745 16 H 3.743469 2.820658 3.280662 3.782382 2.218303 11 12 13 14 15 11 H 0.000000 12 C 2.572034 0.000000 13 H 1.946891 1.104484 0.000000 14 H 3.553192 1.098357 1.761544 0.000000 15 C 2.716526 1.515182 2.129992 2.102785 0.000000 16 H 2.897359 2.222255 2.868245 2.970189 1.080832 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 -0.824927 0.970280 0.476901 2 1 0 -0.583185 0.703133 1.521475 3 1 0 -1.457820 1.869378 0.508548 4 6 0 0.540590 1.263488 -0.255378 5 1 0 1.044649 2.081919 0.277365 6 1 0 0.334747 1.597663 -1.282168 7 6 0 -1.647398 -0.222889 -0.130315 8 1 0 -2.515024 -0.396777 0.522080 9 1 0 -2.018296 0.029236 -1.134540 10 6 0 -0.793014 -1.470383 -0.257576 11 1 0 -0.396176 -1.474398 -1.270468 12 6 0 1.507280 -0.006202 -0.355800 13 1 0 1.278507 -0.483034 -1.325428 14 1 0 2.565321 0.285342 -0.399824 15 6 0 1.410915 -1.071452 0.717388 16 1 0 0.586601 -0.989518 1.411645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6422711 3.3799126 2.3927165 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 142.8669735313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.007564 -0.006487 -0.014875 Ang= -2.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.006639 0.006161 0.013960 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.274139792738 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0133 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 0.025247175 -0.002133785 -0.012728695 2 1 -0.001654109 0.000680186 0.002345683 3 1 0.000913380 -0.000201418 -0.003099775 4 6 0.018586370 -0.014470647 0.017314831 5 1 0.001750407 0.000333614 -0.000344783 6 1 -0.001595072 0.001061977 -0.000693437 7 6 0.017428617 0.013858887 -0.005163400 8 1 0.000690263 -0.001642360 0.002588634 9 1 -0.008767691 -0.000546281 -0.000699200 10 6 -0.033797337 0.005667025 -0.002943513 11 1 0.009673234 -0.005495345 -0.000643211 12 6 -0.019554650 -0.007333590 0.039447981 13 1 0.006105014 -0.000645261 -0.002590884 14 1 -0.002502687 0.003051666 -0.003030049 15 6 -0.012241920 0.005289040 -0.032255094 16 1 -0.000280995 0.002526292 0.002494911 ------------------------------------------------------------------- Cartesian Forces: Max 0.039447981 RMS 0.011985152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033389089 RMS 0.006838965 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.00367 0.01091 0.01913 0.02777 Eigenvalues --- 0.02945 0.03558 0.03945 0.04670 0.04784 Eigenvalues --- 0.04801 0.05339 0.05578 0.05970 0.07863 Eigenvalues --- 0.08306 0.08413 0.08621 0.08958 0.10043 Eigenvalues --- 0.10210 0.10909 0.12338 0.12698 0.18644 Eigenvalues --- 0.19401 0.21534 0.25661 0.26701 0.27969 Eigenvalues --- 0.28362 0.32455 0.35960 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37920 RFO step: Lambda=-1.78868998D-02 EMin= 2.52639273D-03 Quartic linear search produced a step of -0.00151. Iteration 1 RMS(Cart)= 0.04612614 RMS(Int)= 0.00198418 Iteration 2 RMS(Cart)= 0.00189952 RMS(Int)= 0.00039364 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00039363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08808 0.00192 -0.00005 0.01187 0.01182 2.09990 R2 2.07864 -0.00074 -0.00004 0.00445 0.00441 2.08306 R3 2.98004 -0.02544 -0.00005 -0.07235 -0.07213 2.90791 R4 2.96923 -0.01774 -0.00004 -0.05697 -0.05686 2.91237 R5 2.07674 -0.00040 -0.00004 0.00507 0.00503 2.08177 R6 2.07727 0.00058 -0.00004 0.00748 0.00744 2.08471 R7 3.02160 -0.02957 -0.00008 -0.08362 -0.08333 2.93827 R8 2.07752 0.00257 -0.00004 0.01226 0.01223 2.08975 R9 2.07836 0.00341 -0.00004 0.01434 0.01430 2.09266 R10 2.86741 -0.02290 0.00003 -0.07459 -0.07490 2.79251 R11 2.05576 0.00429 -0.00002 0.01424 0.01422 2.06998 R12 4.61612 0.00176 -0.00027 0.10644 0.10579 4.72191 R13 2.08717 0.00391 -0.00005 0.01663 0.01658 2.10375 R14 2.07559 0.00306 -0.00004 0.01316 0.01312 2.08871 R15 2.86328 -0.03339 0.00003 -0.11625 -0.11605 2.74723 R16 2.04248 0.00151 -0.00001 0.00675 0.00674 2.04922 A1 1.87161 0.00052 0.00003 -0.00183 -0.00148 1.87013 A2 1.86972 -0.00126 0.00003 0.01386 0.01314 1.88286 A3 1.87157 0.00288 0.00003 0.01390 0.01344 1.88501 A4 1.93864 -0.00077 -0.00002 -0.02235 -0.02251 1.91613 A5 1.90778 -0.00388 0.00000 -0.01692 -0.01734 1.89044 A6 1.99874 0.00264 -0.00006 0.01462 0.01530 2.01404 A7 1.88655 0.00265 0.00002 -0.00383 -0.00401 1.88254 A8 1.90511 -0.00280 0.00000 0.00624 0.00569 1.91080 A9 1.98780 0.00173 -0.00005 0.01473 0.01534 2.00315 A10 1.88841 -0.00019 0.00002 -0.00873 -0.00849 1.87992 A11 1.92252 -0.00547 -0.00001 -0.02467 -0.02498 1.89754 A12 1.87124 0.00396 0.00003 0.01544 0.01512 1.88636 A13 1.87956 0.00114 0.00002 -0.00556 -0.00635 1.87322 A14 1.93404 -0.00197 -0.00002 -0.00360 -0.00320 1.93084 A15 1.94120 -0.00374 -0.00002 -0.03197 -0.03201 1.90918 A16 1.88805 -0.00132 0.00002 -0.01108 -0.01111 1.87694 A17 1.94347 0.00033 -0.00002 -0.01269 -0.01324 1.93023 A18 1.87735 0.00553 0.00002 0.06477 0.06475 1.94210 A19 1.86139 0.00765 0.00004 0.07935 0.07856 1.93995 A20 1.91801 -0.00407 -0.00008 0.00851 0.00716 1.92517 A21 1.61391 -0.00017 -0.00009 0.03943 0.03750 1.65141 A22 1.84703 0.00367 0.00004 0.02918 0.02915 1.87617 A23 1.95425 -0.00355 -0.00003 -0.02769 -0.02777 1.92648 A24 2.06614 0.00071 -0.00011 0.02212 0.02209 2.08823 A25 1.85348 -0.00096 0.00004 -0.01938 -0.01913 1.83435 A26 1.88085 -0.00067 0.00002 -0.01108 -0.01183 1.86903 A27 1.85071 0.00067 0.00004 0.00253 0.00266 1.85337 A28 1.46007 -0.00350 -0.00003 -0.01748 -0.01796 1.44211 A29 1.13807 0.00145 0.00001 0.02001 0.02042 1.15849 A30 2.03775 -0.00136 -0.00009 0.00812 0.00801 2.04576 D1 -1.02698 0.00034 -0.00002 0.00389 0.00396 -1.02302 D2 -3.07721 0.00062 -0.00005 0.01302 0.01322 -3.06399 D3 1.11558 -0.00357 -0.00005 -0.02070 -0.02084 1.09474 D4 1.01174 -0.00019 0.00002 -0.00224 -0.00240 1.00934 D5 -1.03849 0.00009 -0.00001 0.00689 0.00686 -1.03163 D6 -3.12888 -0.00410 -0.00001 -0.02682 -0.02720 3.12710 D7 -3.09991 -0.00399 -0.00003 -0.03190 -0.03217 -3.13208 D8 1.13305 -0.00371 -0.00006 -0.02276 -0.02290 1.11014 D9 -0.95735 -0.00790 -0.00007 -0.05648 -0.05697 -1.01431 D10 0.96705 -0.00212 0.00006 -0.05209 -0.05214 0.91491 D11 3.02889 -0.00415 0.00008 -0.07088 -0.07104 2.95785 D12 -1.16689 -0.00096 0.00008 -0.01278 -0.01307 -1.17997 D13 -1.05644 -0.00229 0.00001 -0.04872 -0.04857 -1.10501 D14 1.00540 -0.00432 0.00003 -0.06751 -0.06747 0.93793 D15 3.09281 -0.00113 0.00003 -0.00942 -0.00951 3.08330 D16 3.03893 -0.00012 0.00007 -0.01629 -0.01614 3.02279 D17 -1.18242 -0.00214 0.00010 -0.03508 -0.03503 -1.21745 D18 0.90499 0.00104 0.00010 0.02301 0.02293 0.92792 D19 1.61352 -0.00070 -0.00003 0.02544 0.02593 1.63945 D20 -2.65771 -0.00150 0.00003 0.00534 0.00557 -2.65213 D21 -0.49667 -0.00321 -0.00002 0.00218 0.00211 -0.49456 D22 -2.54692 -0.00012 -0.00005 0.01242 0.01272 -2.53419 D23 -0.53496 -0.00092 0.00001 -0.00768 -0.00763 -0.54259 D24 1.62608 -0.00263 -0.00004 -0.01083 -0.01110 1.61498 D25 -0.49590 -0.00103 -0.00002 -0.00246 -0.00235 -0.49826 D26 1.51605 -0.00183 0.00004 -0.02256 -0.02271 1.49334 D27 -2.60609 -0.00354 -0.00001 -0.02571 -0.02618 -2.63227 D28 -1.64696 -0.00216 0.00012 -0.10873 -0.10891 -1.75587 D29 0.08054 -0.00065 0.00001 -0.02857 -0.02818 0.05236 D30 2.53971 -0.00130 0.00012 -0.07145 -0.07195 2.46776 D31 -2.01597 0.00021 0.00001 0.00871 0.00878 -2.00719 D32 0.47387 -0.00328 0.00010 -0.09058 -0.09107 0.38279 D33 2.20137 -0.00178 -0.00001 -0.01042 -0.01034 2.19103 D34 -1.07428 -0.00190 -0.00013 0.02622 0.02619 -1.04809 D35 1.07922 -0.00195 -0.00022 0.03804 0.03774 1.11696 D36 0.82288 0.00559 -0.00013 0.12872 0.12873 0.95161 D37 2.97639 0.00553 -0.00022 0.14054 0.14028 3.11667 D38 1.17368 0.00107 0.00014 -0.03263 -0.03228 1.14140 D39 0.15979 0.00104 0.00011 -0.04154 -0.04129 0.11851 D40 -0.91911 -0.00373 0.00014 -0.07739 -0.07701 -0.99613 D41 -1.93300 -0.00377 0.00011 -0.08630 -0.08602 -2.01902 D42 -2.89801 -0.00265 0.00006 -0.05143 -0.05121 -2.94922 D43 2.37130 -0.00268 0.00003 -0.06034 -0.06022 2.31108 Item Value Threshold Converged? Maximum Force 0.033389 0.000450 NO RMS Force 0.006839 0.000300 NO Maximum Displacement 0.185346 0.001800 NO RMS Displacement 0.046290 0.001200 NO Predicted change in Energy=-1.057534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.476251 0.528995 -0.074727 2 1 0 -5.227121 1.052695 0.873154 3 1 0 -6.575507 0.502638 -0.152318 4 6 0 -4.891607 1.351318 -1.236571 5 1 0 -5.331082 2.360460 -1.190986 6 1 0 -5.191948 0.897493 -2.196181 7 6 0 -4.963481 -0.920371 0.032875 8 1 0 -5.367150 -1.343730 0.971339 9 1 0 -5.350320 -1.534203 -0.803711 10 6 0 -3.485950 -0.917451 0.057243 11 1 0 -3.073947 -1.172700 -0.925086 12 6 0 -3.342174 1.480909 -1.228044 13 1 0 -2.934824 0.668700 -1.871261 14 1 0 -3.031831 2.420798 -1.719960 15 6 0 -2.623010 1.427423 0.034254 16 1 0 -3.196546 1.184132 0.921828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111218 0.000000 3 H 1.102306 1.781095 0.000000 4 C 1.538800 2.157009 2.175174 0.000000 5 H 2.149738 2.445757 2.465548 1.101628 0.000000 6 H 2.171908 3.073458 2.499504 1.103183 1.780463 7 C 1.541160 2.160686 2.158212 2.603312 3.520912 8 H 2.147849 2.402520 2.476248 3.516290 4.289286 9 H 2.191816 3.085303 2.464572 2.953645 3.913917 10 C 2.463923 2.752973 3.406747 2.965997 3.963242 11 H 3.064301 3.580811 3.957884 3.125952 4.201021 12 C 2.605871 2.855070 3.545228 1.554866 2.175026 13 H 3.115429 3.596372 4.029505 2.167440 3.011125 14 H 3.501557 3.662683 4.323711 2.199140 2.360086 15 C 2.993331 2.761442 4.063528 2.601407 3.115353 16 H 2.572815 2.035406 3.610484 2.749521 3.225518 6 7 8 9 10 6 H 0.000000 7 C 2.885397 0.000000 8 H 3.884193 1.105846 0.000000 9 H 2.806634 1.107388 1.785319 0.000000 10 C 3.358924 1.477735 2.134526 2.144178 0.000000 11 H 3.222935 2.133471 2.980681 2.308093 1.095385 12 C 2.167793 3.159858 4.112955 3.647411 2.724842 13 H 2.291839 3.204112 4.248113 3.439050 2.557097 14 H 2.685768 4.238763 5.183481 4.675140 3.809013 15 C 3.443124 3.315108 4.010950 4.112375 2.498725 16 H 3.712919 2.888119 3.332276 3.873702 2.290832 11 12 13 14 15 11 H 0.000000 12 C 2.684282 0.000000 13 H 2.074936 1.113259 0.000000 14 H 3.680601 1.105299 1.761292 0.000000 15 C 2.807902 1.453772 2.074579 2.056988 0.000000 16 H 2.996795 2.175139 2.852282 2.921561 1.084398 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 -0.790212 0.937970 0.471162 2 1 0 -0.547222 0.675672 1.523285 3 1 0 -1.396619 1.858114 0.497295 4 6 0 0.533237 1.207084 -0.266379 5 1 0 1.051481 2.026019 0.257408 6 1 0 0.319276 1.547970 -1.293525 7 6 0 -1.654799 -0.195323 -0.114765 8 1 0 -2.500332 -0.357035 0.579367 9 1 0 -2.078688 0.103376 -1.093236 10 6 0 -0.839570 -1.421907 -0.235567 11 1 0 -0.497890 -1.569525 -1.265777 12 6 0 1.490883 -0.014802 -0.353095 13 1 0 1.294538 -0.525807 -1.322460 14 1 0 2.541529 0.323128 -0.413355 15 6 0 1.451708 -1.034101 0.682737 16 1 0 0.666441 -0.955438 1.426436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9185669 3.3673041 2.4394368 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 143.8245650303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.003509 -0.008753 0.003916 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.262795227462 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 0.006181365 0.003533239 -0.000154614 2 1 -0.001869831 0.000153882 0.001687371 3 1 -0.001990258 0.000782381 -0.000525928 4 6 0.005010043 -0.003959196 0.001686036 5 1 -0.001390091 0.002055518 -0.001676246 6 1 -0.001948516 0.001159492 -0.001378035 7 6 0.005905903 -0.002112044 -0.004953699 8 1 0.000270641 -0.003255842 0.002180714 9 1 -0.004993752 0.000149530 0.000969416 10 6 -0.007431105 0.002187175 -0.006133900 11 1 0.003587970 -0.003781281 0.004188483 12 6 -0.010931785 -0.004325164 0.007941165 13 1 0.005116064 -0.000183513 -0.003270205 14 1 0.000395560 0.003562927 -0.004825232 15 6 0.001334157 0.000558290 0.001469937 16 1 0.002753635 0.003474606 0.002794739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010931785 RMS 0.003750390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005288277 RMS 0.001861262 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.13D-02 DEPred=-1.06D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 8.4853D-01 1.2678D+00 Trust test= 1.07D+00 RLast= 4.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00368 0.01013 0.01765 0.02543 Eigenvalues --- 0.02843 0.03506 0.03696 0.04535 0.04636 Eigenvalues --- 0.04751 0.05181 0.05607 0.05760 0.07542 Eigenvalues --- 0.08244 0.08577 0.08637 0.08711 0.09999 Eigenvalues --- 0.10471 0.10826 0.11841 0.12490 0.18531 Eigenvalues --- 0.19420 0.21117 0.26135 0.26806 0.27495 Eigenvalues --- 0.28295 0.31790 0.36623 0.37189 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37341 0.43796 RFO step: Lambda=-3.52813906D-03 EMin= 2.49129964D-03 Quartic linear search produced a step of 0.28014. Iteration 1 RMS(Cart)= 0.04452775 RMS(Int)= 0.00229244 Iteration 2 RMS(Cart)= 0.00218746 RMS(Int)= 0.00049006 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00049006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09990 0.00109 0.00331 0.00151 0.00483 2.10472 R2 2.08306 0.00200 0.00124 0.00489 0.00613 2.08919 R3 2.90791 -0.00157 -0.02021 -0.00037 -0.02065 2.88726 R4 2.91237 0.00278 -0.01593 0.01288 -0.00325 2.90912 R5 2.08177 0.00237 0.00141 0.00593 0.00734 2.08911 R6 2.08471 0.00125 0.00208 0.00224 0.00432 2.08904 R7 2.93827 -0.00302 -0.02335 -0.00362 -0.02678 2.91149 R8 2.08975 0.00300 0.00342 0.00725 0.01067 2.10042 R9 2.09266 0.00093 0.00401 0.00073 0.00474 2.09740 R10 2.79251 -0.00215 -0.02098 0.00385 -0.01734 2.77517 R11 2.06998 -0.00153 0.00398 -0.00657 -0.00259 2.06739 R12 4.72191 0.00374 0.02964 0.07413 0.10383 4.82573 R13 2.10375 0.00390 0.00465 0.00963 0.01428 2.11803 R14 2.08871 0.00529 0.00367 0.01453 0.01821 2.10692 R15 2.74723 0.00306 -0.03251 0.02441 -0.00790 2.73933 R16 2.04922 0.00005 0.00189 -0.00208 -0.00019 2.04902 A1 1.87013 -0.00076 -0.00041 -0.00921 -0.00932 1.86081 A2 1.88286 0.00081 0.00368 0.01943 0.02265 1.90551 A3 1.88501 0.00124 0.00376 0.01058 0.01394 1.89895 A4 1.91613 -0.00005 -0.00630 -0.01203 -0.01841 1.89772 A5 1.89044 -0.00022 -0.00486 0.00024 -0.00498 1.88546 A6 2.01404 -0.00100 0.00429 -0.00886 -0.00432 2.00971 A7 1.88254 0.00133 -0.00112 0.00380 0.00251 1.88505 A8 1.91080 -0.00055 0.00159 0.00321 0.00469 1.91550 A9 2.00315 -0.00067 0.00430 -0.00059 0.00373 2.00688 A10 1.87992 -0.00121 -0.00238 -0.01933 -0.02161 1.85832 A11 1.89754 -0.00106 -0.00700 0.00085 -0.00615 1.89139 A12 1.88636 0.00208 0.00424 0.01044 0.01449 1.90085 A13 1.87322 0.00198 -0.00178 0.00941 0.00685 1.88007 A14 1.93084 -0.00164 -0.00090 -0.00540 -0.00596 1.92488 A15 1.90918 -0.00143 -0.00897 -0.01295 -0.02234 1.88684 A16 1.87694 -0.00136 -0.00311 -0.01761 -0.02054 1.85641 A17 1.93023 -0.00127 -0.00371 -0.01970 -0.02342 1.90681 A18 1.94210 0.00364 0.01814 0.04479 0.06305 2.00515 A19 1.93995 0.00315 0.02201 0.04994 0.07045 2.01040 A20 1.92517 0.00056 0.00201 0.00926 0.00987 1.93505 A21 1.65141 0.00058 0.01051 0.03335 0.04086 1.69227 A22 1.87617 0.00289 0.00817 0.02448 0.03261 1.90879 A23 1.92648 -0.00201 -0.00778 -0.01840 -0.02626 1.90021 A24 2.08823 0.00080 0.00619 0.01426 0.02021 2.10845 A25 1.83435 -0.00169 -0.00536 -0.03032 -0.03536 1.79899 A26 1.86903 -0.00151 -0.00331 -0.00794 -0.01231 1.85672 A27 1.85337 0.00113 0.00074 0.01149 0.01253 1.86589 A28 1.44211 -0.00310 -0.00503 -0.01494 -0.01998 1.42213 A29 1.15849 0.00383 0.00572 0.03843 0.04460 1.20308 A30 2.04576 0.00163 0.00224 0.02467 0.02732 2.07308 D1 -1.02302 -0.00022 0.00111 -0.01215 -0.01091 -1.03393 D2 -3.06399 0.00077 0.00370 0.00700 0.01088 -3.05311 D3 1.09474 -0.00105 -0.00584 -0.00865 -0.01450 1.08024 D4 1.00934 -0.00069 -0.00067 -0.01868 -0.01950 0.98984 D5 -1.03163 0.00030 0.00192 0.00047 0.00229 -1.02934 D6 3.12710 -0.00152 -0.00762 -0.01519 -0.02309 3.10401 D7 -3.13208 -0.00176 -0.00901 -0.03443 -0.04338 3.10773 D8 1.11014 -0.00077 -0.00642 -0.01528 -0.02159 1.08856 D9 -1.01431 -0.00259 -0.01596 -0.03093 -0.04696 -1.06128 D10 0.91491 -0.00110 -0.01461 -0.00477 -0.01950 0.89541 D11 2.95785 -0.00247 -0.01990 -0.02333 -0.04332 2.91453 D12 -1.17997 0.00006 -0.00366 0.02065 0.01678 -1.16318 D13 -1.10501 -0.00075 -0.01361 0.00038 -0.01321 -1.11822 D14 0.93793 -0.00211 -0.01890 -0.01818 -0.03703 0.90090 D15 3.08330 0.00042 -0.00266 0.02580 0.02308 3.10638 D16 3.02279 0.00021 -0.00452 0.02232 0.01764 3.04043 D17 -1.21745 -0.00116 -0.00981 0.00376 -0.00618 -1.22363 D18 0.92792 0.00137 0.00642 0.04774 0.05392 0.98184 D19 1.63945 0.00032 0.00726 0.01754 0.02550 1.66495 D20 -2.65213 -0.00112 0.00156 -0.01433 -0.01246 -2.66459 D21 -0.49456 -0.00073 0.00059 -0.00343 -0.00281 -0.49737 D22 -2.53419 0.00080 0.00356 0.02267 0.02667 -2.50753 D23 -0.54259 -0.00065 -0.00214 -0.00920 -0.01129 -0.55388 D24 1.61498 -0.00025 -0.00311 0.00170 -0.00164 1.61334 D25 -0.49826 -0.00007 -0.00066 0.00590 0.00558 -0.49268 D26 1.49334 -0.00152 -0.00636 -0.02596 -0.03238 1.46097 D27 -2.63227 -0.00112 -0.00733 -0.01506 -0.02273 -2.65500 D28 -1.75587 -0.00151 -0.03051 -0.10966 -0.14083 -1.89671 D29 0.05236 0.00093 -0.00789 -0.04236 -0.04978 0.00258 D30 2.46776 -0.00230 -0.02016 -0.10147 -0.12266 2.34510 D31 -2.00719 0.00014 0.00246 -0.03417 -0.03160 -2.03880 D32 0.38279 -0.00213 -0.02551 -0.09555 -0.12173 0.26106 D33 2.19103 0.00031 -0.00290 -0.02825 -0.03068 2.16035 D34 -1.04809 -0.00142 0.00734 0.03626 0.04371 -1.00438 D35 1.11696 0.00069 0.01057 0.05723 0.06740 1.18436 D36 0.95161 0.00244 0.03606 0.10823 0.14463 1.09624 D37 3.11667 0.00455 0.03930 0.12921 0.16832 -2.99820 D38 1.14140 0.00164 -0.00904 -0.00679 -0.01556 1.12584 D39 0.11851 -0.00015 -0.01157 -0.03191 -0.04336 0.07515 D40 -0.99613 -0.00156 -0.02157 -0.04356 -0.06471 -1.06084 D41 -2.01902 -0.00335 -0.02410 -0.06867 -0.09251 -2.11152 D42 -2.94922 0.00051 -0.01435 -0.01088 -0.02488 -2.97409 D43 2.31108 -0.00128 -0.01687 -0.03599 -0.05267 2.25841 Item Value Threshold Converged? Maximum Force 0.005288 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.200176 0.001800 NO RMS Displacement 0.044614 0.001200 NO Predicted change in Energy=-2.962712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.461464 0.527898 -0.070035 2 1 0 -5.215373 1.033768 0.891226 3 1 0 -6.564011 0.522585 -0.151289 4 6 0 -4.888093 1.343687 -1.227675 5 1 0 -5.333863 2.354529 -1.187126 6 1 0 -5.203979 0.900136 -2.189728 7 6 0 -4.981935 -0.933211 0.001249 8 1 0 -5.385255 -1.376339 0.937404 9 1 0 -5.414383 -1.521396 -0.834753 10 6 0 -3.514563 -0.929667 0.060186 11 1 0 -3.011339 -1.278628 -0.846377 12 6 0 -3.354267 1.488969 -1.224509 13 1 0 -2.904979 0.701253 -1.883196 14 1 0 -3.080744 2.437373 -1.742961 15 6 0 -2.608151 1.457351 0.017915 16 1 0 -3.140350 1.258800 0.941516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113772 0.000000 3 H 1.105550 1.779598 0.000000 4 C 1.527874 2.166311 2.154418 0.000000 5 H 2.144937 2.465359 2.437671 1.105512 0.000000 6 H 2.167478 3.083872 2.479408 1.105471 1.771254 7 C 1.539437 2.171534 2.155359 2.589078 3.513591 8 H 2.155657 2.416528 2.486088 3.511877 4.293675 9 H 2.187834 3.089899 2.442668 2.939400 3.892743 10 C 2.435544 2.727354 3.384212 2.951832 3.956208 11 H 3.141553 3.636511 4.043389 3.247173 4.325512 12 C 2.587808 2.854341 3.519681 1.540694 2.160877 13 H 3.138984 3.625728 4.052152 2.185216 3.019489 14 H 3.480317 3.669562 4.281703 2.174437 2.322145 15 C 3.002168 2.782032 4.068322 2.600491 3.112324 16 H 2.635341 2.087795 3.668472 2.786970 3.247035 6 7 8 9 10 6 H 0.000000 7 C 2.865457 0.000000 8 H 3.872229 1.111493 0.000000 9 H 2.782812 1.109897 1.778322 0.000000 10 C 3.356251 1.468559 2.113886 2.181829 0.000000 11 H 3.370352 2.172793 2.971010 2.415304 1.094014 12 C 2.167904 3.165240 4.124169 3.668554 2.743344 13 H 2.327857 3.245974 4.292312 3.512337 2.609258 14 H 2.659102 4.244718 5.199954 4.684289 3.844021 15 C 3.452898 3.368963 4.072784 4.180301 2.553669 16 H 3.767213 3.013378 3.461729 4.006975 2.388758 11 12 13 14 15 11 H 0.000000 12 C 2.814281 0.000000 13 H 2.237461 1.120814 0.000000 14 H 3.823264 1.114933 1.750621 0.000000 15 C 2.897438 1.449589 2.067369 2.069897 0.000000 16 H 3.106726 2.188699 2.888816 2.932406 1.084296 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 -0.777551 0.919808 0.487075 2 1 0 -0.538437 0.647762 1.540310 3 1 0 -1.368502 1.853264 0.528023 4 6 0 0.522107 1.194598 -0.267762 5 1 0 1.046837 2.021533 0.245066 6 1 0 0.292874 1.553599 -1.287878 7 6 0 -1.666545 -0.180647 -0.120012 8 1 0 -2.516081 -0.351591 0.576036 9 1 0 -2.110595 0.167070 -1.075933 10 6 0 -0.867958 -1.409010 -0.220248 11 1 0 -0.586376 -1.699641 -1.236668 12 6 0 1.484298 -0.004769 -0.364947 13 1 0 1.320915 -0.534322 -1.339167 14 1 0 2.527908 0.376622 -0.457113 15 6 0 1.498978 -1.029680 0.660065 16 1 0 0.771486 -0.976093 1.462301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9621544 3.3130522 2.4213215 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 143.5635698523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000975 -0.006742 -0.000116 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.259311182265 A.U. after 17 cycles NFock= 16 Conv=0.65D-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 -0.001089646 0.001909892 0.003726813 2 1 -0.000673858 -0.000658971 -0.000397911 3 1 -0.001934204 0.000314660 0.000880998 4 6 0.001358787 -0.000012484 -0.001878517 5 1 -0.001489845 0.001461141 -0.001033486 6 1 -0.000848575 0.000381949 -0.000805502 7 6 0.004143526 -0.004012447 -0.003837687 8 1 0.000302071 -0.002093043 0.001033211 9 1 -0.000595534 0.000961797 0.001158695 10 6 -0.001566936 0.001797811 -0.006111873 11 1 -0.001705980 -0.002766425 0.004762240 12 6 -0.002472575 -0.002365533 0.001339031 13 1 0.001536540 0.000764191 -0.000657736 14 1 0.001658839 0.001010757 -0.001509695 15 6 0.001707960 0.000112432 0.003480730 16 1 0.001669432 0.003194273 -0.000149310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006111873 RMS 0.002141521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003903991 RMS 0.001330501 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.48D-03 DEPred=-2.96D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 1.4270D+00 1.2702D+00 Trust test= 1.18D+00 RLast= 4.23D-01 DXMaxT set to 1.27D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00365 0.00979 0.01547 0.02104 Eigenvalues --- 0.02888 0.03408 0.03559 0.04323 0.04584 Eigenvalues --- 0.04700 0.05021 0.05666 0.05715 0.07707 Eigenvalues --- 0.08337 0.08519 0.08673 0.08715 0.10167 Eigenvalues --- 0.10436 0.10821 0.12174 0.12661 0.18432 Eigenvalues --- 0.19356 0.20682 0.26372 0.26895 0.27400 Eigenvalues --- 0.28342 0.33223 0.36752 0.37194 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37263 Eigenvalues --- 0.37822 0.43012 RFO step: Lambda=-1.99821619D-03 EMin= 2.32053118D-03 Quartic linear search produced a step of 0.68438. Iteration 1 RMS(Cart)= 0.06362535 RMS(Int)= 0.00625775 Iteration 2 RMS(Cart)= 0.00568286 RMS(Int)= 0.00088862 Iteration 3 RMS(Cart)= 0.00006723 RMS(Int)= 0.00088579 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00088579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10472 -0.00079 0.00330 -0.00476 -0.00146 2.10327 R2 2.08919 0.00186 0.00420 0.00458 0.00878 2.09796 R3 2.88726 0.00390 -0.01413 0.01754 0.00325 2.89052 R4 2.90912 0.00371 -0.00223 0.00856 0.00568 2.91480 R5 2.08911 0.00190 0.00502 0.00435 0.00938 2.09849 R6 2.08904 0.00079 0.00296 0.00126 0.00422 2.09325 R7 2.91149 0.00309 -0.01833 0.01235 -0.00561 2.90588 R8 2.10042 0.00160 0.00730 0.00326 0.01056 2.11098 R9 2.09740 -0.00115 0.00324 -0.00568 -0.00243 2.09497 R10 2.77517 -0.00225 -0.01187 -0.01528 -0.02756 2.74762 R11 2.06739 -0.00385 -0.00177 -0.01381 -0.01558 2.05180 R12 4.82573 0.00281 0.07106 0.04768 0.11910 4.94484 R13 2.11803 0.00047 0.00977 -0.00229 0.00749 2.12552 R14 2.10692 0.00197 0.01246 0.00245 0.01491 2.12182 R15 2.73933 0.00273 -0.00541 -0.00462 -0.00979 2.72954 R16 2.04902 -0.00153 -0.00013 -0.00778 -0.00791 2.04111 A1 1.86081 -0.00073 -0.00638 -0.00272 -0.00905 1.85177 A2 1.90551 0.00068 0.01550 0.00277 0.01811 1.92362 A3 1.89895 0.00060 0.00954 -0.00380 0.00572 1.90467 A4 1.89772 0.00114 -0.01260 0.01250 0.00017 1.89789 A5 1.88546 0.00046 -0.00341 0.00650 0.00311 1.88857 A6 2.00971 -0.00208 -0.00296 -0.01447 -0.01792 1.99179 A7 1.88505 0.00065 0.00172 0.00631 0.00789 1.89294 A8 1.91550 0.00002 0.00321 -0.00580 -0.00216 1.91334 A9 2.00688 -0.00107 0.00255 0.00004 0.00178 2.00865 A10 1.85832 -0.00077 -0.01479 -0.00702 -0.02186 1.83645 A11 1.89139 0.00039 -0.00421 0.01066 0.00675 1.89814 A12 1.90085 0.00078 0.00992 -0.00446 0.00552 1.90638 A13 1.88007 0.00057 0.00469 0.00754 0.01178 1.89185 A14 1.92488 -0.00006 -0.00408 0.00252 -0.00089 1.92400 A15 1.88684 0.00004 -0.01529 -0.00437 -0.02162 1.86523 A16 1.85641 -0.00039 -0.01405 -0.00149 -0.01535 1.84105 A17 1.90681 -0.00089 -0.01603 -0.01126 -0.02650 1.88032 A18 2.00515 0.00072 0.04315 0.00720 0.05088 2.05603 A19 2.01040 -0.00033 0.04822 0.00013 0.04438 2.05478 A20 1.93505 0.00196 0.00676 0.01445 0.01723 1.95228 A21 1.69227 0.00110 0.02796 0.04890 0.07255 1.76482 A22 1.90879 0.00057 0.02232 0.00212 0.02469 1.93348 A23 1.90021 0.00044 -0.01798 0.01402 -0.00392 1.89629 A24 2.10845 0.00138 0.01383 0.00629 0.01911 2.12756 A25 1.79899 -0.00081 -0.02420 -0.01009 -0.03419 1.76480 A26 1.85672 -0.00090 -0.00842 -0.00409 -0.01353 1.84319 A27 1.86589 -0.00106 0.00857 -0.01147 -0.00239 1.86350 A28 1.42213 -0.00219 -0.01368 -0.01041 -0.02422 1.39792 A29 1.20308 0.00300 0.03052 0.04032 0.07131 1.27440 A30 2.07308 0.00088 0.01870 -0.01348 0.00511 2.07819 D1 -1.03393 -0.00060 -0.00747 -0.02058 -0.02800 -1.06193 D2 -3.05311 -0.00006 0.00745 -0.01263 -0.00523 -3.05833 D3 1.08024 -0.00032 -0.00992 -0.00216 -0.01215 1.06810 D4 0.98984 -0.00047 -0.01335 -0.01540 -0.02874 0.96110 D5 -1.02934 0.00008 0.00157 -0.00746 -0.00597 -1.03531 D6 3.10401 -0.00019 -0.01580 0.00301 -0.01289 3.09112 D7 3.10773 -0.00043 -0.02969 -0.00739 -0.03666 3.07107 D8 1.08856 0.00011 -0.01477 0.00055 -0.01389 1.07467 D9 -1.06128 -0.00016 -0.03214 0.01102 -0.02081 -1.08209 D10 0.89541 -0.00042 -0.01335 0.04997 0.03647 0.93187 D11 2.91453 -0.00059 -0.02965 0.05378 0.02431 2.93884 D12 -1.16318 0.00030 0.01149 0.06153 0.07279 -1.09039 D13 -1.11822 -0.00011 -0.00904 0.05170 0.04249 -1.07573 D14 0.90090 -0.00029 -0.02534 0.05552 0.03033 0.93123 D15 3.10638 0.00061 0.01579 0.06326 0.07881 -3.09800 D16 3.04043 -0.00053 0.01207 0.04037 0.05187 3.09230 D17 -1.22363 -0.00071 -0.00423 0.04419 0.03971 -1.18392 D18 0.98184 0.00019 0.03690 0.05194 0.08819 1.07004 D19 1.66495 -0.00009 0.01745 -0.04429 -0.02608 1.63887 D20 -2.66459 -0.00052 -0.00853 -0.04784 -0.05595 -2.72054 D21 -0.49737 -0.00048 -0.00192 -0.04566 -0.04734 -0.54471 D22 -2.50753 0.00033 0.01825 -0.02822 -0.00958 -2.51710 D23 -0.55388 -0.00011 -0.00772 -0.03177 -0.03944 -0.59332 D24 1.61334 -0.00007 -0.00112 -0.02959 -0.03083 1.58250 D25 -0.49268 0.00004 0.00382 -0.03316 -0.02890 -0.52158 D26 1.46097 -0.00040 -0.02216 -0.03671 -0.05876 1.40221 D27 -2.65500 -0.00036 -0.01556 -0.03454 -0.05015 -2.70515 D28 -1.89671 -0.00229 -0.09638 -0.14409 -0.24094 -2.13764 D29 0.00258 0.00012 -0.03407 -0.07431 -0.10762 -0.10504 D30 2.34510 -0.00251 -0.08394 -0.14449 -0.22951 2.11559 D31 -2.03880 -0.00010 -0.02163 -0.07472 -0.09619 -2.13499 D32 0.26106 -0.00183 -0.08331 -0.13913 -0.22320 0.03786 D33 2.16035 0.00057 -0.02099 -0.06935 -0.08989 2.07046 D34 -1.00438 -0.00075 0.02991 0.05355 0.08343 -0.92095 D35 1.18436 0.00016 0.04613 0.02543 0.07086 1.25522 D36 1.09624 0.00015 0.09898 0.08407 0.18436 1.28060 D37 -2.99820 0.00107 0.11520 0.05595 0.17178 -2.82641 D38 1.12584 0.00078 -0.01065 0.01152 0.00140 1.12724 D39 0.07515 -0.00094 -0.02967 -0.03758 -0.06721 0.00794 D40 -1.06084 -0.00026 -0.04429 0.00747 -0.03597 -1.09681 D41 -2.11152 -0.00198 -0.06331 -0.04163 -0.10458 -2.21610 D42 -2.97409 0.00148 -0.01702 0.02541 0.00887 -2.96522 D43 2.25841 -0.00024 -0.03605 -0.02369 -0.05974 2.19867 Item Value Threshold Converged? Maximum Force 0.003904 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.294415 0.001800 NO RMS Displacement 0.066636 0.001200 NO Predicted change in Energy=-1.860746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.457449 0.523726 -0.054934 2 1 0 -5.192788 0.991376 0.919760 3 1 0 -6.566098 0.537233 -0.111905 4 6 0 -4.895844 1.354814 -1.209732 5 1 0 -5.344730 2.369463 -1.163488 6 1 0 -5.236607 0.929730 -2.174195 7 6 0 -4.992877 -0.947091 -0.052587 8 1 0 -5.414241 -1.448420 0.852396 9 1 0 -5.425536 -1.487278 -0.918624 10 6 0 -3.545314 -0.932135 0.083006 11 1 0 -2.960348 -1.420265 -0.690579 12 6 0 -3.364394 1.492130 -1.229734 13 1 0 -2.901409 0.702187 -1.882999 14 1 0 -3.094868 2.424809 -1.793820 15 6 0 -2.582748 1.499105 -0.015117 16 1 0 -3.087496 1.397723 0.934401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113001 0.000000 3 H 1.110194 1.776671 0.000000 4 C 1.529596 2.180596 2.159493 0.000000 5 H 2.156001 2.502426 2.440212 1.110473 0.000000 6 H 2.169072 3.094879 2.484882 1.107702 1.762399 7 C 1.542445 2.177861 2.163738 2.578210 3.515314 8 H 2.171284 2.450751 2.489873 3.518412 4.317968 9 H 2.188862 3.094762 2.459741 2.905650 3.865351 10 C 2.407243 2.667250 3.364843 2.953852 3.961338 11 H 3.227794 3.659644 4.143440 3.422970 4.502328 12 C 2.588211 2.866026 3.523106 1.537724 2.166987 13 H 3.147540 3.631736 4.073564 2.203856 3.044228 14 H 3.495658 3.717461 4.294323 2.174756 2.337148 15 C 3.035927 2.818526 4.098980 2.607362 3.115256 16 H 2.712808 2.144198 3.733078 2.805222 3.231179 6 7 8 9 10 6 H 0.000000 7 C 2.843076 0.000000 8 H 3.853232 1.117082 0.000000 9 H 2.730216 1.108609 1.771482 0.000000 10 C 3.379641 1.453976 2.086001 2.201518 0.000000 11 H 3.592346 2.182223 2.898819 2.476619 1.085767 12 C 2.171055 3.160289 4.145355 3.636202 2.762803 13 H 2.364259 3.231836 4.292065 3.477785 2.636437 14 H 2.639506 4.243116 5.232958 4.637068 3.872267 15 C 3.468252 3.434239 4.178257 4.220930 2.616694 16 H 3.808026 3.178486 3.677091 4.150104 2.522441 11 12 13 14 15 11 H 0.000000 12 C 2.989312 0.000000 13 H 2.435188 1.124775 0.000000 14 H 4.002478 1.122821 1.735743 0.000000 15 C 3.020190 1.444408 2.055628 2.069536 0.000000 16 H 3.255424 2.183819 2.907944 2.915158 1.080108 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 -0.778326 0.905989 0.507534 2 1 0 -0.545392 0.602651 1.552760 3 1 0 -1.365214 1.845339 0.583133 4 6 0 0.513302 1.193878 -0.259590 5 1 0 1.044926 2.026822 0.247096 6 1 0 0.268589 1.576845 -1.269766 7 6 0 -1.671879 -0.169469 -0.143688 8 1 0 -2.556445 -0.340077 0.516848 9 1 0 -2.085671 0.204504 -1.101778 10 6 0 -0.897631 -1.399790 -0.173617 11 1 0 -0.733827 -1.870303 -1.138332 12 6 0 1.474249 0.000441 -0.389531 13 1 0 1.300052 -0.548820 -1.355496 14 1 0 2.514370 0.392562 -0.548009 15 6 0 1.564441 -1.021154 0.627584 16 1 0 0.933683 -0.948891 1.501401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9837415 3.2478238 2.3876736 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 143.1703720668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001231 -0.007942 -0.000989 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.257111833544 A.U. after 17 cycles NFock= 16 Conv=0.80D-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 -0.004969708 0.001231118 0.002498180 2 1 0.000411833 -0.000245803 -0.001470541 3 1 0.000486014 0.000247232 0.000689986 4 6 -0.000799506 0.001316744 -0.001633952 5 1 0.000150970 -0.000680488 0.000432674 6 1 0.000237441 -0.000088672 0.000096540 7 6 -0.001526805 -0.001010410 -0.001168734 8 1 -0.000089020 -0.000685166 0.000179882 9 1 0.001592109 0.000506196 0.000330588 10 6 0.005845347 0.000653358 -0.003971906 11 1 -0.002200296 -0.002353070 0.002177113 12 6 -0.000123308 -0.000297760 -0.005304919 13 1 -0.001768605 0.000175518 0.000449183 14 1 0.000766684 -0.000705771 0.000705572 15 6 0.001397743 -0.000289030 0.005609644 16 1 0.000589106 0.002226005 0.000380691 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845347 RMS 0.001974682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005110948 RMS 0.001076933 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.20D-03 DEPred=-1.86D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 2.1363D+00 1.8250D+00 Trust test= 1.18D+00 RLast= 6.08D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00377 0.00965 0.01325 0.01982 Eigenvalues --- 0.02941 0.03202 0.03481 0.04400 0.04602 Eigenvalues --- 0.04678 0.04975 0.05692 0.05757 0.07614 Eigenvalues --- 0.08398 0.08451 0.08582 0.08743 0.10022 Eigenvalues --- 0.10691 0.11151 0.12306 0.12996 0.18267 Eigenvalues --- 0.19589 0.20115 0.26586 0.27337 0.27994 Eigenvalues --- 0.29078 0.33019 0.36700 0.37118 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37345 Eigenvalues --- 0.37731 0.41368 RFO step: Lambda=-1.22380681D-03 EMin= 1.82932706D-03 Quartic linear search produced a step of 0.42249. Iteration 1 RMS(Cart)= 0.06451085 RMS(Int)= 0.00354100 Iteration 2 RMS(Cart)= 0.00355668 RMS(Int)= 0.00069116 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00069097 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10327 -0.00129 -0.00062 -0.00608 -0.00669 2.09657 R2 2.09796 -0.00052 0.00371 -0.00416 -0.00045 2.09751 R3 2.89052 0.00147 0.00137 -0.00011 0.00116 2.89167 R4 2.91480 0.00223 0.00240 0.00699 0.00894 2.92373 R5 2.09849 -0.00066 0.00396 -0.00451 -0.00055 2.09794 R6 2.09325 -0.00012 0.00178 -0.00231 -0.00053 2.09273 R7 2.90588 0.00179 -0.00237 -0.00221 -0.00438 2.90150 R8 2.11098 0.00049 0.00446 0.00026 0.00473 2.11571 R9 2.09497 -0.00113 -0.00103 -0.00488 -0.00591 2.08906 R10 2.74762 0.00268 -0.01164 0.01160 -0.00026 2.74736 R11 2.05180 -0.00168 -0.00658 -0.00555 -0.01213 2.03967 R12 4.94484 0.00087 0.05032 -0.00407 0.04654 4.99137 R13 2.12552 -0.00111 0.00316 -0.00494 -0.00177 2.12374 R14 2.12182 -0.00076 0.00630 -0.00358 0.00272 2.12454 R15 2.72954 0.00511 -0.00414 0.01964 0.01557 2.74511 R16 2.04111 -0.00015 -0.00334 -0.00064 -0.00398 2.03712 A1 1.85177 -0.00026 -0.00382 0.00386 -0.00017 1.85159 A2 1.92362 0.00016 0.00765 -0.00536 0.00234 1.92596 A3 1.90467 0.00031 0.00242 -0.00010 0.00244 1.90711 A4 1.89789 0.00065 0.00007 0.00548 0.00613 1.90403 A5 1.88857 0.00100 0.00132 0.01106 0.01284 1.90141 A6 1.99179 -0.00174 -0.00757 -0.01335 -0.02197 1.96983 A7 1.89294 -0.00036 0.00333 0.00140 0.00495 1.89789 A8 1.91334 0.00024 -0.00091 -0.00229 -0.00262 1.91072 A9 2.00865 -0.00012 0.00075 -0.00495 -0.00557 2.00308 A10 1.83645 0.00013 -0.00924 0.00489 -0.00453 1.83192 A11 1.89814 0.00052 0.00285 0.00369 0.00709 1.90523 A12 1.90638 -0.00037 0.00233 -0.00176 0.00082 1.90719 A13 1.89185 -0.00042 0.00498 0.00206 0.00731 1.89916 A14 1.92400 0.00020 -0.00038 0.00289 0.00304 1.92704 A15 1.86523 0.00163 -0.00913 0.00721 -0.00384 1.86139 A16 1.84105 0.00033 -0.00649 0.00032 -0.00627 1.83479 A17 1.88032 -0.00055 -0.01119 -0.00601 -0.01642 1.86390 A18 2.05603 -0.00123 0.02150 -0.00633 0.01559 2.07162 A19 2.05478 -0.00124 0.01875 0.00792 0.02369 2.07847 A20 1.95228 -0.00038 0.00728 -0.00641 -0.00275 1.94953 A21 1.76482 0.00236 0.03065 0.04407 0.07279 1.83761 A22 1.93348 -0.00130 0.01043 -0.01027 0.00039 1.93387 A23 1.89629 0.00063 -0.00166 0.00603 0.00465 1.90094 A24 2.12756 0.00059 0.00807 -0.00534 0.00174 2.12929 A25 1.76480 0.00023 -0.01444 0.00477 -0.00977 1.75503 A26 1.84319 0.00074 -0.00572 0.01090 0.00514 1.84833 A27 1.86350 -0.00096 -0.00101 -0.00412 -0.00471 1.85880 A28 1.39792 -0.00105 -0.01023 -0.01029 -0.02112 1.37679 A29 1.27440 0.00263 0.03013 0.04057 0.07101 1.34541 A30 2.07819 0.00072 0.00216 -0.00572 -0.00429 2.07389 D1 -1.06193 -0.00015 -0.01183 0.01620 0.00437 -1.05756 D2 -3.05833 -0.00023 -0.00221 0.01085 0.00845 -3.04988 D3 1.06810 0.00017 -0.00513 0.01867 0.01352 1.08161 D4 0.96110 0.00000 -0.01214 0.02101 0.00902 0.97012 D5 -1.03531 -0.00009 -0.00252 0.01566 0.01310 -1.02221 D6 3.09112 0.00031 -0.00545 0.02347 0.01817 3.10929 D7 3.07107 0.00059 -0.01549 0.03029 0.01524 3.08632 D8 1.07467 0.00051 -0.00587 0.02494 0.01932 1.09399 D9 -1.08209 0.00091 -0.00879 0.03276 0.02439 -1.05770 D10 0.93187 0.00054 0.01541 0.05167 0.06703 0.99890 D11 2.93884 0.00080 0.01027 0.05476 0.06532 3.00416 D12 -1.09039 0.00055 0.03075 0.05392 0.08452 -1.00587 D13 -1.07573 0.00015 0.01795 0.04123 0.05894 -1.01679 D14 0.93123 0.00041 0.01281 0.04433 0.05723 0.98846 D15 -3.09800 0.00016 0.03330 0.04349 0.07644 -3.02156 D16 3.09230 -0.00026 0.02191 0.03499 0.05642 -3.13447 D17 -1.18392 0.00001 0.01678 0.03809 0.05470 -1.12922 D18 1.07004 -0.00025 0.03726 0.03725 0.07391 1.14394 D19 1.63887 0.00019 -0.01102 -0.05952 -0.07039 1.56847 D20 -2.72054 0.00015 -0.02364 -0.05583 -0.07928 -2.79982 D21 -0.54471 -0.00011 -0.02000 -0.06032 -0.08002 -0.62473 D22 -2.51710 0.00003 -0.00405 -0.05830 -0.06240 -2.57950 D23 -0.59332 -0.00002 -0.01666 -0.05461 -0.07129 -0.66461 D24 1.58250 -0.00027 -0.01303 -0.05910 -0.07203 1.51048 D25 -0.52158 0.00027 -0.01221 -0.05146 -0.06353 -0.58510 D26 1.40221 0.00022 -0.02483 -0.04777 -0.07241 1.32979 D27 -2.70515 -0.00003 -0.02119 -0.05226 -0.07315 -2.77831 D28 -2.13764 -0.00165 -0.10180 -0.11199 -0.21359 -2.35123 D29 -0.10504 0.00032 -0.04547 -0.05261 -0.09769 -0.20273 D30 2.11559 -0.00172 -0.09697 -0.11505 -0.21211 1.90348 D31 -2.13499 0.00025 -0.04064 -0.05567 -0.09621 -2.23120 D32 0.03786 -0.00091 -0.09430 -0.10661 -0.20118 -0.16332 D33 2.07046 0.00106 -0.03798 -0.04722 -0.08528 1.98518 D34 -0.92095 -0.00013 0.03525 0.03422 0.06921 -0.85175 D35 1.25522 0.00008 0.02994 0.01565 0.04519 1.30041 D36 1.28060 -0.00032 0.07789 0.06854 0.14760 1.42820 D37 -2.82641 -0.00010 0.07258 0.04996 0.12358 -2.70283 D38 1.12724 0.00123 0.00059 0.03900 0.03954 1.16678 D39 0.00794 -0.00095 -0.02840 -0.00651 -0.03500 -0.02705 D40 -1.09681 0.00187 -0.01520 0.04734 0.03236 -1.06444 D41 -2.21610 -0.00031 -0.04418 0.00183 -0.04218 -2.25828 D42 -2.96522 0.00168 0.00375 0.03924 0.04300 -2.92223 D43 2.19867 -0.00049 -0.02524 -0.00627 -0.03155 2.16712 Item Value Threshold Converged? Maximum Force 0.005111 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.292547 0.001800 NO RMS Displacement 0.065420 0.001200 NO Predicted change in Energy=-1.013304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.461889 0.524617 -0.043854 2 1 0 -5.174616 0.961775 0.934547 3 1 0 -6.571187 0.545067 -0.076077 4 6 0 -4.912070 1.377028 -1.189554 5 1 0 -5.340617 2.398211 -1.111842 6 1 0 -5.285255 0.983065 -2.154911 7 6 0 -4.984639 -0.945798 -0.105970 8 1 0 -5.430350 -1.506718 0.754367 9 1 0 -5.381551 -1.442082 -1.010545 10 6 0 -3.546365 -0.926207 0.105297 11 1 0 -2.913697 -1.520980 -0.535770 12 6 0 -3.380680 1.475662 -1.240401 13 1 0 -2.948133 0.649633 -1.867768 14 1 0 -3.093423 2.372600 -1.854361 15 6 0 -2.572019 1.524842 -0.034650 16 1 0 -3.066254 1.516391 0.923339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109460 0.000000 3 H 1.109955 1.773532 0.000000 4 C 1.530207 2.180177 2.164407 0.000000 5 H 2.160015 2.505716 2.453825 1.110184 0.000000 6 H 2.167473 3.091512 2.483348 1.107424 1.758891 7 C 1.547173 2.181193 2.177316 2.564165 3.510114 8 H 2.182767 2.488237 2.490174 3.516167 4.328887 9 H 2.192909 3.099151 2.497444 2.863535 3.841847 10 C 2.407564 2.627419 3.368544 2.974337 3.968945 11 H 3.304501 3.665742 4.225767 3.580416 4.645628 12 C 2.582178 2.865779 3.521505 1.535406 2.170019 13 H 3.108256 3.592719 4.043218 2.201391 3.058256 14 H 3.507507 3.754970 4.312425 2.177294 2.366827 15 C 3.058084 2.833707 4.117647 2.613712 3.096491 16 H 2.767335 2.180118 3.771850 2.809053 3.176838 6 7 8 9 10 6 H 0.000000 7 C 2.830026 0.000000 8 H 3.831967 1.119584 0.000000 9 H 2.683316 1.105484 1.766770 0.000000 10 C 3.431851 1.453839 2.075496 2.208877 0.000000 11 H 3.810007 2.191886 2.828109 2.514347 1.079348 12 C 2.169422 3.118187 4.132171 3.545356 2.758139 13 H 2.378186 3.129967 4.205573 3.321389 2.595022 14 H 2.612521 4.200635 5.226451 4.527621 3.863618 15 C 3.485783 3.453966 4.240632 4.201009 2.641321 16 H 3.831975 3.286647 3.841443 4.225289 2.620302 11 12 13 14 15 11 H 0.000000 12 C 3.113590 0.000000 13 H 2.546953 1.123836 0.000000 14 H 4.114724 1.124260 1.729134 0.000000 15 C 3.105623 1.452648 2.065859 2.074103 0.000000 16 H 3.373114 2.186846 2.924979 2.906794 1.077999 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 -0.774010 0.911190 0.521734 2 1 0 -0.542544 0.580815 1.555260 3 1 0 -1.355618 1.851202 0.622284 4 6 0 0.517487 1.201373 -0.245966 5 1 0 1.068355 2.011644 0.276062 6 1 0 0.269547 1.619323 -1.241069 7 6 0 -1.657471 -0.154579 -0.169192 8 1 0 -2.582696 -0.308157 0.442233 9 1 0 -2.016061 0.216723 -1.146761 10 6 0 -0.913903 -1.403161 -0.126781 11 1 0 -0.860204 -2.012374 -1.016145 12 6 0 1.447034 -0.008009 -0.421493 13 1 0 1.204788 -0.563567 -1.367897 14 1 0 2.482819 0.359715 -0.657904 15 6 0 1.594162 -1.021711 0.608530 16 1 0 1.051818 -0.905935 1.532945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9349568 3.2497048 2.3792244 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 143.0054729350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002858 -0.006018 0.002098 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.255851831532 A.U. after 17 cycles NFock= 16 Conv=0.83D-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 -0.005060622 -0.002100684 0.000345505 2 1 0.000743777 0.000139829 -0.000282523 3 1 0.001116896 -0.000183187 0.000335876 4 6 -0.001597332 0.001945192 -0.001076746 5 1 0.000536633 -0.000611128 0.000841022 6 1 0.000312263 -0.000203491 -0.000292943 7 6 0.000250842 0.003214308 0.002098981 8 1 -0.000014313 0.000042161 -0.000218287 9 1 0.001983187 -0.000100890 -0.000507057 10 6 0.003987031 0.000649473 -0.002227295 11 1 -0.002082372 -0.002726774 0.000006310 12 6 0.003568307 0.000731834 -0.003118825 13 1 -0.001885176 -0.000183231 0.001139690 14 1 0.000201365 -0.000946703 0.001545350 15 6 -0.001821977 -0.001625299 0.000806599 16 1 -0.000238507 0.001958589 0.000604342 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060622 RMS 0.001679871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003108319 RMS 0.000907721 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.26D-03 DEPred=-1.01D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 3.0692D+00 1.6809D+00 Trust test= 1.24D+00 RLast= 5.60D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00433 0.00936 0.01132 0.01898 Eigenvalues --- 0.03003 0.03031 0.03388 0.04453 0.04612 Eigenvalues --- 0.04689 0.04983 0.05642 0.05891 0.07505 Eigenvalues --- 0.08250 0.08394 0.08441 0.08699 0.09483 Eigenvalues --- 0.10807 0.11253 0.11859 0.12568 0.18047 Eigenvalues --- 0.18681 0.19983 0.26813 0.27471 0.28044 Eigenvalues --- 0.30218 0.32349 0.36757 0.37111 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37480 Eigenvalues --- 0.37791 0.43128 RFO step: Lambda=-1.23654737D-03 EMin= 1.44232101D-03 Quartic linear search produced a step of 0.74395. Iteration 1 RMS(Cart)= 0.07092164 RMS(Int)= 0.00563397 Iteration 2 RMS(Cart)= 0.00510646 RMS(Int)= 0.00088809 Iteration 3 RMS(Cart)= 0.00004437 RMS(Int)= 0.00088692 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00088692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09657 0.00000 -0.00498 -0.00008 -0.00506 2.09151 R2 2.09751 -0.00113 -0.00034 -0.00399 -0.00433 2.09318 R3 2.89167 0.00121 0.00086 0.00948 0.01033 2.90200 R4 2.92373 -0.00076 0.00665 0.00014 0.00648 2.93021 R5 2.09794 -0.00071 -0.00041 -0.00201 -0.00242 2.09552 R6 2.09273 0.00022 -0.00039 0.00125 0.00085 2.09358 R7 2.90150 0.00153 -0.00326 0.00707 0.00382 2.90532 R8 2.11571 -0.00018 0.00352 0.00052 0.00404 2.11975 R9 2.08906 -0.00025 -0.00439 -0.00121 -0.00561 2.08345 R10 2.74736 0.00000 -0.00019 -0.00378 -0.00393 2.74343 R11 2.03967 0.00028 -0.00902 -0.00047 -0.00949 2.03018 R12 4.99137 -0.00026 0.03462 -0.01846 0.01643 5.00781 R13 2.12374 -0.00123 -0.00132 -0.00381 -0.00513 2.11862 R14 2.12454 -0.00155 0.00202 -0.00414 -0.00212 2.12243 R15 2.74511 -0.00004 0.01158 -0.00170 0.00968 2.75479 R16 2.03712 0.00063 -0.00296 0.00174 -0.00122 2.03590 A1 1.85159 0.00003 -0.00013 0.00260 0.00228 1.85387 A2 1.92596 0.00003 0.00174 -0.00810 -0.00657 1.91939 A3 1.90711 -0.00036 0.00182 -0.00761 -0.00575 1.90137 A4 1.90403 0.00037 0.00456 0.00790 0.01328 1.91731 A5 1.90141 0.00077 0.00956 0.00749 0.01756 1.91897 A6 1.96983 -0.00077 -0.01634 -0.00174 -0.01943 1.95040 A7 1.89789 -0.00024 0.00368 -0.00055 0.00365 1.90153 A8 1.91072 0.00060 -0.00195 0.00146 0.00020 1.91093 A9 2.00308 -0.00068 -0.00414 -0.00455 -0.01072 1.99236 A10 1.83192 0.00022 -0.00337 0.00634 0.00267 1.83459 A11 1.90523 0.00076 0.00527 0.00207 0.00801 1.91324 A12 1.90719 -0.00057 0.00061 -0.00376 -0.00263 1.90457 A13 1.89916 -0.00094 0.00544 0.00133 0.00726 1.90642 A14 1.92704 0.00009 0.00226 0.00116 0.00360 1.93064 A15 1.86139 0.00285 -0.00286 0.02557 0.02178 1.88317 A16 1.83479 0.00067 -0.00466 0.00008 -0.00487 1.82992 A17 1.86390 -0.00050 -0.01221 -0.00296 -0.01477 1.84913 A18 2.07162 -0.00229 0.01160 -0.02468 -0.01323 2.05839 A19 2.07847 -0.00160 0.01762 -0.01057 0.00256 2.08103 A20 1.94953 -0.00166 -0.00204 -0.01046 -0.01596 1.93357 A21 1.83761 0.00311 0.05415 0.06037 0.11310 1.95071 A22 1.93387 -0.00143 0.00029 -0.01195 -0.01113 1.92274 A23 1.90094 0.00057 0.00346 0.00956 0.01367 1.91460 A24 2.12929 0.00059 0.00129 -0.00549 -0.00623 2.12306 A25 1.75503 0.00066 -0.00727 0.01153 0.00410 1.75913 A26 1.84833 0.00054 0.00382 0.00693 0.01131 1.85964 A27 1.85880 -0.00090 -0.00350 -0.00716 -0.00985 1.84895 A28 1.37679 0.00026 -0.01572 -0.00695 -0.02368 1.35311 A29 1.34541 0.00167 0.05283 0.05162 0.10526 1.45067 A30 2.07389 0.00080 -0.00319 -0.00835 -0.01341 2.06049 D1 -1.05756 0.00010 0.00325 0.03691 0.04023 -1.01733 D2 -3.04988 -0.00035 0.00629 0.02891 0.03497 -3.01491 D3 1.08161 0.00043 0.01006 0.03602 0.04595 1.12756 D4 0.97012 0.00036 0.00671 0.04005 0.04698 1.01709 D5 -1.02221 -0.00008 0.00975 0.03205 0.04172 -0.98049 D6 3.10929 0.00070 0.01352 0.03916 0.05270 -3.12120 D7 3.08632 0.00109 0.01134 0.05397 0.06561 -3.13126 D8 1.09399 0.00065 0.01438 0.04597 0.06035 1.15434 D9 -1.05770 0.00143 0.01815 0.05308 0.07133 -0.98637 D10 0.99890 0.00060 0.04987 0.01015 0.06008 1.05898 D11 3.00416 0.00092 0.04859 0.01164 0.06037 3.06452 D12 -1.00587 0.00016 0.06288 -0.00020 0.06233 -0.94354 D13 -1.01679 0.00033 0.04385 0.00709 0.05082 -0.96597 D14 0.98846 0.00066 0.04258 0.00858 0.05111 1.03957 D15 -3.02156 -0.00010 0.05686 -0.00326 0.05307 -2.96849 D16 -3.13447 -0.00017 0.04197 -0.00705 0.03462 -3.09985 D17 -1.12922 0.00015 0.04070 -0.00557 0.03491 -1.09431 D18 1.14394 -0.00060 0.05498 -0.01740 0.03687 1.18081 D19 1.56847 -0.00012 -0.05237 -0.05826 -0.11063 1.45784 D20 -2.79982 0.00025 -0.05898 -0.04559 -0.10427 -2.90409 D21 -0.62473 0.00002 -0.05953 -0.05112 -0.11030 -0.73504 D22 -2.57950 -0.00033 -0.04642 -0.06059 -0.10733 -2.68683 D23 -0.66461 0.00003 -0.05303 -0.04792 -0.10097 -0.76558 D24 1.51048 -0.00020 -0.05358 -0.05345 -0.10700 1.40348 D25 -0.58510 0.00004 -0.04726 -0.05395 -0.10123 -0.68633 D26 1.32979 0.00040 -0.05387 -0.04128 -0.09487 1.23492 D27 -2.77831 0.00017 -0.05442 -0.04682 -0.10090 -2.87921 D28 -2.35123 -0.00128 -0.15890 -0.06866 -0.22665 -2.57788 D29 -0.20273 0.00025 -0.07268 -0.00156 -0.07419 -0.27692 D30 1.90348 -0.00135 -0.15780 -0.08113 -0.23826 1.66522 D31 -2.23120 0.00019 -0.07158 -0.01403 -0.08580 -2.31701 D32 -0.16332 -0.00037 -0.14967 -0.06313 -0.21257 -0.37590 D33 1.98518 0.00117 -0.06345 0.00397 -0.06012 1.92506 D34 -0.85175 -0.00027 0.05149 -0.00469 0.04600 -0.80575 D35 1.30041 -0.00014 0.03362 -0.03095 0.00206 1.30246 D36 1.42820 -0.00113 0.10980 0.02021 0.13212 1.56032 D37 -2.70283 -0.00099 0.09194 -0.00605 0.08818 -2.61465 D38 1.16678 0.00079 0.02942 0.03742 0.06649 1.23327 D39 -0.02705 -0.00107 -0.02604 -0.02446 -0.05058 -0.07763 D40 -1.06444 0.00181 0.02408 0.05240 0.07649 -0.98795 D41 -2.25828 -0.00005 -0.03138 -0.00948 -0.04058 -2.29886 D42 -2.92223 0.00121 0.03199 0.03962 0.07136 -2.85086 D43 2.16712 -0.00065 -0.02347 -0.02226 -0.04571 2.12142 Item Value Threshold Converged? Maximum Force 0.003108 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.273520 0.001800 NO RMS Displacement 0.072929 0.001200 NO Predicted change in Energy=-1.075990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477720 0.522273 -0.039334 2 1 0 -5.181097 0.933100 0.944638 3 1 0 -6.585211 0.530745 -0.057009 4 6 0 -4.931313 1.411906 -1.165517 5 1 0 -5.322039 2.441201 -1.033039 6 1 0 -5.339741 1.070709 -2.137196 7 6 0 -4.957909 -0.934091 -0.154091 8 1 0 -5.415780 -1.555038 0.660181 9 1 0 -5.305470 -1.397575 -1.092134 10 6 0 -3.530365 -0.920369 0.109609 11 1 0 -2.897486 -1.629595 -0.391029 12 6 0 -3.396626 1.449089 -1.249381 13 1 0 -3.019886 0.567711 -1.830895 14 1 0 -3.074243 2.293902 -1.915568 15 6 0 -2.567447 1.543081 -0.054085 16 1 0 -3.060414 1.660060 0.896699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106782 0.000000 3 H 1.107665 1.771080 0.000000 4 C 1.535674 2.178164 2.177295 0.000000 5 H 2.166557 2.491071 2.489594 1.108903 0.000000 6 H 2.172751 3.088981 2.483935 1.107876 1.760035 7 C 1.550602 2.177939 2.191639 2.554876 3.506812 8 H 2.192801 2.515317 2.496481 3.517191 4.341164 9 H 2.196332 3.097734 2.535279 2.835235 3.839266 10 C 2.428084 2.618690 3.386086 3.004681 3.976920 11 H 3.378140 3.683244 4.286951 3.739921 4.781423 12 C 2.579565 2.874770 3.525931 1.537427 2.176765 13 H 3.041826 3.536654 3.982409 2.192931 3.073507 14 H 3.526418 3.804129 4.346247 2.188425 2.419327 15 C 3.084146 2.863684 4.143339 2.615406 3.058226 16 H 2.830917 2.242335 3.822187 2.795457 3.073926 6 7 8 9 10 6 H 0.000000 7 C 2.845650 0.000000 8 H 3.837401 1.121722 0.000000 9 H 2.680626 1.102516 1.762831 0.000000 10 C 3.505191 1.451761 2.064153 2.196113 0.000000 11 H 4.037988 2.187512 2.729910 2.518684 1.074325 12 C 2.169582 3.052346 4.092456 3.431022 2.734789 13 H 2.393440 2.970356 4.056086 3.103548 2.498104 14 H 2.584144 4.131699 5.189568 4.391289 3.826346 15 C 3.499728 3.443935 4.268667 4.149912 2.650017 16 H 3.840207 3.381460 3.992562 4.283091 2.738427 11 12 13 14 15 11 H 0.000000 12 C 3.234842 0.000000 13 H 2.629895 1.121124 0.000000 14 H 4.212990 1.123140 1.729121 0.000000 15 C 3.207542 1.457773 2.076800 2.070191 0.000000 16 H 3.536470 2.182478 2.938476 2.882845 1.077354 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 -0.770092 0.939070 0.522090 2 1 0 -0.547115 0.603105 1.552805 3 1 0 -1.349383 1.877960 0.621228 4 6 0 0.537754 1.210707 -0.235568 5 1 0 1.119039 1.979073 0.313419 6 1 0 0.307658 1.669400 -1.217427 7 6 0 -1.629738 -0.140866 -0.184392 8 1 0 -2.590988 -0.274193 0.378175 9 1 0 -1.934470 0.200483 -1.187468 10 6 0 -0.928089 -1.407600 -0.081044 11 1 0 -1.024489 -2.126941 -0.873149 12 6 0 1.408877 -0.037080 -0.454322 13 1 0 1.059540 -0.598413 -1.359744 14 1 0 2.437521 0.272134 -0.782532 15 6 0 1.605054 -1.026865 0.597791 16 1 0 1.180088 -0.826799 1.567362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8560162 3.2816795 2.3793158 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 142.9264541141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.007253 -0.005839 0.005506 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.254491944819 A.U. after 18 cycles NFock= 17 Conv=0.26D-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 -0.000835693 -0.003709333 -0.002882245 2 1 0.000580183 0.000620279 0.000801671 3 1 0.001402788 -0.000456281 -0.000586348 4 6 -0.001706701 0.001090127 0.000361081 5 1 0.000823358 -0.000631010 0.000890034 6 1 0.000278355 -0.000045896 0.000202275 7 6 -0.000967739 0.005609478 0.004851396 8 1 -0.000394390 0.000590895 -0.000463244 9 1 0.000829227 -0.000542703 -0.001680678 10 6 0.003763512 0.002656437 -0.000545744 11 1 -0.000710731 -0.003281733 -0.001254276 12 6 0.003130893 0.001166908 -0.001922648 13 1 -0.000874678 -0.000341745 0.000832477 14 1 -0.000900966 -0.000565931 0.001175163 15 6 -0.004206940 -0.003691610 -0.000784211 16 1 -0.000210478 0.001532117 0.001005295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005609478 RMS 0.001947182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693373 RMS 0.000992125 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.36D-03 DEPred=-1.08D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 3.0692D+00 1.8799D+00 Trust test= 1.26D+00 RLast= 6.27D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00149 0.00453 0.00807 0.01099 0.01751 Eigenvalues --- 0.02726 0.03061 0.03364 0.04383 0.04610 Eigenvalues --- 0.04702 0.04996 0.05544 0.05827 0.07301 Eigenvalues --- 0.08056 0.08259 0.08469 0.08590 0.09056 Eigenvalues --- 0.10419 0.11194 0.11743 0.12713 0.17656 Eigenvalues --- 0.18107 0.20339 0.26911 0.27178 0.28014 Eigenvalues --- 0.30213 0.33315 0.36881 0.37134 0.37228 Eigenvalues --- 0.37230 0.37230 0.37254 0.37282 0.37412 Eigenvalues --- 0.38312 0.44640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.79406916D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83034 -0.83034 Iteration 1 RMS(Cart)= 0.08167478 RMS(Int)= 0.00947191 Iteration 2 RMS(Cart)= 0.00828793 RMS(Int)= 0.00171271 Iteration 3 RMS(Cart)= 0.00011819 RMS(Int)= 0.00170863 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00170863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09151 0.00110 -0.00420 0.00174 -0.00246 2.08906 R2 2.09318 -0.00140 -0.00359 -0.00603 -0.00962 2.08356 R3 2.90200 -0.00140 0.00858 -0.00147 0.00723 2.90923 R4 2.93021 -0.00369 0.00538 -0.01124 -0.00644 2.92377 R5 2.09552 -0.00077 -0.00201 -0.00357 -0.00558 2.08994 R6 2.09358 -0.00027 0.00071 -0.00203 -0.00132 2.09227 R7 2.90532 -0.00074 0.00317 0.00036 0.00337 2.90869 R8 2.11975 -0.00050 0.00335 -0.00108 0.00228 2.12202 R9 2.08345 0.00140 -0.00466 0.00365 -0.00100 2.08245 R10 2.74343 0.00052 -0.00326 0.00789 0.00505 2.74848 R11 2.03018 0.00233 -0.00788 0.00516 -0.00272 2.02746 R12 5.00781 -0.00197 0.01365 -0.06647 -0.05219 4.95562 R13 2.11862 -0.00046 -0.00426 -0.00318 -0.00743 2.11118 R14 2.12243 -0.00138 -0.00176 -0.00549 -0.00725 2.11518 R15 2.75479 -0.00170 0.00804 0.00649 0.01363 2.76843 R16 2.03590 0.00115 -0.00101 0.00360 0.00258 2.03849 A1 1.85387 0.00045 0.00189 0.00401 0.00570 1.85958 A2 1.91939 -0.00022 -0.00545 -0.00571 -0.01132 1.90807 A3 1.90137 -0.00072 -0.00477 -0.00106 -0.00550 1.89587 A4 1.91731 -0.00063 0.01103 -0.00296 0.00913 1.92644 A5 1.91897 -0.00002 0.01458 -0.00314 0.01193 1.93090 A6 1.95040 0.00109 -0.01613 0.00858 -0.00958 1.94082 A7 1.90153 -0.00011 0.00303 -0.00278 0.00089 1.90242 A8 1.91093 0.00043 0.00017 0.00321 0.00442 1.91535 A9 1.99236 -0.00067 -0.00890 -0.00912 -0.02101 1.97136 A10 1.83459 0.00026 0.00222 0.00896 0.01071 1.84530 A11 1.91324 0.00053 0.00666 -0.00092 0.00644 1.91968 A12 1.90457 -0.00037 -0.00218 0.00217 0.00094 1.90551 A13 1.90642 -0.00082 0.00603 -0.00082 0.00551 1.91193 A14 1.93064 -0.00043 0.00299 -0.00673 -0.00402 1.92661 A15 1.88317 0.00233 0.01808 0.02805 0.04678 1.92996 A16 1.82992 0.00054 -0.00404 -0.00051 -0.00490 1.82501 A17 1.84913 -0.00008 -0.01226 0.00780 -0.00508 1.84405 A18 2.05839 -0.00163 -0.01099 -0.02721 -0.03901 2.01938 A19 2.08103 -0.00103 0.00212 -0.01406 -0.02068 2.06035 A20 1.93357 -0.00267 -0.01325 -0.01578 -0.03252 1.90105 A21 1.95071 0.00340 0.09391 0.06492 0.15774 2.10846 A22 1.92274 -0.00053 -0.00924 -0.00268 -0.01040 1.91233 A23 1.91460 -0.00014 0.01135 0.00005 0.01260 1.92720 A24 2.12306 -0.00028 -0.00517 -0.01647 -0.02653 2.09653 A25 1.75913 0.00058 0.00340 0.01354 0.01644 1.77557 A26 1.85964 0.00030 0.00939 0.00926 0.01987 1.87952 A27 1.84895 0.00028 -0.00818 0.00215 -0.00416 1.84480 A28 1.35311 0.00137 -0.01966 0.00548 -0.01569 1.33742 A29 1.45067 0.00060 0.08740 0.05336 0.14278 1.59344 A30 2.06049 0.00103 -0.01113 -0.00153 -0.01724 2.04324 D1 -1.01733 0.00049 0.03340 0.06761 0.10116 -0.91617 D2 -3.01491 0.00001 0.02904 0.05674 0.08549 -2.92943 D3 1.12756 0.00064 0.03815 0.05793 0.09565 1.22321 D4 1.01709 0.00054 0.03901 0.06740 0.10675 1.12384 D5 -0.98049 0.00006 0.03464 0.05653 0.09107 -0.88941 D6 -3.12120 0.00069 0.04376 0.05772 0.10124 -3.01996 D7 -3.13126 0.00082 0.05448 0.06716 0.12180 -3.00946 D8 1.15434 0.00033 0.05011 0.05629 0.10613 1.26047 D9 -0.98637 0.00097 0.05922 0.05748 0.11629 -0.87007 D10 1.05898 0.00054 0.04988 0.00205 0.05235 1.11133 D11 3.06452 0.00048 0.05013 -0.00280 0.04734 3.11187 D12 -0.94354 -0.00018 0.05175 -0.02167 0.02939 -0.91415 D13 -0.96597 0.00042 0.04220 -0.00041 0.04195 -0.92402 D14 1.03957 0.00035 0.04244 -0.00525 0.03695 1.07652 D15 -2.96849 -0.00031 0.04406 -0.02412 0.01900 -2.94949 D16 -3.09985 0.00049 0.02875 -0.00028 0.02850 -3.07135 D17 -1.09431 0.00042 0.02899 -0.00512 0.02350 -1.07081 D18 1.18081 -0.00023 0.03061 -0.02399 0.00555 1.18636 D19 1.45784 -0.00023 -0.09186 -0.04605 -0.13772 1.32012 D20 -2.90409 0.00011 -0.08658 -0.03137 -0.11709 -3.02118 D21 -0.73504 0.00013 -0.09159 -0.04225 -0.13321 -0.86824 D22 -2.68683 -0.00043 -0.08912 -0.05685 -0.14652 -2.83335 D23 -0.76558 -0.00010 -0.08384 -0.04217 -0.12589 -0.89147 D24 1.40348 -0.00007 -0.08885 -0.05305 -0.14200 1.26147 D25 -0.68633 -0.00004 -0.08405 -0.04546 -0.12961 -0.81594 D26 1.23492 0.00030 -0.07878 -0.03078 -0.10898 1.12594 D27 -2.87921 0.00032 -0.08378 -0.04166 -0.12509 -3.00430 D28 -2.57788 -0.00044 -0.18819 -0.05440 -0.23932 -2.81720 D29 -0.27692 0.00079 -0.06160 0.01337 -0.04868 -0.32560 D30 1.66522 -0.00059 -0.19783 -0.07098 -0.26654 1.39868 D31 -2.31701 0.00065 -0.07125 -0.00322 -0.07590 -2.39291 D32 -0.37590 -0.00025 -0.17651 -0.06005 -0.23491 -0.61080 D33 1.92506 0.00099 -0.04992 0.00771 -0.04427 1.88079 D34 -0.80575 -0.00044 0.03819 -0.01481 0.02164 -0.78411 D35 1.30246 0.00009 0.00171 -0.03550 -0.03498 1.26748 D36 1.56032 -0.00125 0.10971 0.01154 0.12608 1.68640 D37 -2.61465 -0.00073 0.07322 -0.00916 0.06946 -2.54519 D38 1.23327 0.00037 0.05521 0.03660 0.09150 1.32478 D39 -0.07763 -0.00080 -0.04199 -0.03092 -0.07291 -0.15054 D40 -0.98795 0.00108 0.06351 0.04509 0.10904 -0.87891 D41 -2.29886 -0.00009 -0.03369 -0.02243 -0.05537 -2.35422 D42 -2.85086 0.00021 0.05925 0.02558 0.08454 -2.76632 D43 2.12142 -0.00096 -0.03795 -0.04195 -0.07986 2.04155 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.291539 0.001800 NO RMS Displacement 0.084831 0.001200 NO Predicted change in Energy=-9.301441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.494294 0.516918 -0.044283 2 1 0 -5.214413 0.911330 0.949797 3 1 0 -6.596197 0.491577 -0.073172 4 6 0 -4.950882 1.456055 -1.136429 5 1 0 -5.278854 2.489527 -0.918496 6 1 0 -5.404720 1.196676 -2.112441 7 6 0 -4.912113 -0.908935 -0.191990 8 1 0 -5.381204 -1.587087 0.570261 9 1 0 -5.200200 -1.342499 -1.163278 10 6 0 -3.487895 -0.912690 0.102910 11 1 0 -2.902784 -1.741862 -0.245235 12 6 0 -3.417657 1.406129 -1.262519 13 1 0 -3.115699 0.466874 -1.786671 14 1 0 -3.058732 2.190373 -1.975943 15 6 0 -2.577159 1.540387 -0.070156 16 1 0 -3.069945 1.814336 0.849492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105481 0.000000 3 H 1.102573 1.769742 0.000000 4 C 1.539499 2.172213 2.183528 0.000000 5 H 2.168375 2.446503 2.538065 1.105950 0.000000 6 H 2.178846 3.081386 2.464832 1.107179 1.764316 7 C 1.547194 2.169890 2.193557 2.546889 3.494547 8 H 2.194833 2.532578 2.492199 3.515491 4.341159 9 H 2.189993 3.089503 2.549700 2.809765 3.840641 10 C 2.468012 2.650496 3.415335 3.047498 3.978177 11 H 3.443602 3.716336 4.319624 3.900719 4.899352 12 C 2.566557 2.892662 3.514835 1.539211 2.180862 13 H 2.948920 3.477124 3.879504 2.183847 3.086113 14 H 3.530400 3.852643 4.361204 2.196414 2.477222 15 C 3.091574 2.896743 4.153634 2.603576 2.986587 16 H 2.891296 2.328996 3.877558 2.758654 2.908771 6 7 8 9 10 6 H 0.000000 7 C 2.892126 0.000000 8 H 3.866106 1.122926 0.000000 9 H 2.718482 1.101985 1.760041 0.000000 10 C 3.609906 1.454433 2.063455 2.172546 0.000000 11 H 4.287324 2.175777 2.613724 2.506076 1.072886 12 C 2.171326 2.956171 4.021683 3.277539 2.691886 13 H 2.424532 2.768205 3.860880 2.829769 2.369017 14 H 2.551416 4.027805 5.113339 4.210403 3.759629 15 C 3.504877 3.386153 4.248988 4.047998 2.622400 16 H 3.821744 3.448836 4.121840 4.307532 2.858101 11 12 13 14 15 11 H 0.000000 12 C 3.348105 0.000000 13 H 2.701828 1.117190 0.000000 14 H 4.299086 1.119303 1.734796 0.000000 15 C 3.303006 1.464988 2.094965 2.070366 0.000000 16 H 3.724636 2.179020 2.960929 2.850371 1.078721 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 -0.747908 0.989562 0.506723 2 1 0 -0.549025 0.675350 1.547783 3 1 0 -1.315715 1.932797 0.566458 4 6 0 0.589493 1.214191 -0.221946 5 1 0 1.215109 1.901540 0.377454 6 1 0 0.409138 1.733526 -1.182992 7 6 0 -1.586704 -0.108586 -0.189195 8 1 0 -2.583989 -0.198246 0.319084 9 1 0 -1.827983 0.189540 -1.222286 10 6 0 -0.951733 -1.408534 -0.039788 11 1 0 -1.245209 -2.193361 -0.709866 12 6 0 1.354078 -0.094497 -0.490116 13 1 0 0.874723 -0.640790 -1.338583 14 1 0 2.369995 0.124856 -0.905611 15 6 0 1.568391 -1.056156 0.594076 16 1 0 1.299252 -0.741093 1.590037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7524921 3.3736173 2.3997136 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 143.0792701426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.009365 -0.004873 0.014733 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.253575391381 A.U. after 18 cycles NFock= 17 Conv=0.20D-08 -V/T= 1.0122 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 0.004651671 -0.002856974 -0.003919841 2 1 0.000026225 0.000821575 0.001738237 3 1 -0.000197708 -0.000490194 -0.000904633 4 6 -0.000843964 -0.000590497 0.000696085 5 1 0.000511922 0.000196335 0.000310590 6 1 0.000055665 0.000095489 0.000435064 7 6 -0.001193099 0.002387721 0.006551762 8 1 -0.000966862 0.000942211 -0.000835938 9 1 -0.000538910 -0.001109968 -0.002610822 10 6 0.001050538 0.006037128 0.001433201 11 1 0.000870374 -0.002897651 -0.001667274 12 6 0.002216438 0.002889153 0.000638545 13 1 0.000817143 0.000047229 -0.000301989 14 1 -0.001163600 0.000171743 0.000182196 15 6 -0.005457020 -0.006039135 -0.002699092 16 1 0.000161188 0.000395835 0.000953909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006551762 RMS 0.002305006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499065 RMS 0.001144361 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.17D-04 DEPred=-9.30D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 7.58D-01 DXNew= 3.1616D+00 2.2740D+00 Trust test= 9.85D-01 RLast= 7.58D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00451 0.00719 0.01199 0.01616 Eigenvalues --- 0.02480 0.03125 0.03510 0.04290 0.04695 Eigenvalues --- 0.04772 0.05009 0.05438 0.05748 0.07196 Eigenvalues --- 0.08060 0.08126 0.08360 0.08630 0.09257 Eigenvalues --- 0.10181 0.10980 0.11798 0.12724 0.17083 Eigenvalues --- 0.18098 0.20941 0.26886 0.27180 0.28004 Eigenvalues --- 0.30290 0.33156 0.36862 0.37169 0.37226 Eigenvalues --- 0.37230 0.37235 0.37257 0.37355 0.37404 Eigenvalues --- 0.38085 0.42880 RFO step: Lambda=-8.81878487D-04 EMin= 2.11472026D-03 Quartic linear search produced a step of -0.11186. Iteration 1 RMS(Cart)= 0.02188166 RMS(Int)= 0.00034549 Iteration 2 RMS(Cart)= 0.00037199 RMS(Int)= 0.00016172 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08906 0.00186 0.00027 0.00400 0.00427 2.09333 R2 2.08356 0.00023 0.00108 -0.00165 -0.00057 2.08299 R3 2.90923 -0.00125 -0.00081 0.00183 0.00098 2.91022 R4 2.92377 -0.00334 0.00072 -0.00938 -0.00865 2.91512 R5 2.08994 0.00009 0.00062 -0.00150 -0.00088 2.08906 R6 2.09227 -0.00043 0.00015 -0.00119 -0.00104 2.09122 R7 2.90869 -0.00193 -0.00038 0.00358 0.00333 2.91202 R8 2.12202 -0.00073 -0.00025 -0.00222 -0.00247 2.11955 R9 2.08245 0.00288 0.00011 0.00653 0.00664 2.08909 R10 2.74848 0.00033 -0.00056 0.00546 0.00473 2.75321 R11 2.02746 0.00326 0.00030 0.00814 0.00845 2.03591 R12 4.95562 -0.00317 0.00584 -0.07058 -0.06482 4.89079 R13 2.11118 0.00032 0.00083 -0.00203 -0.00119 2.10999 R14 2.11518 -0.00037 0.00081 -0.00445 -0.00364 2.11153 R15 2.76843 -0.00350 -0.00153 -0.00087 -0.00218 2.76625 R16 2.03849 0.00084 -0.00029 0.00319 0.00290 2.04138 A1 1.85958 0.00067 -0.00064 0.00136 0.00070 1.86027 A2 1.90807 -0.00062 0.00127 -0.00653 -0.00538 1.90269 A3 1.89587 -0.00104 0.00061 -0.00086 -0.00022 1.89565 A4 1.92644 -0.00144 -0.00102 -0.00356 -0.00451 1.92194 A5 1.93090 -0.00103 -0.00133 -0.00732 -0.00869 1.92221 A6 1.94082 0.00333 0.00107 0.01622 0.01735 1.95817 A7 1.90242 0.00001 -0.00010 -0.00595 -0.00607 1.89635 A8 1.91535 0.00042 -0.00049 0.00474 0.00418 1.91953 A9 1.97136 -0.00059 0.00235 -0.00161 0.00083 1.97219 A10 1.84530 0.00004 -0.00120 0.00683 0.00567 1.85097 A11 1.91968 0.00022 -0.00072 -0.00499 -0.00579 1.91389 A12 1.90551 -0.00006 -0.00011 0.00157 0.00146 1.90697 A13 1.91193 -0.00028 -0.00062 -0.00213 -0.00293 1.90901 A14 1.92661 -0.00005 0.00045 -0.00493 -0.00439 1.92223 A15 1.92996 -0.00063 -0.00523 0.01520 0.00957 1.93952 A16 1.82501 -0.00013 0.00055 0.00106 0.00170 1.82671 A17 1.84405 0.00122 0.00057 0.01902 0.01980 1.86385 A18 2.01938 -0.00005 0.00436 -0.02713 -0.02267 1.99671 A19 2.06035 -0.00045 0.00231 -0.01938 -0.01622 2.04414 A20 1.90105 -0.00142 0.00364 -0.00496 -0.00146 1.89959 A21 2.10846 0.00173 -0.01764 0.03423 0.01674 2.12519 A22 1.91233 0.00070 0.00116 -0.00113 -0.00006 1.91227 A23 1.92720 -0.00008 -0.00141 -0.00041 -0.00192 1.92528 A24 2.09653 -0.00155 0.00297 -0.01178 -0.00847 2.08805 A25 1.77557 -0.00014 -0.00184 0.00892 0.00712 1.78269 A26 1.87952 -0.00009 -0.00222 0.00634 0.00404 1.88356 A27 1.84480 0.00139 0.00047 0.00164 0.00194 1.84673 A28 1.33742 0.00300 0.00176 0.02507 0.02698 1.36440 A29 1.59344 -0.00148 -0.01597 0.01924 0.00305 1.59650 A30 2.04324 0.00086 0.00193 0.00257 0.00467 2.04791 D1 -0.91617 0.00077 -0.01132 0.03671 0.02535 -0.89082 D2 -2.92943 0.00049 -0.00956 0.02926 0.01968 -2.90975 D3 1.22321 0.00066 -0.01070 0.02492 0.01417 1.23738 D4 1.12384 0.00038 -0.01194 0.03241 0.02044 1.14428 D5 -0.88941 0.00010 -0.01019 0.02496 0.01477 -0.87465 D6 -3.01996 0.00027 -0.01132 0.02062 0.00926 -3.01070 D7 -3.00946 0.00037 -0.01362 0.03184 0.01820 -2.99126 D8 1.26047 0.00009 -0.01187 0.02439 0.01253 1.27300 D9 -0.87007 0.00026 -0.01301 0.02006 0.00702 -0.86306 D10 1.11133 0.00019 -0.00586 -0.00360 -0.00954 1.10179 D11 3.11187 -0.00015 -0.00530 -0.00631 -0.01160 3.10027 D12 -0.91415 -0.00076 -0.00329 -0.03424 -0.03758 -0.95173 D13 -0.92402 0.00058 -0.00469 -0.00060 -0.00537 -0.92939 D14 1.07652 0.00024 -0.00413 -0.00331 -0.00744 1.06909 D15 -2.94949 -0.00037 -0.00213 -0.03124 -0.03342 -2.98291 D16 -3.07135 0.00082 -0.00319 -0.00223 -0.00553 -3.07688 D17 -1.07081 0.00047 -0.00263 -0.00494 -0.00760 -1.07840 D18 1.18636 -0.00014 -0.00062 -0.03287 -0.03358 1.15278 D19 1.32012 0.00002 0.01541 0.01860 0.03400 1.35412 D20 -3.02118 0.00018 0.01310 0.02839 0.04143 -2.97976 D21 -0.86824 0.00079 0.01490 0.02059 0.03544 -0.83280 D22 -2.83335 -0.00022 0.01639 0.00619 0.02261 -2.81074 D23 -0.89147 -0.00006 0.01408 0.01598 0.03003 -0.86144 D24 1.26147 0.00056 0.01588 0.00817 0.02404 1.28552 D25 -0.81594 -0.00007 0.01450 0.01250 0.02700 -0.78893 D26 1.12594 0.00009 0.01219 0.02229 0.03443 1.16037 D27 -3.00430 0.00070 0.01399 0.01449 0.02844 -2.97586 D28 -2.81720 0.00049 0.02677 0.00901 0.03557 -2.78164 D29 -0.32560 0.00097 0.00545 0.03604 0.04152 -0.28409 D30 1.39868 0.00044 0.02981 -0.00739 0.02211 1.42079 D31 -2.39291 0.00092 0.00849 0.01963 0.02806 -2.36484 D32 -0.61080 -0.00018 0.02628 -0.00678 0.01937 -0.59144 D33 1.88079 0.00030 0.00495 0.02024 0.02532 1.90611 D34 -0.78411 -0.00035 -0.00242 -0.02480 -0.02696 -0.81107 D35 1.26748 0.00062 0.00391 -0.02954 -0.02531 1.24218 D36 1.68640 -0.00086 -0.01410 -0.02098 -0.03559 1.65082 D37 -2.54519 0.00011 -0.00777 -0.02572 -0.03393 -2.57912 D38 1.32478 -0.00107 -0.01023 -0.00603 -0.01617 1.30860 D39 -0.15054 -0.00072 0.00815 -0.04103 -0.03289 -0.18343 D40 -0.87891 -0.00070 -0.01220 -0.00080 -0.01298 -0.89189 D41 -2.35422 -0.00035 0.00619 -0.03580 -0.02970 -2.38392 D42 -2.76632 -0.00110 -0.00946 -0.01406 -0.02346 -2.78978 D43 2.04155 -0.00074 0.00893 -0.04906 -0.04018 2.00137 Item Value Threshold Converged? Maximum Force 0.003499 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.072776 0.001800 NO RMS Displacement 0.021890 0.001200 NO Predicted change in Energy=-4.748840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.490629 0.516220 -0.051369 2 1 0 -5.224109 0.928531 0.941635 3 1 0 -6.591582 0.481192 -0.092334 4 6 0 -4.949400 1.454553 -1.146021 5 1 0 -5.276214 2.486294 -0.920630 6 1 0 -5.401624 1.196764 -2.122579 7 6 0 -4.909433 -0.908181 -0.165177 8 1 0 -5.384118 -1.566744 0.608773 9 1 0 -5.197136 -1.360462 -1.132025 10 6 0 -3.476690 -0.913404 0.099178 11 1 0 -2.911487 -1.751284 -0.273916 12 6 0 -3.413989 1.412526 -1.269906 13 1 0 -3.108444 0.490995 -1.821381 14 1 0 -3.057525 2.223203 -1.951276 15 6 0 -2.587628 1.511596 -0.065696 16 1 0 -3.082740 1.785310 0.854572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107741 0.000000 3 H 1.102272 1.771775 0.000000 4 C 1.540020 2.170362 2.180470 0.000000 5 H 2.163973 2.428450 2.537065 1.105486 0.000000 6 H 2.181965 3.081050 2.459662 1.106628 1.767285 7 C 1.542615 2.167387 2.182955 2.558547 3.496812 8 H 2.187664 2.522459 2.478622 3.520869 4.333340 9 H 2.185381 3.088735 2.533205 2.825929 3.853371 10 C 2.474356 2.675057 3.418205 3.053951 3.979477 11 H 3.441376 3.742618 4.308134 3.897569 4.895634 12 C 2.569169 2.898569 3.514421 1.540974 2.177809 13 H 2.967892 3.507383 3.888695 2.184874 3.080876 14 H 3.527525 3.839166 4.356584 2.195097 2.460494 15 C 3.068940 2.881963 4.134500 2.597754 2.984869 16 H 2.868667 2.308054 3.861260 2.756120 2.907585 6 7 8 9 10 6 H 0.000000 7 C 2.916242 0.000000 8 H 3.885559 1.121619 0.000000 9 H 2.749984 1.105498 1.762921 0.000000 10 C 3.618616 1.456936 2.079620 2.162327 0.000000 11 H 4.278939 2.171274 2.631938 2.472506 1.077356 12 C 2.173544 2.973628 4.035703 3.299710 2.699681 13 H 2.418161 2.818557 3.913902 2.875020 2.407590 14 H 2.564707 4.052811 5.131333 4.253441 3.770725 15 C 3.499780 3.354996 4.213246 4.024339 2.588096 16 H 3.819298 3.410512 4.073454 4.279383 2.829996 11 12 13 14 15 11 H 0.000000 12 C 3.354728 0.000000 13 H 2.731530 1.116558 0.000000 14 H 4.316412 1.117375 1.737818 0.000000 15 C 3.285518 1.463834 2.096499 2.069444 0.000000 16 H 3.716223 2.182224 2.972648 2.839924 1.080254 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 -0.734057 0.999894 0.494539 2 1 0 -0.540711 0.701479 1.543661 3 1 0 -1.293524 1.948755 0.535315 4 6 0 0.611977 1.209052 -0.223866 5 1 0 1.238438 1.883499 0.388315 6 1 0 0.449965 1.731259 -1.185988 7 6 0 -1.590127 -0.092804 -0.178375 8 1 0 -2.583108 -0.158848 0.338981 9 1 0 -1.834162 0.200157 -1.216039 10 6 0 -0.962958 -1.401965 -0.054201 11 1 0 -1.270951 -2.162314 -0.752561 12 6 0 1.367942 -0.108755 -0.481744 13 1 0 0.913046 -0.636161 -1.354449 14 1 0 2.402203 0.102691 -0.847971 15 6 0 1.519669 -1.080355 0.602591 16 1 0 1.244131 -0.760916 1.597069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7419965 3.3928095 2.4032144 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 143.0881481865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000339 0.003829 0.007079 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.252827297727 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0122 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 0.003983457 -0.000627349 -0.002145242 2 1 -0.000244386 0.000435147 0.001031371 3 1 -0.000850542 -0.000033474 -0.000649491 4 6 0.000312132 -0.001409287 0.001033862 5 1 0.000009748 0.000550274 -0.000133689 6 1 0.000027015 0.000039111 0.000600764 7 6 0.000450272 0.000833809 0.003055071 8 1 0.000001957 0.000708350 -0.000863432 9 1 -0.001081459 -0.000940666 -0.001588860 10 6 0.000758736 0.006196330 0.000228937 11 1 0.000515445 -0.001591614 -0.000119826 12 6 -0.000054165 0.001573510 0.001138533 13 1 0.000668622 0.000064023 -0.000177368 14 1 -0.000624664 0.000478922 -0.000366290 15 6 -0.004209152 -0.006350133 -0.001091303 16 1 0.000336982 0.000073045 0.000046964 ------------------------------------------------------------------- Cartesian Forces: Max 0.006350133 RMS 0.001764330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004539199 RMS 0.000843151 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -7.48D-04 DEPred=-4.75D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 3.8244D+00 5.7332D-01 Trust test= 1.58D+00 RLast= 1.91D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00400 0.00463 0.01010 0.01584 Eigenvalues --- 0.02050 0.03122 0.03493 0.03630 0.04614 Eigenvalues --- 0.04808 0.04999 0.05452 0.06324 0.07744 Eigenvalues --- 0.07980 0.08274 0.08367 0.08613 0.09269 Eigenvalues --- 0.10387 0.10973 0.11711 0.12444 0.17373 Eigenvalues --- 0.18255 0.19625 0.26741 0.27767 0.28517 Eigenvalues --- 0.30290 0.31663 0.36171 0.37070 0.37184 Eigenvalues --- 0.37229 0.37232 0.37243 0.37281 0.37474 Eigenvalues --- 0.38457 0.41846 RFO step: Lambda=-1.86889079D-03 EMin= 2.40583917D-03 Quartic linear search produced a step of 1.86583. Iteration 1 RMS(Cart)= 0.06245257 RMS(Int)= 0.01742922 Iteration 2 RMS(Cart)= 0.02062629 RMS(Int)= 0.00128880 Iteration 3 RMS(Cart)= 0.00009560 RMS(Int)= 0.00128713 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00128713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09333 0.00103 0.00797 0.00313 0.01110 2.10443 R2 2.08299 0.00087 -0.00106 0.00110 0.00004 2.08303 R3 2.91022 -0.00188 0.00184 -0.00729 -0.00551 2.90471 R4 2.91512 -0.00139 -0.01615 -0.01106 -0.02830 2.88682 R5 2.08906 0.00048 -0.00164 -0.00087 -0.00251 2.08656 R6 2.09122 -0.00055 -0.00194 -0.00630 -0.00824 2.08298 R7 2.91202 -0.00209 0.00622 -0.00411 0.00393 2.91595 R8 2.11955 -0.00101 -0.00461 -0.01057 -0.01518 2.10437 R9 2.08909 0.00206 0.01238 0.01057 0.02296 2.11205 R10 2.75321 -0.00046 0.00882 0.00438 0.01126 2.76447 R11 2.03591 0.00155 0.01576 0.00843 0.02419 2.06010 R12 4.89079 -0.00454 -0.12095 -0.24676 -0.36791 4.52288 R13 2.10999 0.00022 -0.00223 -0.00632 -0.00854 2.10145 R14 2.11153 0.00037 -0.00680 -0.00535 -0.01215 2.09938 R15 2.76625 -0.00215 -0.00407 0.00412 0.00159 2.76783 R16 2.04138 -0.00010 0.00541 0.00028 0.00569 2.04707 A1 1.86027 0.00027 0.00130 0.00163 0.00260 1.86288 A2 1.90269 -0.00019 -0.01003 0.00007 -0.01123 1.89147 A3 1.89565 -0.00049 -0.00041 0.00441 0.00501 1.90066 A4 1.92194 -0.00095 -0.00841 -0.00925 -0.01602 1.90591 A5 1.92221 -0.00035 -0.01621 -0.00408 -0.02055 1.90166 A6 1.95817 0.00165 0.03237 0.00718 0.03849 1.99666 A7 1.89635 0.00011 -0.01132 0.00412 -0.00743 1.88892 A8 1.91953 0.00017 0.00780 -0.00057 0.00712 1.92665 A9 1.97219 -0.00041 0.00155 -0.01225 -0.01055 1.96164 A10 1.85097 -0.00009 0.01058 0.00542 0.01610 1.86707 A11 1.91389 0.00016 -0.01080 0.00246 -0.00943 1.90446 A12 1.90697 0.00009 0.00272 0.00196 0.00544 1.91241 A13 1.90901 -0.00001 -0.00546 -0.00427 -0.01121 1.89780 A14 1.92223 0.00004 -0.00819 -0.00099 -0.00847 1.91376 A15 1.93952 -0.00080 0.01785 0.01463 0.02958 1.96911 A16 1.82671 -0.00027 0.00317 -0.00400 -0.00026 1.82645 A17 1.86385 0.00046 0.03694 0.01379 0.05214 1.91599 A18 1.99671 0.00061 -0.04231 -0.01953 -0.06170 1.93500 A19 2.04414 -0.00012 -0.03026 -0.01260 -0.04395 2.00019 A20 1.89959 -0.00058 -0.00272 -0.00016 -0.00623 1.89335 A21 2.12519 0.00080 0.03123 0.05780 0.09051 2.21570 A22 1.91227 0.00074 -0.00012 0.00630 0.00735 1.91962 A23 1.92528 -0.00022 -0.00359 -0.00242 -0.00671 1.91856 A24 2.08805 -0.00114 -0.01581 -0.02695 -0.04410 2.04395 A25 1.78269 -0.00016 0.01328 0.01302 0.02598 1.80867 A26 1.88356 -0.00024 0.00753 0.00603 0.01372 1.89727 A27 1.84673 0.00116 0.00362 0.01029 0.01368 1.86041 A28 1.36440 0.00188 0.05034 0.05800 0.11048 1.47488 A29 1.59650 -0.00083 0.00569 0.02983 0.03629 1.63279 A30 2.04791 0.00027 0.00871 -0.00404 -0.00090 2.04702 D1 -0.89082 0.00041 0.04730 0.05858 0.10543 -0.78539 D2 -2.90975 0.00037 0.03672 0.05007 0.08643 -2.82332 D3 1.23738 0.00041 0.02644 0.05653 0.08161 1.31899 D4 1.14428 0.00008 0.03813 0.05533 0.09333 1.23761 D5 -0.87465 0.00004 0.02755 0.04682 0.07433 -0.80032 D6 -3.01070 0.00009 0.01728 0.05328 0.06951 -2.94119 D7 -2.99126 0.00010 0.03395 0.04842 0.08182 -2.90944 D8 1.27300 0.00006 0.02337 0.03991 0.06282 1.33582 D9 -0.86306 0.00011 0.01310 0.04636 0.05800 -0.80506 D10 1.10179 -0.00007 -0.01779 -0.00114 -0.01944 1.08235 D11 3.10027 -0.00038 -0.02165 -0.00889 -0.03052 3.06975 D12 -0.95173 -0.00015 -0.07012 -0.02420 -0.09578 -1.04752 D13 -0.92939 0.00009 -0.01002 -0.00337 -0.01400 -0.94339 D14 1.06909 -0.00022 -0.01387 -0.01112 -0.02508 1.04401 D15 -2.98291 0.00001 -0.06235 -0.02643 -0.09034 -3.07325 D16 -3.07688 0.00040 -0.01032 0.00646 -0.00496 -3.08184 D17 -1.07840 0.00009 -0.01417 -0.00129 -0.01604 -1.09444 D18 1.15278 0.00032 -0.06265 -0.01660 -0.08130 1.07148 D19 1.35412 0.00001 0.06344 0.02541 0.08934 1.44346 D20 -2.97976 0.00010 0.07729 0.04303 0.12076 -2.85900 D21 -0.83280 0.00060 0.06612 0.03343 0.09948 -0.73332 D22 -2.81074 -0.00002 0.04218 0.02414 0.06641 -2.74433 D23 -0.86144 0.00007 0.05603 0.04177 0.09784 -0.76360 D24 1.28552 0.00057 0.04486 0.03217 0.07656 1.36208 D25 -0.78893 0.00001 0.05039 0.03314 0.08351 -0.70542 D26 1.16037 0.00010 0.06424 0.05077 0.11493 1.27530 D27 -2.97586 0.00060 0.05306 0.04117 0.09366 -2.88220 D28 -2.78164 -0.00015 0.06636 -0.06999 -0.00140 -2.78304 D29 -0.28409 0.00028 0.07747 0.01122 0.08808 -0.19601 D30 1.42079 0.00003 0.04126 -0.08147 -0.04023 1.38056 D31 -2.36484 0.00047 0.05236 -0.00027 0.04925 -2.31559 D32 -0.59144 -0.00027 0.03614 -0.07474 -0.03741 -0.62885 D33 1.90611 0.00016 0.04724 0.00646 0.05207 1.95819 D34 -0.81107 -0.00004 -0.05031 -0.00596 -0.05640 -0.86747 D35 1.24218 0.00027 -0.04722 -0.02143 -0.06597 1.17620 D36 1.65082 -0.00002 -0.06640 0.04730 -0.01906 1.63176 D37 -2.57912 0.00029 -0.06331 0.03183 -0.02863 -2.60775 D38 1.30860 -0.00036 -0.03018 -0.00414 -0.03198 1.27663 D39 -0.18343 -0.00034 -0.06137 -0.07060 -0.13114 -0.31457 D40 -0.89189 -0.00025 -0.02421 0.00326 -0.01945 -0.91134 D41 -2.38392 -0.00024 -0.05541 -0.06319 -0.11862 -2.50254 D42 -2.78978 -0.00048 -0.04377 -0.01839 -0.06115 -2.85093 D43 2.00137 -0.00047 -0.07497 -0.08484 -0.16032 1.84105 Item Value Threshold Converged? Maximum Force 0.004539 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.269600 0.001800 NO RMS Displacement 0.064793 0.001200 NO Predicted change in Energy=-1.516231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.477992 0.521562 -0.070027 2 1 0 -5.262602 0.980491 0.921501 3 1 0 -6.574476 0.444452 -0.152628 4 6 0 -4.953665 1.464748 -1.164638 5 1 0 -5.256943 2.494790 -0.907338 6 1 0 -5.419959 1.224660 -2.134132 7 6 0 -4.877619 -0.882691 -0.106240 8 1 0 -5.365295 -1.500629 0.681415 9 1 0 -5.150384 -1.383381 -1.067512 10 6 0 -3.427886 -0.885178 0.089551 11 1 0 -2.922981 -1.782223 -0.269366 12 6 0 -3.417727 1.409552 -1.301971 13 1 0 -3.123716 0.545238 -1.936909 14 1 0 -3.056969 2.290171 -1.875177 15 6 0 -2.637853 1.368930 -0.062852 16 1 0 -3.136680 1.676614 0.848171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113614 0.000000 3 H 1.102292 1.778231 0.000000 4 C 1.537105 2.163775 2.166148 0.000000 5 H 2.154897 2.374402 2.551346 1.104159 0.000000 6 H 2.181339 3.069409 2.422394 1.102266 1.773367 7 C 1.527641 2.162385 2.154713 2.576133 3.491851 8 H 2.160237 2.494823 2.437434 3.517217 4.301075 9 H 2.175112 3.091384 2.491189 2.856566 3.882940 10 C 2.491449 2.745733 3.424558 3.069714 3.970318 11 H 3.446047 3.811113 4.278449 3.932940 4.913983 12 C 2.559473 2.920871 3.495350 1.543053 2.171679 13 H 3.004733 3.596496 3.886073 2.188747 3.067805 14 H 3.499699 3.794929 4.329747 2.187155 2.412150 15 C 2.963861 2.830043 4.044715 2.566340 2.973272 16 H 2.767486 2.238194 3.786591 2.719876 2.871714 6 7 8 9 10 6 H 0.000000 7 C 2.974459 0.000000 8 H 3.918864 1.113587 0.000000 9 H 2.830587 1.117647 1.765979 0.000000 10 C 3.655754 1.462896 2.117224 2.134010 0.000000 11 H 4.330542 2.157864 2.635939 2.399466 1.090156 12 C 2.176145 2.969080 4.024425 3.295079 2.683696 13 H 2.402757 2.909726 4.008225 2.929643 2.499030 14 H 2.605013 4.063367 5.121981 4.304613 3.752410 15 C 3.471473 3.176197 4.028305 3.859711 2.393404 16 H 3.783089 3.239107 3.884509 4.133814 2.687580 11 12 13 14 15 11 H 0.000000 12 C 3.390941 0.000000 13 H 2.870204 1.112037 0.000000 14 H 4.379609 1.110946 1.747300 0.000000 15 C 3.170759 1.464674 2.103954 2.075781 0.000000 16 H 3.641170 2.184817 3.006136 2.792747 1.083264 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 -0.656195 1.054023 0.453915 2 1 0 -0.506129 0.811646 1.530423 3 1 0 -1.165882 2.030685 0.416523 4 6 0 0.723744 1.178138 -0.211707 5 1 0 1.372874 1.779578 0.448648 6 1 0 0.642072 1.723426 -1.166161 7 6 0 -1.564719 -0.004071 -0.169549 8 1 0 -2.554219 0.028739 0.340243 9 1 0 -1.784573 0.267611 -1.231146 10 6 0 -1.007168 -1.353702 -0.081805 11 1 0 -1.424162 -2.064317 -0.795655 12 6 0 1.384382 -0.194840 -0.455639 13 1 0 0.995358 -0.642024 -1.396550 14 1 0 2.468829 -0.062696 -0.657416 15 6 0 1.276211 -1.187407 0.615985 16 1 0 1.018297 -0.825498 1.603894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7007935 3.5749230 2.4620709 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 143.6585458362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 0.000599 0.015399 0.037206 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.249890479732 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0121 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001720304 0.006147028 0.002501538 2 1 -0.000862760 -0.000904898 -0.000675323 3 1 -0.002734793 0.000916352 0.000523455 4 6 0.003338250 -0.002592595 0.000322219 5 1 -0.001150535 0.001433312 -0.001099630 6 1 -0.000774226 0.000103266 -0.000726070 7 6 0.005496304 -0.005291675 -0.004712490 8 1 0.000939384 -0.001986530 0.000829411 9 1 -0.001738133 0.000156887 0.001620663 10 6 0.000728592 0.010502540 -0.005358644 11 1 0.000876958 0.003267460 0.004682764 12 6 -0.004432204 0.000394841 0.001661787 13 1 0.000316747 0.000004732 -0.000942050 14 1 0.001310591 0.001512191 -0.001557429 15 6 -0.001129978 -0.013606439 0.004274467 16 1 0.001536107 -0.000056472 -0.001344666 ------------------------------------------------------------------- Cartesian Forces: Max 0.013606439 RMS 0.003490085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012102505 RMS 0.001891796 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.94D-03 DEPred=-1.52D-03 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-01 DXNew= 3.8244D+00 1.9629D+00 Trust test= 1.94D+00 RLast= 6.54D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.31550 0.00063 0.00263 0.00448 0.00978 Eigenvalues --- 0.01519 0.02200 0.03315 0.03473 0.03749 Eigenvalues --- 0.04624 0.04865 0.05020 0.05518 0.06258 Eigenvalues --- 0.07516 0.08065 0.08247 0.08573 0.08858 Eigenvalues --- 0.09455 0.10312 0.11390 0.12165 0.14474 Eigenvalues --- 0.18014 0.18626 0.25232 0.26429 0.27979 Eigenvalues --- 0.29599 0.30713 0.34510 0.36973 0.37183 Eigenvalues --- 0.37226 0.37231 0.37237 0.37268 0.37461 Eigenvalues --- 0.37762 0.39875 RFO step: Lambda=-3.16359194D-01 EMin=-3.15503325D-01 I= 1 Eig= -3.16D-01 Dot1= -9.87D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.87D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.27D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09679806 RMS(Int)= 0.01299399 Iteration 2 RMS(Cart)= 0.01600745 RMS(Int)= 0.00213166 Iteration 3 RMS(Cart)= 0.00007427 RMS(Int)= 0.00213112 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00213112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10443 -0.00114 0.00000 -0.05967 -0.05967 2.04476 R2 2.08303 0.00262 0.00000 0.02695 0.02695 2.10998 R3 2.90471 0.00072 0.00000 0.07111 0.07057 2.97528 R4 2.88682 0.00611 0.00000 0.19451 0.19683 3.08365 R5 2.08656 0.00140 0.00000 0.01096 0.01096 2.09752 R6 2.08298 0.00094 0.00000 0.03557 0.03557 2.11855 R7 2.91595 0.00035 0.00000 0.05471 0.05253 2.96848 R8 2.10437 0.00128 0.00000 0.05855 0.05855 2.16292 R9 2.11205 -0.00104 0.00000 -0.08787 -0.08787 2.02418 R10 2.76447 -0.00105 0.00000 -0.01180 -0.01002 2.75445 R11 2.06010 -0.00382 0.00000 -0.13129 -0.13129 1.92881 R12 4.52288 -0.01210 0.00000 -0.30169 -0.30230 4.22058 R13 2.10145 0.00062 0.00000 0.00395 0.00395 2.10540 R14 2.09938 0.00243 0.00000 0.03861 0.03861 2.13800 R15 2.76783 0.00285 0.00000 0.12267 0.12216 2.89000 R16 2.04707 -0.00185 0.00000 -0.03911 -0.03911 2.00796 A1 1.86288 -0.00094 0.00000 -0.03610 -0.03793 1.82494 A2 1.89147 0.00099 0.00000 0.03755 0.03503 1.92650 A3 1.90066 0.00041 0.00000 0.02223 0.01989 1.92055 A4 1.90591 0.00097 0.00000 0.06656 0.06742 1.97334 A5 1.90166 0.00178 0.00000 0.07404 0.07567 1.97733 A6 1.99666 -0.00311 0.00000 -0.15814 -0.15402 1.84264 A7 1.88892 -0.00014 0.00000 -0.00452 -0.00394 1.88498 A8 1.92665 0.00052 0.00000 0.01137 0.01089 1.93754 A9 1.96164 -0.00032 0.00000 0.00254 0.00229 1.96393 A10 1.86707 -0.00061 0.00000 -0.02107 -0.02107 1.84600 A11 1.90446 0.00044 0.00000 0.00896 0.00915 1.91362 A12 1.91241 0.00010 0.00000 0.00144 0.00133 1.91375 A13 1.89780 0.00151 0.00000 0.05776 0.05545 1.95325 A14 1.91376 0.00016 0.00000 -0.00037 -0.00096 1.91280 A15 1.96911 -0.00168 0.00000 -0.02158 -0.01795 1.95116 A16 1.82645 -0.00083 0.00000 -0.01736 -0.01667 1.80978 A17 1.91599 -0.00091 0.00000 -0.06235 -0.06335 1.85264 A18 1.93500 0.00181 0.00000 0.04460 0.04427 1.97927 A19 2.00019 0.00048 0.00000 0.05079 0.05377 2.05395 A20 1.89335 0.00388 0.00000 0.14173 0.14261 2.03596 A21 2.21570 -0.00329 0.00000 -0.14777 -0.15367 2.06203 A22 1.91962 0.00008 0.00000 -0.03008 -0.03183 1.88779 A23 1.91856 -0.00013 0.00000 0.00977 0.01029 1.92885 A24 2.04395 0.00080 0.00000 0.07023 0.07254 2.11650 A25 1.80867 -0.00035 0.00000 -0.01056 -0.01060 1.79807 A26 1.89727 -0.00074 0.00000 -0.00969 -0.00994 1.88733 A27 1.86041 0.00020 0.00000 -0.03915 -0.04126 1.81915 A28 1.47488 -0.00059 0.00000 -0.08361 -0.08527 1.38962 A29 1.63279 0.00111 0.00000 0.06216 0.05958 1.69237 A30 2.04702 -0.00068 0.00000 -0.03731 -0.03317 2.01384 D1 -0.78539 -0.00049 0.00000 -0.03995 -0.04001 -0.82541 D2 -2.82332 0.00004 0.00000 -0.01829 -0.01837 -2.84169 D3 1.31899 -0.00023 0.00000 -0.03021 -0.02979 1.28920 D4 1.23761 -0.00054 0.00000 -0.02639 -0.02580 1.21181 D5 -0.80032 -0.00002 0.00000 -0.00473 -0.00416 -0.80448 D6 -2.94119 -0.00029 0.00000 -0.01665 -0.01557 -2.95677 D7 -2.90944 0.00034 0.00000 0.00977 0.00911 -2.90033 D8 1.33582 0.00086 0.00000 0.03143 0.03075 1.36657 D9 -0.80506 0.00059 0.00000 0.01951 0.01934 -0.78572 D10 1.08235 -0.00054 0.00000 -0.02074 -0.02137 1.06097 D11 3.06975 -0.00062 0.00000 -0.01030 -0.01109 3.05866 D12 -1.04752 0.00066 0.00000 0.03194 0.03281 -1.01470 D13 -0.94339 -0.00062 0.00000 -0.03061 -0.03141 -0.97479 D14 1.04401 -0.00069 0.00000 -0.02018 -0.02112 1.02289 D15 -3.07325 0.00058 0.00000 0.02207 0.02278 -3.05047 D16 -3.08184 -0.00107 0.00000 -0.06306 -0.06150 3.13985 D17 -1.09444 -0.00114 0.00000 -0.05262 -0.05121 -1.14565 D18 1.07148 0.00014 0.00000 -0.01038 -0.00731 1.06417 D19 1.44346 0.00085 0.00000 0.03105 0.03013 1.47359 D20 -2.85900 0.00040 0.00000 0.00715 0.00562 -2.85338 D21 -0.73332 0.00116 0.00000 0.01473 0.01437 -0.71895 D22 -2.74433 0.00076 0.00000 0.03305 0.03289 -2.71144 D23 -0.76360 0.00031 0.00000 0.00916 0.00838 -0.75522 D24 1.36208 0.00107 0.00000 0.01673 0.01713 1.37921 D25 -0.70542 0.00034 0.00000 0.01364 0.01350 -0.69192 D26 1.27530 -0.00011 0.00000 -0.01025 -0.01101 1.26430 D27 -2.88220 0.00065 0.00000 -0.00268 -0.00226 -2.88446 D28 -2.78304 -0.00089 0.00000 -0.03427 -0.03963 -2.82267 D29 -0.19601 -0.00055 0.00000 -0.02484 -0.02191 -0.21792 D30 1.38056 -0.00103 0.00000 -0.04908 -0.05441 1.32615 D31 -2.31559 -0.00070 0.00000 -0.03965 -0.03669 -2.35228 D32 -0.62885 -0.00053 0.00000 -0.01690 -0.02063 -0.64947 D33 1.95819 -0.00020 0.00000 -0.00747 -0.00291 1.95528 D34 -0.86747 0.00048 0.00000 0.01832 0.02005 -0.84742 D35 1.17620 -0.00030 0.00000 -0.02563 -0.02303 1.15317 D36 1.63176 0.00290 0.00000 0.13028 0.12302 1.75478 D37 -2.60775 0.00212 0.00000 0.08633 0.07994 -2.52781 D38 1.27663 0.00077 0.00000 0.03492 0.03295 1.30958 D39 -0.31457 -0.00024 0.00000 0.00455 0.00379 -0.31079 D40 -0.91134 0.00068 0.00000 0.02978 0.02816 -0.88318 D41 -2.50254 -0.00033 0.00000 -0.00060 -0.00100 -2.50354 D42 -2.85093 0.00132 0.00000 0.06498 0.06312 -2.78781 D43 1.84105 0.00031 0.00000 0.03461 0.03396 1.87501 Item Value Threshold Converged? Maximum Force 0.012103 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.447513 0.001800 NO RMS Displacement 0.103677 0.001200 NO Predicted change in Energy=-6.619139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.599341 0.572742 -0.030276 2 1 0 -5.391759 1.009361 0.937753 3 1 0 -6.713137 0.509522 -0.076705 4 6 0 -4.983660 1.460487 -1.175587 5 1 0 -5.259291 2.517057 -0.976353 6 1 0 -5.439515 1.208739 -2.168389 7 6 0 -4.864771 -0.878749 -0.158133 8 1 0 -5.235470 -1.616400 0.634640 9 1 0 -5.141539 -1.341128 -1.083859 10 6 0 -3.422965 -0.773873 0.028344 11 1 0 -2.844255 -1.545410 -0.305749 12 6 0 -3.420708 1.330116 -1.263695 13 1 0 -3.181204 0.434489 -1.881577 14 1 0 -2.985335 2.181150 -1.868847 15 6 0 -2.555743 1.284079 -0.003323 16 1 0 -3.024055 1.634926 0.883604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082038 0.000000 3 H 1.116555 1.739255 0.000000 4 C 1.574450 2.199152 2.258975 0.000000 5 H 2.188847 2.440183 2.636897 1.109958 0.000000 6 H 2.236418 3.112901 2.546794 1.121086 1.779080 7 C 1.631799 2.245806 2.313089 2.553697 3.515199 8 H 2.316649 2.647816 2.684969 3.578766 4.436365 9 H 2.232156 3.110358 2.628533 2.807559 3.861478 10 C 2.559965 2.807686 3.533181 2.979527 3.900221 11 H 3.486109 3.816141 4.386736 3.790658 4.773442 12 C 2.615603 2.972255 3.594775 1.570853 2.207212 13 H 3.048576 3.628450 3.967082 2.190876 3.078143 14 H 3.577757 3.878269 4.461235 2.234561 2.465818 15 C 3.125734 3.000679 4.229568 2.701870 3.126690 16 H 2.931809 2.449547 3.974676 2.847937 3.038729 6 7 8 9 10 6 H 0.000000 7 C 2.954499 0.000000 8 H 3.984974 1.144568 0.000000 9 H 2.786901 1.071150 1.742939 0.000000 10 C 3.580901 1.457594 2.088689 2.124211 0.000000 11 H 4.217835 2.132772 2.570463 2.434071 1.020683 12 C 2.215578 2.861236 3.947023 3.182632 2.469035 13 H 2.404515 2.743948 3.841549 2.762623 2.272968 14 H 2.656747 3.977663 5.074637 4.203792 3.538787 15 C 3.606844 3.167554 4.000089 3.840001 2.233437 16 H 3.915448 3.285120 3.939982 4.148680 2.587065 11 12 13 14 15 11 H 0.000000 12 C 3.085224 0.000000 13 H 2.552796 1.114130 0.000000 14 H 4.043566 1.131379 1.757655 0.000000 15 C 2.860193 1.529320 2.154261 2.114111 0.000000 16 H 3.400209 2.204798 3.018603 2.806394 1.062567 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 -0.944872 0.968190 0.508526 2 1 0 -0.755027 0.778677 1.556786 3 1 0 -1.691790 1.798123 0.504071 4 6 0 0.393692 1.339067 -0.232816 5 1 0 0.924878 2.098674 0.377795 6 1 0 0.184464 1.831970 -1.217755 7 6 0 -1.485335 -0.390197 -0.216354 8 1 0 -2.465020 -0.760077 0.245646 9 1 0 -1.749324 -0.174790 -1.231870 10 6 0 -0.535491 -1.488031 -0.085450 11 1 0 -0.631322 -2.276899 -0.725994 12 6 0 1.324833 0.093218 -0.452848 13 1 0 0.997789 -0.424738 -1.383465 14 1 0 2.377684 0.424162 -0.701844 15 6 0 1.510596 -0.961552 0.638835 16 1 0 1.227129 -0.659267 1.617262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4450572 3.7024535 2.4804905 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 143.1813588803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992635 0.001039 0.002018 -0.121126 Ang= 13.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.257889562338 A.U. after 18 cycles NFock= 17 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 0.026274387 -0.027858657 -0.028542595 2 1 0.005479771 0.001261565 0.007282660 3 1 0.012542620 -0.004449796 -0.005648552 4 6 0.004174865 -0.005723694 0.013283452 5 1 0.001875694 -0.003478317 -0.000608323 6 1 0.004692635 0.000031774 0.010364183 7 6 -0.016194033 0.028735577 0.030888449 8 1 0.000532618 0.013325220 -0.007131496 9 1 -0.007279341 -0.005056814 -0.015014797 10 6 -0.013128589 0.045626292 0.007160221 11 1 0.019009590 -0.021481784 -0.007135669 12 6 0.002259385 0.009153960 0.012261486 13 1 0.000933435 0.002738744 -0.000409158 14 1 -0.006215417 -0.006783493 0.005360917 15 6 -0.032733896 -0.030930200 -0.028085899 16 1 -0.002223724 0.004889623 0.005975121 ------------------------------------------------------------------- Cartesian Forces: Max 0.045626292 RMS 0.015774137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046650453 RMS 0.009493982 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73709. Iteration 1 RMS(Cart)= 0.07424361 RMS(Int)= 0.00323718 Iteration 2 RMS(Cart)= 0.00424182 RMS(Int)= 0.00040800 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00040783 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04476 0.00808 0.04398 0.00000 0.04398 2.08874 R2 2.10998 -0.01202 -0.01987 0.00000 -0.01987 2.09012 R3 2.97528 -0.02449 -0.05202 0.00000 -0.05197 2.92331 R4 3.08365 -0.04665 -0.14508 0.00000 -0.14551 2.93814 R5 2.09752 -0.00389 -0.00808 0.00000 -0.00808 2.08944 R6 2.11855 -0.01109 -0.02622 0.00000 -0.02622 2.09233 R7 2.96848 -0.02628 -0.03872 0.00000 -0.03835 2.93013 R8 2.16292 -0.01370 -0.04315 0.00000 -0.04315 2.11977 R9 2.02418 0.01704 0.06477 0.00000 0.06477 2.08895 R10 2.75445 -0.00598 0.00739 0.00000 0.00707 2.76152 R11 1.92881 0.02935 0.09677 0.00000 0.09677 2.02558 R12 4.22058 -0.02644 0.22282 0.00000 0.22298 4.44356 R13 2.10540 -0.00177 -0.00292 0.00000 -0.00292 2.10249 R14 2.13800 -0.01036 -0.02846 0.00000 -0.02846 2.10953 R15 2.89000 -0.02946 -0.09004 0.00000 -0.08998 2.80001 R16 2.00796 0.00758 0.02883 0.00000 0.02883 2.03679 A1 1.82494 0.00599 0.02796 0.00000 0.02831 1.85325 A2 1.92650 -0.00369 -0.02582 0.00000 -0.02533 1.90117 A3 1.92055 -0.00516 -0.01466 0.00000 -0.01422 1.90633 A4 1.97334 -0.00567 -0.04970 0.00000 -0.04989 1.92344 A5 1.97733 -0.00876 -0.05578 0.00000 -0.05609 1.92123 A6 1.84264 0.01644 0.11353 0.00000 0.11277 1.95541 A7 1.88498 0.00233 0.00290 0.00000 0.00280 1.88778 A8 1.93754 -0.00175 -0.00802 0.00000 -0.00792 1.92962 A9 1.96393 -0.00161 -0.00169 0.00000 -0.00166 1.96226 A10 1.84600 0.00052 0.01553 0.00000 0.01553 1.86153 A11 1.91362 -0.00044 -0.00675 0.00000 -0.00677 1.90684 A12 1.91375 0.00112 -0.00098 0.00000 -0.00096 1.91279 A13 1.95325 -0.00325 -0.04087 0.00000 -0.04044 1.91281 A14 1.91280 -0.00008 0.00071 0.00000 0.00082 1.91362 A15 1.95116 -0.00674 0.01323 0.00000 0.01256 1.96372 A16 1.80978 0.00082 0.01229 0.00000 0.01215 1.82194 A17 1.85264 0.00534 0.04670 0.00000 0.04687 1.89951 A18 1.97927 0.00455 -0.03263 0.00000 -0.03257 1.94670 A19 2.05395 0.00615 -0.03963 0.00000 -0.04032 2.01363 A20 2.03596 -0.00770 -0.10511 0.00000 -0.10538 1.93058 A21 2.06203 0.00186 0.11327 0.00000 0.11458 2.17661 A22 1.88779 0.00235 0.02346 0.00000 0.02381 1.91160 A23 1.92885 0.00229 -0.00758 0.00000 -0.00771 1.92115 A24 2.11650 -0.01022 -0.05347 0.00000 -0.05391 2.06259 A25 1.79807 -0.00136 0.00781 0.00000 0.00783 1.80590 A26 1.88733 0.00437 0.00733 0.00000 0.00737 1.89470 A27 1.81915 0.00378 0.03041 0.00000 0.03083 1.84999 A28 1.38962 0.01051 0.06285 0.00000 0.06323 1.45284 A29 1.69237 -0.00412 -0.04392 0.00000 -0.04344 1.64893 A30 2.01384 0.00011 0.02445 0.00000 0.02368 2.03752 D1 -0.82541 -0.00001 0.02949 0.00000 0.02952 -0.79589 D2 -2.84169 -0.00103 0.01354 0.00000 0.01357 -2.82812 D3 1.28920 0.00000 0.02196 0.00000 0.02189 1.31110 D4 1.21181 0.00149 0.01901 0.00000 0.01891 1.23071 D5 -0.80448 0.00047 0.00307 0.00000 0.00296 -0.80152 D6 -2.95677 0.00150 0.01148 0.00000 0.01128 -2.94549 D7 -2.90033 -0.00146 -0.00672 0.00000 -0.00660 -2.90693 D8 1.36657 -0.00248 -0.02266 0.00000 -0.02255 1.34402 D9 -0.78572 -0.00145 -0.01425 0.00000 -0.01423 -0.79995 D10 1.06097 -0.00101 0.01575 0.00000 0.01587 1.07685 D11 3.05866 -0.00192 0.00817 0.00000 0.00831 3.06697 D12 -1.01470 -0.00102 -0.02419 0.00000 -0.02435 -1.03905 D13 -0.97479 0.00037 0.02315 0.00000 0.02330 -0.95149 D14 1.02289 -0.00054 0.01557 0.00000 0.01575 1.03864 D15 -3.05047 0.00036 -0.01679 0.00000 -0.01692 -3.06739 D16 3.13985 0.00134 0.04533 0.00000 0.04505 -3.09828 D17 -1.14565 0.00043 0.03775 0.00000 0.03750 -1.10816 D18 1.06417 0.00133 0.00539 0.00000 0.00483 1.06901 D19 1.47359 -0.00236 -0.02221 0.00000 -0.02203 1.45156 D20 -2.85338 -0.00155 -0.00414 0.00000 -0.00385 -2.85722 D21 -0.71895 -0.00240 -0.01059 0.00000 -0.01052 -0.72948 D22 -2.71144 -0.00078 -0.02424 0.00000 -0.02421 -2.73565 D23 -0.75522 0.00003 -0.00618 0.00000 -0.00603 -0.76125 D24 1.37921 -0.00082 -0.01263 0.00000 -0.01271 1.36650 D25 -0.69192 0.00022 -0.00995 0.00000 -0.00992 -0.70184 D26 1.26430 0.00103 0.00811 0.00000 0.00826 1.27256 D27 -2.88446 0.00019 0.00167 0.00000 0.00159 -2.88288 D28 -2.82267 -0.00088 0.02921 0.00000 0.03025 -2.79242 D29 -0.21792 0.00024 0.01615 0.00000 0.01555 -0.20236 D30 1.32615 0.00363 0.04010 0.00000 0.04115 1.36729 D31 -2.35228 0.00474 0.02704 0.00000 0.02645 -2.32583 D32 -0.64947 -0.00281 0.01520 0.00000 0.01594 -0.63353 D33 1.95528 -0.00170 0.00214 0.00000 0.00125 1.95653 D34 -0.84742 -0.00193 -0.01478 0.00000 -0.01504 -0.86247 D35 1.15317 -0.00069 0.01698 0.00000 0.01658 1.16975 D36 1.75478 0.00053 -0.09068 0.00000 -0.08941 1.66537 D37 -2.52781 0.00177 -0.05892 0.00000 -0.05779 -2.58560 D38 1.30958 -0.00259 -0.02429 0.00000 -0.02389 1.28569 D39 -0.31079 -0.00287 -0.00279 0.00000 -0.00263 -0.31342 D40 -0.88318 -0.00171 -0.02076 0.00000 -0.02044 -0.90362 D41 -2.50354 -0.00198 0.00074 0.00000 0.00082 -2.50272 D42 -2.78781 -0.00349 -0.04652 0.00000 -0.04616 -2.83397 D43 1.87501 -0.00377 -0.02503 0.00000 -0.02491 1.85010 Item Value Threshold Converged? Maximum Force 0.046650 0.000450 NO RMS Force 0.009494 0.000300 NO Maximum Displacement 0.330047 0.001800 NO RMS Displacement 0.076530 0.001200 NO Predicted change in Energy=-6.882743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.509896 0.535040 -0.058985 2 1 0 -5.296379 0.988029 0.926372 3 1 0 -6.611046 0.461463 -0.132352 4 6 0 -4.961422 1.463919 -1.167774 5 1 0 -5.257628 2.501389 -0.925999 6 1 0 -5.425048 1.220654 -2.143374 7 6 0 -4.875005 -0.882956 -0.118951 8 1 0 -5.333122 -1.534003 0.671334 9 1 0 -5.149036 -1.372808 -1.071270 10 6 0 -3.426605 -0.856091 0.073179 11 1 0 -2.900198 -1.720063 -0.280936 12 6 0 -3.417714 1.388796 -1.292495 13 1 0 -3.137585 0.515614 -1.922520 14 1 0 -3.037393 2.262129 -1.874570 15 6 0 -2.616290 1.348043 -0.046902 16 1 0 -3.108381 1.667953 0.857092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105312 0.000000 3 H 1.106042 1.768196 0.000000 4 C 1.546950 2.173503 2.190497 0.000000 5 H 2.163766 2.392287 2.573502 1.105684 0.000000 6 H 2.195893 3.081235 2.455029 1.107214 1.774913 7 C 1.554797 2.184226 2.195787 2.572027 3.500217 8 H 2.201261 2.535160 2.502175 3.536667 4.340686 9 H 2.189709 3.096100 2.526577 2.844563 3.878441 10 C 2.508548 2.761299 3.452370 3.045994 3.952680 11 H 3.456194 3.812222 4.307148 3.895238 4.877935 12 C 2.574426 2.934854 3.521824 1.550559 2.181162 13 H 3.016787 3.605517 3.908013 2.189819 3.070984 14 H 3.520292 3.817280 4.364484 2.199679 2.426207 15 C 3.005674 2.873978 4.092848 2.601813 3.013252 16 H 2.808907 2.292255 3.834485 2.752357 2.914325 6 7 8 9 10 6 H 0.000000 7 C 2.970860 0.000000 8 H 3.939437 1.121732 0.000000 9 H 2.819865 1.105423 1.759699 0.000000 10 C 3.635898 1.461334 2.110015 2.131556 0.000000 11 H 4.300159 2.151011 2.619267 2.408835 1.071891 12 C 2.186700 2.943087 4.008512 3.266937 2.627673 13 H 2.403819 2.868360 3.968551 2.887335 2.438837 14 H 2.618745 4.043584 5.114940 4.279848 3.697095 15 C 3.507214 3.175585 4.025324 3.855796 2.351433 16 H 3.817043 3.252807 3.903396 4.138729 2.662064 11 12 13 14 15 11 H 0.000000 12 C 3.309997 0.000000 13 H 2.783776 1.112588 0.000000 14 H 4.291427 1.116318 1.750043 0.000000 15 C 3.090090 1.481703 2.117222 2.086444 0.000000 16 H 3.580098 2.189598 3.009150 2.796437 1.077823 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 -0.711212 1.053026 0.468706 2 1 0 -0.553688 0.820800 1.537805 3 1 0 -1.268137 2.008177 0.439526 4 6 0 0.665563 1.216130 -0.217546 5 1 0 1.300423 1.849066 0.429664 6 1 0 0.559065 1.752798 -1.180130 7 6 0 -1.556869 -0.078024 -0.181668 8 1 0 -2.560848 -0.130628 0.315868 9 1 0 -1.783819 0.184386 -1.231236 10 6 0 -0.912345 -1.385827 -0.082978 11 1 0 -1.260050 -2.122950 -0.779182 12 6 0 1.372731 -0.143112 -0.455472 13 1 0 0.989471 -0.602530 -1.393500 14 1 0 2.455910 0.020891 -0.669930 15 6 0 1.319057 -1.157931 0.622817 16 1 0 1.060124 -0.805583 1.607959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173199 3.6154687 2.4670454 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 143.5008495139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.000418 0.000468 -0.022306 Ang= 2.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995090 -0.000634 -0.001534 0.098956 Ang= -11.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.248610806591 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.006245949 -0.005082572 -0.005593930 2 1 0.000710403 -0.000452925 0.001176725 3 1 0.001678902 -0.000576776 -0.000968956 4 6 0.003952031 -0.003827859 0.004160532 5 1 -0.000277605 0.000119215 -0.001035536 6 1 0.000786463 0.000058737 0.002258915 7 6 -0.001389932 0.006455200 0.004349894 8 1 0.001225449 0.002335369 -0.001640658 9 1 -0.003028513 -0.001163221 -0.002549389 10 6 -0.002559259 0.019659360 -0.002574411 11 1 0.004799712 -0.003194033 0.001843246 12 6 -0.002540532 0.002511518 0.005834873 13 1 0.000344486 0.000812394 -0.000476493 14 1 -0.000622018 -0.000848670 0.000355723 15 6 -0.009753115 -0.017868389 -0.005708939 16 1 0.000427580 0.001062653 0.000568405 ------------------------------------------------------------------- Cartesian Forces: Max 0.019659360 RMS 0.004958088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015975422 RMS 0.002663305 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00264 0.00450 0.00947 0.01493 Eigenvalues --- 0.02152 0.02997 0.03314 0.03630 0.04626 Eigenvalues --- 0.04763 0.05023 0.05284 0.05768 0.06660 Eigenvalues --- 0.07596 0.08240 0.08272 0.08640 0.09478 Eigenvalues --- 0.09773 0.10565 0.11739 0.12196 0.16726 Eigenvalues --- 0.17970 0.20208 0.26063 0.27391 0.28188 Eigenvalues --- 0.30394 0.33355 0.35662 0.37160 0.37183 Eigenvalues --- 0.37230 0.37237 0.37263 0.37415 0.37486 Eigenvalues --- 0.38067 0.51431 RFO step: Lambda=-1.05991299D-02 EMin= 6.01802998D-04 Quartic linear search produced a step of -0.00114. Iteration 1 RMS(Cart)= 0.05239564 RMS(Int)= 0.05125963 Iteration 2 RMS(Cart)= 0.02899327 RMS(Int)= 0.02679679 Iteration 3 RMS(Cart)= 0.02701878 RMS(Int)= 0.00432692 Iteration 4 RMS(Cart)= 0.00510936 RMS(Int)= 0.00081876 Iteration 5 RMS(Cart)= 0.00000688 RMS(Int)= 0.00081875 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08874 0.00100 0.00002 -0.01264 -0.01263 2.07611 R2 2.09012 -0.00157 -0.00001 0.01681 0.01680 2.10692 R3 2.92331 -0.00641 -0.00002 0.00764 0.00795 2.93127 R4 2.93814 -0.01048 -0.00006 0.03803 0.03811 2.97625 R5 2.08944 -0.00004 0.00000 0.00601 0.00600 2.09544 R6 2.09233 -0.00233 -0.00001 0.00325 0.00323 2.09557 R7 2.93013 -0.00727 -0.00002 0.01125 0.01210 2.94223 R8 2.11977 -0.00301 -0.00002 0.00326 0.00324 2.12301 R9 2.08895 0.00346 0.00003 -0.00584 -0.00582 2.08313 R10 2.76152 -0.00258 0.00000 0.00501 0.00394 2.76547 R11 2.02558 0.00432 0.00004 -0.02738 -0.02734 1.99824 R12 4.44356 -0.01598 0.00009 -0.70248 -0.70330 3.74027 R13 2.10249 -0.00028 0.00000 -0.00662 -0.00662 2.09586 R14 2.10953 -0.00106 -0.00001 0.00654 0.00652 2.11606 R15 2.80001 -0.00730 -0.00004 0.04857 0.04938 2.84939 R16 2.03679 0.00060 0.00001 -0.01243 -0.01242 2.02437 A1 1.85325 0.00083 0.00001 -0.01389 -0.01390 1.83935 A2 1.90117 -0.00031 -0.00001 0.00741 0.00707 1.90824 A3 1.90633 -0.00106 -0.00001 0.00682 0.00744 1.91377 A4 1.92344 -0.00063 -0.00002 0.01069 0.01098 1.93443 A5 1.92123 -0.00119 -0.00002 0.01065 0.00999 1.93123 A6 1.95541 0.00228 0.00005 -0.02126 -0.02102 1.93439 A7 1.88778 0.00063 0.00000 -0.00622 -0.00623 1.88155 A8 1.92962 -0.00039 0.00000 0.01726 0.01626 1.94588 A9 1.96226 -0.00036 0.00000 -0.02698 -0.02549 1.93677 A10 1.86153 -0.00025 0.00001 0.00756 0.00776 1.86929 A11 1.90684 -0.00001 0.00000 0.00523 0.00389 1.91073 A12 1.91279 0.00038 0.00000 0.00474 0.00502 1.91781 A13 1.91281 -0.00003 -0.00002 0.00075 0.00046 1.91327 A14 1.91362 -0.00003 0.00000 -0.00697 -0.00735 1.90626 A15 1.96372 -0.00260 0.00001 -0.00485 -0.00520 1.95852 A16 1.82194 -0.00032 0.00001 -0.00594 -0.00566 1.81627 A17 1.89951 0.00075 0.00002 0.04403 0.04435 1.94387 A18 1.94670 0.00239 -0.00001 -0.02617 -0.02656 1.92014 A19 2.01363 0.00232 -0.00002 -0.02379 -0.02365 1.98998 A20 1.93058 0.00049 -0.00004 0.06783 0.06617 1.99675 A21 2.17661 -0.00193 0.00004 -0.01929 -0.01902 2.15758 A22 1.91160 0.00049 0.00001 0.00067 0.00002 1.91162 A23 1.92115 0.00059 0.00000 -0.00113 -0.00121 1.91993 A24 2.06259 -0.00194 -0.00002 -0.03210 -0.03141 2.03118 A25 1.80590 -0.00053 0.00000 0.02098 0.02108 1.82698 A26 1.89470 0.00069 0.00000 -0.00688 -0.00711 1.88759 A27 1.84999 0.00086 0.00001 0.02601 0.02525 1.87524 A28 1.45284 0.00203 0.00003 0.11843 0.11982 1.57267 A29 1.64893 -0.00046 -0.00002 0.03290 0.03293 1.68186 A30 2.03752 -0.00044 0.00001 -0.00420 -0.00855 2.02897 D1 -0.79589 -0.00045 0.00001 0.09606 0.09574 -0.70014 D2 -2.82812 -0.00030 0.00001 0.08105 0.08099 -2.74713 D3 1.31110 -0.00025 0.00001 0.08148 0.08098 1.39208 D4 1.23071 0.00002 0.00001 0.08961 0.08930 1.32002 D5 -0.80152 0.00017 0.00000 0.07461 0.07455 -0.72697 D6 -2.94549 0.00021 0.00000 0.07504 0.07454 -2.87095 D7 -2.90693 -0.00037 0.00000 0.09613 0.09518 -2.81174 D8 1.34402 -0.00022 -0.00001 0.08112 0.08043 1.42445 D9 -0.79995 -0.00017 -0.00001 0.08156 0.08042 -0.71952 D10 1.07685 -0.00062 0.00001 0.00328 0.00315 1.08000 D11 3.06697 -0.00104 0.00000 -0.00723 -0.00735 3.05962 D12 -1.03905 0.00017 -0.00001 -0.05001 -0.05046 -1.08951 D13 -0.95149 -0.00033 0.00001 0.01004 0.00990 -0.94160 D14 1.03864 -0.00075 0.00001 -0.00047 -0.00061 1.03803 D15 -3.06739 0.00046 -0.00001 -0.04325 -0.04372 -3.11110 D16 -3.09828 -0.00026 0.00002 0.00348 0.00342 -3.09487 D17 -1.10816 -0.00067 0.00002 -0.00703 -0.00708 -1.11524 D18 1.06901 0.00054 0.00000 -0.04981 -0.05020 1.01881 D19 1.45156 -0.00028 -0.00001 0.08125 0.08102 1.53258 D20 -2.85722 -0.00033 0.00000 0.10607 0.10560 -2.75162 D21 -0.72948 -0.00012 0.00000 0.11615 0.11507 -0.61440 D22 -2.73565 0.00028 -0.00001 0.05963 0.05977 -2.67588 D23 -0.76125 0.00023 0.00000 0.08445 0.08436 -0.67689 D24 1.36650 0.00044 -0.00001 0.09453 0.09383 1.46033 D25 -0.70184 0.00019 0.00000 0.07441 0.07431 -0.62754 D26 1.27256 0.00014 0.00000 0.09923 0.09889 1.37145 D27 -2.88288 0.00035 0.00000 0.10931 0.10836 -2.77451 D28 -2.79242 -0.00099 0.00001 0.00656 0.00679 -2.78563 D29 -0.20236 -0.00036 0.00001 0.03822 0.03834 -0.16402 D30 1.36729 0.00023 0.00002 -0.02191 -0.02217 1.34512 D31 -2.32583 0.00085 0.00001 0.00974 0.00938 -2.31645 D32 -0.63353 -0.00116 0.00001 -0.02618 -0.02595 -0.65948 D33 1.95653 -0.00053 0.00000 0.00548 0.00560 1.96213 D34 -0.86247 -0.00016 -0.00001 -0.01644 -0.01806 -0.88053 D35 1.16975 -0.00050 0.00001 -0.02036 -0.01802 1.15173 D36 1.66537 0.00227 -0.00004 0.02128 0.01929 1.68466 D37 -2.58560 0.00193 -0.00003 0.01736 0.01934 -2.56627 D38 1.28569 -0.00039 -0.00001 -0.02030 -0.01993 1.26576 D39 -0.31342 -0.00093 0.00000 -0.11705 -0.11645 -0.42987 D40 -0.90362 -0.00015 -0.00001 0.01040 0.00995 -0.89367 D41 -2.50272 -0.00069 0.00000 -0.08634 -0.08657 -2.58929 D42 -2.83397 -0.00025 -0.00002 -0.02267 -0.02301 -2.85698 D43 1.85010 -0.00079 -0.00001 -0.11941 -0.11953 1.73058 Item Value Threshold Converged? Maximum Force 0.015975 0.000450 NO RMS Force 0.002663 0.000300 NO Maximum Displacement 0.439286 0.001800 NO RMS Displacement 0.088665 0.001200 NO Predicted change in Energy=-9.113183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.533078 0.565721 -0.063080 2 1 0 -5.366182 1.046714 0.910462 3 1 0 -6.638663 0.451596 -0.151009 4 6 0 -4.981523 1.479507 -1.188636 5 1 0 -5.235602 2.527352 -0.929717 6 1 0 -5.462152 1.258697 -2.163292 7 6 0 -4.825791 -0.841292 -0.086876 8 1 0 -5.273896 -1.502224 0.703379 9 1 0 -5.067563 -1.353052 -1.032820 10 6 0 -3.374541 -0.733724 0.067733 11 1 0 -2.841319 -1.580198 -0.274748 12 6 0 -3.436384 1.336200 -1.315672 13 1 0 -3.196972 0.502402 -2.006707 14 1 0 -3.006582 2.245306 -1.808300 15 6 0 -2.676291 1.115583 -0.032261 16 1 0 -3.146210 1.468519 0.863392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098631 0.000000 3 H 1.114932 1.760708 0.000000 4 C 1.551159 2.177495 2.208933 0.000000 5 H 2.165074 2.365502 2.623687 1.108861 0.000000 6 H 2.212722 3.082549 2.466754 1.108926 1.783962 7 C 1.574963 2.202560 2.227594 2.573760 3.496583 8 H 2.220593 2.559001 2.531794 3.543434 4.348098 9 H 2.199725 3.102321 2.550039 2.838146 3.885409 10 C 2.522885 2.801211 3.479558 3.009858 3.884980 11 H 3.448963 3.831491 4.308517 3.844147 4.799328 12 C 2.561006 2.960337 3.520448 1.556961 2.192028 13 H 3.039587 3.675815 3.910426 2.192851 3.068606 14 H 3.499998 3.794207 4.376760 2.206994 2.412465 15 C 2.909386 2.851137 4.019374 2.604561 3.057546 16 H 2.714873 2.260180 3.776291 2.753055 2.949903 6 7 8 9 10 6 H 0.000000 7 C 3.020996 0.000000 8 H 3.984461 1.123446 0.000000 9 H 2.873134 1.102344 1.754769 0.000000 10 C 3.647647 1.463421 2.145271 2.112133 0.000000 11 H 4.300545 2.125891 2.623022 2.362717 1.057421 12 C 2.197317 2.860396 3.938232 3.157978 2.490426 13 H 2.393228 2.853825 3.959382 2.808963 2.421330 14 H 2.670064 3.974911 5.049082 4.218672 3.539705 15 C 3.510384 2.907352 3.760536 3.579589 1.979264 16 H 3.816862 3.009856 3.657590 3.904930 2.352676 11 12 13 14 15 11 H 0.000000 12 C 3.153253 0.000000 13 H 2.731921 1.109084 0.000000 14 H 4.124751 1.119770 1.764462 0.000000 15 C 2.711691 1.507832 2.132026 2.130653 0.000000 16 H 3.268486 2.202279 3.028767 2.785828 1.071253 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 -0.640506 1.135877 0.435794 2 1 0 -0.556291 0.956096 1.516338 3 1 0 -1.157723 2.118814 0.338858 4 6 0 0.778863 1.195533 -0.187045 5 1 0 1.434017 1.750434 0.514690 6 1 0 0.779104 1.754643 -1.144704 7 6 0 -1.495174 -0.009220 -0.226629 8 1 0 -2.532829 -0.002707 0.203905 9 1 0 -1.646465 0.221906 -1.293800 10 6 0 -0.866284 -1.322776 -0.082859 11 1 0 -1.207660 -2.041888 -0.778904 12 6 0 1.350395 -0.235581 -0.409290 13 1 0 1.033969 -0.610823 -1.403843 14 1 0 2.468237 -0.197579 -0.462870 15 6 0 0.982309 -1.271638 0.622531 16 1 0 0.728013 -0.902059 1.595324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5209717 4.0272233 2.5914144 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7497803854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998966 0.000711 0.026615 0.036839 Ang= 5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.227196966412 A.U. after 21 cycles NFock= 20 Conv=0.37D-08 -V/T= 1.0109 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 0.004366795 -0.013123942 -0.010548232 2 1 0.002118817 0.000051212 0.003099111 3 1 0.007177642 -0.001458958 -0.001627055 4 6 0.005603270 -0.004584630 0.006826582 5 1 0.000424534 -0.001622493 -0.002248747 6 1 0.001374329 0.000130290 0.004520680 7 6 -0.009596516 0.016575344 0.007629684 8 1 0.003313364 0.004232698 -0.002815235 9 1 -0.004301986 -0.002286852 -0.004501033 10 6 0.004799592 0.055447793 -0.010343936 11 1 0.013766596 -0.007405429 0.005482499 12 6 -0.001320050 0.005782457 0.008356902 13 1 -0.000158574 0.002668687 -0.002673755 14 1 -0.001765156 -0.004617681 0.003291494 15 6 -0.032172093 -0.058863785 -0.006875098 16 1 0.006369437 0.009075289 0.002426139 ------------------------------------------------------------------- Cartesian Forces: Max 0.058863785 RMS 0.013932592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050117599 RMS 0.006804639 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.14D-02 DEPred=-9.11D-03 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 3.8244D+00 2.5396D+00 Trust test= 2.35D+00 RLast= 8.47D-01 DXMaxT set to 2.54D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04711 0.00217 0.00378 0.00632 0.01102 Eigenvalues --- 0.01850 0.02308 0.03381 0.03715 0.04550 Eigenvalues --- 0.04752 0.05040 0.05280 0.05660 0.06525 Eigenvalues --- 0.07305 0.07998 0.08114 0.08680 0.09320 Eigenvalues --- 0.09721 0.10229 0.11527 0.12001 0.16295 Eigenvalues --- 0.18339 0.19240 0.25750 0.27105 0.28104 Eigenvalues --- 0.30119 0.30708 0.34880 0.37066 0.37180 Eigenvalues --- 0.37225 0.37231 0.37251 0.37285 0.37445 Eigenvalues --- 0.37946 0.41909 RFO step: Lambda=-8.23414609D-02 EMin=-4.71116290D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04586258 RMS(Int)= 0.07366375 Iteration 2 RMS(Cart)= 0.03175722 RMS(Int)= 0.04756161 Iteration 3 RMS(Cart)= 0.02891312 RMS(Int)= 0.02359791 Iteration 4 RMS(Cart)= 0.02657684 RMS(Int)= 0.00248194 Iteration 5 RMS(Cart)= 0.00176592 RMS(Int)= 0.00201685 Iteration 6 RMS(Cart)= 0.00000582 RMS(Int)= 0.00201685 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00201685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07611 0.00309 0.00000 0.00499 0.00499 2.08110 R2 2.10692 -0.00684 0.00000 -0.00536 -0.00536 2.10156 R3 2.93127 -0.01069 0.00000 -0.03635 -0.03873 2.89254 R4 2.97625 -0.02228 0.00000 -0.06714 -0.06953 2.90672 R5 2.09544 -0.00216 0.00000 0.00259 0.00259 2.09803 R6 2.09557 -0.00459 0.00000 -0.01359 -0.01359 2.08198 R7 2.94223 -0.01110 0.00000 -0.04148 -0.04006 2.90217 R8 2.12301 -0.00579 0.00000 -0.01833 -0.01833 2.10468 R9 2.08313 0.00587 0.00000 0.02204 0.02204 2.10517 R10 2.76547 0.00082 0.00000 0.02289 0.02173 2.78719 R11 1.99824 0.01109 0.00000 0.01899 0.01899 2.01723 R12 3.74027 -0.05012 0.00000 -0.92368 -0.92209 2.81818 R13 2.09586 -0.00037 0.00000 -0.00190 -0.00190 2.09397 R14 2.11606 -0.00587 0.00000 -0.01247 -0.01247 2.10359 R15 2.84939 -0.01169 0.00000 -0.00562 -0.00266 2.84673 R16 2.02437 0.00222 0.00000 -0.00305 -0.00305 2.02132 A1 1.83935 0.00147 0.00000 0.00427 0.00449 1.84384 A2 1.90824 -0.00013 0.00000 0.00918 0.00686 1.91510 A3 1.91377 -0.00232 0.00000 -0.04015 -0.03987 1.87391 A4 1.93443 0.00007 0.00000 0.01427 0.01563 1.95006 A5 1.93123 -0.00063 0.00000 0.02763 0.02743 1.95865 A6 1.93439 0.00149 0.00000 -0.01508 -0.01535 1.91904 A7 1.88155 0.00095 0.00000 0.00459 0.00432 1.88586 A8 1.94588 0.00065 0.00000 0.03230 0.03251 1.97838 A9 1.93677 -0.00252 0.00000 -0.06139 -0.06104 1.87573 A10 1.86929 -0.00068 0.00000 -0.01223 -0.01242 1.85687 A11 1.91073 0.00150 0.00000 0.04827 0.04805 1.95878 A12 1.91781 0.00022 0.00000 -0.00841 -0.00802 1.90979 A13 1.91327 0.00036 0.00000 -0.00357 -0.00503 1.90824 A14 1.90626 0.00031 0.00000 0.01333 0.01621 1.92247 A15 1.95852 -0.00386 0.00000 -0.05376 -0.05560 1.90293 A16 1.81627 -0.00030 0.00000 -0.00540 -0.00597 1.81031 A17 1.94387 0.00037 0.00000 0.01039 0.01158 1.95545 A18 1.92014 0.00343 0.00000 0.04340 0.04252 1.96266 A19 1.98998 0.00653 0.00000 0.05188 0.05179 2.04177 A20 1.99675 0.00235 0.00000 0.08000 0.08076 2.07751 A21 2.15758 -0.00659 0.00000 -0.09085 -0.09551 2.06207 A22 1.91162 -0.00048 0.00000 0.00435 0.00425 1.91587 A23 1.91993 0.00200 0.00000 0.02277 0.02069 1.94062 A24 2.03118 -0.00308 0.00000 -0.05164 -0.04795 1.98323 A25 1.82698 -0.00119 0.00000 -0.01697 -0.01655 1.81043 A26 1.88759 0.00239 0.00000 -0.00078 -0.00356 1.88403 A27 1.87524 0.00055 0.00000 0.04553 0.04565 1.92089 A28 1.57267 0.00460 0.00000 0.11523 0.11543 1.68809 A29 1.68186 0.00478 0.00000 0.07710 0.07581 1.75767 A30 2.02897 0.00025 0.00000 0.01606 0.00900 2.03797 D1 -0.70014 -0.00073 0.00000 0.00475 0.00449 -0.69565 D2 -2.74713 -0.00084 0.00000 -0.00143 -0.00182 -2.74896 D3 1.39208 0.00022 0.00000 0.03041 0.02962 1.42170 D4 1.32002 0.00101 0.00000 0.02354 0.02337 1.34338 D5 -0.72697 0.00089 0.00000 0.01736 0.01705 -0.70992 D6 -2.87095 0.00196 0.00000 0.04921 0.04850 -2.82246 D7 -2.81174 0.00130 0.00000 0.05837 0.05880 -2.75294 D8 1.42445 0.00119 0.00000 0.05219 0.05249 1.47694 D9 -0.71952 0.00225 0.00000 0.08404 0.08393 -0.63559 D10 1.08000 -0.00089 0.00000 0.00149 0.00090 1.08090 D11 3.05962 -0.00088 0.00000 0.00036 -0.00018 3.05944 D12 -1.08951 0.00111 0.00000 0.02888 0.02719 -1.06232 D13 -0.94160 -0.00094 0.00000 0.00405 0.00388 -0.93771 D14 1.03803 -0.00093 0.00000 0.00291 0.00280 1.04083 D15 -3.11110 0.00106 0.00000 0.03143 0.03018 -3.08093 D16 -3.09487 -0.00163 0.00000 -0.02307 -0.02478 -3.11965 D17 -1.11524 -0.00162 0.00000 -0.02421 -0.02587 -1.14111 D18 1.01881 0.00038 0.00000 0.00431 0.00151 1.02032 D19 1.53258 0.00081 0.00000 0.01849 0.02105 1.55363 D20 -2.75162 0.00021 0.00000 0.01323 0.01515 -2.73647 D21 -0.61440 0.00029 0.00000 0.05445 0.05661 -0.55779 D22 -2.67588 0.00138 0.00000 0.01694 0.01731 -2.65857 D23 -0.67689 0.00078 0.00000 0.01167 0.01141 -0.66548 D24 1.46033 0.00086 0.00000 0.05290 0.05287 1.51320 D25 -0.62754 0.00156 0.00000 0.02567 0.02606 -0.60148 D26 1.37145 0.00097 0.00000 0.02040 0.02015 1.39160 D27 -2.77451 0.00105 0.00000 0.06163 0.06162 -2.71290 D28 -2.78563 -0.00241 0.00000 -0.05177 -0.05525 -2.84089 D29 -0.16402 -0.00068 0.00000 -0.01193 -0.01287 -0.17689 D30 1.34512 -0.00031 0.00000 -0.01523 -0.01749 1.32764 D31 -2.31645 0.00142 0.00000 0.02461 0.02490 -2.29155 D32 -0.65948 -0.00222 0.00000 -0.04074 -0.04397 -0.70345 D33 1.96213 -0.00050 0.00000 -0.00090 -0.00158 1.96055 D34 -0.88053 -0.00112 0.00000 -0.01018 -0.01209 -0.89262 D35 1.15173 -0.00001 0.00000 0.02490 0.03143 1.18316 D36 1.68466 0.00558 0.00000 0.08935 0.08120 1.76586 D37 -2.56627 0.00669 0.00000 0.12442 0.12472 -2.44155 D38 1.26576 0.00214 0.00000 0.04031 0.04463 1.31039 D39 -0.42987 -0.00550 0.00000 -0.10412 -0.10287 -0.53273 D40 -0.89367 0.00307 0.00000 0.07261 0.07487 -0.81879 D41 -2.58929 -0.00457 0.00000 -0.07182 -0.07262 -2.66191 D42 -2.85698 0.00305 0.00000 0.07050 0.07342 -2.78356 D43 1.73058 -0.00460 0.00000 -0.07392 -0.07407 1.65650 Item Value Threshold Converged? Maximum Force 0.050118 0.000450 NO RMS Force 0.006805 0.000300 NO Maximum Displacement 0.478122 0.001800 NO RMS Displacement 0.118711 0.001200 NO Predicted change in Energy=-7.871805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.525763 0.584798 -0.080613 2 1 0 -5.328869 1.040865 0.902258 3 1 0 -6.629880 0.465968 -0.140315 4 6 0 -4.993102 1.496119 -1.189083 5 1 0 -5.215777 2.546694 -0.907441 6 1 0 -5.477007 1.326415 -2.164200 7 6 0 -4.792490 -0.766910 -0.114732 8 1 0 -5.203459 -1.429528 0.680553 9 1 0 -5.029906 -1.308552 -1.058804 10 6 0 -3.345755 -0.533549 0.052246 11 1 0 -2.691249 -1.328508 -0.229104 12 6 0 -3.484860 1.235600 -1.315208 13 1 0 -3.305471 0.413764 -2.036489 14 1 0 -2.962921 2.106417 -1.771722 15 6 0 -2.825559 0.862572 -0.013099 16 1 0 -3.250680 1.274943 0.877602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101272 0.000000 3 H 1.112097 1.763546 0.000000 4 C 1.530666 2.166495 2.200038 0.000000 5 H 2.151458 2.356973 2.630131 1.110231 0.000000 6 H 2.212172 3.083285 2.483062 1.101734 1.771091 7 C 1.538170 2.142433 2.212836 2.513121 3.433297 8 H 2.177329 2.483490 2.510261 3.478390 4.281614 9 H 2.188037 3.074882 2.559777 2.807936 3.862691 10 C 2.453729 2.670963 3.438254 2.893821 3.729059 11 H 3.423048 3.721686 4.329070 3.768103 4.674459 12 C 2.472458 2.890578 3.444395 1.535764 2.209369 13 H 2.963848 3.622654 3.827518 2.176623 3.077890 14 H 3.426855 3.726027 4.335799 2.198538 2.452792 15 C 2.715293 2.671372 3.827053 2.546088 3.057655 16 H 2.563294 2.091475 3.620716 2.712220 2.943694 6 7 8 9 10 6 H 0.000000 7 C 3.008470 0.000000 8 H 3.970223 1.113748 0.000000 9 H 2.892206 1.114008 1.752175 0.000000 10 C 3.593652 1.474918 2.156064 2.161348 0.000000 11 H 4.307396 2.178001 2.673739 2.481556 1.067471 12 C 2.167414 2.676020 3.746938 2.987578 2.240350 13 H 2.358985 2.701549 3.792413 2.626008 2.293870 14 H 2.661404 3.788001 4.851450 4.054959 3.231539 15 C 3.445659 2.556239 3.374801 3.265949 1.491317 16 H 3.769846 2.744279 3.341606 3.686429 1.990200 11 12 13 14 15 11 H 0.000000 12 C 2.895529 0.000000 13 H 2.584457 1.108080 0.000000 14 H 3.775206 1.113171 1.747145 0.000000 15 C 2.205794 1.506424 2.127405 2.158419 0.000000 16 H 2.883699 2.205630 3.039171 2.791608 1.069639 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 0.129752 1.288202 0.386294 2 1 0 0.006526 1.114662 1.466803 3 1 0 0.259925 2.386715 0.271912 4 6 0 1.348868 0.516767 -0.125159 5 1 0 2.151200 0.596027 0.638120 6 1 0 1.765847 0.927910 -1.058382 7 6 0 -1.143898 0.777803 -0.308886 8 1 0 -2.020782 1.360979 0.053625 9 1 0 -1.105212 1.008332 -1.398094 10 6 0 -1.291144 -0.665547 -0.043478 11 1 0 -1.954411 -1.209655 -0.678709 12 6 0 0.910352 -0.936458 -0.358423 13 1 0 0.524848 -1.050496 -1.391004 14 1 0 1.780448 -1.629882 -0.323158 15 6 0 -0.161479 -1.403622 0.591446 16 1 0 -0.163092 -0.967460 1.568118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7667372 4.6432273 2.8764348 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 148.3592066485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951838 0.011364 0.030418 0.304877 Ang= 35.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.147177191077 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015181995 -0.006236859 -0.001832976 2 1 -0.001933504 0.004344603 0.004340249 3 1 0.004857783 -0.001110622 -0.001723376 4 6 -0.000741752 0.005931520 0.002214109 5 1 0.002807663 -0.000722243 -0.002919777 6 1 -0.002494326 -0.001288523 0.001100856 7 6 -0.016974809 -0.001599064 -0.013876193 8 1 0.006481754 0.000311912 0.000579322 9 1 -0.000790950 0.000133420 0.000664993 10 6 0.043350997 0.030532129 -0.011568303 11 1 0.008059163 -0.012819839 0.022439306 12 6 0.004887937 0.025556611 -0.011328414 13 1 -0.000196094 0.002225003 -0.007471970 14 1 -0.000887369 -0.000999443 0.003999815 15 6 -0.066889679 -0.073209992 0.001169198 16 1 0.035645183 0.028951386 0.014213160 ------------------------------------------------------------------- Cartesian Forces: Max 0.073209992 RMS 0.019172276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029572184 RMS 0.007934348 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.00D-02 DEPred=-7.87D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 4.2711D+00 3.0215D+00 Trust test= 1.02D+00 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00237 0.00393 0.01022 0.01582 Eigenvalues --- 0.01936 0.03072 0.03840 0.04489 0.04588 Eigenvalues --- 0.05098 0.05216 0.05603 0.05733 0.07159 Eigenvalues --- 0.07471 0.07930 0.08529 0.08868 0.09096 Eigenvalues --- 0.09863 0.10615 0.11805 0.12588 0.16680 Eigenvalues --- 0.18450 0.20554 0.25578 0.26968 0.28304 Eigenvalues --- 0.30634 0.34335 0.35187 0.37104 0.37207 Eigenvalues --- 0.37228 0.37235 0.37296 0.37342 0.37459 Eigenvalues --- 0.38311 0.71219 RFO step: Lambda=-2.24458790D-02 EMin= 7.31686431D-04 Quartic linear search produced a step of 0.18959. Iteration 1 RMS(Cart)= 0.05395831 RMS(Int)= 0.03571467 Iteration 2 RMS(Cart)= 0.02837782 RMS(Int)= 0.01272609 Iteration 3 RMS(Cart)= 0.01479925 RMS(Int)= 0.00363754 Iteration 4 RMS(Cart)= 0.00005393 RMS(Int)= 0.00363730 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00363730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08110 0.00533 0.00095 0.01517 0.01612 2.09722 R2 2.10156 -0.00461 -0.00102 -0.01939 -0.02041 2.08115 R3 2.89254 0.00634 -0.00734 -0.02308 -0.03255 2.85999 R4 2.90672 0.00844 -0.01318 -0.06652 -0.08383 2.82289 R5 2.09803 -0.00199 0.00049 -0.00619 -0.00570 2.09233 R6 2.08198 0.00032 -0.00258 -0.01392 -0.01650 2.06547 R7 2.90217 0.00175 -0.00759 -0.02877 -0.03274 2.86943 R8 2.10468 -0.00216 -0.00347 -0.02007 -0.02355 2.08113 R9 2.10517 -0.00046 0.00418 0.02262 0.02680 2.13197 R10 2.78719 0.02266 0.00412 0.03514 0.03640 2.82359 R11 2.01723 0.00857 0.00360 0.03757 0.04117 2.05840 R12 2.81818 -0.02957 -0.17482 -0.36917 -0.54212 2.27607 R13 2.09397 0.00318 -0.00036 -0.00259 -0.00295 2.09102 R14 2.10359 -0.00284 -0.00236 -0.02162 -0.02399 2.07960 R15 2.84673 0.01559 -0.00050 -0.01046 -0.00703 2.83970 R16 2.02132 0.00883 -0.00058 0.01117 0.01059 2.03192 A1 1.84384 0.00079 0.00085 0.00881 0.00909 1.85293 A2 1.91510 -0.00276 0.00130 -0.00898 -0.00849 1.90661 A3 1.87391 -0.00347 -0.00756 -0.02413 -0.02898 1.84493 A4 1.95006 -0.00124 0.00296 -0.00345 0.00254 1.95260 A5 1.95865 0.00126 0.00520 0.00869 0.01394 1.97260 A6 1.91904 0.00496 -0.00291 0.01706 0.00941 1.92844 A7 1.88586 0.00076 0.00082 0.00871 0.00953 1.89539 A8 1.97838 0.00195 0.00616 0.00996 0.01521 1.99360 A9 1.87573 -0.00395 -0.01157 -0.03090 -0.04133 1.83440 A10 1.85687 -0.00070 -0.00235 -0.00307 -0.00537 1.85150 A11 1.95878 0.00380 0.00911 0.02902 0.03659 1.99538 A12 1.90979 -0.00157 -0.00152 -0.01158 -0.01207 1.89772 A13 1.90824 -0.00086 -0.00095 -0.00945 -0.00998 1.89826 A14 1.92247 0.00151 0.00307 0.02076 0.02468 1.94715 A15 1.90293 0.00369 -0.01054 0.00196 -0.01122 1.89170 A16 1.81031 0.00096 -0.00113 -0.00197 -0.00336 1.80695 A17 1.95545 -0.00516 0.00220 -0.01838 -0.01408 1.94137 A18 1.96266 -0.00032 0.00806 0.00700 0.01405 1.97671 A19 2.04177 0.00335 0.00982 0.00276 0.00934 2.05111 A20 2.07751 -0.01148 0.01531 -0.01634 0.00045 2.07797 A21 2.06207 0.00881 -0.01811 0.04449 0.02368 2.08576 A22 1.91587 -0.00569 0.00081 -0.01752 -0.01518 1.90069 A23 1.94062 0.00499 0.00392 0.02404 0.02524 1.96586 A24 1.98323 -0.00144 -0.00909 -0.02433 -0.03077 1.95245 A25 1.81043 -0.00090 -0.00314 -0.00815 -0.01098 1.79945 A26 1.88403 0.00272 -0.00068 0.02239 0.02005 1.90408 A27 1.92089 0.00024 0.00866 0.00493 0.01323 1.93412 A28 1.68809 0.01738 0.02188 0.08896 0.10774 1.79583 A29 1.75767 0.01539 0.01437 0.15914 0.16644 1.92411 A30 2.03797 0.00350 0.00171 0.02805 0.00670 2.04467 D1 -0.69565 0.00282 0.00085 0.02115 0.02129 -0.67436 D2 -2.74896 0.00202 -0.00035 0.01332 0.01233 -2.73662 D3 1.42170 0.00552 0.00562 0.04306 0.04637 1.46807 D4 1.34338 0.00131 0.00443 0.02430 0.02868 1.37207 D5 -0.70992 0.00051 0.00323 0.01647 0.01972 -0.69020 D6 -2.82246 0.00401 0.00919 0.04620 0.05376 -2.76869 D7 -2.75294 0.00575 0.01115 0.04580 0.05605 -2.69689 D8 1.47694 0.00496 0.00995 0.03797 0.04708 1.52403 D9 -0.63559 0.00845 0.01591 0.06770 0.08112 -0.55447 D10 1.08090 -0.00209 0.00017 -0.01373 -0.01358 1.06732 D11 3.05944 -0.00060 -0.00004 -0.01007 -0.00988 3.04955 D12 -1.06232 0.00248 0.00516 0.01376 0.01671 -1.04561 D13 -0.93771 -0.00163 0.00074 -0.01453 -0.01439 -0.95210 D14 1.04083 -0.00014 0.00053 -0.01088 -0.01069 1.03014 D15 -3.08093 0.00294 0.00572 0.01295 0.01591 -3.06502 D16 -3.11965 -0.00468 -0.00470 -0.02923 -0.03553 3.12801 D17 -1.14111 -0.00319 -0.00490 -0.02557 -0.03183 -1.17294 D18 1.02032 -0.00011 0.00029 -0.00174 -0.00523 1.01509 D19 1.55363 0.00215 0.00399 0.00234 0.00842 1.56205 D20 -2.73647 0.00056 0.00287 -0.00417 0.00023 -2.73624 D21 -0.55779 0.00376 0.01073 0.00284 0.01383 -0.54396 D22 -2.65857 0.00276 0.00328 0.01021 0.01406 -2.64451 D23 -0.66548 0.00117 0.00216 0.00370 0.00587 -0.65962 D24 1.51320 0.00438 0.01002 0.01071 0.01947 1.53267 D25 -0.60148 0.00321 0.00494 0.01673 0.02196 -0.57952 D26 1.39160 0.00162 0.00382 0.01021 0.01377 1.40537 D27 -2.71290 0.00482 0.01168 0.01722 0.02738 -2.68552 D28 -2.84089 -0.00742 -0.01048 -0.11547 -0.12485 -2.96573 D29 -0.17689 -0.00344 -0.00244 -0.03552 -0.03753 -0.21442 D30 1.32764 -0.00551 -0.00332 -0.09301 -0.09625 1.23139 D31 -2.29155 -0.00152 0.00472 -0.01306 -0.00893 -2.30048 D32 -0.70345 -0.00310 -0.00834 -0.08294 -0.09176 -0.79521 D33 1.96055 0.00089 -0.00030 -0.00298 -0.00444 1.95611 D34 -0.89262 0.00568 -0.00229 0.02486 0.01676 -0.87586 D35 1.18316 0.01791 0.00596 0.11727 0.13466 1.31782 D36 1.76586 0.00814 0.01539 0.09415 0.10177 1.86763 D37 -2.44155 0.02037 0.02365 0.18656 0.21967 -2.22188 D38 1.31039 0.00533 0.00846 0.03305 0.04667 1.35706 D39 -0.53273 -0.02297 -0.01950 -0.20695 -0.22355 -0.75629 D40 -0.81879 0.01156 0.01420 0.05522 0.07182 -0.74698 D41 -2.66191 -0.01674 -0.01377 -0.18478 -0.19841 -2.86032 D42 -2.78356 0.01105 0.01392 0.05047 0.06706 -2.71650 D43 1.65650 -0.01724 -0.01404 -0.18953 -0.20316 1.45334 Item Value Threshold Converged? Maximum Force 0.029572 0.000450 NO RMS Force 0.007934 0.000300 NO Maximum Displacement 0.290242 0.001800 NO RMS Displacement 0.071664 0.001200 NO Predicted change in Energy=-4.383899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.521964 0.576672 -0.109524 2 1 0 -5.319262 1.013327 0.890428 3 1 0 -6.613767 0.446406 -0.171609 4 6 0 -5.004411 1.515419 -1.177886 5 1 0 -5.207861 2.556818 -0.861622 6 1 0 -5.485611 1.395272 -2.151881 7 6 0 -4.776319 -0.717257 -0.144459 8 1 0 -5.165198 -1.371774 0.651289 9 1 0 -4.991489 -1.294433 -1.089651 10 6 0 -3.323507 -0.429506 0.053322 11 1 0 -2.621628 -1.245816 -0.112463 12 6 0 -3.529896 1.180975 -1.317918 13 1 0 -3.413265 0.386533 -2.079261 14 1 0 -2.944383 2.014155 -1.735089 15 6 0 -2.937336 0.708982 -0.020145 16 1 0 -3.206851 1.251334 0.868318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109802 0.000000 3 H 1.101298 1.767786 0.000000 4 C 1.513441 2.151546 2.178396 0.000000 5 H 2.141329 2.337618 2.628028 1.107216 0.000000 6 H 2.200602 3.070700 2.468716 1.093002 1.758153 7 C 1.493807 2.088229 2.175102 2.470798 3.379367 8 H 2.121924 2.402005 2.466028 3.421640 4.210054 9 H 2.177862 3.058415 2.550511 2.811267 3.864058 10 C 2.423247 2.601067 3.412276 2.850271 3.647745 11 H 3.425408 3.658790 4.336392 3.799632 4.659385 12 C 2.407018 2.847232 3.371035 1.518439 2.217367 13 H 2.891821 3.583957 3.726384 2.149094 3.068119 14 H 3.369384 3.679001 4.285638 2.191559 2.486113 15 C 2.589555 2.568139 3.688907 2.502699 3.045958 16 H 2.602133 2.125892 3.651909 2.736406 2.949750 6 7 8 9 10 6 H 0.000000 7 C 2.999270 0.000000 8 H 3.951831 1.101288 0.000000 9 H 2.933769 1.128192 1.751293 0.000000 10 C 3.587119 1.494182 2.153430 2.199238 0.000000 11 H 4.397382 2.218804 2.658747 2.563884 1.089257 12 C 2.136876 2.556142 3.615040 2.883748 2.125215 13 H 2.305959 2.611461 3.690097 2.509137 2.285145 14 H 2.648504 3.653315 4.700143 3.943855 3.051823 15 C 3.392491 2.330552 3.121496 3.062198 1.204442 16 H 3.786168 2.713724 3.280689 3.674167 1.871643 11 12 13 14 15 11 H 0.000000 12 C 2.857864 0.000000 13 H 2.675733 1.106519 0.000000 14 H 3.655749 1.100476 1.728427 0.000000 15 C 1.982279 1.502704 2.137859 2.155124 0.000000 16 H 2.745938 2.211094 3.078752 2.725530 1.075244 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 0.722897 1.058198 0.346852 2 1 0 0.491480 1.006846 1.431043 3 1 0 1.352535 1.951284 0.209695 4 6 0 1.440588 -0.207234 -0.070409 5 1 0 2.138414 -0.500266 0.737735 6 1 0 2.049027 -0.101180 -0.972189 7 6 0 -0.597456 1.162578 -0.343969 8 1 0 -1.100109 2.083800 -0.010015 9 1 0 -0.473263 1.317400 -1.454564 10 6 0 -1.404448 -0.048007 -0.003632 11 1 0 -2.327528 -0.209940 -0.558775 12 6 0 0.338558 -1.216021 -0.341583 13 1 0 0.035423 -1.139090 -1.402986 14 1 0 0.686504 -2.256556 -0.256328 15 6 0 -0.862205 -0.981259 0.530870 16 1 0 -0.680081 -0.761828 1.567610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2749321 4.7382794 3.0451230 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 150.8835905733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968178 0.011169 0.011572 0.249744 Ang= 28.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.175944781734 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 1.0083 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 -0.031878487 0.011532272 0.010070588 2 1 -0.006357626 0.006598727 0.004102612 3 1 -0.002083167 -0.001180054 -0.001265540 4 6 -0.005807974 0.014976304 -0.005300604 5 1 0.004011216 0.001337705 -0.002643665 6 1 -0.007233903 -0.001268864 -0.003539223 7 6 -0.017952200 -0.044782327 -0.029522014 8 1 0.005900811 -0.005708429 0.004833612 9 1 0.001087753 0.003852551 0.006073414 10 6 -0.048719447 -0.306934299 0.008286022 11 1 -0.000275387 -0.022004823 0.029786895 12 6 -0.001376624 0.039145767 -0.030287714 13 1 0.001877343 -0.000449554 -0.008078495 14 1 0.002721924 0.004343654 0.003616880 15 6 0.062073887 0.263930022 -0.000488781 16 1 0.044011882 0.036611348 0.014356014 ------------------------------------------------------------------- Cartesian Forces: Max 0.306934299 RMS 0.061687658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.320955814 RMS 0.037509617 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 2.88D-02 DEPred=-4.38D-02 R=-6.56D-01 Trust test=-6.56D-01 RLast= 7.98D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58556. Iteration 1 RMS(Cart)= 0.03370180 RMS(Int)= 0.01205178 Iteration 2 RMS(Cart)= 0.01407333 RMS(Int)= 0.00081410 Iteration 3 RMS(Cart)= 0.00004331 RMS(Int)= 0.00081342 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00081342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09722 0.00513 -0.00944 0.00000 -0.00944 2.08778 R2 2.08115 0.00228 0.01195 0.00000 0.01195 2.09310 R3 2.85999 0.04188 0.01906 0.00000 0.01935 2.87934 R4 2.82289 0.06645 0.04909 0.00000 0.04989 2.87278 R5 2.09233 -0.00023 0.00334 0.00000 0.00334 2.09567 R6 2.06547 0.00648 0.00966 0.00000 0.00966 2.07514 R7 2.86943 0.02058 0.01917 0.00000 0.01840 2.88784 R8 2.08113 0.00480 0.01379 0.00000 0.01379 2.09492 R9 2.13197 -0.00727 -0.01569 0.00000 -0.01569 2.11628 R10 2.82359 0.02867 -0.02132 0.00000 -0.02068 2.80291 R11 2.05840 0.01178 -0.02411 0.00000 -0.02411 2.03429 R12 2.27607 0.32096 0.31744 0.00000 0.31716 2.59323 R13 2.09102 0.00608 0.00173 0.00000 0.00173 2.09275 R14 2.07960 0.00337 0.01405 0.00000 0.01405 2.09365 R15 2.83970 0.04678 0.00412 0.00000 0.00342 2.84311 R16 2.03192 0.01930 -0.00620 0.00000 -0.00620 2.02571 A1 1.85293 0.00241 -0.00532 0.00000 -0.00520 1.84773 A2 1.90661 -0.01152 0.00497 0.00000 0.00510 1.91171 A3 1.84493 0.00362 0.01697 0.00000 0.01640 1.86133 A4 1.95260 -0.00573 -0.00149 0.00000 -0.00211 1.95050 A5 1.97260 -0.01657 -0.00817 0.00000 -0.00815 1.96444 A6 1.92844 0.02695 -0.00551 0.00000 -0.00454 1.92391 A7 1.89539 0.00662 -0.00558 0.00000 -0.00557 1.88982 A8 1.99360 -0.01946 -0.00891 0.00000 -0.00872 1.98488 A9 1.83440 0.02109 0.02420 0.00000 0.02397 1.85837 A10 1.85150 0.00292 0.00314 0.00000 0.00312 1.85462 A11 1.99538 -0.01574 -0.02143 0.00000 -0.02110 1.97427 A12 1.89772 0.00300 0.00707 0.00000 0.00686 1.90458 A13 1.89826 -0.00223 0.00585 0.00000 0.00568 1.90393 A14 1.94715 -0.00220 -0.01445 0.00000 -0.01456 1.93259 A15 1.89170 0.01548 0.00657 0.00000 0.00717 1.89888 A16 1.80695 0.00224 0.00197 0.00000 0.00201 1.80896 A17 1.94137 -0.00706 0.00825 0.00000 0.00778 1.94915 A18 1.97671 -0.00722 -0.00823 0.00000 -0.00804 1.96867 A19 2.05111 0.00616 -0.00547 0.00000 -0.00479 2.04631 A20 2.07797 -0.04406 -0.00027 0.00000 -0.00035 2.07761 A21 2.08576 0.03679 -0.01387 0.00000 -0.01353 2.07223 A22 1.90069 -0.01537 0.00889 0.00000 0.00847 1.90916 A23 1.96586 0.01541 -0.01478 0.00000 -0.01430 1.95156 A24 1.95245 0.00041 0.01802 0.00000 0.01776 1.97021 A25 1.79945 0.00004 0.00643 0.00000 0.00640 1.80585 A26 1.90408 0.01306 -0.01174 0.00000 -0.01152 1.89256 A27 1.93412 -0.01354 -0.00775 0.00000 -0.00775 1.92638 A28 1.79583 -0.00481 -0.06309 0.00000 -0.06268 1.73315 A29 1.92411 0.01575 -0.09746 0.00000 -0.09606 1.82805 A30 2.04467 -0.00388 -0.00392 0.00000 0.00141 2.04608 D1 -0.67436 0.00279 -0.01247 0.00000 -0.01233 -0.68668 D2 -2.73662 0.00664 -0.00722 0.00000 -0.00710 -2.74372 D3 1.46807 -0.00019 -0.02715 0.00000 -0.02667 1.44140 D4 1.37207 -0.00494 -0.01680 0.00000 -0.01679 1.35528 D5 -0.69020 -0.00109 -0.01155 0.00000 -0.01156 -0.70176 D6 -2.76869 -0.00792 -0.03148 0.00000 -0.03113 -2.79982 D7 -2.69689 -0.01019 -0.03282 0.00000 -0.03261 -2.72951 D8 1.52403 -0.00634 -0.02757 0.00000 -0.02738 1.49664 D9 -0.55447 -0.01318 -0.04750 0.00000 -0.04695 -0.60142 D10 1.06732 -0.00502 0.00795 0.00000 0.00795 1.07527 D11 3.04955 -0.00481 0.00579 0.00000 0.00572 3.05527 D12 -1.04561 -0.00438 -0.00979 0.00000 -0.00933 -1.05494 D13 -0.95210 -0.00156 0.00842 0.00000 0.00855 -0.94355 D14 1.03014 -0.00135 0.00626 0.00000 0.00632 1.03645 D15 -3.06502 -0.00092 -0.00931 0.00000 -0.00873 -3.07375 D16 3.12801 -0.00266 0.02080 0.00000 0.02112 -3.13405 D17 -1.17294 -0.00245 0.01864 0.00000 0.01889 -1.15405 D18 1.01509 -0.00202 0.00306 0.00000 0.00384 1.01893 D19 1.56205 -0.01211 -0.00493 0.00000 -0.00532 1.55673 D20 -2.73624 -0.01279 -0.00013 0.00000 -0.00045 -2.73669 D21 -0.54396 -0.01842 -0.00810 0.00000 -0.00812 -0.55207 D22 -2.64451 0.00130 -0.00823 0.00000 -0.00833 -2.65284 D23 -0.65962 0.00062 -0.00344 0.00000 -0.00347 -0.66308 D24 1.53267 -0.00501 -0.01140 0.00000 -0.01113 1.52154 D25 -0.57952 -0.00282 -0.01286 0.00000 -0.01290 -0.59242 D26 1.40537 -0.00349 -0.00806 0.00000 -0.00803 1.39734 D27 -2.68552 -0.00912 -0.01603 0.00000 -0.01570 -2.70123 D28 -2.96573 -0.00716 0.07311 0.00000 0.07269 -2.89304 D29 -0.21442 -0.00166 0.02198 0.00000 0.02187 -0.19255 D30 1.23139 -0.01000 0.05636 0.00000 0.05623 1.28762 D31 -2.30048 -0.00449 0.00523 0.00000 0.00541 -2.29508 D32 -0.79521 -0.00346 0.05373 0.00000 0.05370 -0.74151 D33 1.95611 0.00205 0.00260 0.00000 0.00287 1.95898 D34 -0.87586 0.01710 -0.00981 0.00000 -0.00842 -0.88428 D35 1.31782 0.01810 -0.07885 0.00000 -0.08146 1.23636 D36 1.86763 0.01533 -0.05959 0.00000 -0.05797 1.80965 D37 -2.22188 0.01632 -0.12863 0.00000 -0.13101 -2.35289 D38 1.35706 -0.01656 -0.02733 0.00000 -0.02851 1.32855 D39 -0.75629 -0.03067 0.13090 0.00000 0.13045 -0.62583 D40 -0.74698 -0.00632 -0.04205 0.00000 -0.04271 -0.78969 D41 -2.86032 -0.02044 0.11618 0.00000 0.11625 -2.74407 D42 -2.71650 -0.00641 -0.03927 0.00000 -0.03992 -2.75642 D43 1.45334 -0.02052 0.11896 0.00000 0.11904 1.57238 Item Value Threshold Converged? Maximum Force 0.320956 0.000450 NO RMS Force 0.037510 0.000300 NO Maximum Displacement 0.167389 0.001800 NO RMS Displacement 0.041955 0.001200 NO Predicted change in Energy=-2.851886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.524005 0.581620 -0.093050 2 1 0 -5.324574 1.029061 0.897214 3 1 0 -6.623065 0.458352 -0.153872 4 6 0 -4.998056 1.505341 -1.184713 5 1 0 -5.212741 2.552079 -0.887912 6 1 0 -5.481057 1.356931 -2.159670 7 6 0 -4.785485 -0.746703 -0.127448 8 1 0 -5.187721 -1.405822 0.667993 9 1 0 -5.014039 -1.302963 -1.072161 10 6 0 -3.335450 -0.492173 0.053131 11 1 0 -2.660812 -1.297813 -0.180668 12 6 0 -3.503809 1.213551 -1.316654 13 1 0 -3.351428 0.402616 -2.055283 14 1 0 -2.954398 2.069416 -1.756092 15 6 0 -2.871854 0.797561 -0.016216 16 1 0 -3.234254 1.266056 0.877249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104807 0.000000 3 H 1.107622 1.765381 0.000000 4 C 1.523683 2.160526 2.190769 0.000000 5 H 2.147416 2.349205 2.628977 1.108981 0.000000 6 H 2.207684 3.078397 2.476863 1.098115 1.765712 7 C 1.520211 2.119879 2.197625 2.496938 3.412157 8 H 2.154577 2.449475 2.492152 3.455917 4.252817 9 H 2.184120 3.068095 2.556257 2.810604 3.864554 10 C 2.442166 2.642582 3.428521 2.878642 3.698277 11 H 3.426050 3.697539 4.334083 3.785299 4.672708 12 C 2.444941 2.872357 3.413524 1.528177 2.212674 13 H 2.933000 3.605963 3.784452 2.164551 3.073667 14 H 3.403253 3.706765 4.315293 2.195723 2.467147 15 C 2.662037 2.627504 3.769030 2.527266 3.052530 16 H 2.579321 2.103807 3.633130 2.723957 2.946873 6 7 8 9 10 6 H 0.000000 7 C 3.006497 0.000000 8 H 3.964156 1.108584 0.000000 9 H 2.911326 1.119886 1.751823 0.000000 10 C 3.594343 1.483238 2.154929 2.177458 0.000000 11 H 4.349471 2.195629 2.667800 2.516439 1.076500 12 C 2.154239 2.626690 3.692628 2.945067 2.194118 13 H 2.336008 2.663456 3.749487 2.576782 2.290483 14 H 2.656034 3.733081 4.789698 4.010340 3.159150 15 C 3.422752 2.461525 3.268987 3.180594 1.372277 16 H 3.778791 2.732569 3.316437 3.683436 1.944423 11 12 13 14 15 11 H 0.000000 12 C 2.882370 0.000000 13 H 2.623469 1.107433 0.000000 14 H 3.729127 1.107909 1.739360 0.000000 15 C 2.112386 1.504511 2.131611 2.156757 0.000000 16 H 2.832216 2.211025 3.059249 2.767344 1.071962 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 0.533954 1.173536 0.369620 2 1 0 0.341874 1.063134 1.451985 3 1 0 1.006075 2.167806 0.245708 4 6 0 1.449547 0.050825 -0.102417 5 1 0 2.215207 -0.125834 0.680140 6 1 0 1.999583 0.286852 -1.023073 7 6 0 -0.815398 1.078245 -0.324072 8 1 0 -1.462705 1.907022 0.026758 9 1 0 -0.711040 1.271226 -1.422258 10 6 0 -1.412707 -0.246641 -0.027601 11 1 0 -2.249313 -0.556049 -0.630270 12 6 0 0.554624 -1.162696 -0.351027 13 1 0 0.190198 -1.142674 -1.396589 14 1 0 1.122972 -2.112007 -0.294003 15 6 0 -0.636335 -1.209289 0.567124 16 1 0 -0.494961 -0.863351 1.571834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9723487 4.6776929 2.9442905 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 149.3359503544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986483 0.004262 0.005219 0.163725 Ang= 18.86 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996090 -0.007479 -0.005590 -0.087854 Ang= -10.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.136041883358 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0064 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 -0.021281648 0.000475152 0.002959860 2 1 -0.003704672 0.005240660 0.004134711 3 1 0.002033181 -0.001141787 -0.001498036 4 6 -0.002933304 0.009252196 -0.000679452 5 1 0.003302985 0.000137668 -0.002814814 6 1 -0.004476614 -0.001364603 -0.000795239 7 6 -0.016073936 -0.017102719 -0.020839260 8 1 0.006318143 -0.002090944 0.002320342 9 1 0.000066032 0.001693415 0.002944803 10 6 0.023758872 -0.048140660 -0.008338427 11 1 0.004186660 -0.015111569 0.026154346 12 6 0.002778975 0.030135441 -0.017805625 13 1 0.000692440 0.001197992 -0.007717756 14 1 0.000456938 0.001289045 0.003798944 15 6 -0.035069338 0.004367560 0.004448413 16 1 0.039945285 0.031163155 0.013727190 ------------------------------------------------------------------- Cartesian Forces: Max 0.048140660 RMS 0.015087505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054163460 RMS 0.010508189 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 16 18 ITU= 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00351 0.00485 0.01013 0.01512 Eigenvalues --- 0.02012 0.03214 0.03860 0.04560 0.04781 Eigenvalues --- 0.05150 0.05534 0.05645 0.06032 0.07089 Eigenvalues --- 0.07321 0.08006 0.08437 0.08911 0.09218 Eigenvalues --- 0.09751 0.11235 0.11836 0.14791 0.18035 Eigenvalues --- 0.19856 0.25273 0.26079 0.27628 0.29661 Eigenvalues --- 0.30691 0.34961 0.35532 0.36958 0.37107 Eigenvalues --- 0.37229 0.37251 0.37299 0.37363 0.37463 Eigenvalues --- 0.37667 0.64744 RFO step: Lambda=-5.86229389D-02 EMin= 2.30089255D-03 Quartic linear search produced a step of -0.01027. Iteration 1 RMS(Cart)= 0.09165902 RMS(Int)= 0.02471387 Iteration 2 RMS(Cart)= 0.02094461 RMS(Int)= 0.00547600 Iteration 3 RMS(Cart)= 0.00103056 RMS(Int)= 0.00536646 Iteration 4 RMS(Cart)= 0.00000770 RMS(Int)= 0.00536645 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00536645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08778 0.00516 -0.00007 0.05306 0.05299 2.14077 R2 2.09310 -0.00181 0.00009 -0.06106 -0.06097 2.03213 R3 2.87934 0.01688 0.00014 -0.02091 -0.02160 2.85774 R4 2.87278 0.02724 0.00035 -0.09307 -0.09569 2.77709 R5 2.09567 -0.00126 0.00002 -0.02544 -0.02541 2.07026 R6 2.07514 0.00286 0.00007 -0.02465 -0.02458 2.05056 R7 2.88784 0.00923 0.00015 -0.03570 -0.03439 2.85345 R8 2.09492 0.00062 0.00010 -0.04506 -0.04496 2.04996 R9 2.11628 -0.00334 -0.00011 0.04132 0.04120 2.15748 R10 2.80291 0.02589 -0.00016 0.12042 0.12047 2.92338 R11 2.03429 0.00825 -0.00018 0.11903 0.11885 2.15314 R12 2.59323 0.05416 0.00231 0.08828 0.09334 2.68656 R13 2.09275 0.00437 0.00001 0.00562 0.00563 2.09838 R14 2.09365 -0.00028 0.00010 -0.05406 -0.05396 2.03969 R15 2.84311 0.02754 0.00004 0.00993 0.00972 2.85283 R16 2.02571 0.01156 -0.00005 0.06060 0.06055 2.08626 A1 1.84773 0.00082 -0.00004 0.01674 0.01484 1.86257 A2 1.91171 -0.00505 0.00003 -0.04555 -0.04252 1.86919 A3 1.86133 -0.00132 0.00013 -0.01890 -0.01618 1.84514 A4 1.95050 -0.00179 0.00000 -0.02056 -0.01976 1.93073 A5 1.96444 -0.00255 -0.00006 -0.01958 -0.01717 1.94727 A6 1.92391 0.00928 -0.00005 0.08270 0.07599 1.99990 A7 1.88982 0.00221 -0.00004 0.03571 0.03612 1.92595 A8 1.98488 -0.00309 -0.00007 -0.02319 -0.02366 1.96122 A9 1.85837 0.00178 0.00018 -0.01645 -0.01724 1.84113 A10 1.85462 0.00011 0.00002 -0.00083 -0.00058 1.85404 A11 1.97427 -0.00074 -0.00016 0.01561 0.01595 1.99022 A12 1.90458 -0.00038 0.00005 -0.01026 -0.01097 1.89361 A13 1.90393 -0.00118 0.00004 -0.02936 -0.02528 1.87866 A14 1.93259 0.00093 -0.00010 0.03776 0.03461 1.96720 A15 1.89888 0.00655 0.00004 0.06559 0.06454 1.96342 A16 1.80896 0.00126 0.00001 0.01041 0.00968 1.81864 A17 1.94915 -0.00571 0.00006 -0.07251 -0.07310 1.87605 A18 1.96867 -0.00227 -0.00006 -0.01662 -0.01857 1.95010 A19 2.04631 0.00193 -0.00005 0.00137 -0.00196 2.04435 A20 2.07761 -0.01812 0.00000 -0.15584 -0.14976 1.92785 A21 2.07223 0.01631 -0.00010 0.17081 0.16995 2.24217 A22 1.90916 -0.00856 0.00007 -0.08807 -0.08581 1.82335 A23 1.95156 0.00715 -0.00011 0.07164 0.07150 2.02306 A24 1.97021 0.00102 0.00013 -0.00103 -0.00204 1.96817 A25 1.80585 -0.00033 0.00005 -0.00862 -0.00684 1.79901 A26 1.89256 0.00414 -0.00009 0.06170 0.06170 1.95426 A27 1.92638 -0.00372 -0.00006 -0.03718 -0.03751 1.88887 A28 1.73315 0.01174 -0.00046 0.12426 0.11573 1.84888 A29 1.82805 0.01545 -0.00072 0.24393 0.23270 2.06076 A30 2.04608 -0.00035 -0.00008 0.00520 -0.03061 2.01547 D1 -0.68668 0.00311 -0.00009 0.02550 0.02450 -0.66218 D2 -2.74372 0.00337 -0.00005 0.01660 0.01582 -2.72790 D3 1.44140 0.00448 -0.00020 0.05445 0.05376 1.49516 D4 1.35528 -0.00012 -0.00012 0.00516 0.00593 1.36121 D5 -0.70176 0.00014 -0.00008 -0.00375 -0.00275 -0.70451 D6 -2.79982 0.00125 -0.00023 0.03410 0.03519 -2.76463 D7 -2.72951 0.00227 -0.00024 0.02709 0.02704 -2.70246 D8 1.49664 0.00253 -0.00020 0.01819 0.01836 1.51500 D9 -0.60142 0.00364 -0.00035 0.05604 0.05630 -0.54512 D10 1.07527 -0.00290 0.00006 -0.04758 -0.04651 1.02876 D11 3.05527 -0.00155 0.00004 -0.03119 -0.03091 3.02436 D12 -1.05494 0.00076 -0.00008 0.01869 0.02020 -1.03474 D13 -0.94355 -0.00174 0.00006 -0.04595 -0.04585 -0.98940 D14 1.03645 -0.00039 0.00004 -0.02956 -0.03026 1.00620 D15 -3.07375 0.00191 -0.00007 0.02032 0.02085 -3.05290 D16 -3.13405 -0.00466 0.00015 -0.06815 -0.06637 3.08276 D17 -1.15405 -0.00331 0.00013 -0.05176 -0.05077 -1.20482 D18 1.01893 -0.00100 0.00001 -0.00188 0.00034 1.01926 D19 1.55673 -0.00107 -0.00003 -0.00869 -0.00824 1.54850 D20 -2.73669 -0.00253 0.00000 -0.03119 -0.03182 -2.76852 D21 -0.55207 -0.00100 -0.00006 -0.02466 -0.02570 -0.57778 D22 -2.65284 0.00238 -0.00006 0.03344 0.03421 -2.61863 D23 -0.66308 0.00092 -0.00002 0.01094 0.01063 -0.65246 D24 1.52154 0.00245 -0.00009 0.01747 0.01674 1.53828 D25 -0.59242 0.00180 -0.00009 0.03523 0.03594 -0.55648 D26 1.39734 0.00034 -0.00006 0.01273 0.01235 1.40969 D27 -2.70123 0.00187 -0.00012 0.01926 0.01847 -2.68275 D28 -2.89304 -0.00795 0.00054 -0.14353 -0.14004 -3.03308 D29 -0.19255 -0.00339 0.00016 -0.06012 -0.05522 -0.24777 D30 1.28762 -0.00722 0.00041 -0.10472 -0.10255 1.18507 D31 -2.29508 -0.00266 0.00004 -0.02131 -0.01773 -2.31280 D32 -0.74151 -0.00354 0.00039 -0.05887 -0.05845 -0.79996 D33 1.95898 0.00101 0.00002 0.02455 0.02638 1.98536 D34 -0.88428 0.00960 -0.00009 0.08356 0.07186 -0.81242 D35 1.23636 0.01948 -0.00055 0.22625 0.24183 1.47820 D36 1.80965 0.01042 -0.00045 0.12377 0.11188 1.92153 D37 -2.35289 0.02030 -0.00091 0.26646 0.28185 -2.07104 D38 1.32855 -0.00016 -0.00019 0.01446 0.01292 1.34147 D39 -0.62583 -0.02568 0.00096 -0.35463 -0.34872 -0.97456 D40 -0.78969 0.00711 -0.00030 0.08341 0.08063 -0.70906 D41 -2.74407 -0.01841 0.00084 -0.28568 -0.28101 -3.02508 D42 -2.75642 0.00718 -0.00028 0.07939 0.07629 -2.68013 D43 1.57238 -0.01834 0.00086 -0.28970 -0.28535 1.28703 Item Value Threshold Converged? Maximum Force 0.054163 0.000450 NO RMS Force 0.010508 0.000300 NO Maximum Displacement 0.397314 0.001800 NO RMS Displacement 0.100737 0.001200 NO Predicted change in Energy=-5.070121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.518966 0.540410 -0.150656 2 1 0 -5.339187 0.989577 0.873683 3 1 0 -6.581049 0.401031 -0.245227 4 6 0 -5.020373 1.541330 -1.168730 5 1 0 -5.249929 2.561994 -0.843554 6 1 0 -5.495164 1.417378 -2.136547 7 6 0 -4.803219 -0.743078 -0.153782 8 1 0 -5.207868 -1.347066 0.651344 9 1 0 -5.005282 -1.358189 -1.094136 10 6 0 -3.287499 -0.576175 0.106804 11 1 0 -2.638543 -1.508062 0.013737 12 6 0 -3.544279 1.261469 -1.319954 13 1 0 -3.487861 0.495104 -2.121526 14 1 0 -2.948632 2.070925 -1.713649 15 6 0 -2.905479 0.785572 -0.037571 16 1 0 -3.029416 1.454887 0.831614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.132846 0.000000 3 H 1.075356 1.772164 0.000000 4 C 1.512253 2.139515 2.142160 0.000000 5 H 2.153901 2.330099 2.607612 1.095533 0.000000 6 H 2.171037 3.044475 2.406076 1.085108 1.744167 7 C 1.469573 2.084476 2.116134 2.509142 3.405706 8 H 2.074260 2.350869 2.396937 3.419160 4.185361 9 H 2.181446 3.081527 2.509690 2.900517 3.935795 10 C 2.508484 2.692416 3.453451 3.018885 3.821311 11 H 3.538375 3.777722 4.388057 4.046002 4.911176 12 C 2.405529 2.847396 3.334271 1.509981 2.197172 13 H 2.830507 3.555726 3.619000 2.085905 3.001688 14 H 3.375209 3.684881 4.259021 2.206699 2.508822 15 C 2.627395 2.606710 3.701460 2.514651 3.049874 16 H 2.828247 2.356550 3.858017 2.823608 2.993752 6 7 8 9 10 6 H 0.000000 7 C 3.012924 0.000000 8 H 3.936626 1.084791 0.000000 9 H 3.005059 1.141691 1.757232 0.000000 10 C 3.725676 1.546987 2.139770 2.237092 0.000000 11 H 4.619762 2.301974 2.652149 2.617498 1.139394 12 C 2.120632 2.638767 3.668515 3.008011 2.340622 13 H 2.209090 2.671194 3.747109 2.606299 2.480572 14 H 2.662854 3.713662 4.730751 4.046286 3.230482 15 C 3.392838 2.439610 3.213059 3.181386 1.421668 16 H 3.858924 2.991393 3.553744 3.940300 2.171905 11 12 13 14 15 11 H 0.000000 12 C 3.204589 0.000000 13 H 3.048502 1.110412 0.000000 14 H 3.986121 1.079356 1.714743 0.000000 15 C 2.309686 1.509653 2.183211 2.112636 0.000000 16 H 3.098512 2.220752 3.138852 2.619998 1.104004 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 0.448854 1.182538 0.354167 2 1 0 0.264918 1.036882 1.462451 3 1 0 0.840765 2.176661 0.233683 4 6 0 1.472684 0.151855 -0.065801 5 1 0 2.225831 0.021272 0.718999 6 1 0 2.013493 0.447094 -0.959008 7 6 0 -0.864176 1.037703 -0.289743 8 1 0 -1.522477 1.788915 0.133448 9 1 0 -0.838142 1.283937 -1.404260 10 6 0 -1.504727 -0.345023 -0.023415 11 1 0 -2.473306 -0.583718 -0.573960 12 6 0 0.683494 -1.097849 -0.374770 13 1 0 0.417347 -0.999613 -1.448330 14 1 0 1.236228 -2.024428 -0.344006 15 6 0 -0.538643 -1.247930 0.498677 16 1 0 -0.349576 -1.234766 1.586291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0426860 4.4811924 2.8547372 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 148.4548824588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999288 -0.017418 0.000568 -0.033452 Ang= -4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.106376415723 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0050 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 -0.019720470 0.031835092 0.022375421 2 1 -0.007194928 0.001261827 -0.003228709 3 1 -0.017501727 -0.001732976 -0.000816178 4 6 -0.003067525 0.011008834 -0.002202709 5 1 0.001038697 0.005688526 0.000975082 6 1 -0.008939078 -0.000206669 -0.009506374 7 6 0.039115482 -0.051537798 -0.028599000 8 1 0.000702340 -0.013037608 0.010964633 9 1 0.003677243 0.009347427 0.010722614 10 6 0.011627881 0.012794100 -0.019996721 11 1 -0.017459595 0.027753467 0.023326021 12 6 0.012492356 0.006771968 -0.006684970 13 1 0.008132303 -0.004020818 -0.001185037 14 1 0.003913280 0.014405290 -0.003019092 15 6 -0.043884027 -0.047818585 0.018102041 16 1 0.037067768 -0.002512076 -0.011227022 ------------------------------------------------------------------- Cartesian Forces: Max 0.051537798 RMS 0.018849345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055110665 RMS 0.010719195 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.97D-02 DEPred=-5.07D-02 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 8.62D-01 DXNew= 2.5227D+00 2.5859D+00 Trust test= 5.85D-01 RLast= 8.62D-01 DXMaxT set to 2.52D+00 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00362 0.00964 0.01341 0.01390 Eigenvalues --- 0.02485 0.03322 0.03905 0.04294 0.04850 Eigenvalues --- 0.05081 0.05460 0.05593 0.06557 0.07132 Eigenvalues --- 0.07181 0.08490 0.09164 0.09402 0.09587 Eigenvalues --- 0.10107 0.11011 0.12257 0.15845 0.18387 Eigenvalues --- 0.19853 0.24463 0.26969 0.27610 0.28975 Eigenvalues --- 0.30430 0.33514 0.36028 0.36899 0.37144 Eigenvalues --- 0.37229 0.37251 0.37314 0.37380 0.37455 Eigenvalues --- 0.38993 0.55050 RFO step: Lambda=-3.48606403D-02 EMin= 2.30248721D-03 Quartic linear search produced a step of 0.03852. Iteration 1 RMS(Cart)= 0.06127787 RMS(Int)= 0.00706007 Iteration 2 RMS(Cart)= 0.00556402 RMS(Int)= 0.00126542 Iteration 3 RMS(Cart)= 0.00008214 RMS(Int)= 0.00126212 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00126212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14077 -0.00356 0.00204 -0.00746 -0.00542 2.13535 R2 2.03213 0.01758 -0.00235 0.00770 0.00536 2.03748 R3 2.85774 0.02360 -0.00083 0.03058 0.02953 2.88728 R4 2.77709 0.05511 -0.00369 0.08409 0.07981 2.85690 R5 2.07026 0.00537 -0.00098 0.00028 -0.00070 2.06956 R6 2.05056 0.01241 -0.00095 0.01491 0.01396 2.06452 R7 2.85345 0.02388 -0.00132 0.02252 0.02182 2.87527 R8 2.04996 0.01513 -0.00173 0.02027 0.01854 2.06850 R9 2.15748 -0.01452 0.00159 -0.03182 -0.03023 2.12725 R10 2.92338 -0.00966 0.00464 -0.01128 -0.00723 2.91615 R11 2.15314 -0.03455 0.00458 -0.04749 -0.04291 2.11024 R12 2.68656 -0.03093 0.00360 -0.07924 -0.07547 2.61109 R13 2.09838 0.00404 0.00022 0.00805 0.00827 2.10664 R14 2.03969 0.01406 -0.00208 0.01134 0.00926 2.04895 R15 2.85283 0.01121 0.00037 0.00594 0.00693 2.85976 R16 2.08626 -0.01452 0.00233 -0.02080 -0.01847 2.06780 A1 1.86257 -0.00327 0.00057 -0.00722 -0.00685 1.85571 A2 1.86919 0.00039 -0.00164 0.00145 -0.00056 1.86862 A3 1.84514 0.00211 -0.00062 0.01507 0.01526 1.86041 A4 1.93073 0.00358 -0.00076 0.01045 0.01066 1.94139 A5 1.94727 0.00596 -0.00066 0.00343 0.00253 1.94980 A6 1.99990 -0.00884 0.00293 -0.02227 -0.02023 1.97967 A7 1.92595 -0.00030 0.00139 0.00624 0.00765 1.93360 A8 1.96122 0.00194 -0.00091 -0.01573 -0.01631 1.94491 A9 1.84113 -0.00311 -0.00066 0.01583 0.01445 1.85558 A10 1.85404 -0.00095 -0.00002 -0.00535 -0.00548 1.84856 A11 1.99022 0.00301 0.00061 -0.00126 -0.00114 1.98908 A12 1.89361 -0.00042 -0.00042 -0.00057 -0.00018 1.89343 A13 1.87866 0.00402 -0.00097 0.01859 0.01695 1.89561 A14 1.96720 0.00468 0.00133 0.01306 0.01435 1.98155 A15 1.96342 -0.00655 0.00249 -0.02665 -0.02440 1.93902 A16 1.81864 -0.00105 0.00037 0.00804 0.00829 1.82693 A17 1.87605 -0.00146 -0.00282 -0.03507 -0.03710 1.83894 A18 1.95010 0.00069 -0.00072 0.02206 0.02083 1.97093 A19 2.04435 -0.00628 -0.00008 0.01852 0.01854 2.06289 A20 1.92785 0.01538 -0.00577 0.07113 0.06482 1.99267 A21 2.24217 -0.00801 0.00655 -0.07862 -0.07242 2.16975 A22 1.82335 0.00254 -0.00331 -0.01045 -0.01260 1.81075 A23 2.02306 -0.00083 0.00275 0.01189 0.01447 2.03753 A24 1.96817 0.00092 -0.00008 0.02509 0.02367 1.99184 A25 1.79901 0.00040 -0.00026 0.00503 0.00453 1.80355 A26 1.95426 -0.00771 0.00238 -0.02247 -0.01985 1.93441 A27 1.88887 0.00386 -0.00145 -0.01265 -0.01384 1.87502 A28 1.84888 0.00716 0.00446 0.02552 0.02545 1.87433 A29 2.06076 0.00412 0.00896 0.08281 0.09021 2.15096 A30 2.01547 0.00204 -0.00118 0.00303 -0.00534 2.01013 D1 -0.66218 0.00280 0.00094 0.02128 0.02207 -0.64011 D2 -2.72790 0.00295 0.00061 0.03398 0.03435 -2.69355 D3 1.49516 0.00433 0.00207 0.03334 0.03455 1.52971 D4 1.36121 0.00101 0.00023 0.01899 0.01919 1.38040 D5 -0.70451 0.00116 -0.00011 0.03169 0.03147 -0.67305 D6 -2.76463 0.00253 0.00136 0.03105 0.03167 -2.73297 D7 -2.70246 0.00502 0.00104 0.01444 0.01518 -2.68728 D8 1.51500 0.00517 0.00071 0.02714 0.02746 1.54245 D9 -0.54512 0.00654 0.00217 0.02650 0.02766 -0.51747 D10 1.02876 -0.00228 -0.00179 -0.04752 -0.04945 0.97931 D11 3.02436 0.00140 -0.00119 -0.01955 -0.02063 3.00373 D12 -1.03474 0.00076 0.00078 -0.00077 -0.00076 -1.03551 D13 -0.98940 -0.00260 -0.00177 -0.04932 -0.05143 -1.04083 D14 1.00620 0.00108 -0.00117 -0.02134 -0.02261 0.98359 D15 -3.05290 0.00044 0.00080 -0.00257 -0.00274 -3.05565 D16 3.08276 -0.00533 -0.00256 -0.04814 -0.05149 3.03127 D17 -1.20482 -0.00165 -0.00196 -0.02017 -0.02266 -1.22749 D18 1.01926 -0.00229 0.00001 -0.00140 -0.00280 1.01646 D19 1.54850 -0.00062 -0.00032 -0.01200 -0.01187 1.53663 D20 -2.76852 0.00108 -0.00123 -0.00680 -0.00750 -2.77602 D21 -0.57778 0.00663 -0.00099 0.00815 0.00755 -0.57023 D22 -2.61863 -0.00134 0.00132 0.00595 0.00715 -2.61148 D23 -0.65246 0.00036 0.00041 0.01115 0.01151 -0.64095 D24 1.53828 0.00590 0.00065 0.02609 0.02657 1.56485 D25 -0.55648 -0.00096 0.00138 -0.00195 -0.00056 -0.55704 D26 1.40969 0.00074 0.00048 0.00325 0.00380 1.41349 D27 -2.68275 0.00628 0.00071 0.01819 0.01886 -2.66390 D28 -3.03308 -0.00593 -0.00540 -0.08696 -0.09205 -3.12513 D29 -0.24777 -0.00485 -0.00213 -0.07749 -0.07873 -0.32650 D30 1.18507 -0.00613 -0.00395 -0.07186 -0.07664 1.10842 D31 -2.31280 -0.00505 -0.00068 -0.06239 -0.06333 -2.37613 D32 -0.79996 -0.00440 -0.00225 -0.07280 -0.07554 -0.87550 D33 1.98536 -0.00332 0.00102 -0.06333 -0.06222 1.92313 D34 -0.81242 0.00246 0.00277 0.09730 0.10005 -0.71237 D35 1.47820 0.01571 0.00932 0.19624 0.21062 1.68881 D36 1.92153 0.00507 0.00431 0.13936 0.14067 2.06220 D37 -2.07104 0.01833 0.01086 0.23829 0.25124 -1.81980 D38 1.34147 -0.00018 0.00050 -0.07425 -0.07365 1.26782 D39 -0.97456 -0.01410 -0.01343 -0.21456 -0.22612 -1.20068 D40 -0.70906 0.00122 0.00311 -0.06246 -0.05960 -0.76866 D41 -3.02508 -0.01270 -0.01083 -0.20277 -0.21207 3.04603 D42 -2.68013 0.00258 0.00294 -0.04932 -0.04712 -2.72725 D43 1.28703 -0.01133 -0.01099 -0.18963 -0.19959 1.08744 Item Value Threshold Converged? Maximum Force 0.055111 0.000450 NO RMS Force 0.010719 0.000300 NO Maximum Displacement 0.431491 0.001800 NO RMS Displacement 0.064007 0.001200 NO Predicted change in Energy=-2.357588D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.569567 0.535847 -0.157760 2 1 0 -5.428396 0.975205 0.873688 3 1 0 -6.630293 0.387180 -0.281261 4 6 0 -5.034043 1.559069 -1.158085 5 1 0 -5.256049 2.579153 -0.827144 6 1 0 -5.511506 1.450376 -2.134691 7 6 0 -4.815264 -0.774211 -0.175944 8 1 0 -5.186110 -1.402182 0.640316 9 1 0 -4.992613 -1.382122 -1.106629 10 6 0 -3.317156 -0.556816 0.123661 11 1 0 -2.644386 -1.448093 0.123868 12 6 0 -3.548432 1.268947 -1.312445 13 1 0 -3.510069 0.509798 -2.127904 14 1 0 -2.930746 2.075164 -1.692045 15 6 0 -2.887037 0.743820 -0.056681 16 1 0 -2.801081 1.465973 0.760905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129979 0.000000 3 H 1.078190 1.767552 0.000000 4 C 1.527881 2.150468 2.165677 0.000000 5 H 2.172894 2.344180 2.644103 1.095162 0.000000 6 H 2.178988 3.046808 2.411902 1.092494 1.746160 7 C 1.511806 2.130286 2.157372 2.540996 3.444329 8 H 2.130709 2.401070 2.477254 3.467907 4.243743 9 H 2.216266 3.109430 2.548266 2.941933 3.979850 10 C 2.519220 2.714216 3.468713 3.011237 3.807576 11 H 3.545704 3.766340 4.406792 4.049307 4.893252 12 C 2.440435 2.898229 3.367302 1.521526 2.206380 13 H 2.850207 3.592512 3.627799 2.089023 3.003773 14 H 3.418611 3.745818 4.304213 2.230544 2.531618 15 C 2.692478 2.716180 3.766908 2.547029 3.094232 16 H 3.061633 2.675138 4.112514 2.945728 3.128568 6 7 8 9 10 6 H 0.000000 7 C 3.044705 0.000000 8 H 3.992947 1.094602 0.000000 9 H 3.057647 1.125692 1.757743 0.000000 10 C 3.734186 1.543162 2.115317 2.236492 0.000000 11 H 4.660749 2.292752 2.594068 2.651913 1.116688 12 C 2.136039 2.659134 3.691909 3.025919 2.334374 13 H 2.211443 2.676259 3.758699 2.611570 2.498885 14 H 2.691954 3.737500 4.755891 4.067779 3.220779 15 C 3.421283 2.456970 3.221314 3.171036 1.381731 16 H 3.966248 3.154845 3.732187 4.049956 2.182680 11 12 13 14 15 11 H 0.000000 12 C 3.203529 0.000000 13 H 3.106963 1.114788 0.000000 14 H 3.974025 1.084259 1.725097 0.000000 15 C 2.212682 1.513322 2.175523 2.109218 0.000000 16 H 2.986997 2.212721 3.124444 2.530788 1.094230 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 0.545241 1.181548 0.364670 2 1 0 0.360217 1.073858 1.474184 3 1 0 1.005085 2.146908 0.226407 4 6 0 1.492095 0.054031 -0.043484 5 1 0 2.228327 -0.139396 0.743870 6 1 0 2.067796 0.318637 -0.933482 7 6 0 -0.806497 1.104364 -0.307940 8 1 0 -1.454919 1.874528 0.121652 9 1 0 -0.775063 1.339332 -1.408388 10 6 0 -1.504745 -0.236739 0.000677 11 1 0 -2.507871 -0.425753 -0.452096 12 6 0 0.613413 -1.142919 -0.375552 13 1 0 0.374912 -1.004940 -1.455752 14 1 0 1.086177 -2.118246 -0.346422 15 6 0 -0.652931 -1.228177 0.448613 16 1 0 -0.504119 -1.457571 1.508128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9534731 4.4511553 2.7926474 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 147.8436460147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999423 -0.005247 0.001786 0.033500 Ang= -3.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.772482764799E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002058967 0.013224458 0.015124599 2 1 -0.004504482 -0.001654738 -0.004918046 3 1 -0.012677086 -0.002510875 -0.002249810 4 6 -0.000556548 0.001704770 0.001721845 5 1 0.001502191 0.004094662 0.001983757 6 1 -0.005939912 0.000163272 -0.006040669 7 6 0.026691774 -0.022629812 -0.013775315 8 1 -0.001712402 -0.007165613 0.005887118 9 1 0.002291423 0.008819115 0.006443760 10 6 0.009685027 -0.002277513 -0.018329469 11 1 -0.015142494 0.014976012 0.022246084 12 6 0.006847599 0.007026300 -0.007497250 13 1 0.007613904 -0.002268566 -0.000125104 14 1 0.000064241 0.013035540 -0.002669702 15 6 -0.044340683 -0.017334634 0.012954237 16 1 0.032236414 -0.007202378 -0.010756035 ------------------------------------------------------------------- Cartesian Forces: Max 0.044340683 RMS 0.012725582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021662696 RMS 0.006340478 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -2.91D-02 DEPred=-2.36D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 4.2426D+00 1.8447D+00 Trust test= 1.24D+00 RLast= 6.15D-01 DXMaxT set to 2.52D+00 ITU= 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00346 0.00851 0.00940 0.01313 Eigenvalues --- 0.02306 0.03201 0.03751 0.04189 0.04842 Eigenvalues --- 0.05066 0.05412 0.05536 0.06597 0.07198 Eigenvalues --- 0.07314 0.08412 0.09342 0.09410 0.09716 Eigenvalues --- 0.10555 0.12132 0.12214 0.16648 0.18244 Eigenvalues --- 0.19910 0.24609 0.25575 0.27525 0.28078 Eigenvalues --- 0.29715 0.34068 0.35929 0.36616 0.37107 Eigenvalues --- 0.37209 0.37231 0.37256 0.37413 0.37459 Eigenvalues --- 0.39051 0.45640 RFO step: Lambda=-3.07315159D-02 EMin= 2.14167349D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08779087 RMS(Int)= 0.10664714 Iteration 2 RMS(Cart)= 0.04487771 RMS(Int)= 0.05021061 Iteration 3 RMS(Cart)= 0.03249547 RMS(Int)= 0.01066390 Iteration 4 RMS(Cart)= 0.00345444 RMS(Int)= 0.00988599 Iteration 5 RMS(Cart)= 0.00005721 RMS(Int)= 0.00988590 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00988590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13535 -0.00570 -0.01084 -0.00711 -0.01795 2.11740 R2 2.03748 0.01308 0.01071 0.01745 0.02816 2.06565 R3 2.88728 0.01131 0.05906 -0.03588 0.02055 2.90783 R4 2.85690 0.02166 0.15962 -0.11778 0.03298 2.88988 R5 2.06956 0.00411 -0.00140 0.00672 0.00532 2.07488 R6 2.06452 0.00798 0.02792 -0.00250 0.02542 2.08994 R7 2.87527 0.00975 0.04363 -0.03228 0.01792 2.89319 R8 2.06850 0.00908 0.03708 -0.00928 0.02781 2.09631 R9 2.12725 -0.01045 -0.06047 0.00933 -0.05113 2.07612 R10 2.91615 -0.01183 -0.01445 -0.06346 -0.08142 2.83473 R11 2.11024 -0.02107 -0.08581 0.00898 -0.07684 2.03340 R12 2.61109 -0.00977 -0.15094 -0.00352 -0.15031 2.46078 R13 2.10664 0.00190 0.01654 -0.00303 0.01350 2.12015 R14 2.04895 0.01066 0.01853 0.00886 0.02739 2.07634 R15 2.85976 0.00833 0.01387 -0.01847 0.00028 2.86005 R16 2.06780 -0.01026 -0.03694 -0.01609 -0.05303 2.01476 A1 1.85571 -0.00079 -0.01371 0.01260 -0.00302 1.85269 A2 1.86862 0.00019 -0.00113 0.00357 0.00165 1.87027 A3 1.86041 -0.00142 0.03052 -0.03819 -0.00073 1.85967 A4 1.94139 -0.00006 0.02132 -0.02443 0.00502 1.94642 A5 1.94980 0.00197 0.00506 -0.01523 -0.00992 1.93988 A6 1.97967 -0.00010 -0.04045 0.05901 0.00656 1.98623 A7 1.93360 -0.00048 0.01530 -0.01030 0.00364 1.93724 A8 1.94491 0.00071 -0.03261 0.00369 -0.02693 1.91798 A9 1.85558 -0.00087 0.02890 0.00792 0.03536 1.89094 A10 1.84856 -0.00010 -0.01097 0.00269 -0.00869 1.83987 A11 1.98908 0.00146 -0.00228 -0.00042 -0.00673 1.98235 A12 1.89343 -0.00068 -0.00037 -0.00351 0.00087 1.89430 A13 1.89561 -0.00091 0.03390 -0.04780 -0.01454 1.88107 A14 1.98155 0.00213 0.02871 0.00052 0.02651 2.00807 A15 1.93902 -0.00217 -0.04879 -0.00426 -0.05256 1.88646 A16 1.82693 0.00031 0.01658 0.01105 0.02780 1.85473 A17 1.83894 0.00079 -0.07421 0.04129 -0.03049 1.80845 A18 1.97093 -0.00013 0.04165 0.00062 0.03903 2.00996 A19 2.06289 -0.00430 0.03709 -0.01783 0.01093 2.07382 A20 1.99267 0.00414 0.12963 -0.03462 0.09071 2.08338 A21 2.16975 0.00149 -0.14484 0.09364 -0.05803 2.11172 A22 1.81075 0.00372 -0.02520 0.03903 0.02182 1.83257 A23 2.03753 -0.00110 0.02894 -0.02943 -0.00529 2.03224 A24 1.99184 -0.00489 0.04733 -0.05912 -0.01938 1.97246 A25 1.80355 -0.00025 0.00906 0.00467 0.01293 1.81647 A26 1.93441 -0.00471 -0.03969 -0.02871 -0.06798 1.86643 A27 1.87502 0.00693 -0.02769 0.07467 0.05134 1.92636 A28 1.87433 0.00867 0.05091 0.08753 0.10417 1.97850 A29 2.15096 -0.00063 0.18041 -0.01255 0.14162 2.29258 A30 2.01013 0.00095 -0.01067 0.01326 -0.04784 1.96229 D1 -0.64011 0.00211 0.04415 0.01095 0.05384 -0.58626 D2 -2.69355 0.00209 0.06870 0.01187 0.07903 -2.61452 D3 1.52971 0.00304 0.06910 0.00934 0.07190 1.60162 D4 1.38040 0.00124 0.03838 0.01518 0.05385 1.43425 D5 -0.67305 0.00122 0.06293 0.01610 0.07904 -0.59401 D6 -2.73297 0.00217 0.06333 0.01357 0.07191 -2.66105 D7 -2.68728 0.00379 0.03036 0.02202 0.04991 -2.63738 D8 1.54245 0.00377 0.05491 0.02294 0.07509 1.61754 D9 -0.51747 0.00472 0.05531 0.02040 0.06797 -0.44950 D10 0.97931 -0.00107 -0.09890 0.01474 -0.08315 0.89616 D11 3.00373 -0.00003 -0.04125 -0.00229 -0.04225 2.96148 D12 -1.03551 -0.00028 -0.00153 -0.00468 -0.01254 -1.04805 D13 -1.04083 -0.00032 -0.10286 0.03000 -0.07399 -1.11483 D14 0.98359 0.00072 -0.04521 0.01297 -0.03310 0.95049 D15 -3.05565 0.00046 -0.00549 0.01058 -0.00339 -3.05903 D16 3.03127 -0.00181 -0.10298 0.02770 -0.07788 2.95340 D17 -1.22749 -0.00077 -0.04533 0.01067 -0.03699 -1.26447 D18 1.01646 -0.00103 -0.00560 0.00828 -0.00727 1.00919 D19 1.53663 -0.00141 -0.02374 -0.02368 -0.04337 1.49326 D20 -2.77602 0.00018 -0.01501 -0.00669 -0.01580 -2.79182 D21 -0.57023 0.00457 0.01511 0.01808 0.03541 -0.53482 D22 -2.61148 -0.00172 0.01429 -0.03130 -0.01739 -2.62887 D23 -0.64095 -0.00013 0.02302 -0.01431 0.01019 -0.63076 D24 1.56485 0.00426 0.05314 0.01045 0.06140 1.62624 D25 -0.55704 -0.00142 -0.00113 -0.03056 -0.03172 -0.58876 D26 1.41349 0.00018 0.00760 -0.01357 -0.00415 1.40935 D27 -2.66390 0.00457 0.03771 0.01119 0.04706 -2.61684 D28 -3.12513 -0.00747 -0.18410 -0.18190 -0.35825 2.79980 D29 -0.32650 -0.00333 -0.15746 -0.04512 -0.19411 -0.52060 D30 1.10842 -0.00575 -0.15329 -0.14683 -0.30142 0.80701 D31 -2.37613 -0.00160 -0.12666 -0.01006 -0.13727 -2.51340 D32 -0.87550 -0.00651 -0.15108 -0.18431 -0.33527 -1.21077 D33 1.92313 -0.00237 -0.12445 -0.04753 -0.17113 1.75201 D34 -0.71237 0.00149 0.20010 0.03484 0.23921 -0.47316 D35 1.68881 0.01374 0.42124 0.15734 0.61397 2.30278 D36 2.06220 0.00468 0.28133 0.15385 0.42343 2.48563 D37 -1.81980 0.01692 0.50247 0.27635 0.79819 -1.02161 D38 1.26782 -0.00209 -0.14730 -0.04713 -0.19268 1.07514 D39 -1.20068 -0.01209 -0.45224 -0.14249 -0.57117 -1.77185 D40 -0.76866 -0.00040 -0.11920 -0.03851 -0.16407 -0.93273 D41 3.04603 -0.01040 -0.42415 -0.13387 -0.54256 2.50347 D42 -2.72725 -0.00152 -0.09423 -0.07009 -0.17073 -2.89798 D43 1.08744 -0.01151 -0.39918 -0.16544 -0.54922 0.53822 Item Value Threshold Converged? Maximum Force 0.021663 0.000450 NO RMS Force 0.006340 0.000300 NO Maximum Displacement 0.848943 0.001800 NO RMS Displacement 0.153530 0.001200 NO Predicted change in Energy=-4.827318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.610935 0.493713 -0.185723 2 1 0 -5.539246 0.887154 0.860958 3 1 0 -6.673276 0.315428 -0.371458 4 6 0 -5.049413 1.580835 -1.118798 5 1 0 -5.270558 2.584204 -0.731628 6 1 0 -5.551428 1.528176 -2.102833 7 6 0 -4.818716 -0.814024 -0.214779 8 1 0 -5.179359 -1.447151 0.621684 9 1 0 -4.941147 -1.411941 -1.128289 10 6 0 -3.399316 -0.507099 0.161158 11 1 0 -2.768862 -1.308474 0.504907 12 6 0 -3.554682 1.317824 -1.320285 13 1 0 -3.500722 0.581462 -2.165031 14 1 0 -2.950881 2.167589 -1.667536 15 6 0 -2.902367 0.662764 -0.121964 16 1 0 -2.351839 1.356647 0.471464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120481 0.000000 3 H 1.093092 1.769673 0.000000 4 C 1.538756 2.154196 2.190138 0.000000 5 H 2.187241 2.342755 2.691595 1.097977 0.000000 6 H 2.179213 3.032345 2.393108 1.105947 1.753364 7 C 1.529258 2.137844 2.177062 2.570179 3.466878 8 H 2.145954 2.373974 2.514917 3.494978 4.253422 9 H 2.229027 3.098494 2.560638 2.994749 4.029271 10 C 2.452185 2.648200 3.417462 2.953062 3.722199 11 H 3.435437 3.552828 4.318510 4.023113 4.789619 12 C 2.488889 2.980233 3.410381 1.531010 2.212343 13 H 2.894540 3.661371 3.654145 2.119385 3.032810 14 H 3.474697 3.838284 4.355060 2.247050 2.535822 15 C 2.714588 2.823051 3.795082 2.538965 3.109976 16 H 3.434859 3.245257 4.524320 3.139443 3.387218 6 7 8 9 10 6 H 0.000000 7 C 3.096372 0.000000 8 H 4.051420 1.109317 0.000000 9 H 3.156971 1.098633 1.766463 0.000000 10 C 3.728215 1.500077 2.065027 2.204236 0.000000 11 H 4.752848 2.228078 2.417305 2.719717 1.076029 12 C 2.154907 2.713799 3.749121 3.067697 2.355665 13 H 2.259542 2.736416 3.833911 2.668954 2.570292 14 H 2.713149 3.806485 4.824209 4.130978 3.270959 15 C 3.419109 2.421139 3.192092 3.077940 1.302189 16 H 4.110207 3.356818 3.984811 4.114463 2.160335 11 12 13 14 15 11 H 0.000000 12 C 3.293370 0.000000 13 H 3.352021 1.121934 0.000000 14 H 4.103127 1.098754 1.750893 0.000000 15 C 2.072817 1.513471 2.130437 2.157694 0.000000 16 H 2.697758 2.158403 2.978582 2.364698 1.066167 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 0.346809 1.277950 0.344654 2 1 0 0.148651 1.215677 1.445714 3 1 0 0.664612 2.305652 0.150537 4 6 0 1.466524 0.271335 0.027267 5 1 0 2.174954 0.194608 0.862607 6 1 0 2.062974 0.630498 -0.832016 7 6 0 -0.977616 0.968641 -0.354529 8 1 0 -1.755416 1.624213 0.088003 9 1 0 -0.989561 1.163503 -1.435677 10 6 0 -1.406592 -0.410778 0.049711 11 1 0 -2.439074 -0.688987 -0.070374 12 6 0 0.820699 -1.063787 -0.352670 13 1 0 0.602167 -0.978812 -1.449830 14 1 0 1.458394 -1.955215 -0.275463 15 6 0 -0.502203 -1.300454 0.343400 16 1 0 -0.413423 -1.968576 1.169500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9080581 4.5436563 2.7472253 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 147.8883386001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997211 -0.002327 0.009109 -0.074034 Ang= -8.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.327066497692E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0015 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 -0.005088841 0.008754687 0.006184166 2 1 -0.003312746 -0.000512893 -0.002514162 3 1 -0.004073280 -0.000681691 -0.002685150 4 6 -0.001709524 -0.004636930 -0.003282284 5 1 0.002403691 0.001326887 0.002408571 6 1 -0.001443666 0.000977699 -0.000723923 7 6 0.001449838 -0.010712842 0.007258821 8 1 -0.006121419 -0.005875121 -0.000733750 9 1 0.000672687 0.003822958 -0.002916907 10 6 0.001402370 -0.055804657 0.003391877 11 1 -0.004460913 -0.005218330 0.018997902 12 6 0.001689826 0.003826090 -0.010914688 13 1 0.004169673 0.002505252 -0.000346239 14 1 -0.005380769 0.005502007 0.001928221 15 6 -0.004088857 0.064370484 -0.016621634 16 1 0.023891930 -0.007643601 0.000569180 ------------------------------------------------------------------- Cartesian Forces: Max 0.064370484 RMS 0.013938505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065869542 RMS 0.008413945 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.45D-02 DEPred=-4.83D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.69D+00 DXNew= 4.2426D+00 5.0795D+00 Trust test= 9.23D-01 RLast= 1.69D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00369 0.00593 0.00822 0.01336 Eigenvalues --- 0.01982 0.02949 0.03555 0.04109 0.04854 Eigenvalues --- 0.05129 0.05376 0.05613 0.07011 0.07617 Eigenvalues --- 0.07691 0.08480 0.09116 0.09497 0.09691 Eigenvalues --- 0.10984 0.12193 0.12981 0.16925 0.17972 Eigenvalues --- 0.20299 0.21747 0.26636 0.27448 0.28448 Eigenvalues --- 0.29981 0.34205 0.36151 0.36814 0.37108 Eigenvalues --- 0.37189 0.37234 0.37273 0.37458 0.37535 Eigenvalues --- 0.39175 0.59136 RFO step: Lambda=-2.99845856D-02 EMin= 2.14767896D-03 Quartic linear search produced a step of 0.35973. Iteration 1 RMS(Cart)= 0.08634599 RMS(Int)= 0.03018975 Iteration 2 RMS(Cart)= 0.02124301 RMS(Int)= 0.00329623 Iteration 3 RMS(Cart)= 0.00087284 RMS(Int)= 0.00314031 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00314031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11740 -0.00274 -0.00646 -0.00296 -0.00942 2.10799 R2 2.06565 0.00453 0.01013 0.01689 0.02702 2.09266 R3 2.90783 0.00749 0.00739 0.03925 0.04646 2.95429 R4 2.88988 0.01506 0.01186 0.10808 0.11759 3.00747 R5 2.07488 0.00158 0.00191 0.00202 0.00393 2.07881 R6 2.08994 0.00125 0.00914 0.01492 0.02406 2.11400 R7 2.89319 0.00376 0.00645 0.03260 0.04070 2.93389 R8 2.09631 0.00479 0.01000 0.02142 0.03142 2.12773 R9 2.07612 0.00027 -0.01839 -0.01689 -0.03529 2.04083 R10 2.83473 0.01164 -0.02929 0.03382 0.00419 2.83893 R11 2.03340 0.00734 -0.02764 -0.00167 -0.02931 2.00409 R12 2.46078 0.06587 -0.05407 0.17800 0.12483 2.58561 R13 2.12015 -0.00118 0.00486 0.00499 0.00985 2.13000 R14 2.07634 0.00069 0.00985 0.00714 0.01700 2.09334 R15 2.86005 0.00926 0.00010 0.02748 0.02807 2.88812 R16 2.01476 0.00768 -0.01908 0.01088 -0.00819 2.00657 A1 1.85269 0.00026 -0.00109 -0.00715 -0.00906 1.84363 A2 1.87027 -0.00026 0.00059 -0.00443 -0.00313 1.86714 A3 1.85967 -0.00081 -0.00026 0.01178 0.01363 1.87330 A4 1.94642 -0.00307 0.00181 -0.01129 -0.00712 1.93930 A5 1.93988 -0.00087 -0.00357 -0.00485 -0.00725 1.93264 A6 1.98623 0.00459 0.00236 0.01551 0.01241 1.99864 A7 1.93724 -0.00241 0.00131 -0.02145 -0.01944 1.91779 A8 1.91798 -0.00329 -0.00969 -0.00559 -0.01517 1.90281 A9 1.89094 0.00973 0.01272 0.05105 0.06210 1.95305 A10 1.83987 0.00204 -0.00313 0.00922 0.00545 1.84532 A11 1.98235 -0.00406 -0.00242 -0.03517 -0.03759 1.94476 A12 1.89430 -0.00251 0.00031 0.00079 0.00213 1.89643 A13 1.88107 -0.00139 -0.00523 0.00821 0.00430 1.88537 A14 2.00807 -0.00258 0.00954 -0.03380 -0.02679 1.98128 A15 1.88646 0.00326 -0.01891 0.01154 -0.00864 1.87782 A16 1.85473 -0.00006 0.01000 0.00683 0.01722 1.87195 A17 1.80845 0.00420 -0.01097 0.06403 0.05326 1.86172 A18 2.00996 -0.00279 0.01404 -0.04297 -0.02990 1.98006 A19 2.07382 -0.00075 0.00393 0.01124 0.01183 2.08565 A20 2.08338 -0.01120 0.03263 -0.01132 0.01736 2.10074 A21 2.11172 0.01253 -0.02087 0.00603 -0.01779 2.09393 A22 1.83257 -0.00023 0.00785 -0.00163 0.00809 1.84066 A23 2.03224 -0.00129 -0.00190 -0.02226 -0.02459 2.00765 A24 1.97246 -0.00252 -0.00697 0.00105 -0.01011 1.96234 A25 1.81647 0.00020 0.00465 0.02160 0.02635 1.84283 A26 1.86643 0.00114 -0.02445 -0.01729 -0.04104 1.82540 A27 1.92636 0.00296 0.01847 0.01871 0.03945 1.96581 A28 1.97850 0.00235 0.03747 0.04562 0.06960 2.04810 A29 2.29258 -0.00882 0.05094 -0.09480 -0.05632 2.23626 A30 1.96229 0.00728 -0.01721 0.05424 0.02222 1.98451 D1 -0.58626 0.00163 0.01937 0.06102 0.08011 -0.50615 D2 -2.61452 0.00256 0.02843 0.06582 0.09352 -2.52100 D3 1.60162 0.00172 0.02587 0.03790 0.06233 1.66395 D4 1.43425 0.00016 0.01937 0.04383 0.06376 1.49801 D5 -0.59401 0.00108 0.02843 0.04862 0.07717 -0.51684 D6 -2.66105 0.00025 0.02587 0.02070 0.04597 -2.61508 D7 -2.63738 0.00015 0.01795 0.04040 0.05797 -2.57941 D8 1.61754 0.00107 0.02701 0.04520 0.07138 1.68892 D9 -0.44950 0.00024 0.02445 0.01728 0.04018 -0.40932 D10 0.89616 0.00209 -0.02991 0.01881 -0.01049 0.88567 D11 2.96148 -0.00055 -0.01520 0.01239 -0.00231 2.95917 D12 -1.04805 -0.00363 -0.00451 -0.06439 -0.07008 -1.11812 D13 -1.11483 0.00268 -0.02662 0.02309 -0.00369 -1.11852 D14 0.95049 0.00004 -0.01191 0.01667 0.00449 0.95498 D15 -3.05903 -0.00305 -0.00122 -0.06011 -0.06328 -3.12231 D16 2.95340 0.00385 -0.02802 0.02992 0.00206 2.95546 D17 -1.26447 0.00121 -0.01330 0.02350 0.01024 -1.25423 D18 1.00919 -0.00187 -0.00262 -0.05328 -0.05752 0.95166 D19 1.49326 -0.00090 -0.01560 0.02225 0.00768 1.50094 D20 -2.79182 -0.00148 -0.00568 0.03618 0.03244 -2.75938 D21 -0.53482 -0.00085 0.01274 0.04344 0.05681 -0.47801 D22 -2.62887 0.00045 -0.00625 0.00839 0.00159 -2.62728 D23 -0.63076 -0.00013 0.00367 0.02232 0.02635 -0.60441 D24 1.62624 0.00050 0.02209 0.02957 0.05071 1.67696 D25 -0.58876 -0.00108 -0.01141 -0.00062 -0.01225 -0.60102 D26 1.40935 -0.00166 -0.00149 0.01331 0.01251 1.42185 D27 -2.61684 -0.00103 0.01693 0.02057 0.03687 -2.57997 D28 2.79980 -0.00284 -0.12887 -0.03089 -0.15648 2.64332 D29 -0.52060 0.00205 -0.06982 0.00668 -0.05898 -0.57958 D30 0.80701 -0.00458 -0.10843 -0.07481 -0.18314 0.62386 D31 -2.51340 0.00032 -0.04938 -0.03724 -0.08564 -2.59904 D32 -1.21077 -0.00581 -0.12061 -0.10264 -0.22248 -1.43325 D33 1.75201 -0.00091 -0.06156 -0.06507 -0.12498 1.62703 D34 -0.47316 0.00265 0.08605 0.05271 0.14379 -0.32936 D35 2.30278 0.00745 0.22086 0.08751 0.31579 2.61857 D36 2.48563 0.00620 0.15232 0.09160 0.24490 2.73053 D37 -1.02161 0.01099 0.28713 0.12641 0.41689 -0.60472 D38 1.07514 -0.00603 -0.06931 -0.09280 -0.16015 0.91500 D39 -1.77185 -0.00656 -0.20546 -0.08827 -0.28865 -2.06050 D40 -0.93273 -0.00510 -0.05902 -0.08082 -0.14058 -1.07331 D41 2.50347 -0.00563 -0.19517 -0.07629 -0.26909 2.23438 D42 -2.89798 -0.00737 -0.06142 -0.10604 -0.16782 -3.06580 D43 0.53822 -0.00790 -0.19757 -0.10151 -0.29633 0.24189 Item Value Threshold Converged? Maximum Force 0.065870 0.000450 NO RMS Force 0.008414 0.000300 NO Maximum Displacement 0.456763 0.001800 NO RMS Displacement 0.100391 0.001200 NO Predicted change in Energy=-2.447380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.655900 0.478372 -0.193594 2 1 0 -5.660162 0.882102 0.846271 3 1 0 -6.717331 0.284510 -0.442783 4 6 0 -5.055799 1.591317 -1.112977 5 1 0 -5.269384 2.583171 -0.687849 6 1 0 -5.576842 1.566943 -2.102606 7 6 0 -4.825330 -0.879015 -0.171793 8 1 0 -5.230727 -1.522197 0.658704 9 1 0 -4.905691 -1.448152 -1.086090 10 6 0 -3.409569 -0.539121 0.198322 11 1 0 -2.814474 -1.258130 0.701901 12 6 0 -3.534286 1.390522 -1.347666 13 1 0 -3.455821 0.684150 -2.222503 14 1 0 -2.982494 2.302015 -1.650667 15 6 0 -2.858807 0.650479 -0.193609 16 1 0 -2.110131 1.220141 0.298788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115498 0.000000 3 H 1.107390 1.770984 0.000000 4 C 1.563341 2.169538 2.217565 0.000000 5 H 2.196329 2.323761 2.727719 1.100057 0.000000 6 H 2.198992 3.028502 2.387543 1.118680 1.768838 7 C 1.591484 2.198849 2.237609 2.653580 3.528489 8 H 2.215729 2.449541 2.586011 3.586561 4.320734 9 H 2.251857 3.119829 2.588050 3.043293 4.067239 10 C 2.496977 2.739505 3.468526 2.994720 3.740711 11 H 3.448340 3.563619 4.349981 4.054216 4.765877 12 C 2.581694 3.096966 3.489104 1.552546 2.206430 13 H 2.999860 3.783607 3.736919 2.148006 3.041456 14 H 3.549061 3.926928 4.413425 2.256722 2.497185 15 C 2.802383 2.997097 3.883842 2.560700 3.128970 16 H 3.655836 3.607871 4.759372 3.287524 3.579411 6 7 8 9 10 6 H 0.000000 7 C 3.205545 0.000000 8 H 4.157813 1.125946 0.000000 9 H 3.251853 1.079960 1.776355 0.000000 10 C 3.798269 1.502295 2.120143 2.171274 0.000000 11 H 4.845304 2.224997 2.431024 2.757936 1.060520 12 C 2.184741 2.863611 3.922672 3.163423 2.475713 13 H 2.300528 2.919666 4.039753 2.817848 2.712733 14 H 2.734085 3.962583 5.001234 4.252198 3.416608 15 C 3.445560 2.491393 3.327606 3.064394 1.368246 16 H 4.231436 3.464132 4.169901 4.105220 2.189438 11 12 13 14 15 11 H 0.000000 12 C 3.425523 0.000000 13 H 3.568741 1.127146 0.000000 14 H 4.270531 1.107747 1.780035 0.000000 15 C 2.108718 1.528327 2.115176 2.205876 0.000000 16 H 2.607763 2.183588 2.907761 2.394126 1.061831 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 -0.038662 1.372735 0.321379 2 1 0 -0.201170 1.343472 1.424589 3 1 0 -0.008495 2.446584 0.052581 4 6 0 1.337114 0.683955 0.044148 5 1 0 2.002563 0.815444 0.910181 6 1 0 1.841046 1.205685 -0.807495 7 6 0 -1.285258 0.656055 -0.360670 8 1 0 -2.223722 1.112371 0.062193 9 1 0 -1.322082 0.783142 -1.432494 10 6 0 -1.273606 -0.782942 0.070657 11 1 0 -2.187607 -1.317408 0.131080 12 6 0 1.170754 -0.815911 -0.320717 13 1 0 0.984207 -0.835901 -1.432139 14 1 0 2.071301 -1.440328 -0.158791 15 6 0 -0.088001 -1.429058 0.291956 16 1 0 0.109912 -2.222072 0.969779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6699350 4.3703794 2.5753319 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 145.8606182506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989335 0.003678 0.003163 -0.145580 Ang= 16.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.156696763006E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0007 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 0.012691116 -0.006979764 -0.002367870 2 1 0.000120085 -0.003534272 -0.003547552 3 1 0.006183166 -0.000804718 -0.002059285 4 6 0.001443882 -0.015193037 -0.000953401 5 1 0.001552911 -0.000484210 0.001713055 6 1 0.003386517 0.000277481 0.005773708 7 6 -0.007329471 0.024965013 0.018654094 8 1 -0.000721025 0.003692622 -0.008289366 9 1 -0.001624371 -0.000703041 -0.009147179 10 6 0.016965338 0.034149377 -0.020999791 11 1 0.000099138 -0.006782952 0.014663505 12 6 -0.005202784 -0.015346728 0.004175639 13 1 0.002279085 0.006147466 0.001650303 14 1 -0.007023159 -0.001955043 0.005528959 15 6 -0.038451658 -0.010308382 -0.005518225 16 1 0.015631228 -0.007139813 0.000723407 ------------------------------------------------------------------- Cartesian Forces: Max 0.038451658 RMS 0.011400901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032834866 RMS 0.006431813 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.70D-02 DEPred=-2.45D-02 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-01 DXNew= 5.0454D+00 2.8970D+00 Trust test= 6.96D-01 RLast= 9.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00356 0.00581 0.00766 0.01149 Eigenvalues --- 0.01899 0.02836 0.03515 0.04256 0.04810 Eigenvalues --- 0.05046 0.05405 0.05751 0.07179 0.07936 Eigenvalues --- 0.08188 0.08599 0.09198 0.09315 0.09597 Eigenvalues --- 0.11356 0.12242 0.12930 0.17067 0.18680 Eigenvalues --- 0.20190 0.24972 0.27090 0.27544 0.29871 Eigenvalues --- 0.33223 0.34167 0.36394 0.36917 0.37167 Eigenvalues --- 0.37216 0.37242 0.37426 0.37457 0.37667 Eigenvalues --- 0.42667 0.65663 RFO step: Lambda=-1.68096651D-02 EMin= 2.05679300D-03 Quartic linear search produced a step of 0.05288. Iteration 1 RMS(Cart)= 0.06025028 RMS(Int)= 0.00580844 Iteration 2 RMS(Cart)= 0.00465972 RMS(Int)= 0.00064098 Iteration 3 RMS(Cart)= 0.00003682 RMS(Int)= 0.00063993 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00063993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10799 -0.00459 -0.00050 0.00137 0.00087 2.10886 R2 2.09266 -0.00532 0.00143 -0.00725 -0.00582 2.08684 R3 2.95429 -0.01975 0.00246 -0.04719 -0.04439 2.90990 R4 3.00747 -0.02909 0.00622 -0.06869 -0.06186 2.94561 R5 2.07881 -0.00008 0.00021 0.00202 0.00223 2.08104 R6 2.11400 -0.00669 0.00127 -0.01746 -0.01619 2.09781 R7 2.93389 -0.01445 0.00215 -0.02173 -0.01970 2.91418 R8 2.12773 -0.00796 0.00166 -0.02054 -0.01888 2.10885 R9 2.04083 0.00824 -0.00187 0.03221 0.03034 2.07117 R10 2.83893 -0.00176 0.00022 0.01516 0.01508 2.85401 R11 2.00409 0.01162 -0.00155 0.04199 0.04044 2.04454 R12 2.58561 -0.03283 0.00660 -0.06773 -0.06165 2.52396 R13 2.13000 -0.00497 0.00052 -0.01044 -0.00992 2.12008 R14 2.09334 -0.00662 0.00090 -0.01913 -0.01823 2.07511 R15 2.88812 -0.01393 0.00148 -0.04018 -0.03879 2.84933 R16 2.00657 0.00753 -0.00043 0.01982 0.01939 2.02596 A1 1.84363 0.00065 -0.00048 0.01083 0.01032 1.85396 A2 1.86714 0.00281 -0.00017 0.01335 0.01336 1.88050 A3 1.87330 -0.00148 0.00072 -0.00903 -0.00809 1.86522 A4 1.93930 -0.00033 -0.00038 -0.01501 -0.01518 1.92412 A5 1.93264 0.00080 -0.00038 0.00191 0.00160 1.93423 A6 1.99864 -0.00218 0.00066 -0.00031 -0.00028 1.99836 A7 1.91779 -0.00050 -0.00103 -0.01029 -0.01062 1.90717 A8 1.90281 0.00114 -0.00080 0.00759 0.00675 1.90956 A9 1.95305 -0.00085 0.00328 0.00909 0.01133 1.96438 A10 1.84532 0.00050 0.00029 0.00274 0.00287 1.84819 A11 1.94476 0.00065 -0.00199 0.00573 0.00402 1.94878 A12 1.89643 -0.00085 0.00011 -0.01520 -0.01474 1.88169 A13 1.88537 -0.00374 0.00023 -0.01285 -0.01252 1.87285 A14 1.98128 -0.00244 -0.00142 -0.00846 -0.00977 1.97151 A15 1.87782 0.00434 -0.00046 0.00226 0.00060 1.87842 A16 1.87195 0.00098 0.00091 -0.00504 -0.00436 1.86759 A17 1.86172 0.00235 0.00282 0.03683 0.04000 1.90171 A18 1.98006 -0.00145 -0.00158 -0.01010 -0.01140 1.96866 A19 2.08565 -0.00283 0.00063 -0.02720 -0.02622 2.05943 A20 2.10074 -0.00315 0.00092 -0.00602 -0.00729 2.09345 A21 2.09393 0.00609 -0.00094 0.03664 0.03606 2.13000 A22 1.84066 0.00037 0.00043 0.01751 0.01726 1.85792 A23 2.00765 -0.00341 -0.00130 -0.03376 -0.03409 1.97356 A24 1.96234 0.00197 -0.00053 0.01022 0.00854 1.97089 A25 1.84283 0.00044 0.00139 -0.00112 0.00036 1.84318 A26 1.82540 0.00103 -0.00217 0.01591 0.01402 1.83942 A27 1.96581 -0.00002 0.00209 -0.00256 -0.00069 1.96512 A28 2.04810 0.00045 0.00368 0.02120 0.02288 2.07098 A29 2.23626 -0.00738 -0.00298 -0.04399 -0.04757 2.18870 A30 1.98451 0.00746 0.00118 0.03206 0.03320 2.01771 D1 -0.50615 0.00023 0.00424 0.03042 0.03464 -0.47151 D2 -2.52100 -0.00073 0.00495 0.02854 0.03333 -2.48767 D3 1.66395 0.00011 0.00330 0.03674 0.04005 1.70400 D4 1.49801 0.00243 0.00337 0.04313 0.04652 1.54453 D5 -0.51684 0.00146 0.00408 0.04126 0.04521 -0.47164 D6 -2.61508 0.00230 0.00243 0.04945 0.05193 -2.56315 D7 -2.57941 0.00146 0.00306 0.03272 0.03573 -2.54368 D8 1.68892 0.00049 0.00377 0.03085 0.03442 1.72333 D9 -0.40932 0.00133 0.00212 0.03904 0.04114 -0.36818 D10 0.88567 0.00177 -0.00055 0.02147 0.02079 0.90647 D11 2.95917 -0.00103 -0.00012 0.00133 0.00136 2.96052 D12 -1.11812 -0.00129 -0.00371 -0.01613 -0.01979 -1.13791 D13 -1.11852 0.00141 -0.00020 0.01267 0.01226 -1.10626 D14 0.95498 -0.00138 0.00024 -0.00747 -0.00718 0.94780 D15 -3.12231 -0.00165 -0.00335 -0.02493 -0.02833 3.13255 D16 2.95546 0.00295 0.00011 0.03180 0.03179 2.98724 D17 -1.25423 0.00016 0.00054 0.01165 0.01235 -1.24188 D18 0.95166 -0.00011 -0.00304 -0.00581 -0.00880 0.94287 D19 1.50094 0.00173 0.00041 0.02298 0.02290 1.52383 D20 -2.75938 0.00070 0.00172 0.01501 0.01611 -2.74326 D21 -0.47801 -0.00064 0.00300 -0.01074 -0.00828 -0.48629 D22 -2.62728 0.00094 0.00008 0.02048 0.02039 -2.60688 D23 -0.60441 -0.00009 0.00139 0.01251 0.01361 -0.59080 D24 1.67696 -0.00143 0.00268 -0.01323 -0.01078 1.66618 D25 -0.60102 0.00141 -0.00065 0.01791 0.01727 -0.58375 D26 1.42185 0.00037 0.00066 0.00995 0.01049 1.43234 D27 -2.57997 -0.00097 0.00195 -0.01580 -0.01390 -2.59387 D28 2.64332 -0.00338 -0.00827 -0.13220 -0.14020 2.50312 D29 -0.57958 -0.00152 -0.00312 -0.08209 -0.08519 -0.66478 D30 0.62386 -0.00233 -0.00968 -0.13672 -0.14624 0.47762 D31 -2.59904 -0.00047 -0.00453 -0.08661 -0.09123 -2.69027 D32 -1.43325 -0.00424 -0.01176 -0.14869 -0.16036 -1.59362 D33 1.62703 -0.00237 -0.00661 -0.09858 -0.10535 1.52167 D34 -0.32936 0.00023 0.00760 0.11369 0.12132 -0.20805 D35 2.61857 0.00471 0.01670 0.18008 0.19405 2.81262 D36 2.73053 0.00169 0.01295 0.16104 0.17562 2.90615 D37 -0.60472 0.00617 0.02204 0.22744 0.24835 -0.35637 D38 0.91500 -0.00017 -0.00847 -0.07172 -0.08047 0.83453 D39 -2.06050 -0.00248 -0.01526 -0.12033 -0.13731 -2.19781 D40 -1.07331 -0.00211 -0.00743 -0.10617 -0.11336 -1.18667 D41 2.23438 -0.00442 -0.01423 -0.15478 -0.17021 2.06417 D42 -3.06580 -0.00322 -0.00887 -0.11277 -0.12157 3.09582 D43 0.24189 -0.00553 -0.01567 -0.16138 -0.17841 0.06348 Item Value Threshold Converged? Maximum Force 0.032835 0.000450 NO RMS Force 0.006432 0.000300 NO Maximum Displacement 0.290451 0.001800 NO RMS Displacement 0.061875 0.001200 NO Predicted change in Energy=-1.123134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.651919 0.464482 -0.202341 2 1 0 -5.688612 0.850112 0.844228 3 1 0 -6.697749 0.261853 -0.493334 4 6 0 -5.056998 1.572935 -1.090341 5 1 0 -5.267524 2.554147 -0.636880 6 1 0 -5.573225 1.575170 -2.073119 7 6 0 -4.820483 -0.853609 -0.169829 8 1 0 -5.261193 -1.504653 0.622178 9 1 0 -4.870867 -1.414174 -1.110297 10 6 0 -3.407030 -0.493174 0.221548 11 1 0 -2.864361 -1.181682 0.855600 12 6 0 -3.549468 1.377550 -1.349780 13 1 0 -3.465472 0.714844 -2.251125 14 1 0 -3.034778 2.309387 -1.619229 15 6 0 -2.854124 0.632104 -0.238806 16 1 0 -1.998947 1.121815 0.183373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115958 0.000000 3 H 1.104308 1.775804 0.000000 4 C 1.539851 2.159622 2.183441 0.000000 5 H 2.168705 2.296678 2.705691 1.101237 0.000000 6 H 2.177070 3.008312 2.342024 1.110112 1.764832 7 C 1.558751 2.164399 2.207495 2.606031 3.468541 8 H 2.170251 2.403520 2.535469 3.527884 4.249603 9 H 2.227954 3.100946 2.554840 2.992970 4.016097 10 C 2.477158 2.719883 3.451080 2.951653 3.672125 11 H 3.405815 3.479183 4.312573 4.022719 4.686055 12 C 2.563321 3.109309 3.448181 1.542120 2.200982 13 H 3.006784 3.813379 3.707108 2.148650 3.039114 14 H 3.501524 3.903965 4.344812 2.216182 2.451545 15 C 2.803049 3.042173 3.869796 2.542229 3.110821 16 H 3.731631 3.758215 4.824543 3.343282 3.661692 6 7 8 9 10 6 H 0.000000 7 C 3.176177 0.000000 8 H 4.104546 1.115956 0.000000 9 H 3.218153 1.096017 1.778204 0.000000 10 C 3.773055 1.510278 2.149770 2.182858 0.000000 11 H 4.849286 2.232835 2.429733 2.818665 1.081922 12 C 2.158209 2.825922 3.889179 3.097931 2.447238 13 H 2.283521 2.937328 4.050512 2.794520 2.752605 14 H 2.681195 3.910760 4.952548 4.182720 3.373630 15 C 3.412856 2.465496 3.331817 3.002333 1.335621 16 H 4.251206 3.462387 4.211073 4.043854 2.142977 11 12 13 14 15 11 H 0.000000 12 C 3.447136 0.000000 13 H 3.689158 1.121899 0.000000 14 H 4.282684 1.098102 1.768433 0.000000 15 C 2.118408 1.507799 2.104761 2.179789 0.000000 16 H 2.550869 2.195467 2.871081 2.394295 1.072092 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 -0.036658 1.371502 0.301672 2 1 0 -0.232716 1.382082 1.400222 3 1 0 0.022471 2.428856 -0.011381 4 6 0 1.315803 0.671704 0.073038 5 1 0 1.945602 0.796767 0.967708 6 1 0 1.857770 1.177365 -0.753357 7 6 0 -1.252619 0.662504 -0.368005 8 1 0 -2.176478 1.166707 0.002970 9 1 0 -1.253323 0.755294 -1.460087 10 6 0 -1.257255 -0.774341 0.097177 11 1 0 -2.213827 -1.247433 0.275249 12 6 0 1.156000 -0.814216 -0.307276 13 1 0 1.036800 -0.845723 -1.422379 14 1 0 2.050150 -1.413010 -0.088713 15 6 0 -0.103505 -1.430224 0.247377 16 1 0 0.032957 -2.322472 0.825869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7032299 4.5052940 2.6157414 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 146.5848001636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000204 0.005751 0.004133 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.422013796145E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0002 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 0.002616085 -0.003804319 0.003168234 2 1 -0.001314774 -0.001586005 -0.002601290 3 1 0.002010705 -0.001311613 -0.000635486 4 6 0.000653806 -0.005368088 -0.003926235 5 1 0.002156965 0.001176040 0.000850517 6 1 -0.000228562 0.000910044 0.001320444 7 6 -0.001272111 0.010427000 0.011974882 8 1 0.001354989 -0.000449120 -0.004515831 9 1 0.000555454 0.001679975 -0.002975508 10 6 -0.000157659 -0.007375925 -0.004364397 11 1 -0.003396082 0.000246554 0.005406829 12 6 -0.001807207 -0.008241595 -0.002337311 13 1 0.001678926 0.003653636 -0.000199011 14 1 -0.002000713 0.002599381 0.002593166 15 6 -0.010828269 0.011410962 -0.002186294 16 1 0.009978448 -0.003966928 -0.001572709 ------------------------------------------------------------------- Cartesian Forces: Max 0.011974882 RMS 0.004530908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008856267 RMS 0.002055449 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.14D-02 DEPred=-1.12D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 5.0454D+00 1.8946D+00 Trust test= 1.02D+00 RLast= 6.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00384 0.00554 0.00825 0.01059 Eigenvalues --- 0.01797 0.02830 0.03533 0.04256 0.04805 Eigenvalues --- 0.05034 0.05338 0.05775 0.07147 0.07948 Eigenvalues --- 0.08256 0.08626 0.09234 0.09334 0.09494 Eigenvalues --- 0.11456 0.12033 0.12484 0.17283 0.18685 Eigenvalues --- 0.19846 0.25260 0.27120 0.27483 0.29932 Eigenvalues --- 0.31182 0.34121 0.35764 0.36802 0.37072 Eigenvalues --- 0.37202 0.37221 0.37340 0.37507 0.37531 Eigenvalues --- 0.40032 0.69379 RFO step: Lambda=-5.09874146D-03 EMin= 2.16486721D-03 Quartic linear search produced a step of 0.56545. Iteration 1 RMS(Cart)= 0.05950948 RMS(Int)= 0.01247855 Iteration 2 RMS(Cart)= 0.00803498 RMS(Int)= 0.00113580 Iteration 3 RMS(Cart)= 0.00013118 RMS(Int)= 0.00112665 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00112665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10886 -0.00294 0.00049 -0.01194 -0.01145 2.09741 R2 2.08684 -0.00150 -0.00329 0.00254 -0.00075 2.08609 R3 2.90990 -0.00071 -0.02510 0.02331 -0.00168 2.90821 R4 2.94561 -0.00886 -0.03498 0.00232 -0.03217 2.91344 R5 2.08104 0.00099 0.00126 0.00316 0.00442 2.08546 R6 2.09781 -0.00106 -0.00916 0.00495 -0.00421 2.09360 R7 2.91418 -0.00313 -0.01114 0.01421 0.00285 2.91704 R8 2.10885 -0.00348 -0.01067 -0.00275 -0.01342 2.09543 R9 2.07117 0.00167 0.01716 -0.00893 0.00823 2.07940 R10 2.85401 -0.00478 0.00853 -0.03624 -0.02789 2.82612 R11 2.04454 0.00131 0.02287 -0.01823 0.00464 2.04918 R12 2.52396 0.00486 -0.03486 0.02464 -0.01049 2.51347 R13 2.12008 -0.00187 -0.00561 -0.00423 -0.00984 2.11024 R14 2.07511 0.00063 -0.01031 0.00862 -0.00168 2.07343 R15 2.84933 -0.00189 -0.02194 0.00765 -0.01427 2.83505 R16 2.02596 0.00553 0.01096 0.00767 0.01863 2.04459 A1 1.85396 -0.00011 0.00584 -0.00297 0.00293 1.85689 A2 1.88050 0.00155 0.00755 0.01855 0.02662 1.90712 A3 1.86522 -0.00060 -0.00457 0.01975 0.01563 1.88084 A4 1.92412 -0.00001 -0.00859 0.00180 -0.00742 1.91670 A5 1.93423 0.00007 0.00090 -0.01533 -0.01487 1.91936 A6 1.99836 -0.00082 -0.00016 -0.01889 -0.01975 1.97861 A7 1.90717 0.00003 -0.00601 -0.00515 -0.01016 1.89701 A8 1.90956 0.00016 0.00382 0.00588 0.00867 1.91823 A9 1.96438 0.00104 0.00641 0.02111 0.02700 1.99138 A10 1.84819 0.00027 0.00162 -0.00024 0.00141 1.84960 A11 1.94878 -0.00106 0.00227 -0.03857 -0.03626 1.91253 A12 1.88169 -0.00047 -0.00834 0.01673 0.00816 1.88985 A13 1.87285 0.00008 -0.00708 0.04297 0.03430 1.90715 A14 1.97151 -0.00205 -0.00552 -0.03339 -0.03932 1.93219 A15 1.87842 0.00366 0.00034 0.03064 0.02976 1.90819 A16 1.86759 0.00034 -0.00247 -0.00202 -0.00350 1.86409 A17 1.90171 -0.00032 0.02262 0.01504 0.03554 1.93725 A18 1.96866 -0.00167 -0.00645 -0.04762 -0.05385 1.91481 A19 2.05943 -0.00175 -0.01483 -0.02016 -0.03606 2.02337 A20 2.09345 -0.00198 -0.00412 0.00083 -0.00355 2.08990 A21 2.13000 0.00376 0.02039 0.02009 0.03931 2.16931 A22 1.85792 -0.00005 0.00976 0.02763 0.03642 1.89434 A23 1.97356 -0.00106 -0.01928 -0.03256 -0.05187 1.92169 A24 1.97089 -0.00012 0.00483 -0.00971 -0.00609 1.96480 A25 1.84318 -0.00001 0.00020 0.01003 0.01114 1.85432 A26 1.83942 0.00109 0.00793 0.02836 0.03629 1.87571 A27 1.96512 0.00031 -0.00039 -0.01405 -0.01688 1.94824 A28 2.07098 -0.00100 0.01294 0.00710 0.01759 2.08857 A29 2.18870 -0.00242 -0.02690 0.00314 -0.02780 2.16090 A30 2.01771 0.00366 0.01877 0.00103 0.01557 2.03327 D1 -0.47151 0.00111 0.01959 0.06513 0.08460 -0.38690 D2 -2.48767 0.00068 0.01885 0.06502 0.08383 -2.40385 D3 1.70400 0.00049 0.02265 0.02634 0.04898 1.75298 D4 1.54453 0.00184 0.02631 0.07296 0.09916 1.64369 D5 -0.47164 0.00142 0.02556 0.07285 0.09839 -0.37325 D6 -2.56315 0.00123 0.02937 0.03417 0.06354 -2.49961 D7 -2.54368 0.00129 0.02020 0.03899 0.05877 -2.48491 D8 1.72333 0.00087 0.01946 0.03888 0.05800 1.78133 D9 -0.36818 0.00068 0.02326 0.00020 0.02315 -0.34503 D10 0.90647 0.00060 0.01176 0.01028 0.02256 0.92902 D11 2.96052 -0.00011 0.00077 0.01621 0.01681 2.97734 D12 -1.13791 -0.00094 -0.01119 -0.04520 -0.05648 -1.19439 D13 -1.10626 0.00103 0.00693 0.01057 0.01809 -1.08817 D14 0.94780 0.00032 -0.00406 0.01650 0.01234 0.96014 D15 3.13255 -0.00051 -0.01602 -0.04492 -0.06095 3.07160 D16 2.98724 0.00163 0.01797 0.03581 0.05465 3.04189 D17 -1.24188 0.00092 0.00698 0.04174 0.04891 -1.19298 D18 0.94287 0.00009 -0.00497 -0.01968 -0.02438 0.91848 D19 1.52383 0.00112 0.01295 0.07608 0.08862 1.61246 D20 -2.74326 0.00052 0.00911 0.08788 0.09552 -2.64774 D21 -0.48629 -0.00011 -0.00468 0.03023 0.02465 -0.46165 D22 -2.60688 0.00114 0.01153 0.05586 0.06754 -2.53934 D23 -0.59080 0.00053 0.00770 0.06766 0.07444 -0.51635 D24 1.66618 -0.00009 -0.00610 0.01001 0.00357 1.66974 D25 -0.58375 0.00059 0.00977 0.04435 0.05429 -0.52945 D26 1.43234 -0.00001 0.00593 0.05615 0.06119 1.49353 D27 -2.59387 -0.00064 -0.00786 -0.00150 -0.00969 -2.60356 D28 2.50312 -0.00117 -0.07928 -0.00661 -0.08467 2.41845 D29 -0.66478 0.00024 -0.04817 0.02551 -0.02247 -0.68725 D30 0.47762 -0.00306 -0.08269 -0.08160 -0.16432 0.31330 D31 -2.69027 -0.00165 -0.05159 -0.04947 -0.10212 -2.79239 D32 -1.59362 -0.00224 -0.09068 -0.05951 -0.14913 -1.74275 D33 1.52167 -0.00083 -0.05957 -0.02739 -0.08693 1.43474 D34 -0.20805 -0.00099 0.06860 -0.02481 0.04391 -0.16414 D35 2.81262 0.00176 0.10973 0.09232 0.19805 3.01067 D36 2.90615 0.00039 0.09930 0.00801 0.11039 3.01654 D37 -0.35637 0.00314 0.14043 0.12514 0.26453 -0.09184 D38 0.83453 -0.00088 -0.04550 -0.01766 -0.06307 0.77146 D39 -2.19781 -0.00298 -0.07764 -0.12358 -0.20316 -2.40097 D40 -1.18667 -0.00143 -0.06410 -0.06295 -0.12683 -1.31350 D41 2.06417 -0.00353 -0.09624 -0.16887 -0.26692 1.79725 D42 3.09582 -0.00221 -0.06874 -0.08452 -0.15281 2.94302 D43 0.06348 -0.00430 -0.10088 -0.19044 -0.29290 -0.22942 Item Value Threshold Converged? Maximum Force 0.008856 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.268640 0.001800 NO RMS Displacement 0.064838 0.001200 NO Predicted change in Energy=-5.362666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.668041 0.457218 -0.190119 2 1 0 -5.766715 0.849302 0.843520 3 1 0 -6.690118 0.216930 -0.531054 4 6 0 -5.060243 1.547023 -1.090844 5 1 0 -5.240042 2.531371 -0.625431 6 1 0 -5.588067 1.569225 -2.064661 7 6 0 -4.818381 -0.827686 -0.126704 8 1 0 -5.260702 -1.522669 0.615528 9 1 0 -4.828198 -1.348840 -1.095786 10 6 0 -3.412730 -0.474010 0.241585 11 1 0 -2.928124 -1.134658 0.951922 12 6 0 -3.550863 1.371029 -1.362115 13 1 0 -3.425459 0.784245 -2.303901 14 1 0 -3.084064 2.347153 -1.544200 15 6 0 -2.852651 0.619897 -0.267109 16 1 0 -1.888350 1.001577 0.041215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109899 0.000000 3 H 1.103910 1.772575 0.000000 4 C 1.538960 2.174323 2.176925 0.000000 5 H 2.162127 2.294462 2.732812 1.103575 0.000000 6 H 2.181024 3.001287 2.322750 1.107885 1.765851 7 C 1.541727 2.157073 2.181312 2.574356 3.421958 8 H 2.175992 2.436037 2.526674 3.517797 4.239770 9 H 2.188016 3.077914 2.497459 2.905149 3.930253 10 C 2.477898 2.766718 3.437388 2.928181 3.622582 11 H 3.368304 3.464888 4.263638 3.988764 4.612242 12 C 2.586710 3.169705 3.446379 1.543629 2.177711 13 H 3.099064 3.923261 3.758035 2.173904 3.026950 14 H 3.475964 3.891193 4.309053 2.179684 2.350811 15 C 2.821137 3.126963 3.867584 2.532107 3.079248 16 H 3.825690 3.963407 4.898993 3.411741 3.744132 6 7 8 9 10 6 H 0.000000 7 C 3.176992 0.000000 8 H 4.104922 1.108854 0.000000 9 H 3.167210 1.100372 1.773661 0.000000 10 C 3.771693 1.495519 2.157434 2.134816 0.000000 11 H 4.846241 2.197894 2.388438 2.801654 1.084379 12 C 2.164036 2.822622 3.899758 3.016654 2.448491 13 H 2.313072 3.046103 4.148860 2.824406 2.839519 14 H 2.673215 3.885454 4.937378 4.111379 3.354998 15 C 3.408066 2.445262 3.341908 2.909539 1.330072 16 H 4.294746 3.458249 4.251401 3.931913 2.131019 11 12 13 14 15 11 H 0.000000 12 C 3.467137 0.000000 13 H 3.811812 1.116692 0.000000 14 H 4.286951 1.097211 1.770981 0.000000 15 C 2.137802 1.500246 2.122178 2.160538 0.000000 16 H 2.544409 2.206758 2.812384 2.398718 1.081952 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 -0.240450 1.369977 0.285413 2 1 0 -0.453258 1.428719 1.373135 3 1 0 -0.322643 2.399589 -0.104151 4 6 0 1.191057 0.845428 0.075567 5 1 0 1.774765 1.033792 0.992999 6 1 0 1.690416 1.422711 -0.727425 7 6 0 -1.319597 0.476035 -0.357418 8 1 0 -2.323308 0.856600 -0.079404 9 1 0 -1.256298 0.518006 -1.455165 10 6 0 -1.134185 -0.934075 0.104959 11 1 0 -2.041013 -1.475951 0.349723 12 6 0 1.266360 -0.653147 -0.286919 13 1 0 1.267002 -0.749715 -1.399428 14 1 0 2.217428 -1.077407 0.058545 15 6 0 0.093069 -1.430867 0.231999 16 1 0 0.309389 -2.396455 0.669565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6884885 4.5757437 2.6145879 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 146.7745377502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997570 0.004437 0.006951 -0.069185 Ang= 7.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.763792717350E-03 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.000148057 -0.000677520 0.000118658 2 1 -0.000571886 0.000474909 -0.001064002 3 1 -0.000112360 -0.000274520 -0.000002301 4 6 -0.000065506 -0.001330368 -0.001936255 5 1 0.000367923 0.001287156 0.000371331 6 1 -0.000280496 -0.000096560 0.000980284 7 6 -0.004776564 0.000452727 0.002108815 8 1 0.000489148 -0.000175219 -0.001410870 9 1 -0.001148718 -0.001810394 -0.003621935 10 6 -0.001159779 -0.008005391 0.008120729 11 1 0.001218135 0.001561303 0.001577243 12 6 -0.003847655 -0.002076893 0.000251440 13 1 0.000455457 0.001772522 0.001168961 14 1 0.001303013 0.003267886 -0.000213791 15 6 0.005844927 0.006584862 -0.005787338 16 1 0.002432419 -0.000954501 -0.000660972 ------------------------------------------------------------------- Cartesian Forces: Max 0.008120729 RMS 0.002702628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010564843 RMS 0.001640678 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -4.98D-03 DEPred=-5.36D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 5.0454D+00 2.2465D+00 Trust test= 9.29D-01 RLast= 7.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00372 0.00467 0.00795 0.01026 Eigenvalues --- 0.02126 0.02840 0.03622 0.04198 0.04765 Eigenvalues --- 0.05016 0.05229 0.05789 0.07080 0.08280 Eigenvalues --- 0.08421 0.08554 0.09284 0.09352 0.09475 Eigenvalues --- 0.11468 0.12232 0.12503 0.17348 0.18645 Eigenvalues --- 0.19769 0.25525 0.27257 0.27395 0.30202 Eigenvalues --- 0.30930 0.34123 0.35431 0.36767 0.37128 Eigenvalues --- 0.37200 0.37272 0.37317 0.37514 0.37740 Eigenvalues --- 0.40620 0.70119 RFO step: Lambda=-2.55275680D-03 EMin= 2.14756244D-03 Quartic linear search produced a step of 0.21524. Iteration 1 RMS(Cart)= 0.05870530 RMS(Int)= 0.00404421 Iteration 2 RMS(Cart)= 0.00467932 RMS(Int)= 0.00136334 Iteration 3 RMS(Cart)= 0.00002897 RMS(Int)= 0.00136314 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00136314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09741 -0.00077 -0.00246 -0.00386 -0.00632 2.09109 R2 2.08609 0.00016 -0.00016 -0.00209 -0.00225 2.08384 R3 2.90821 0.00100 -0.00036 -0.00449 -0.00357 2.90465 R4 2.91344 0.00083 -0.00692 0.00033 -0.00639 2.90705 R5 2.08546 0.00124 0.00095 0.00240 0.00335 2.08881 R6 2.09360 -0.00073 -0.00091 -0.00213 -0.00303 2.09057 R7 2.91704 0.00029 0.00061 -0.00869 -0.00726 2.90978 R8 2.09543 -0.00103 -0.00289 -0.00393 -0.00682 2.08861 R9 2.07940 0.00406 0.00177 0.00694 0.00871 2.08812 R10 2.82612 0.00632 -0.00600 0.02571 0.01907 2.84519 R11 2.04918 0.00063 0.00100 -0.00070 0.00030 2.04948 R12 2.51347 0.01056 -0.00226 0.01770 0.01417 2.52764 R13 2.11024 -0.00187 -0.00212 -0.00246 -0.00457 2.10567 R14 2.07343 0.00350 -0.00036 0.01301 0.01264 2.08607 R15 2.83505 0.00180 -0.00307 0.01542 0.01176 2.84681 R16 2.04459 0.00164 0.00401 0.00620 0.01021 2.05481 A1 1.85689 0.00004 0.00063 -0.00262 -0.00218 1.85471 A2 1.90712 -0.00089 0.00573 -0.00273 0.00323 1.91035 A3 1.88084 0.00033 0.00336 0.00301 0.00675 1.88759 A4 1.91670 -0.00013 -0.00160 0.00194 0.00084 1.91754 A5 1.91936 -0.00060 -0.00320 0.00212 -0.00065 1.91871 A6 1.97861 0.00117 -0.00425 -0.00183 -0.00755 1.97106 A7 1.89701 0.00017 -0.00219 0.00599 0.00400 1.90101 A8 1.91823 -0.00095 0.00187 -0.00943 -0.00713 1.91110 A9 1.99138 0.00120 0.00581 0.01109 0.01571 2.00709 A10 1.84960 0.00017 0.00030 -0.00629 -0.00616 1.84344 A11 1.91253 -0.00080 -0.00780 -0.00400 -0.01137 1.90116 A12 1.88985 0.00014 0.00176 0.00128 0.00317 1.89302 A13 1.90715 0.00043 0.00738 0.00519 0.01370 1.92085 A14 1.93219 -0.00079 -0.00846 -0.00349 -0.01158 1.92061 A15 1.90819 0.00017 0.00641 -0.02117 -0.01814 1.89005 A16 1.86409 -0.00038 -0.00075 -0.00453 -0.00550 1.85859 A17 1.93725 -0.00008 0.00765 -0.00966 -0.00123 1.93602 A18 1.91481 0.00063 -0.01159 0.03406 0.02316 1.93797 A19 2.02337 0.00291 -0.00776 0.04985 0.04257 2.06594 A20 2.08990 -0.00200 -0.00076 -0.00808 -0.01625 2.07365 A21 2.16931 -0.00090 0.00846 -0.03760 -0.02828 2.14103 A22 1.89434 -0.00082 0.00784 -0.00438 0.00394 1.89828 A23 1.92169 0.00030 -0.01116 -0.00222 -0.01247 1.90922 A24 1.96480 0.00121 -0.00131 0.02303 0.01835 1.98315 A25 1.85432 -0.00007 0.00240 -0.01374 -0.01158 1.84274 A26 1.87571 -0.00001 0.00781 -0.00779 0.00043 1.87614 A27 1.94824 -0.00071 -0.00363 0.00251 -0.00017 1.94807 A28 2.08857 -0.00068 0.00379 0.00879 0.00607 2.09464 A29 2.16090 -0.00012 -0.00598 -0.01393 -0.01829 2.14261 A30 2.03327 0.00083 0.00335 0.00750 0.01247 2.04574 D1 -0.38690 0.00047 0.01821 0.03514 0.05331 -0.33360 D2 -2.40385 0.00070 0.01804 0.04447 0.06233 -2.34152 D3 1.75298 0.00039 0.01054 0.04208 0.05248 1.80546 D4 1.64369 -0.00006 0.02134 0.03152 0.05302 1.69672 D5 -0.37325 0.00016 0.02118 0.04084 0.06204 -0.31120 D6 -2.49961 -0.00015 0.01368 0.03845 0.05220 -2.44741 D7 -2.48491 -0.00010 0.01265 0.03443 0.04743 -2.43748 D8 1.78133 0.00013 0.01248 0.04376 0.05645 1.83778 D9 -0.34503 -0.00018 0.00498 0.04136 0.04660 -0.29842 D10 0.92902 0.00031 0.00486 0.00558 0.01053 0.93955 D11 2.97734 -0.00036 0.00362 0.00114 0.00519 2.98253 D12 -1.19439 0.00003 -0.01216 0.02750 0.01496 -1.17943 D13 -1.08817 0.00039 0.00389 0.00589 0.00970 -1.07847 D14 0.96014 -0.00028 0.00266 0.00146 0.00437 0.96451 D15 3.07160 0.00012 -0.01312 0.02781 0.01413 3.08573 D16 3.04189 0.00016 0.01176 0.00308 0.01448 3.05638 D17 -1.19298 -0.00050 0.01053 -0.00136 0.00915 -1.18383 D18 0.91848 -0.00011 -0.00525 0.02500 0.01892 0.93740 D19 1.61246 -0.00011 0.01908 -0.00550 0.01370 1.62616 D20 -2.64774 -0.00050 0.02056 -0.02569 -0.00470 -2.65245 D21 -0.46165 -0.00030 0.00530 -0.00701 -0.00099 -0.46264 D22 -2.53934 0.00035 0.01454 0.00705 0.02129 -2.51805 D23 -0.51635 -0.00003 0.01602 -0.01314 0.00288 -0.51347 D24 1.66974 0.00016 0.00077 0.00555 0.00660 1.67634 D25 -0.52945 0.00020 0.01169 -0.00184 0.00972 -0.51974 D26 1.49353 -0.00019 0.01317 -0.02203 -0.00869 1.48484 D27 -2.60356 0.00001 -0.00208 -0.00335 -0.00498 -2.60854 D28 2.41845 0.00016 -0.01822 -0.04587 -0.06193 2.35651 D29 -0.68725 0.00007 -0.00484 -0.16812 -0.17256 -0.85981 D30 0.31330 -0.00044 -0.03537 -0.03236 -0.06639 0.24692 D31 -2.79239 -0.00052 -0.02198 -0.15461 -0.17701 -2.96940 D32 -1.74275 -0.00031 -0.03210 -0.04213 -0.07342 -1.81617 D33 1.43474 -0.00040 -0.01871 -0.16438 -0.18405 1.25070 D34 -0.16414 0.00175 0.00945 0.23042 0.23855 0.07441 D35 3.01067 0.00082 0.04263 0.14206 0.18303 -3.08948 D36 3.01654 0.00158 0.02376 0.09538 0.12135 3.13788 D37 -0.09184 0.00065 0.05694 0.00702 0.06583 -0.02600 D38 0.77146 -0.00195 -0.01357 -0.14135 -0.15551 0.61595 D39 -2.40097 -0.00110 -0.04373 -0.05973 -0.10359 -2.50456 D40 -1.31350 -0.00165 -0.02730 -0.14456 -0.17188 -1.48538 D41 1.79725 -0.00080 -0.05745 -0.06294 -0.11996 1.67730 D42 2.94302 -0.00118 -0.03289 -0.12472 -0.15811 2.78491 D43 -0.22942 -0.00033 -0.06304 -0.04310 -0.10618 -0.33560 Item Value Threshold Converged? Maximum Force 0.010565 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.238300 0.001800 NO RMS Displacement 0.060281 0.001200 NO Predicted change in Energy=-1.814816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683418 0.442898 -0.198791 2 1 0 -5.823274 0.824482 0.830430 3 1 0 -6.689261 0.191447 -0.574343 4 6 0 -5.059635 1.543079 -1.072341 5 1 0 -5.217895 2.521720 -0.583447 6 1 0 -5.600276 1.600496 -2.035807 7 6 0 -4.818272 -0.827014 -0.125644 8 1 0 -5.265333 -1.550062 0.580689 9 1 0 -4.793629 -1.325763 -1.111357 10 6 0 -3.433952 -0.431012 0.314472 11 1 0 -2.945806 -1.026762 1.078025 12 6 0 -3.558152 1.368144 -1.365412 13 1 0 -3.442450 0.822268 -2.329899 14 1 0 -3.098706 2.358587 -1.528300 15 6 0 -2.824437 0.582866 -0.309737 16 1 0 -1.808251 0.891733 -0.076690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106555 0.000000 3 H 1.102718 1.767500 0.000000 4 C 1.537073 2.172571 2.174992 0.000000 5 H 2.164757 2.290447 2.755934 1.105351 0.000000 6 H 2.172919 2.977792 2.303733 1.106281 1.761879 7 C 1.538345 2.156745 2.176970 2.563559 3.403425 8 H 2.180429 2.451964 2.528739 3.513167 4.235194 9 H 2.180059 3.074778 2.486711 2.881412 3.906637 10 C 2.467236 2.747970 3.431397 2.909146 3.564735 11 H 3.359267 3.430485 4.269404 3.961872 4.529305 12 C 2.594965 3.201261 3.437187 1.539788 2.167246 13 H 3.115683 3.956768 3.744556 2.171707 3.015034 14 H 3.481120 3.916677 4.301002 2.172141 2.326009 15 C 2.864554 3.217356 3.893596 2.549448 3.092363 16 H 3.902983 4.116770 4.956039 3.462235 3.813047 6 7 8 9 10 6 H 0.000000 7 C 3.186387 0.000000 8 H 4.109046 1.105246 0.000000 9 H 3.173055 1.104983 1.770829 0.000000 10 C 3.787321 1.505610 2.162661 2.163859 0.000000 11 H 4.862577 2.234915 2.429278 2.880494 1.084536 12 C 2.161872 2.818448 3.900988 2.974573 2.464630 13 H 2.312648 3.077623 4.174012 2.815061 2.926343 14 H 2.662727 3.882320 4.941624 4.076891 3.360069 15 C 3.423474 2.448883 3.361579 2.857127 1.337570 16 H 4.326654 3.466513 4.283214 3.860091 2.132033 11 12 13 14 15 11 H 0.000000 12 C 3.475763 0.000000 13 H 3.908902 1.114272 0.000000 14 H 4.275149 1.103902 1.766634 0.000000 15 C 2.128736 1.506469 2.126102 2.171015 0.000000 16 H 2.511578 2.224842 2.784310 2.433949 1.087356 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 -0.491739 1.317661 0.263369 2 1 0 -0.744982 1.373894 1.339087 3 1 0 -0.736794 2.304370 -0.163645 4 6 0 1.011530 1.038799 0.105214 5 1 0 1.525714 1.300394 1.048073 6 1 0 1.433797 1.714896 -0.661885 7 6 0 -1.373432 0.233896 -0.380507 8 1 0 -2.438684 0.434051 -0.164307 9 1 0 -1.265873 0.261988 -1.479884 10 6 0 -0.955233 -1.103828 0.169460 11 1 0 -1.728567 -1.798143 0.479457 12 6 0 1.368209 -0.410648 -0.272716 13 1 0 1.447107 -0.482789 -1.381847 14 1 0 2.373957 -0.652926 0.112475 15 6 0 0.344231 -1.420776 0.175122 16 1 0 0.712928 -2.386368 0.512817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6381378 4.5965781 2.6024151 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 146.6155380963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996018 -0.000103 0.005205 -0.088995 Ang= -10.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.100535830160E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.000579832 -0.000791499 -0.000308049 2 1 -0.000617883 0.000931301 0.000510691 3 1 -0.001037724 -0.000292853 -0.000301546 4 6 -0.000894558 0.001039810 -0.000912000 5 1 -0.000185023 0.000666889 0.000814306 6 1 -0.000300626 -0.000023221 -0.000326578 7 6 0.000349099 0.003120113 0.008510335 8 1 -0.000435353 -0.000538522 -0.000405394 9 1 0.001930259 -0.000532658 -0.000706860 10 6 0.003230046 -0.007006839 -0.008687496 11 1 -0.002477989 0.000106413 0.000677492 12 6 0.003745768 -0.004694866 -0.000759019 13 1 0.000253822 0.000577796 0.000459749 14 1 0.001230865 0.000338398 0.001220042 15 6 -0.002504426 0.006312240 0.001174301 16 1 -0.001706443 0.000787498 -0.000959977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008687496 RMS 0.002619031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004255690 RMS 0.001095134 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -2.42D-04 DEPred=-1.81D-03 R= 1.33D-01 Trust test= 1.33D-01 RLast= 6.08D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00418 0.00603 0.00986 0.01138 Eigenvalues --- 0.02588 0.02829 0.03574 0.04286 0.04763 Eigenvalues --- 0.05011 0.05167 0.05851 0.07212 0.08300 Eigenvalues --- 0.08386 0.08695 0.09240 0.09478 0.09765 Eigenvalues --- 0.11432 0.12252 0.12537 0.17286 0.18358 Eigenvalues --- 0.19831 0.25210 0.27257 0.27412 0.30084 Eigenvalues --- 0.31861 0.34068 0.35234 0.36769 0.37065 Eigenvalues --- 0.37148 0.37221 0.37294 0.37511 0.37725 Eigenvalues --- 0.39771 0.65673 RFO step: Lambda=-9.64450385D-04 EMin= 2.42697200D-03 Quartic linear search produced a step of -0.45453. Iteration 1 RMS(Cart)= 0.03718803 RMS(Int)= 0.00120921 Iteration 2 RMS(Cart)= 0.00144453 RMS(Int)= 0.00056722 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00056722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09109 0.00087 0.00287 -0.00071 0.00216 2.09325 R2 2.08384 0.00112 0.00102 0.00394 0.00496 2.08880 R3 2.90465 0.00175 0.00162 0.00558 0.00661 2.91125 R4 2.90705 0.00130 0.00291 0.00309 0.00555 2.91260 R5 2.08881 0.00098 -0.00152 0.00604 0.00452 2.09333 R6 2.09057 0.00043 0.00138 -0.00059 0.00079 2.09135 R7 2.90978 0.00258 0.00330 0.01354 0.01675 2.92653 R8 2.08861 0.00027 0.00310 -0.00446 -0.00136 2.08725 R9 2.08812 0.00091 -0.00396 0.01478 0.01082 2.09894 R10 2.84519 -0.00293 -0.00867 0.01372 0.00523 2.85042 R11 2.04948 -0.00070 -0.00014 0.00056 0.00042 2.04990 R12 2.52764 0.00161 -0.00644 0.00405 -0.00177 2.52587 R13 2.10567 -0.00065 0.00208 -0.00735 -0.00527 2.10040 R14 2.08607 0.00064 -0.00575 0.00949 0.00374 2.08982 R15 2.84681 -0.00426 -0.00535 -0.00729 -0.01220 2.83461 R16 2.05481 -0.00158 -0.00464 0.00224 -0.00240 2.05240 A1 1.85471 -0.00025 0.00099 -0.00350 -0.00264 1.85207 A2 1.91035 -0.00041 -0.00147 -0.01018 -0.01148 1.89887 A3 1.88759 0.00058 -0.00307 0.01233 0.00953 1.89712 A4 1.91754 0.00051 -0.00038 -0.00133 -0.00152 1.91602 A5 1.91871 0.00035 0.00030 -0.00816 -0.00761 1.91110 A6 1.97106 -0.00076 0.00343 0.01016 0.01284 1.98390 A7 1.90101 -0.00075 -0.00182 -0.00814 -0.00986 1.89115 A8 1.91110 0.00060 0.00324 -0.00325 0.00003 1.91114 A9 2.00709 -0.00023 -0.00714 0.01332 0.00593 2.01302 A10 1.84344 0.00006 0.00280 0.00655 0.00933 1.85277 A11 1.90116 0.00052 0.00517 -0.01154 -0.00629 1.89487 A12 1.89302 -0.00017 -0.00144 0.00263 0.00127 1.89429 A13 1.92085 0.00003 -0.00623 0.00311 -0.00382 1.91703 A14 1.92061 0.00020 0.00526 -0.00991 -0.00451 1.91610 A15 1.89005 0.00138 0.00824 0.02555 0.03391 1.92396 A16 1.85859 0.00010 0.00250 -0.00666 -0.00404 1.85455 A17 1.93602 0.00055 0.00056 0.01736 0.01739 1.95341 A18 1.93797 -0.00228 -0.01052 -0.03028 -0.04064 1.89733 A19 2.06594 -0.00219 -0.01935 -0.00960 -0.03176 2.03418 A20 2.07365 0.00048 0.00738 0.00697 0.01377 2.08742 A21 2.14103 0.00187 0.01285 0.00872 0.01865 2.15968 A22 1.89828 0.00050 -0.00179 0.00531 0.00345 1.90173 A23 1.90922 0.00036 0.00567 -0.00868 -0.00348 1.90574 A24 1.98315 0.00019 -0.00834 0.00929 0.00172 1.98488 A25 1.84274 0.00012 0.00526 0.00672 0.01214 1.85488 A26 1.87614 -0.00027 -0.00020 0.00738 0.00704 1.88318 A27 1.94807 -0.00088 0.00008 -0.01914 -0.01942 1.92866 A28 2.09464 0.00065 -0.00276 0.01872 0.01781 2.11245 A29 2.14261 0.00105 0.00831 -0.01310 -0.00554 2.13707 A30 2.04574 -0.00168 -0.00567 -0.00565 -0.01207 2.03366 D1 -0.33360 0.00035 -0.02423 0.03554 0.01124 -0.32235 D2 -2.34152 0.00036 -0.02833 0.03398 0.00555 -2.33597 D3 1.80546 0.00029 -0.02385 0.02353 -0.00042 1.80504 D4 1.69672 0.00010 -0.02410 0.02467 0.00067 1.69738 D5 -0.31120 0.00012 -0.02820 0.02311 -0.00503 -0.31623 D6 -2.44741 0.00004 -0.02373 0.01266 -0.01100 -2.45841 D7 -2.43748 0.00040 -0.02156 0.02029 -0.00125 -2.43873 D8 1.83778 0.00041 -0.02566 0.01874 -0.00694 1.83084 D9 -0.29842 0.00034 -0.02118 0.00828 -0.01291 -0.31134 D10 0.93955 0.00055 -0.00478 -0.02101 -0.02572 0.91383 D11 2.98253 0.00081 -0.00236 -0.03318 -0.03554 2.94699 D12 -1.17943 -0.00100 -0.00680 -0.06030 -0.06709 -1.24652 D13 -1.07847 0.00034 -0.00441 -0.01935 -0.02376 -1.10223 D14 0.96451 0.00060 -0.00198 -0.03153 -0.03358 0.93093 D15 3.08573 -0.00122 -0.00642 -0.05864 -0.06513 3.02060 D16 3.05638 -0.00005 -0.00658 -0.01877 -0.02519 3.03119 D17 -1.18383 0.00021 -0.00416 -0.03095 -0.03501 -1.21883 D18 0.93740 -0.00160 -0.00860 -0.05806 -0.06656 0.87084 D19 1.62616 0.00068 -0.00623 0.06577 0.05957 1.68573 D20 -2.65245 0.00129 0.00214 0.07198 0.07402 -2.57843 D21 -0.46264 0.00055 0.00045 0.04678 0.04708 -0.41555 D22 -2.51805 -0.00006 -0.00968 0.05558 0.04598 -2.47206 D23 -0.51347 0.00055 -0.00131 0.06180 0.06043 -0.45303 D24 1.67634 -0.00019 -0.00300 0.03659 0.03350 1.70984 D25 -0.51974 0.00019 -0.00442 0.05866 0.05435 -0.46539 D26 1.48484 0.00080 0.00395 0.06488 0.06880 1.55364 D27 -2.60854 0.00006 0.00226 0.03967 0.04187 -2.56667 D28 2.35651 -0.00020 0.02815 -0.03487 -0.00587 2.35065 D29 -0.85981 0.00218 0.07843 0.05427 0.13257 -0.72724 D30 0.24692 -0.00146 0.03017 -0.06580 -0.03539 0.21153 D31 -2.96940 0.00093 0.08046 0.02334 0.10305 -2.86636 D32 -1.81617 -0.00047 0.03337 -0.04924 -0.01537 -1.83154 D33 1.25070 0.00191 0.08365 0.03990 0.12307 1.37376 D34 0.07441 -0.00249 -0.10843 -0.00212 -0.11082 -0.03642 D35 -3.08948 -0.00167 -0.08319 -0.00384 -0.08751 3.10620 D36 3.13788 -0.00018 -0.05516 0.09023 0.03583 -3.10947 D37 -0.02600 0.00064 -0.02992 0.08851 0.05915 0.03315 D38 0.61595 0.00091 0.07068 -0.05434 0.01666 0.63261 D39 -2.50456 0.00010 0.04708 -0.05259 -0.00539 -2.50995 D40 -1.48538 0.00035 0.07813 -0.07189 0.00629 -1.47909 D41 1.67730 -0.00046 0.05453 -0.07015 -0.01575 1.66154 D42 2.78491 0.00084 0.07186 -0.07404 -0.00189 2.78302 D43 -0.33560 0.00003 0.04826 -0.07230 -0.02394 -0.35954 Item Value Threshold Converged? Maximum Force 0.004256 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.124471 0.001800 NO RMS Displacement 0.036871 0.001200 NO Predicted change in Energy=-1.041483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.686676 0.444285 -0.200485 2 1 0 -5.841201 0.854795 0.816668 3 1 0 -6.690556 0.181015 -0.580879 4 6 0 -5.063304 1.538427 -1.087961 5 1 0 -5.236337 2.520093 -0.604762 6 1 0 -5.594906 1.574687 -2.057942 7 6 0 -4.826551 -0.830192 -0.093507 8 1 0 -5.272822 -1.522937 0.641968 9 1 0 -4.826881 -1.366711 -1.066041 10 6 0 -3.404860 -0.471883 0.260912 11 1 0 -2.934092 -1.066102 1.036789 12 6 0 -3.547056 1.384612 -1.363022 13 1 0 -3.407233 0.880521 -2.343703 14 1 0 -3.092046 2.387637 -1.462433 15 6 0 -2.823733 0.580185 -0.323920 16 1 0 -1.814493 0.898674 -0.079835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107699 0.000000 3 H 1.105344 1.768762 0.000000 4 C 1.540568 2.167968 2.178909 0.000000 5 H 2.162226 2.271462 2.754379 1.107740 0.000000 6 H 2.176321 2.973598 2.307484 1.106697 1.770337 7 C 1.541282 2.167282 2.175910 2.579796 3.413753 8 H 2.179671 2.450955 2.531556 3.522570 4.231047 9 H 2.183607 3.083589 2.470652 2.914824 3.935438 10 C 2.501786 2.829257 3.454082 2.934492 3.613256 11 H 3.374734 3.491357 4.275882 3.978904 4.566816 12 C 2.610302 3.208559 3.455718 1.548653 2.172083 13 H 3.159041 3.989085 3.791710 2.179977 3.009606 14 H 3.478682 3.886098 4.312260 2.178818 2.313251 15 C 2.868823 3.237509 3.895855 2.552972 3.108501 16 H 3.900619 4.125533 4.953996 3.461269 3.822770 6 7 8 9 10 6 H 0.000000 7 C 3.198878 0.000000 8 H 4.121714 1.104526 0.000000 9 H 3.197742 1.110709 1.772165 0.000000 10 C 3.789702 1.508378 2.176971 2.140950 0.000000 11 H 4.861178 2.216895 2.415417 2.845155 1.084759 12 C 2.170883 2.855544 3.930916 3.048922 2.470619 13 H 2.312885 3.162971 4.262777 2.949215 2.934795 14 H 2.698115 3.903446 4.947412 4.154745 3.353301 15 C 3.416909 2.460393 3.369585 2.890285 1.336632 16 H 4.319888 3.472991 4.283135 3.896031 2.126924 11 12 13 14 15 11 H 0.000000 12 C 3.484367 0.000000 13 H 3.929494 1.111482 0.000000 14 H 4.266073 1.105883 1.774085 0.000000 15 C 2.138684 1.500011 2.123722 2.152926 0.000000 16 H 2.522042 2.210086 2.768077 2.400153 1.086084 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 -0.556204 1.300042 0.258688 2 1 0 -0.781257 1.377148 1.340540 3 1 0 -0.859654 2.264796 -0.187353 4 6 0 0.960530 1.097367 0.080387 5 1 0 1.466492 1.410194 1.014854 6 1 0 1.332893 1.773569 -0.712630 7 6 0 -1.407154 0.164674 -0.343286 8 1 0 -2.470020 0.314272 -0.082681 9 1 0 -1.350891 0.199982 -1.452008 10 6 0 -0.895743 -1.174973 0.124700 11 1 0 -1.641258 -1.889323 0.457285 12 6 0 1.400674 -0.348216 -0.258570 13 1 0 1.526855 -0.438629 -1.359159 14 1 0 2.396046 -0.538410 0.184191 15 6 0 0.421296 -1.395987 0.180776 16 1 0 0.840397 -2.331040 0.540790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082507 4.5688480 2.5643767 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 146.3068780872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 0.002189 -0.001953 -0.025971 Ang= 3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.166914591745E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002338194 -0.000644018 -0.000438113 2 1 0.000125827 -0.000487874 0.000177985 3 1 0.000243342 0.000075507 -0.000021844 4 6 0.002585804 -0.000811501 -0.000123164 5 1 -0.000059937 -0.000260315 -0.000583498 6 1 0.000388372 0.000038106 0.000466594 7 6 0.003360108 0.002352804 -0.001423222 8 1 0.000994333 0.000201542 0.000351501 9 1 -0.000422092 0.000085330 0.000443634 10 6 -0.007740910 0.000204726 0.002496109 11 1 0.000890472 -0.000653692 -0.001911140 12 6 -0.003074371 -0.001257994 0.000875998 13 1 0.000014103 0.000507494 -0.000098655 14 1 0.000015082 0.000066988 -0.000298145 15 6 0.000219351 0.000485529 0.000986607 16 1 0.000122322 0.000097370 -0.000900647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740910 RMS 0.001582955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005529681 RMS 0.000860933 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 DE= -6.64D-04 DEPred=-1.04D-03 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D+00 1.0596D+00 Trust test= 6.37D-01 RLast= 3.53D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00406 0.00763 0.00926 0.01373 Eigenvalues --- 0.02664 0.02982 0.03555 0.04416 0.04747 Eigenvalues --- 0.04990 0.05174 0.05802 0.07227 0.08513 Eigenvalues --- 0.08532 0.08742 0.09316 0.09462 0.09908 Eigenvalues --- 0.11541 0.12260 0.12577 0.17419 0.18811 Eigenvalues --- 0.19687 0.25721 0.26663 0.27431 0.31427 Eigenvalues --- 0.32348 0.34138 0.35048 0.36763 0.37108 Eigenvalues --- 0.37165 0.37236 0.37391 0.37510 0.37833 Eigenvalues --- 0.41650 0.65269 RFO step: Lambda=-3.10666867D-04 EMin= 2.24495646D-03 Quartic linear search produced a step of -0.25054. Iteration 1 RMS(Cart)= 0.01384630 RMS(Int)= 0.00034277 Iteration 2 RMS(Cart)= 0.00030687 RMS(Int)= 0.00015420 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09325 -0.00003 -0.00054 -0.00071 -0.00125 2.09200 R2 2.08880 -0.00023 -0.00124 0.00148 0.00023 2.08903 R3 2.91125 -0.00108 -0.00165 -0.00314 -0.00486 2.90639 R4 2.91260 -0.00254 -0.00139 -0.00254 -0.00393 2.90867 R5 2.09333 -0.00048 -0.00113 0.00108 -0.00005 2.09328 R6 2.09135 -0.00059 -0.00020 -0.00170 -0.00190 2.08946 R7 2.92653 -0.00381 -0.00420 -0.00737 -0.01163 2.91490 R8 2.08725 -0.00029 0.00034 -0.00136 -0.00102 2.08623 R9 2.09894 -0.00043 -0.00271 0.00285 0.00014 2.09907 R10 2.85042 -0.00553 -0.00131 -0.01102 -0.01225 2.83817 R11 2.04990 -0.00062 -0.00011 -0.00148 -0.00158 2.04832 R12 2.52587 0.00017 0.00044 0.00583 0.00635 2.53222 R13 2.10040 -0.00014 0.00132 -0.00240 -0.00108 2.09932 R14 2.08982 0.00009 -0.00094 0.00253 0.00160 2.09141 R15 2.83461 -0.00078 0.00306 -0.00777 -0.00472 2.82989 R16 2.05240 -0.00006 0.00060 -0.00148 -0.00088 2.05152 A1 1.85207 0.00010 0.00066 -0.00173 -0.00104 1.85103 A2 1.89887 0.00038 0.00288 0.00173 0.00464 1.90352 A3 1.89712 -0.00043 -0.00239 0.00346 0.00103 1.89814 A4 1.91602 -0.00032 0.00038 -0.00215 -0.00188 1.91414 A5 1.91110 -0.00009 0.00191 -0.00073 0.00110 1.91219 A6 1.98390 0.00035 -0.00322 -0.00057 -0.00363 1.98027 A7 1.89115 0.00028 0.00247 0.00108 0.00353 1.89468 A8 1.91114 0.00008 -0.00001 -0.00137 -0.00146 1.90967 A9 2.01302 -0.00026 -0.00149 0.00183 0.00052 2.01353 A10 1.85277 -0.00016 -0.00234 -0.00269 -0.00500 1.84777 A11 1.89487 0.00003 0.00158 -0.00127 0.00023 1.89510 A12 1.89429 0.00002 -0.00032 0.00201 0.00166 1.89595 A13 1.91703 0.00069 0.00096 0.00502 0.00599 1.92302 A14 1.91610 -0.00026 0.00113 -0.00230 -0.00138 1.91472 A15 1.92396 -0.00014 -0.00850 0.00625 -0.00178 1.92219 A16 1.85455 0.00001 0.00101 -0.00334 -0.00227 1.85228 A17 1.95341 -0.00097 -0.00436 -0.00659 -0.01103 1.94238 A18 1.89733 0.00068 0.01018 0.00054 0.01061 1.90794 A19 2.03418 0.00042 0.00796 0.00360 0.01159 2.04577 A20 2.08742 0.00027 -0.00345 0.00272 0.00014 2.08756 A21 2.15968 -0.00063 -0.00467 -0.00526 -0.00989 2.14979 A22 1.90173 0.00003 -0.00086 0.00580 0.00490 1.90663 A23 1.90574 0.00006 0.00087 -0.00180 -0.00098 1.90476 A24 1.98488 -0.00030 -0.00043 0.00101 0.00080 1.98567 A25 1.85488 -0.00025 -0.00304 -0.00324 -0.00626 1.84861 A26 1.88318 0.00033 -0.00176 0.00462 0.00282 1.88600 A27 1.92866 0.00013 0.00486 -0.00642 -0.00164 1.92701 A28 2.11245 -0.00051 -0.00446 -0.00009 -0.00444 2.10801 A29 2.13707 0.00093 0.00139 0.00210 0.00290 2.13997 A30 2.03366 -0.00042 0.00303 -0.00206 0.00039 2.03405 D1 -0.32235 -0.00016 -0.00282 -0.01679 -0.01960 -0.34195 D2 -2.33597 -0.00017 -0.00139 -0.01346 -0.01481 -2.35078 D3 1.80504 -0.00008 0.00011 -0.01637 -0.01623 1.78881 D4 1.69738 -0.00001 -0.00017 -0.01908 -0.01927 1.67811 D5 -0.31623 -0.00002 0.00126 -0.01575 -0.01449 -0.33072 D6 -2.45841 0.00007 0.00276 -0.01866 -0.01590 -2.47431 D7 -2.43873 -0.00012 0.00031 -0.02208 -0.02183 -2.46056 D8 1.83084 -0.00013 0.00174 -0.01875 -0.01705 1.81379 D9 -0.31134 -0.00003 0.00324 -0.02165 -0.01846 -0.32980 D10 0.91383 -0.00049 0.00644 -0.00802 -0.00156 0.91227 D11 2.94699 -0.00023 0.00890 -0.01049 -0.00163 2.94536 D12 -1.24652 0.00035 0.01681 -0.00738 0.00950 -1.23702 D13 -1.10223 -0.00032 0.00595 -0.00747 -0.00148 -1.10371 D14 0.93093 -0.00006 0.00841 -0.00994 -0.00155 0.92938 D15 3.02060 0.00052 0.01632 -0.00683 0.00957 3.03018 D16 3.03119 -0.00009 0.00631 -0.00370 0.00270 3.03389 D17 -1.21883 0.00018 0.00877 -0.00617 0.00263 -1.21620 D18 0.87084 0.00076 0.01668 -0.00306 0.01376 0.88460 D19 1.68573 0.00006 -0.01492 0.03153 0.01659 1.70232 D20 -2.57843 -0.00019 -0.01854 0.02988 0.01128 -2.56715 D21 -0.41555 -0.00019 -0.01180 0.02085 0.00896 -0.40660 D22 -2.47206 0.00027 -0.01152 0.03322 0.02174 -2.45032 D23 -0.45303 0.00003 -0.01514 0.03157 0.01643 -0.43661 D24 1.70984 0.00003 -0.00839 0.02255 0.01410 1.72394 D25 -0.46539 0.00012 -0.01362 0.03045 0.01684 -0.44854 D26 1.55364 -0.00013 -0.01724 0.02880 0.01153 1.56517 D27 -2.56667 -0.00013 -0.01049 0.01977 0.00921 -2.55746 D28 2.35065 0.00073 0.00147 0.05422 0.05554 2.40619 D29 -0.72724 -0.00042 -0.03321 0.03662 0.00339 -0.72385 D30 0.21153 0.00062 0.00887 0.04791 0.05673 0.26826 D31 -2.86636 -0.00053 -0.02582 0.03031 0.00457 -2.86178 D32 -1.83154 0.00075 0.00385 0.05554 0.05942 -1.77211 D33 1.37376 -0.00040 -0.03083 0.03793 0.00727 1.38103 D34 -0.03642 0.00022 0.02777 -0.04067 -0.01277 -0.04919 D35 3.10620 0.00078 0.02193 0.01770 0.03978 -3.13721 D36 -3.10947 -0.00106 -0.00898 -0.05998 -0.06904 3.10468 D37 0.03315 -0.00050 -0.01482 -0.00161 -0.01649 0.01666 D38 0.63261 0.00029 -0.00417 0.01133 0.00719 0.63980 D39 -2.50995 -0.00024 0.00135 -0.04372 -0.04228 -2.55223 D40 -1.47909 0.00021 -0.00158 0.00007 -0.00155 -1.48063 D41 1.66154 -0.00032 0.00395 -0.05498 -0.05103 1.61052 D42 2.78302 0.00025 0.00047 0.00476 0.00522 2.78824 D43 -0.35954 -0.00029 0.00600 -0.05028 -0.04426 -0.40379 Item Value Threshold Converged? Maximum Force 0.005530 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.059569 0.001800 NO RMS Displacement 0.013879 0.001200 NO Predicted change in Energy=-2.445165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.685654 0.448711 -0.197590 2 1 0 -5.836788 0.861508 0.818427 3 1 0 -6.691618 0.187507 -0.574245 4 6 0 -5.063062 1.533222 -1.092938 5 1 0 -5.246850 2.521994 -0.628629 6 1 0 -5.588818 1.553444 -2.065423 7 6 0 -4.828218 -0.825156 -0.091725 8 1 0 -5.267126 -1.519479 0.645876 9 1 0 -4.834788 -1.362896 -1.063645 10 6 0 -3.414650 -0.468335 0.269095 11 1 0 -2.918839 -1.090517 1.005266 12 6 0 -3.549896 1.386337 -1.353804 13 1 0 -3.394128 0.886641 -2.333682 14 1 0 -3.099202 2.392444 -1.451113 15 6 0 -2.831437 0.591211 -0.307795 16 1 0 -1.811674 0.890471 -0.086226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107038 0.000000 3 H 1.105468 1.767639 0.000000 4 C 1.537996 2.168679 2.175359 0.000000 5 H 2.162601 2.280178 2.745932 1.107714 0.000000 6 H 2.172236 2.976046 2.303381 1.105692 1.766184 7 C 1.539202 2.165740 2.174988 2.572844 3.415689 8 H 2.181828 2.454259 2.536074 3.519105 4.237721 9 H 2.180813 3.081262 2.468011 2.905248 3.930827 10 C 2.493237 2.817269 3.446719 2.928929 3.620074 11 H 3.386939 3.515643 4.285098 3.985494 4.597770 12 C 2.603351 3.197485 3.451858 1.542497 2.166852 13 H 3.163188 3.987858 3.802347 2.177809 3.002359 14 H 3.469748 3.871557 4.305357 2.173315 2.303400 15 C 2.859897 3.220804 3.890369 2.546367 3.108871 16 H 3.900676 4.125625 4.954410 3.463831 3.841419 6 7 8 9 10 6 H 0.000000 7 C 3.183038 0.000000 8 H 4.110655 1.103984 0.000000 9 H 3.174454 1.110781 1.770281 0.000000 10 C 3.776847 1.501895 2.162992 2.143182 0.000000 11 H 4.852674 2.218003 2.414047 2.832921 1.083922 12 C 2.165994 2.849149 3.923183 3.048512 2.468178 13 H 2.309383 3.164369 4.263250 2.957856 2.934421 14 H 2.698052 3.897484 4.939676 4.155113 3.353010 15 C 3.408562 2.457624 3.361113 2.898837 1.339991 16 H 4.315504 3.470294 4.275977 3.895154 2.131229 11 12 13 14 15 11 H 0.000000 12 C 3.478254 0.000000 13 H 3.909428 1.110910 0.000000 14 H 4.265835 1.106727 1.770127 0.000000 15 C 2.135410 1.497513 2.123233 2.150190 0.000000 16 H 2.518229 2.207726 2.748679 2.403450 1.085618 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 -0.503206 1.316763 0.263841 2 1 0 -0.721472 1.396051 1.346249 3 1 0 -0.770570 2.295763 -0.174493 4 6 0 1.000561 1.057071 0.072334 5 1 0 1.531325 1.361811 0.995618 6 1 0 1.387639 1.712823 -0.729361 7 6 0 -1.396596 0.219572 -0.342103 8 1 0 -2.453487 0.400910 -0.079657 9 1 0 -1.342275 0.262187 -1.450737 10 6 0 -0.942915 -1.133514 0.125892 11 1 0 -1.711519 -1.844045 0.407458 12 6 0 1.382859 -0.400796 -0.255948 13 1 0 1.512202 -0.506936 -1.354186 14 1 0 2.370828 -0.625788 0.189183 15 6 0 0.367359 -1.406443 0.191239 16 1 0 0.748953 -2.368692 0.518394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294308 4.5806278 2.5734699 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 146.4389026831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.000156 -0.000337 0.019386 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.185069449097E-02 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436462 -0.001036327 -0.000047045 2 1 0.000168785 -0.000147257 0.000478018 3 1 0.000000976 -0.000036644 0.000097975 4 6 0.000055885 0.000796662 -0.000479541 5 1 -0.000295583 -0.000120565 -0.000093412 6 1 -0.000072925 0.000023311 -0.000381552 7 6 0.000744239 0.000816731 -0.000185056 8 1 -0.000385797 -0.000162197 0.000515591 9 1 0.000237829 0.000119389 0.000385074 10 6 0.000038594 0.002588752 -0.001564188 11 1 -0.000310884 -0.000028961 0.000058901 12 6 -0.000761093 0.001489951 0.000677606 13 1 0.000028220 -0.000125675 -0.000260240 14 1 0.000163809 0.000254283 -0.000332112 15 6 0.000320740 -0.005234530 0.000689834 16 1 -0.000369256 0.000803077 0.000440147 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234530 RMS 0.000982670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775701 RMS 0.000448363 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 DE= -1.82D-04 DEPred=-2.45D-04 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 5.0454D+00 5.1410D-01 Trust test= 7.42D-01 RLast= 1.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00401 0.00764 0.01102 0.01683 Eigenvalues --- 0.02884 0.03069 0.03680 0.04465 0.04740 Eigenvalues --- 0.04977 0.05233 0.05779 0.07213 0.08349 Eigenvalues --- 0.08507 0.08756 0.09274 0.09516 0.10269 Eigenvalues --- 0.11559 0.12210 0.12648 0.17437 0.18603 Eigenvalues --- 0.19609 0.25723 0.27083 0.27713 0.29541 Eigenvalues --- 0.32158 0.34138 0.35618 0.36964 0.37155 Eigenvalues --- 0.37209 0.37341 0.37411 0.37586 0.37928 Eigenvalues --- 0.41549 0.67852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-3.79328668D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80108 0.19892 Iteration 1 RMS(Cart)= 0.00878507 RMS(Int)= 0.00007195 Iteration 2 RMS(Cart)= 0.00007391 RMS(Int)= 0.00004432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09200 0.00036 0.00025 0.00113 0.00138 2.09338 R2 2.08903 -0.00003 -0.00005 0.00023 0.00018 2.08922 R3 2.90639 0.00064 0.00097 0.00147 0.00244 2.90883 R4 2.90867 -0.00083 0.00078 -0.00310 -0.00227 2.90640 R5 2.09328 -0.00010 0.00001 -0.00041 -0.00040 2.09288 R6 2.08946 0.00037 0.00038 0.00035 0.00073 2.09019 R7 2.91490 0.00010 0.00231 -0.00169 0.00059 2.91549 R8 2.08623 0.00060 0.00020 0.00111 0.00131 2.08754 R9 2.09907 -0.00040 -0.00003 -0.00048 -0.00051 2.09856 R10 2.83817 -0.00114 0.00244 -0.00849 -0.00606 2.83211 R11 2.04832 -0.00009 0.00031 -0.00082 -0.00050 2.04782 R12 2.53222 -0.00278 -0.00126 -0.00425 -0.00553 2.52669 R13 2.09932 0.00029 0.00022 0.00013 0.00035 2.09966 R14 2.09141 0.00033 -0.00032 0.00125 0.00094 2.09235 R15 2.82989 0.00148 0.00094 0.00551 0.00645 2.83634 R16 2.05152 -0.00004 0.00018 -0.00059 -0.00042 2.05111 A1 1.85103 0.00009 0.00021 -0.00042 -0.00021 1.85082 A2 1.90352 0.00005 -0.00092 0.00066 -0.00028 1.90323 A3 1.89814 -0.00040 -0.00020 -0.00140 -0.00159 1.89655 A4 1.91414 -0.00003 0.00037 -0.00059 -0.00020 1.91393 A5 1.91219 -0.00009 -0.00022 -0.00080 -0.00103 1.91116 A6 1.98027 0.00036 0.00072 0.00237 0.00310 1.98337 A7 1.89468 -0.00004 -0.00070 -0.00057 -0.00123 1.89345 A8 1.90967 0.00048 0.00029 0.00075 0.00104 1.91071 A9 2.01353 -0.00083 -0.00010 -0.00055 -0.00074 2.01280 A10 1.84777 -0.00017 0.00099 -0.00073 0.00025 1.84802 A11 1.89510 0.00050 -0.00005 0.00133 0.00130 1.89640 A12 1.89595 0.00011 -0.00033 -0.00024 -0.00054 1.89541 A13 1.92302 -0.00030 -0.00119 -0.00002 -0.00122 1.92180 A14 1.91472 0.00020 0.00028 0.00243 0.00275 1.91747 A15 1.92219 0.00017 0.00035 0.00317 0.00349 1.92567 A16 1.85228 0.00009 0.00045 -0.00001 0.00043 1.85271 A17 1.94238 0.00009 0.00219 -0.00320 -0.00098 1.94140 A18 1.90794 -0.00025 -0.00211 -0.00246 -0.00458 1.90336 A19 2.04577 -0.00055 -0.00231 -0.00544 -0.00764 2.03813 A20 2.08756 0.00053 -0.00003 0.00211 0.00209 2.08965 A21 2.14979 0.00001 0.00197 0.00353 0.00561 2.15540 A22 1.90663 -0.00003 -0.00098 -0.00253 -0.00353 1.90309 A23 1.90476 0.00004 0.00020 0.00056 0.00081 1.90557 A24 1.98567 -0.00001 -0.00016 0.00412 0.00392 1.98959 A25 1.84861 -0.00009 0.00125 -0.00242 -0.00118 1.84743 A26 1.88600 -0.00019 -0.00056 0.00092 0.00040 1.88639 A27 1.92701 0.00027 0.00033 -0.00115 -0.00084 1.92618 A28 2.10801 0.00015 0.00088 0.00371 0.00446 2.11247 A29 2.13997 0.00028 -0.00058 0.00442 0.00379 2.14376 A30 2.03405 -0.00040 -0.00008 -0.00711 -0.00724 2.02681 D1 -0.34195 -0.00013 0.00390 -0.00939 -0.00549 -0.34745 D2 -2.35078 -0.00017 0.00295 -0.00861 -0.00568 -2.35646 D3 1.78881 -0.00009 0.00323 -0.00848 -0.00526 1.78355 D4 1.67811 -0.00002 0.00383 -0.00985 -0.00602 1.67209 D5 -0.33072 -0.00006 0.00288 -0.00907 -0.00620 -0.33693 D6 -2.47431 0.00003 0.00316 -0.00894 -0.00579 -2.48009 D7 -2.46056 0.00009 0.00434 -0.00966 -0.00533 -2.46589 D8 1.81379 0.00006 0.00339 -0.00888 -0.00551 1.80828 D9 -0.32980 0.00014 0.00367 -0.00875 -0.00509 -0.33489 D10 0.91227 -0.00009 0.00031 -0.00543 -0.00513 0.90715 D11 2.94536 -0.00003 0.00032 -0.00402 -0.00370 2.94166 D12 -1.23702 -0.00011 -0.00189 -0.00352 -0.00542 -1.24244 D13 -1.10371 0.00008 0.00029 -0.00371 -0.00343 -1.10714 D14 0.92938 0.00013 0.00031 -0.00230 -0.00200 0.92737 D15 3.03018 0.00005 -0.00190 -0.00181 -0.00372 3.02646 D16 3.03389 -0.00007 -0.00054 -0.00402 -0.00457 3.02932 D17 -1.21620 -0.00002 -0.00052 -0.00261 -0.00315 -1.21935 D18 0.88460 -0.00009 -0.00274 -0.00211 -0.00487 0.87973 D19 1.70232 0.00018 -0.00330 0.02482 0.02148 1.72380 D20 -2.56715 0.00008 -0.00224 0.02085 0.01858 -2.54857 D21 -0.40660 0.00045 -0.00178 0.02271 0.02090 -0.38569 D22 -2.45032 -0.00006 -0.00432 0.02471 0.02036 -2.42997 D23 -0.43661 -0.00016 -0.00327 0.02074 0.01745 -0.41915 D24 1.72394 0.00021 -0.00281 0.02260 0.01978 1.74373 D25 -0.44854 0.00006 -0.00335 0.02442 0.02106 -0.42749 D26 1.56517 -0.00004 -0.00229 0.02045 0.01815 1.58332 D27 -2.55746 0.00033 -0.00183 0.02231 0.02048 -2.53698 D28 2.40619 -0.00015 -0.01105 0.02029 0.00915 2.41534 D29 -0.72385 -0.00009 -0.00067 0.00157 0.00091 -0.72294 D30 0.26826 0.00006 -0.01129 0.02030 0.00895 0.27721 D31 -2.86178 0.00012 -0.00091 0.00158 0.00071 -2.86107 D32 -1.77211 0.00005 -0.01182 0.02371 0.01180 -1.76031 D33 1.38103 0.00011 -0.00145 0.00499 0.00357 1.38460 D34 -0.04919 0.00037 0.00254 0.01255 0.01513 -0.03406 D35 -3.13721 -0.00031 -0.00791 -0.01082 -0.01882 3.12716 D36 3.10468 0.00044 0.01373 -0.00728 0.00640 3.11108 D37 0.01666 -0.00024 0.00328 -0.03065 -0.02755 -0.01089 D38 0.63980 -0.00043 -0.00143 -0.02471 -0.02617 0.61363 D39 -2.55223 0.00023 0.00841 -0.00239 0.00590 -2.54633 D40 -1.48063 -0.00025 0.00031 -0.02484 -0.02452 -1.50515 D41 1.61052 0.00041 0.01015 -0.00251 0.00756 1.61808 D42 2.78824 -0.00018 -0.00104 -0.02185 -0.02288 2.76536 D43 -0.40379 0.00048 0.00880 0.00048 0.00920 -0.39460 Item Value Threshold Converged? Maximum Force 0.002776 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.038947 0.001800 NO RMS Displacement 0.008774 0.001200 NO Predicted change in Energy=-6.486106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.684322 0.448817 -0.197943 2 1 0 -5.835511 0.864717 0.817595 3 1 0 -6.690333 0.185133 -0.573026 4 6 0 -5.063940 1.532921 -1.097529 5 1 0 -5.254886 2.522259 -0.637839 6 1 0 -5.586080 1.546293 -2.072516 7 6 0 -4.828167 -0.823952 -0.086130 8 1 0 -5.266509 -1.512397 0.658323 9 1 0 -4.835221 -1.369608 -1.053315 10 6 0 -3.414834 -0.471542 0.266518 11 1 0 -2.922936 -1.100922 0.998796 12 6 0 -3.548953 1.391364 -1.352563 13 1 0 -3.391324 0.907251 -2.340144 14 1 0 -3.098098 2.399313 -1.434474 15 6 0 -2.828652 0.579766 -0.315620 16 1 0 -1.812981 0.887695 -0.088285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107768 0.000000 3 H 1.105566 1.768158 0.000000 4 C 1.539289 2.170143 2.176417 0.000000 5 H 2.162657 2.280978 2.743514 1.107504 0.000000 6 H 2.174425 2.979849 2.306642 1.106078 1.766493 7 C 1.538000 2.164039 2.173242 2.575532 3.418128 8 H 2.180395 2.449450 2.534779 3.521081 4.237761 9 H 2.181583 3.081087 2.467658 2.911862 3.936416 10 C 2.492662 2.819389 3.444554 2.932242 3.628567 11 H 3.385133 3.518475 4.279935 3.989436 4.609121 12 C 2.604102 3.196138 3.454120 1.542811 2.167940 13 H 3.171281 3.993392 3.811512 2.175591 2.996491 14 H 3.467275 3.862672 4.306837 2.174558 2.302494 15 C 2.861092 3.225923 3.890318 2.552723 3.124694 16 H 3.897681 4.123335 4.951477 3.464624 3.849742 6 7 8 9 10 6 H 0.000000 7 C 3.184057 0.000000 8 H 4.112808 1.104677 0.000000 9 H 3.178842 1.110512 1.770905 0.000000 10 C 3.775850 1.498687 2.159998 2.136816 0.000000 11 H 4.851086 2.209905 2.403658 2.817834 1.083657 12 C 2.166154 2.854447 3.927531 3.060557 2.471808 13 H 2.301511 3.184676 4.285069 2.987449 2.948951 14 H 2.706436 3.898796 4.937943 4.167451 3.351941 15 C 3.409438 2.453803 3.356912 2.893194 1.337065 16 H 4.313606 3.467143 4.271384 3.893666 2.130573 11 12 13 14 15 11 H 0.000000 12 C 3.483142 0.000000 13 H 3.924368 1.111093 0.000000 14 H 4.266512 1.107222 1.769879 0.000000 15 C 2.135717 1.500925 2.126628 2.152949 0.000000 16 H 2.523557 2.205829 2.749986 2.397653 1.085398 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 -0.443839 1.337583 0.261474 2 1 0 -0.656669 1.429459 1.344716 3 1 0 -0.669959 2.325968 -0.179252 4 6 0 1.048549 1.013654 0.068448 5 1 0 1.592791 1.304247 0.988189 6 1 0 1.461487 1.645495 -0.740049 7 6 0 -1.386822 0.280472 -0.337478 8 1 0 -2.433467 0.508637 -0.067687 9 1 0 -1.338660 0.316829 -1.446349 10 6 0 -0.993536 -1.089860 0.124669 11 1 0 -1.797922 -1.761843 0.399833 12 6 0 1.367914 -0.462081 -0.248532 13 1 0 1.510865 -0.574640 -1.344627 14 1 0 2.338034 -0.731415 0.212191 15 6 0 0.299760 -1.424079 0.183189 16 1 0 0.641349 -2.396878 0.522406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352139 4.5718040 2.5677948 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 146.4132803035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.000427 0.000333 0.022335 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.190474612802E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126496 -0.000048450 -0.000193663 2 1 0.000205141 -0.000100168 0.000123667 3 1 0.000009134 0.000109949 0.000050006 4 6 0.000259786 -0.000079315 0.000185010 5 1 -0.000242909 -0.000082703 -0.000130344 6 1 -0.000034190 -0.000086371 -0.000072969 7 6 -0.000884932 -0.000215726 -0.000783649 8 1 -0.000465938 -0.000132477 0.000324526 9 1 -0.000281092 -0.000021991 0.000026209 10 6 0.000374786 0.000112189 -0.000427989 11 1 0.000485047 0.000202971 0.000418707 12 6 -0.000173965 0.000076146 0.001042902 13 1 0.000272837 -0.000188825 -0.000008874 14 1 0.000038171 -0.000113479 -0.000075452 15 6 0.000093867 0.000573326 -0.000399872 16 1 0.000217762 -0.000005077 -0.000078216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042902 RMS 0.000316212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326455 RMS 0.000232082 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 DE= -5.41D-05 DEPred=-6.49D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D+00 2.6948D-01 Trust test= 8.33D-01 RLast= 8.98D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00141 0.00459 0.00762 0.01405 0.01671 Eigenvalues --- 0.02733 0.03006 0.03602 0.04471 0.04739 Eigenvalues --- 0.04971 0.05217 0.05787 0.07486 0.08433 Eigenvalues --- 0.08574 0.08885 0.09271 0.09653 0.10292 Eigenvalues --- 0.11563 0.12102 0.12503 0.17445 0.18303 Eigenvalues --- 0.19575 0.26695 0.27585 0.27886 0.32170 Eigenvalues --- 0.33875 0.34877 0.35443 0.36976 0.37114 Eigenvalues --- 0.37167 0.37343 0.37356 0.37669 0.39483 Eigenvalues --- 0.41506 0.68339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-1.08365350D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85167 0.13948 0.00884 Iteration 1 RMS(Cart)= 0.01268340 RMS(Int)= 0.00008712 Iteration 2 RMS(Cart)= 0.00010533 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09338 0.00005 -0.00019 0.00069 0.00050 2.09388 R2 2.08922 -0.00005 -0.00003 0.00061 0.00058 2.08980 R3 2.90883 -0.00018 -0.00032 0.00031 -0.00002 2.90881 R4 2.90640 -0.00033 0.00037 -0.00329 -0.00290 2.90350 R5 2.09288 -0.00009 0.00006 0.00032 0.00038 2.09326 R6 2.09019 0.00008 -0.00009 0.00052 0.00043 2.09062 R7 2.91549 0.00001 0.00001 -0.00157 -0.00158 2.91391 R8 2.08754 0.00049 -0.00019 0.00162 0.00143 2.08897 R9 2.09856 -0.00001 0.00007 0.00014 0.00022 2.09878 R10 2.83211 0.00133 0.00101 -0.00214 -0.00112 2.83099 R11 2.04782 0.00039 0.00009 -0.00004 0.00004 2.04786 R12 2.52669 0.00021 0.00076 -0.00021 0.00056 2.52725 R13 2.09966 0.00013 -0.00004 0.00033 0.00028 2.09995 R14 2.09235 -0.00008 -0.00015 0.00154 0.00139 2.09374 R15 2.83634 -0.00072 -0.00091 -0.00146 -0.00237 2.83397 R16 2.05111 0.00019 0.00007 -0.00010 -0.00003 2.05107 A1 1.85082 0.00005 0.00004 0.00003 0.00007 1.85088 A2 1.90323 -0.00006 0.00000 -0.00005 -0.00003 1.90320 A3 1.89655 0.00001 0.00023 -0.00360 -0.00335 1.89320 A4 1.91393 0.00003 0.00005 0.00084 0.00091 1.91484 A5 1.91116 -0.00013 0.00014 0.00051 0.00066 1.91182 A6 1.98337 0.00010 -0.00043 0.00208 0.00159 1.98495 A7 1.89345 0.00000 0.00015 -0.00080 -0.00061 1.89284 A8 1.91071 -0.00017 -0.00014 -0.00011 -0.00023 1.91049 A9 2.01280 0.00010 0.00010 -0.00008 -0.00008 2.01272 A10 1.84802 -0.00002 0.00001 -0.00118 -0.00119 1.84683 A11 1.89640 -0.00006 -0.00019 0.00305 0.00288 1.89927 A12 1.89541 0.00014 0.00006 -0.00095 -0.00085 1.89456 A13 1.92180 -0.00014 0.00013 -0.00289 -0.00275 1.91905 A14 1.91747 -0.00001 -0.00040 0.00202 0.00164 1.91910 A15 1.92567 -0.00037 -0.00050 -0.00111 -0.00165 1.92403 A16 1.85271 -0.00004 -0.00004 0.00023 0.00018 1.85289 A17 1.94140 0.00036 0.00024 -0.00092 -0.00067 1.94073 A18 1.90336 0.00022 0.00059 0.00284 0.00343 1.90679 A19 2.03813 0.00044 0.00103 0.00158 0.00263 2.04076 A20 2.08965 0.00012 -0.00031 0.00510 0.00476 2.09441 A21 2.15540 -0.00055 -0.00074 -0.00671 -0.00744 2.14797 A22 1.90309 0.00011 0.00048 -0.00158 -0.00109 1.90200 A23 1.90557 0.00002 -0.00011 0.00273 0.00264 1.90821 A24 1.98959 0.00023 -0.00059 0.00431 0.00365 1.99324 A25 1.84743 -0.00001 0.00023 -0.00251 -0.00229 1.84514 A26 1.88639 -0.00024 -0.00008 -0.00442 -0.00448 1.88192 A27 1.92618 -0.00013 0.00014 0.00085 0.00098 1.92716 A28 2.11247 -0.00019 -0.00062 0.00128 0.00064 2.11310 A29 2.14376 0.00013 -0.00059 -0.00049 -0.00104 2.14271 A30 2.02681 0.00006 0.00107 -0.00083 0.00028 2.02709 D1 -0.34745 -0.00023 0.00099 -0.03093 -0.02995 -0.37739 D2 -2.35646 -0.00011 0.00097 -0.02903 -0.02808 -2.38454 D3 1.78355 -0.00024 0.00092 -0.02763 -0.02671 1.75684 D4 1.67209 -0.00019 0.00106 -0.03045 -0.02938 1.64271 D5 -0.33693 -0.00007 0.00105 -0.02855 -0.02751 -0.36444 D6 -2.48009 -0.00019 0.00100 -0.02715 -0.02615 -2.50624 D7 -2.46589 -0.00026 0.00098 -0.02769 -0.02670 -2.49259 D8 1.80828 -0.00014 0.00097 -0.02579 -0.02483 1.78345 D9 -0.33489 -0.00027 0.00092 -0.02439 -0.02346 -0.35835 D10 0.90715 0.00001 0.00077 -0.00016 0.00061 0.90776 D11 2.94166 -0.00013 0.00056 -0.00039 0.00018 2.94185 D12 -1.24244 -0.00010 0.00072 0.00372 0.00444 -1.23800 D13 -1.10714 0.00002 0.00052 0.00151 0.00202 -1.10512 D14 0.92737 -0.00012 0.00031 0.00128 0.00159 0.92897 D15 3.02646 -0.00009 0.00047 0.00540 0.00585 3.03231 D16 3.02932 0.00001 0.00065 -0.00143 -0.00079 3.02853 D17 -1.21935 -0.00013 0.00044 -0.00166 -0.00122 -1.22057 D18 0.87973 -0.00010 0.00060 0.00245 0.00304 0.88277 D19 1.72380 -0.00013 -0.00333 0.02605 0.02271 1.74651 D20 -2.54857 -0.00007 -0.00285 0.02368 0.02082 -2.52775 D21 -0.38569 -0.00005 -0.00318 0.02999 0.02681 -0.35889 D22 -2.42997 -0.00011 -0.00321 0.02730 0.02407 -2.40590 D23 -0.41915 -0.00005 -0.00273 0.02493 0.02218 -0.39697 D24 1.74373 -0.00003 -0.00306 0.03123 0.02817 1.77190 D25 -0.42749 -0.00009 -0.00327 0.02700 0.02373 -0.40376 D26 1.58332 -0.00003 -0.00279 0.02463 0.02184 1.60517 D27 -2.53698 -0.00001 -0.00312 0.03094 0.02783 -2.50915 D28 2.41534 -0.00007 -0.00185 0.00728 0.00541 2.42075 D29 -0.72294 0.00008 -0.00016 0.01308 0.01293 -0.71002 D30 0.27721 0.00011 -0.00183 0.01236 0.01052 0.28773 D31 -2.86107 0.00026 -0.00015 0.01816 0.01803 -2.84304 D32 -1.76031 -0.00018 -0.00228 0.01089 0.00859 -1.75171 D33 1.38460 -0.00003 -0.00059 0.01669 0.01611 1.40070 D34 -0.03406 0.00002 -0.00213 -0.00496 -0.00711 -0.04116 D35 3.12716 -0.00001 0.00244 -0.00262 -0.00019 3.12696 D36 3.11108 0.00018 -0.00034 0.00123 0.00087 3.11195 D37 -0.01089 0.00015 0.00423 0.00357 0.00778 -0.00311 D38 0.61363 -0.00006 0.00382 -0.01642 -0.01264 0.60098 D39 -2.54633 -0.00003 -0.00050 -0.01861 -0.01914 -2.56547 D40 -1.50515 -0.00018 0.00365 -0.01404 -0.01040 -1.51556 D41 1.61808 -0.00015 -0.00067 -0.01623 -0.01689 1.60118 D42 2.76536 0.00004 0.00335 -0.00900 -0.00567 2.75968 D43 -0.39460 0.00007 -0.00097 -0.01118 -0.01216 -0.40676 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.042601 0.001800 NO RMS Displacement 0.012676 0.001200 NO Predicted change in Energy=-2.570240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.681787 0.450088 -0.195911 2 1 0 -5.819758 0.868818 0.820633 3 1 0 -6.693379 0.190272 -0.559406 4 6 0 -5.064965 1.529009 -1.104115 5 1 0 -5.272770 2.522128 -0.659655 6 1 0 -5.578588 1.523749 -2.083951 7 6 0 -4.831994 -0.825243 -0.085884 8 1 0 -5.270011 -1.506690 0.666286 9 1 0 -4.849278 -1.376602 -1.049832 10 6 0 -3.416299 -0.476573 0.258387 11 1 0 -2.918544 -1.107170 0.985677 12 6 0 -3.547438 1.399513 -1.345015 13 1 0 -3.377968 0.925916 -2.335898 14 1 0 -3.099579 2.410500 -1.415000 15 6 0 -2.829215 0.579257 -0.315282 16 1 0 -1.811175 0.880136 -0.089183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108032 0.000000 3 H 1.105872 1.768658 0.000000 4 C 1.539277 2.170304 2.177305 0.000000 5 H 2.162337 2.285582 2.732349 1.107706 0.000000 6 H 2.174417 2.987257 2.311960 1.106306 1.766041 7 C 1.536465 2.160392 2.172613 2.575573 3.424674 8 H 2.177596 2.443170 2.531398 3.520203 4.241403 9 H 2.181525 3.079348 2.469073 2.914112 3.941025 10 C 2.489482 2.811194 3.442778 2.932042 3.644378 11 H 3.384777 3.514088 4.280190 3.990464 4.628315 12 C 2.603323 3.183568 3.460692 1.541977 2.169505 13 H 3.180179 3.991152 3.832630 2.174160 2.991314 14 H 3.463696 3.843724 4.310088 2.176332 2.303425 15 C 2.857988 3.212086 3.891359 2.553990 3.140748 16 H 3.895891 4.110551 4.953074 3.469622 3.873528 6 7 8 9 10 6 H 0.000000 7 C 3.172922 0.000000 8 H 4.103971 1.105435 0.000000 9 H 3.164385 1.110627 1.771722 0.000000 10 C 3.763419 1.498094 2.159576 2.138906 0.000000 11 H 4.839441 2.211113 2.406455 2.818444 1.083681 12 C 2.164955 2.860950 3.931743 3.080379 2.471395 13 H 2.294256 3.200518 4.302384 3.019986 2.949366 14 H 2.716488 3.903569 4.938310 4.187713 3.351973 15 C 3.402838 2.456903 3.357400 2.906132 1.337363 16 H 4.311234 3.468959 4.269802 3.904585 2.130231 11 12 13 14 15 11 H 0.000000 12 C 3.480100 0.000000 13 H 3.921400 1.111244 0.000000 14 H 4.262632 1.107958 1.769051 0.000000 15 C 2.131786 1.499671 2.122308 2.153120 0.000000 16 H 2.516142 2.204876 2.739465 2.399956 1.085382 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 -0.479766 1.321873 0.265378 2 1 0 -0.688010 1.395254 1.351188 3 1 0 -0.738193 2.308194 -0.162804 4 6 0 1.019981 1.043218 0.059268 5 1 0 1.564942 1.367937 0.967336 6 1 0 1.402585 1.675269 -0.764163 7 6 0 -1.396899 0.244976 -0.334526 8 1 0 -2.447032 0.443887 -0.052316 9 1 0 -1.360750 0.291190 -1.443601 10 6 0 -0.962998 -1.115780 0.117535 11 1 0 -1.744947 -1.815113 0.389295 12 6 0 1.382842 -0.425232 -0.240199 13 1 0 1.539709 -0.542858 -1.334008 14 1 0 2.356706 -0.665684 0.230272 15 6 0 0.338788 -1.415145 0.182927 16 1 0 0.703309 -2.381536 0.516495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374566 4.5723711 2.5654910 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 146.4112694598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.000120 -0.000471 -0.013779 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.194065687401E-02 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486983 0.000690986 -0.000005753 2 1 0.000043940 0.000156664 0.000062554 3 1 0.000148172 0.000262543 -0.000002359 4 6 -0.000286471 -0.000113937 0.000186834 5 1 -0.000059736 -0.000179150 -0.000158386 6 1 -0.000090447 -0.000130921 -0.000017277 7 6 -0.000652337 -0.000877863 -0.000771044 8 1 -0.000225024 -0.000223053 0.000101080 9 1 -0.000063260 0.000093476 0.000157503 10 6 0.001190828 0.000575589 0.000102206 11 1 0.000223179 -0.000323024 0.000424841 12 6 0.000211325 0.000564085 0.000282264 13 1 0.000212077 -0.000105312 -0.000315209 14 1 -0.000253447 -0.000356854 0.000167186 15 6 -0.000132586 -0.000148201 -0.000246214 16 1 0.000220772 0.000114972 0.000031775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190828 RMS 0.000355498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450656 RMS 0.000224823 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -3.59D-05 DEPred=-2.57D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D+00 3.5984D-01 Trust test= 1.40D+00 RLast= 1.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00041 0.00437 0.00781 0.01643 0.01672 Eigenvalues --- 0.02972 0.03105 0.03571 0.04511 0.04738 Eigenvalues --- 0.04971 0.05256 0.05793 0.07513 0.08469 Eigenvalues --- 0.08778 0.08897 0.09276 0.09799 0.10290 Eigenvalues --- 0.11584 0.12401 0.12632 0.17600 0.19024 Eigenvalues --- 0.19541 0.27335 0.27586 0.30078 0.32454 Eigenvalues --- 0.34237 0.35325 0.36781 0.36898 0.37133 Eigenvalues --- 0.37283 0.37334 0.37440 0.37675 0.40488 Eigenvalues --- 0.45358 0.72519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-8.77921813D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81021 -0.54182 -0.20728 -0.06111 Iteration 1 RMS(Cart)= 0.04885982 RMS(Int)= 0.00127515 Iteration 2 RMS(Cart)= 0.00155595 RMS(Int)= 0.00036813 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00036813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09388 0.00011 0.00070 0.00164 0.00234 2.09621 R2 2.08980 -0.00020 0.00053 0.00013 0.00066 2.09046 R3 2.90881 -0.00040 0.00034 -0.00159 -0.00145 2.90736 R4 2.90350 0.00080 -0.00320 -0.00147 -0.00444 2.89906 R5 2.09326 -0.00021 0.00020 -0.00035 -0.00016 2.09310 R6 2.09062 0.00006 0.00043 0.00075 0.00118 2.09180 R7 2.91391 0.00028 -0.00183 -0.00012 -0.00230 2.91161 R8 2.08897 0.00030 0.00145 0.00248 0.00393 2.09290 R9 2.09878 -0.00018 0.00005 0.00015 0.00020 2.09898 R10 2.83099 0.00145 -0.00328 0.00134 -0.00171 2.82928 R11 2.04786 0.00058 -0.00019 0.00240 0.00221 2.05007 R12 2.52725 0.00010 -0.00064 -0.00216 -0.00264 2.52461 R13 2.09995 0.00036 0.00026 0.00101 0.00127 2.10121 R14 2.09374 -0.00044 0.00148 0.00065 0.00213 2.09587 R15 2.83397 0.00008 -0.00048 0.00006 -0.00047 2.83350 R16 2.05107 0.00025 -0.00019 0.00100 0.00081 2.05188 A1 1.85088 0.00000 -0.00007 0.00056 0.00033 1.85121 A2 1.90320 -0.00003 0.00018 -0.00008 0.00033 1.90353 A3 1.89320 0.00016 -0.00308 -0.00021 -0.00293 1.89027 A4 1.91484 -0.00012 0.00057 -0.00198 -0.00099 1.91385 A5 1.91182 0.00011 0.00033 0.00166 0.00229 1.91412 A6 1.98495 -0.00011 0.00190 0.00009 0.00090 1.98586 A7 1.89284 -0.00006 -0.00061 -0.00189 -0.00189 1.89095 A8 1.91049 -0.00015 0.00001 -0.00193 -0.00149 1.90900 A9 2.01272 0.00019 -0.00023 0.00144 -0.00053 2.01219 A10 1.84683 0.00002 -0.00120 -0.00149 -0.00295 1.84387 A11 1.89927 -0.00008 0.00269 0.00293 0.00612 1.90539 A12 1.89456 0.00007 -0.00073 0.00071 0.00054 1.89510 A13 1.91905 0.00000 -0.00219 -0.00250 -0.00456 1.91449 A14 1.91910 -0.00002 0.00198 0.00214 0.00420 1.92330 A15 1.92403 -0.00011 -0.00051 0.00143 0.00051 1.92454 A16 1.85289 -0.00005 0.00012 -0.00052 -0.00044 1.85246 A17 1.94073 0.00011 -0.00148 -0.00071 -0.00199 1.93874 A18 1.90679 0.00007 0.00220 0.00014 0.00236 1.90914 A19 2.04076 0.00008 0.00079 0.00084 0.00185 2.04261 A20 2.09441 -0.00023 0.00443 0.00567 0.00954 2.10395 A21 2.14797 0.00015 -0.00512 -0.00647 -0.01137 2.13660 A22 1.90200 0.00009 -0.00153 -0.00040 -0.00172 1.90028 A23 1.90821 -0.00015 0.00230 0.00030 0.00322 1.91143 A24 1.99324 0.00019 0.00406 0.01019 0.01274 2.00598 A25 1.84514 0.00003 -0.00256 -0.00258 -0.00535 1.83979 A26 1.88192 -0.00014 -0.00335 -0.00413 -0.00694 1.87498 A27 1.92716 -0.00004 0.00047 -0.00436 -0.00360 1.92356 A28 2.11310 0.00001 0.00144 0.00733 0.00796 2.12106 A29 2.14271 0.00004 0.00035 -0.00224 -0.00153 2.14118 A30 2.02709 -0.00006 -0.00169 -0.00521 -0.00655 2.02053 D1 -0.37739 -0.00003 -0.02693 -0.06751 -0.09444 -0.47184 D2 -2.38454 0.00006 -0.02518 -0.06369 -0.08913 -2.47367 D3 1.75684 -0.00006 -0.02405 -0.06415 -0.08828 1.66856 D4 1.64271 -0.00012 -0.02660 -0.06799 -0.09442 1.54829 D5 -0.36444 -0.00003 -0.02484 -0.06417 -0.08910 -0.45354 D6 -2.50624 -0.00015 -0.02371 -0.06462 -0.08826 -2.59450 D7 -2.49259 -0.00014 -0.02439 -0.06725 -0.09153 -2.58412 D8 1.78345 -0.00006 -0.02264 -0.06343 -0.08621 1.69724 D9 -0.35835 -0.00017 -0.02151 -0.06388 -0.08537 -0.44372 D10 0.90776 0.00011 -0.00097 0.00897 0.00805 0.91582 D11 2.94185 0.00004 -0.00095 0.00813 0.00730 2.94915 D12 -1.23800 0.00005 0.00272 0.01060 0.01327 -1.22473 D13 -1.10512 -0.00004 0.00063 0.00753 0.00805 -1.09707 D14 0.92897 -0.00011 0.00066 0.00669 0.00730 0.93626 D15 3.03231 -0.00010 0.00433 0.00915 0.01327 3.04557 D16 3.02853 0.00011 -0.00170 0.00878 0.00696 3.03549 D17 -1.22057 0.00004 -0.00167 0.00794 0.00620 -1.21437 D18 0.88277 0.00005 0.00200 0.01040 0.01217 0.89494 D19 1.74651 0.00004 0.02518 0.08133 0.10625 1.85275 D20 -2.52775 0.00005 0.02254 0.07820 0.10068 -2.42708 D21 -0.35889 0.00002 0.02788 0.08014 0.10792 -0.25096 D22 -2.40590 0.00002 0.02629 0.08213 0.10813 -2.29776 D23 -0.39697 0.00003 0.02366 0.07900 0.10256 -0.29441 D24 1.77190 0.00000 0.02900 0.08093 0.10981 1.88171 D25 -0.40376 0.00004 0.02591 0.08229 0.10816 -0.29560 D26 1.60517 0.00005 0.02327 0.07916 0.10259 1.70775 D27 -2.50915 0.00003 0.02861 0.08109 0.10983 -2.39932 D28 2.42075 0.00000 0.01023 0.03295 0.04321 2.46396 D29 -0.71002 0.00003 0.01092 0.02956 0.04063 -0.66939 D30 0.28773 0.00000 0.01439 0.03563 0.04998 0.33771 D31 -2.84304 0.00004 0.01508 0.03224 0.04740 -2.79564 D32 -1.75171 -0.00005 0.01376 0.03659 0.05025 -1.70147 D33 1.40070 -0.00001 0.01445 0.03320 0.04766 1.44837 D34 -0.04116 0.00001 -0.00248 -0.01076 -0.01336 -0.05452 D35 3.12696 -0.00005 -0.00278 -0.00484 -0.00790 3.11906 D36 3.11195 0.00005 -0.00180 -0.01442 -0.01618 3.09577 D37 -0.00311 -0.00001 -0.00210 -0.00849 -0.01073 -0.01384 D38 0.60098 0.00001 -0.01683 -0.04471 -0.06199 0.53899 D39 -2.56547 0.00007 -0.01650 -0.05023 -0.06703 -2.63249 D40 -1.51556 -0.00013 -0.01510 -0.04783 -0.06301 -1.57857 D41 1.60118 -0.00008 -0.01478 -0.05336 -0.06806 1.53313 D42 2.75968 -0.00007 -0.01042 -0.04013 -0.05095 2.70873 D43 -0.40676 -0.00002 -0.01009 -0.04566 -0.05599 -0.46276 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.167772 0.001800 NO RMS Displacement 0.048751 0.001200 NO Predicted change in Energy=-5.206470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.675719 0.459258 -0.186156 2 1 0 -5.775120 0.897429 0.828043 3 1 0 -6.702555 0.211159 -0.514457 4 6 0 -5.070358 1.511671 -1.131126 5 1 0 -5.333523 2.516928 -0.747679 6 1 0 -5.553582 1.434977 -2.124056 7 6 0 -4.844040 -0.825204 -0.076689 8 1 0 -5.279096 -1.486627 0.697804 9 1 0 -4.889749 -1.394023 -1.029620 10 6 0 -3.417869 -0.494502 0.236752 11 1 0 -2.901320 -1.148315 0.931450 12 6 0 -3.543643 1.425970 -1.320174 13 1 0 -3.328807 1.008847 -2.328244 14 1 0 -3.113076 2.448048 -1.326219 15 6 0 -2.829723 0.569008 -0.318074 16 1 0 -1.804568 0.852483 -0.099707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109268 0.000000 3 H 1.106222 1.770144 0.000000 4 C 1.538507 2.170790 2.176162 0.000000 5 H 2.160189 2.302322 2.691694 1.107623 0.000000 6 H 2.173108 3.008808 2.325657 1.106931 1.764499 7 C 1.534117 2.157062 2.172502 2.573721 3.443787 8 H 2.173744 2.438591 2.525527 3.518288 4.256858 9 H 2.182620 3.079862 2.475534 2.913071 3.946134 10 C 2.487247 2.800667 3.442592 2.937098 3.702371 11 H 3.395677 3.529092 4.288147 4.004307 4.708407 12 C 2.601207 3.142242 3.479033 1.540760 2.172927 13 H 3.224684 3.994873 3.912583 2.172308 2.965026 14 H 3.438338 3.759222 4.306622 2.178489 2.295613 15 C 2.851165 3.177548 3.894285 2.563223 3.201245 16 H 3.892031 4.077747 4.957175 3.487654 3.955220 6 7 8 9 10 6 H 0.000000 7 C 3.131066 0.000000 8 H 4.071118 1.107517 0.000000 9 H 3.105110 1.110730 1.773177 0.000000 10 C 3.722576 1.497189 2.158945 2.139922 0.000000 11 H 4.800417 2.212443 2.413060 2.803572 1.084850 12 C 2.164754 2.881852 3.945536 3.138278 2.475490 13 H 2.274401 3.275542 4.380409 3.145910 2.974424 14 H 2.760240 3.907907 4.926457 4.243354 3.345800 15 C 3.380958 2.461619 3.355156 2.933172 1.335965 16 H 4.300278 3.471822 4.263777 3.928087 2.128453 11 12 13 14 15 11 H 0.000000 12 C 3.479847 0.000000 13 H 3.932137 1.111914 0.000000 14 H 4.251557 1.109084 1.766888 0.000000 15 C 2.125003 1.499423 2.117387 2.151148 0.000000 16 H 2.503866 2.200638 2.704465 2.400490 1.085810 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 -0.476147 1.315134 0.279137 2 1 0 -0.654410 1.356458 1.373207 3 1 0 -0.749438 2.312580 -0.113470 4 6 0 1.017480 1.049627 0.023034 5 1 0 1.593768 1.441123 0.884110 6 1 0 1.350609 1.639739 -0.852231 7 6 0 -1.405211 0.251797 -0.320587 8 1 0 -2.448766 0.447399 -0.005425 9 1 0 -1.399776 0.319087 -1.429263 10 6 0 -0.964282 -1.116886 0.096382 11 1 0 -1.742412 -1.835169 0.331929 12 6 0 1.393410 -0.426561 -0.208236 13 1 0 1.612459 -0.577132 -1.287911 14 1 0 2.341884 -0.654445 0.319527 15 6 0 0.335169 -1.416275 0.177591 16 1 0 0.693567 -2.390648 0.495606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6444915 4.5639578 2.5533414 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 146.3564588969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000232 -0.001001 -0.000308 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.204326279260E-02 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212114 0.001771267 0.000690190 2 1 -0.000026592 0.000254424 -0.000365388 3 1 0.000250670 0.000311792 0.000023119 4 6 -0.000900523 -0.000602260 0.000126765 5 1 0.000303593 -0.000075644 -0.000183833 6 1 0.000016533 -0.000284477 0.000098006 7 6 -0.000648884 -0.002125478 -0.000466297 8 1 0.000282794 -0.000081403 -0.000473073 9 1 0.000044656 0.000316210 0.000242941 10 6 0.001764749 -0.000825849 0.001167243 11 1 -0.000533347 -0.000518823 0.000613226 12 6 0.001149155 0.001212006 -0.000358698 13 1 0.000092332 0.000011899 -0.000403430 14 1 -0.000672584 -0.000601412 0.000485160 15 6 -0.000278679 0.001271964 -0.001241188 16 1 0.000368240 -0.000034218 0.000045256 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125478 RMS 0.000737178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001966083 RMS 0.000420241 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -1.03D-04 DEPred=-5.21D-05 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D+00 1.3812D+00 Trust test= 1.97D+00 RLast= 4.60D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- -0.64615 0.00001 0.00443 0.01302 0.01687 Eigenvalues --- 0.01752 0.03011 0.03317 0.03547 0.04487 Eigenvalues --- 0.04754 0.04978 0.05499 0.05831 0.07555 Eigenvalues --- 0.08590 0.08861 0.09014 0.09346 0.10086 Eigenvalues --- 0.10359 0.11645 0.12411 0.17112 0.17664 Eigenvalues --- 0.19271 0.21748 0.27444 0.28751 0.31568 Eigenvalues --- 0.32645 0.34700 0.36080 0.36545 0.36982 Eigenvalues --- 0.37144 0.37262 0.37349 0.37695 0.39710 Eigenvalues --- 0.43751 0.53891 Eigenvalue 2 is 1.27D-05 Eigenvector: D27 D24 D25 D21 D22 1 -0.23881 -0.23732 -0.23469 -0.23357 -0.23319 D19 D26 D23 D20 D1 1 -0.22945 -0.22328 -0.22178 -0.21804 0.20444 Use linear search instead of GDIIS. RFO step: Lambda=-6.46163600D-01 EMin=-6.46149788D-01 I= 1 Eig= -6.46D-01 Dot1= -1.79D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.79D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.58D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06968153 RMS(Int)= 0.01156018 Iteration 2 RMS(Cart)= 0.01330591 RMS(Int)= 0.00120996 Iteration 3 RMS(Cart)= 0.00007550 RMS(Int)= 0.00120859 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00120859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09621 -0.00023 0.00000 -0.08470 -0.08470 2.01151 R2 2.09046 -0.00031 0.00000 -0.01626 -0.01626 2.07420 R3 2.90736 -0.00042 0.00000 0.00027 0.00078 2.90814 R4 2.89906 0.00197 0.00000 0.19343 0.19346 3.09252 R5 2.09310 -0.00020 0.00000 0.01322 0.01322 2.10632 R6 2.09180 -0.00008 0.00000 -0.03078 -0.03078 2.06102 R7 2.91161 0.00050 0.00000 0.03127 0.03142 2.94303 R8 2.09290 -0.00039 0.00000 -0.15463 -0.15463 1.93827 R9 2.09898 -0.00037 0.00000 -0.02634 -0.02634 2.07264 R10 2.82928 0.00146 0.00000 -0.04867 -0.04848 2.78080 R11 2.05007 0.00045 0.00000 -0.05597 -0.05597 1.99410 R12 2.52461 0.00186 0.00000 0.30556 0.30521 2.82982 R13 2.10121 0.00038 0.00000 -0.01602 -0.01602 2.08520 R14 2.09587 -0.00082 0.00000 -0.06073 -0.06073 2.03513 R15 2.83350 0.00024 0.00000 -0.01779 -0.01833 2.81517 R16 2.05188 0.00035 0.00000 0.01127 0.01127 2.06315 A1 1.85121 -0.00006 0.00000 -0.01216 -0.01278 1.83843 A2 1.90353 -0.00005 0.00000 -0.00469 -0.00337 1.90015 A3 1.89027 0.00038 0.00000 0.05451 0.05475 1.94502 A4 1.91385 -0.00015 0.00000 0.00866 0.00850 1.92235 A5 1.91412 0.00021 0.00000 0.00966 0.00910 1.92322 A6 1.98586 -0.00031 0.00000 -0.05293 -0.05341 1.93245 A7 1.89095 -0.00009 0.00000 0.00905 0.01213 1.90308 A8 1.90900 -0.00025 0.00000 -0.01689 -0.01636 1.89264 A9 2.01219 0.00067 0.00000 0.10159 0.10229 2.11448 A10 1.84387 0.00017 0.00000 0.03905 0.03653 1.88041 A11 1.90539 -0.00045 0.00000 -0.09789 -0.09896 1.80643 A12 1.89510 -0.00009 0.00000 -0.03934 -0.04036 1.85474 A13 1.91449 0.00023 0.00000 0.05414 0.05478 1.96927 A14 1.92330 -0.00004 0.00000 -0.00594 -0.00725 1.91605 A15 1.92454 -0.00006 0.00000 0.00791 0.00941 1.93394 A16 1.85246 -0.00008 0.00000 -0.00342 -0.00380 1.84866 A17 1.93874 -0.00014 0.00000 -0.05948 -0.06029 1.87845 A18 1.90914 0.00009 0.00000 0.00614 0.00588 1.91502 A19 2.04261 -0.00049 0.00000 -0.15546 -0.15549 1.88712 A20 2.10395 -0.00063 0.00000 -0.07158 -0.07153 2.03242 A21 2.13660 0.00112 0.00000 0.22684 0.22647 2.36307 A22 1.90028 0.00009 0.00000 -0.00414 -0.00246 1.89782 A23 1.91143 -0.00031 0.00000 -0.03945 -0.03853 1.87290 A24 2.00598 -0.00009 0.00000 -0.07524 -0.07699 1.92899 A25 1.83979 0.00013 0.00000 0.03241 0.03032 1.87011 A26 1.87498 0.00002 0.00000 0.04043 0.03958 1.91455 A27 1.92356 0.00018 0.00000 0.05615 0.05337 1.97693 A28 2.12106 0.00022 0.00000 0.05678 0.05622 2.17729 A29 2.14118 -0.00019 0.00000 -0.07482 -0.07459 2.06659 A30 2.02053 -0.00002 0.00000 0.01768 0.01797 2.03850 D1 -0.47184 0.00018 0.00000 0.05550 0.05489 -0.41694 D2 -2.47367 0.00015 0.00000 0.01328 0.01375 -2.45991 D3 1.66856 -0.00001 0.00000 0.00530 0.00562 1.67418 D4 1.54829 0.00000 0.00000 0.04310 0.04237 1.59067 D5 -0.45354 -0.00003 0.00000 0.00089 0.00123 -0.45230 D6 -2.59450 -0.00019 0.00000 -0.00710 -0.00690 -2.60140 D7 -2.58412 -0.00006 0.00000 0.02443 0.02317 -2.56095 D8 1.69724 -0.00009 0.00000 -0.01779 -0.01797 1.67927 D9 -0.44372 -0.00025 0.00000 -0.02578 -0.02611 -0.46983 D10 0.91582 0.00015 0.00000 0.00841 0.00912 0.92493 D11 2.94915 0.00017 0.00000 0.03270 0.03327 2.98242 D12 -1.22473 0.00021 0.00000 0.04164 0.04198 -1.18275 D13 -1.09707 -0.00010 0.00000 -0.01240 -0.01238 -1.10945 D14 0.93626 -0.00008 0.00000 0.01190 0.01177 0.94803 D15 3.04557 -0.00004 0.00000 0.02083 0.02048 3.06605 D16 3.03549 0.00016 0.00000 0.00683 0.00719 3.04267 D17 -1.21437 0.00018 0.00000 0.03112 0.03134 -1.18303 D18 0.89494 0.00022 0.00000 0.04006 0.04005 0.93499 D19 1.85275 0.00016 0.00000 0.02643 0.02734 1.88009 D20 -2.42708 0.00020 0.00000 0.04144 0.04132 -2.38576 D21 -0.25096 0.00013 0.00000 0.02780 0.02858 -0.22239 D22 -2.29776 0.00017 0.00000 0.03419 0.03248 -2.26528 D23 -0.29441 0.00021 0.00000 0.04920 0.04646 -0.24795 D24 1.88171 0.00014 0.00000 0.03556 0.03372 1.91543 D25 -0.29560 0.00008 0.00000 0.00739 0.00880 -0.28680 D26 1.70775 0.00013 0.00000 0.02240 0.02278 1.73053 D27 -2.39932 0.00005 0.00000 0.00876 0.01004 -2.38928 D28 2.46396 -0.00010 0.00000 -0.04442 -0.04129 2.42268 D29 -0.66939 -0.00001 0.00000 -0.01813 -0.01867 -0.68806 D30 0.33771 -0.00025 0.00000 -0.07828 -0.07573 0.26199 D31 -2.79564 -0.00016 0.00000 -0.05199 -0.05310 -2.84875 D32 -1.70147 -0.00013 0.00000 -0.04279 -0.04042 -1.74188 D33 1.44837 -0.00004 0.00000 -0.01650 -0.01780 1.43057 D34 -0.05452 -0.00003 0.00000 -0.01416 -0.01404 -0.06856 D35 3.11906 -0.00006 0.00000 -0.00052 -0.00147 3.11759 D36 3.09577 0.00007 0.00000 0.01553 0.01904 3.11480 D37 -0.01384 0.00005 0.00000 0.02917 0.03161 0.01778 D38 0.53899 0.00005 0.00000 0.00658 0.00743 0.54642 D39 -2.63249 0.00007 0.00000 -0.00785 -0.00659 -2.63909 D40 -1.57857 -0.00002 0.00000 0.03109 0.03254 -1.54603 D41 1.53313 0.00000 0.00000 0.01666 0.01852 1.55165 D42 2.70873 -0.00028 0.00000 -0.05802 -0.06004 2.64869 D43 -0.46276 -0.00026 0.00000 -0.07245 -0.07406 -0.53682 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.347865 0.001800 NO RMS Displacement 0.077360 0.001200 NO Predicted change in Energy=-1.179450D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.704575 0.487649 -0.149179 2 1 0 -5.814244 0.951114 0.802777 3 1 0 -6.725508 0.254003 -0.477613 4 6 0 -5.052319 1.489446 -1.118323 5 1 0 -5.249713 2.525447 -0.757612 6 1 0 -5.525025 1.382022 -2.095314 7 6 0 -4.816018 -0.882907 -0.048457 8 1 0 -5.170787 -1.536179 0.658235 9 1 0 -4.855317 -1.421749 -1.002952 10 6 0 -3.417576 -0.575460 0.291027 11 1 0 -3.085402 -1.290114 0.992773 12 6 0 -3.516020 1.479845 -1.373549 13 1 0 -3.327093 1.079037 -2.384111 14 1 0 -3.184405 2.504461 -1.371201 15 6 0 -2.823598 0.634842 -0.360736 16 1 0 -1.795148 0.905652 -0.113918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064447 0.000000 3 H 1.097617 1.719234 0.000000 4 C 1.538920 2.135640 2.176325 0.000000 5 H 2.174790 2.287365 2.723202 1.114619 0.000000 6 H 2.149322 2.944192 2.308797 1.090643 1.781198 7 C 1.636491 2.254925 2.263381 2.613142 3.508258 8 H 2.243374 2.573238 2.629080 3.510641 4.302053 9 H 2.257426 3.132200 2.565491 2.920133 3.974431 10 C 2.560146 2.887271 3.495888 2.987053 3.751265 11 H 3.365198 3.536351 4.218614 4.006425 4.722986 12 C 2.696908 3.209017 3.550522 1.557385 2.116212 13 H 3.316185 4.044570 3.983045 2.178775 2.904147 14 H 3.451395 3.749016 4.289811 2.140866 2.154630 15 C 2.892482 3.224555 3.922194 2.504294 3.101279 16 H 3.931869 4.122564 4.986519 3.458151 3.869379 6 7 8 9 10 6 H 0.000000 7 C 3.134042 0.000000 8 H 4.027830 1.025690 0.000000 9 H 3.082677 1.096793 1.694745 0.000000 10 C 3.737338 1.471534 2.032627 2.111323 0.000000 11 H 4.756926 2.060341 2.126333 2.670738 1.055233 12 C 2.136964 3.004740 3.995348 3.217189 2.646655 13 H 2.237433 3.394319 4.415251 3.239908 3.146730 14 H 2.694942 3.985734 4.938735 4.282836 3.507603 15 C 3.296172 2.524048 3.355731 2.961400 1.497476 16 H 4.250275 3.511251 4.237181 3.946114 2.233819 11 12 13 14 15 11 H 0.000000 12 C 3.668458 0.000000 13 H 4.132147 1.103438 0.000000 14 H 4.471797 1.076946 1.754474 0.000000 15 C 2.367696 1.489721 2.131869 2.155620 0.000000 16 H 2.776853 2.208567 2.744211 2.463124 1.091772 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 -0.474216 1.355546 0.301385 2 1 0 -0.603442 1.436914 1.354821 3 1 0 -0.731720 2.344205 -0.099873 4 6 0 1.000439 1.030760 0.004427 5 1 0 1.628314 1.379424 0.856825 6 1 0 1.304685 1.588224 -0.882236 7 6 0 -1.458248 0.213598 -0.335591 8 1 0 -2.442104 0.347660 -0.078498 9 1 0 -1.424040 0.263041 -1.430735 10 6 0 -1.059366 -1.129744 0.113560 11 1 0 -1.935118 -1.675839 0.333460 12 6 0 1.473063 -0.436250 -0.219083 13 1 0 1.702247 -0.575627 -1.289421 14 1 0 2.395636 -0.561652 0.322161 15 6 0 0.411956 -1.395836 0.196267 16 1 0 0.743776 -2.374791 0.547706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374111 4.2312641 2.4550031 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 145.1360275565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006408 -0.000895 -0.001297 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.440826865364E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0021 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 0.033214723 -0.034593406 -0.017238399 2 1 0.002484892 0.001820212 0.019629661 3 1 0.000657805 -0.004537322 -0.002312485 4 6 0.000941367 0.008491024 -0.001291329 5 1 -0.006352137 -0.003129360 -0.000018510 6 1 -0.006051215 0.000513425 -0.006743288 7 6 -0.021654896 0.055768117 -0.027843353 8 1 -0.026611713 -0.022532447 0.027902551 9 1 -0.003608617 0.001643114 -0.008172444 10 6 0.042634046 0.124254195 -0.072322230 11 1 0.026763652 0.006563491 0.006128871 12 6 -0.018143169 -0.030711773 0.019427826 13 1 0.002357418 -0.001928271 -0.002508913 14 1 0.009613953 0.011769795 0.000945431 15 6 -0.029076179 -0.109992697 0.064235265 16 1 -0.007169931 -0.003398099 0.000181348 ------------------------------------------------------------------- Cartesian Forces: Max 0.124254195 RMS 0.032904872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144676068 RMS 0.018579786 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 31 30 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98409. Iteration 1 RMS(Cart)= 0.06652569 RMS(Int)= 0.01159875 Iteration 2 RMS(Cart)= 0.01647850 RMS(Int)= 0.00006966 Iteration 3 RMS(Cart)= 0.00008739 RMS(Int)= 0.00001883 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01151 0.01809 0.08335 0.00000 0.08335 2.09487 R2 2.07420 0.00105 0.01600 0.00000 0.01600 2.09020 R3 2.90814 -0.01283 -0.00077 0.00000 -0.00077 2.90736 R4 3.09252 -0.05153 -0.19038 0.00000 -0.19038 2.90214 R5 2.10632 -0.00179 -0.01301 0.00000 -0.01301 2.09332 R6 2.06102 0.00861 0.03029 0.00000 0.03029 2.09131 R7 2.94303 -0.00189 -0.03092 0.00000 -0.03092 2.91211 R8 1.93827 0.04278 0.15217 0.00000 0.15217 2.09044 R9 2.07264 0.00643 0.02592 0.00000 0.02592 2.09856 R10 2.78080 0.02832 0.04771 0.00000 0.04771 2.82850 R11 1.99410 0.00806 0.05508 0.00000 0.05508 2.04918 R12 2.82982 -0.14468 -0.30036 0.00000 -0.30035 2.52947 R13 2.08520 0.00340 0.01576 0.00000 0.01576 2.10096 R14 2.03513 0.01416 0.05977 0.00000 0.05977 2.09490 R15 2.81517 -0.00460 0.01804 0.00000 0.01805 2.83321 R16 2.06315 -0.00756 -0.01109 0.00000 -0.01109 2.05206 A1 1.83843 0.00190 0.01257 0.00000 0.01258 1.85102 A2 1.90015 0.00344 0.00332 0.00000 0.00330 1.90345 A3 1.94502 -0.00390 -0.05388 0.00000 -0.05388 1.89114 A4 1.92235 0.00259 -0.00836 0.00000 -0.00836 1.91399 A5 1.92322 -0.00204 -0.00896 0.00000 -0.00895 1.91427 A6 1.93245 -0.00170 0.05256 0.00000 0.05257 1.98502 A7 1.90308 0.00198 -0.01194 0.00000 -0.01199 1.89109 A8 1.89264 0.00651 0.01610 0.00000 0.01609 1.90873 A9 2.11448 -0.02427 -0.10066 0.00000 -0.10068 2.01380 A10 1.88041 -0.00426 -0.03595 0.00000 -0.03591 1.84449 A11 1.80643 0.01207 0.09738 0.00000 0.09741 1.90384 A12 1.85474 0.00925 0.03972 0.00000 0.03974 1.89448 A13 1.96927 -0.01018 -0.05391 0.00000 -0.05392 1.91535 A14 1.91605 -0.00144 0.00713 0.00000 0.00715 1.92320 A15 1.93394 -0.00117 -0.00926 0.00000 -0.00928 1.92466 A16 1.84866 0.00223 0.00374 0.00000 0.00374 1.85240 A17 1.87845 0.01054 0.05933 0.00000 0.05935 1.93779 A18 1.91502 0.00049 -0.00578 0.00000 -0.00578 1.90924 A19 1.88712 0.01982 0.15302 0.00000 0.15302 2.04014 A20 2.03242 0.01416 0.07039 0.00000 0.07039 2.10281 A21 2.36307 -0.03391 -0.22287 0.00000 -0.22287 2.14020 A22 1.89782 -0.00245 0.00242 0.00000 0.00240 1.90022 A23 1.87290 -0.00094 0.03792 0.00000 0.03791 1.91081 A24 1.92899 0.01449 0.07576 0.00000 0.07579 2.00479 A25 1.87011 0.00147 -0.02984 0.00000 -0.02980 1.84030 A26 1.91455 -0.00515 -0.03895 0.00000 -0.03894 1.87562 A27 1.97693 -0.00763 -0.05252 0.00000 -0.05248 1.92445 A28 2.17729 -0.00092 -0.05533 0.00000 -0.05532 2.12196 A29 2.06659 -0.00201 0.07340 0.00000 0.07340 2.13999 A30 2.03850 0.00289 -0.01769 0.00000 -0.01769 2.02082 D1 -0.41694 -0.00394 -0.05402 0.00000 -0.05401 -0.47095 D2 -2.45991 -0.00359 -0.01353 0.00000 -0.01354 -2.47345 D3 1.67418 -0.00351 -0.00553 0.00000 -0.00553 1.66864 D4 1.59067 0.00170 -0.04170 0.00000 -0.04169 1.54898 D5 -0.45230 0.00205 -0.00121 0.00000 -0.00122 -0.45352 D6 -2.60140 0.00212 0.00679 0.00000 0.00679 -2.59461 D7 -2.56095 -0.00026 -0.02280 0.00000 -0.02278 -2.58373 D8 1.67927 0.00009 0.01769 0.00000 0.01769 1.69696 D9 -0.46983 0.00016 0.02569 0.00000 0.02570 -0.44413 D10 0.92493 0.00178 -0.00897 0.00000 -0.00899 0.91595 D11 2.98242 -0.00279 -0.03274 0.00000 -0.03275 2.94967 D12 -1.18275 -0.00390 -0.04131 0.00000 -0.04132 -1.22407 D13 -1.10945 0.00308 0.01219 0.00000 0.01219 -1.09726 D14 0.94803 -0.00150 -0.01158 0.00000 -0.01158 0.93645 D15 3.06605 -0.00260 -0.02015 0.00000 -0.02015 3.04591 D16 3.04267 0.00233 -0.00707 0.00000 -0.00708 3.03560 D17 -1.18303 -0.00225 -0.03084 0.00000 -0.03084 -1.21387 D18 0.93499 -0.00336 -0.03941 0.00000 -0.03941 0.89558 D19 1.88009 0.00115 -0.02691 0.00000 -0.02692 1.85317 D20 -2.38576 0.00114 -0.04066 0.00000 -0.04066 -2.42642 D21 -0.22239 0.00016 -0.02812 0.00000 -0.02814 -0.25052 D22 -2.26528 -0.00194 -0.03197 0.00000 -0.03194 -2.29722 D23 -0.24795 -0.00195 -0.04572 0.00000 -0.04568 -0.29363 D24 1.91543 -0.00294 -0.03318 0.00000 -0.03316 1.88227 D25 -0.28680 0.00200 -0.00866 0.00000 -0.00868 -0.29548 D26 1.73053 0.00199 -0.02241 0.00000 -0.02242 1.70811 D27 -2.38928 0.00101 -0.00988 0.00000 -0.00990 -2.39918 D28 2.42268 -0.00300 0.04063 0.00000 0.04059 2.46326 D29 -0.68806 -0.00402 0.01837 0.00000 0.01838 -0.66968 D30 0.26199 0.00335 0.07452 0.00000 0.07449 0.33647 D31 -2.84875 0.00233 0.05226 0.00000 0.05227 -2.79647 D32 -1.74188 -0.00525 0.03977 0.00000 0.03974 -1.70214 D33 1.43057 -0.00626 0.01751 0.00000 0.01753 1.44810 D34 -0.06856 0.00029 0.01382 0.00000 0.01382 -0.05474 D35 3.11759 0.00149 0.00144 0.00000 0.00146 3.11906 D36 3.11480 -0.00280 -0.01873 0.00000 -0.01879 3.09601 D37 0.01778 -0.00159 -0.03111 0.00000 -0.03115 -0.01338 D38 0.54642 0.00119 -0.00731 0.00000 -0.00732 0.53910 D39 -2.63909 -0.00011 0.00649 0.00000 0.00647 -2.63262 D40 -1.54603 -0.00159 -0.03202 0.00000 -0.03205 -1.57808 D41 1.55165 -0.00289 -0.01823 0.00000 -0.01826 1.53339 D42 2.64869 0.00515 0.05909 0.00000 0.05912 2.70781 D43 -0.53682 0.00385 0.07288 0.00000 0.07291 -0.46391 Item Value Threshold Converged? Maximum Force 0.144676 0.000450 NO RMS Force 0.018580 0.000300 NO Maximum Displacement 0.342640 0.001800 NO RMS Displacement 0.076109 0.001200 NO Predicted change in Energy=-4.008947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676192 0.459593 -0.185583 2 1 0 -5.775769 0.898164 0.827647 3 1 0 -6.702931 0.211672 -0.513862 4 6 0 -5.070173 1.511297 -1.130926 5 1 0 -5.332380 2.517024 -0.747735 6 1 0 -5.553246 1.434105 -2.123602 7 6 0 -4.843519 -0.826185 -0.076296 8 1 0 -5.277185 -1.487588 0.697133 9 1 0 -4.889100 -1.394520 -1.029263 10 6 0 -3.417810 -0.495726 0.237547 11 1 0 -2.904085 -1.150652 0.932555 12 6 0 -3.543246 1.426920 -1.321003 13 1 0 -3.328800 1.010113 -2.329139 14 1 0 -3.114370 2.449155 -1.326902 15 6 0 -2.829569 0.570189 -0.318758 16 1 0 -1.804373 0.853548 -0.099966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108555 0.000000 3 H 1.106085 1.769336 0.000000 4 C 1.538510 2.170209 2.176164 0.000000 5 H 2.160381 2.301984 2.692165 1.107735 0.000000 6 H 2.172719 3.007760 2.325377 1.106672 1.764796 7 C 1.535745 2.158606 2.173942 2.574381 3.444832 8 H 2.174835 2.440785 2.527201 3.518233 4.257653 9 H 2.183814 3.080697 2.476988 2.913227 3.946636 10 C 2.488366 2.801984 3.443406 2.937884 3.703110 11 H 3.395246 3.529195 4.287106 4.004480 4.708699 12 C 2.602760 3.143316 3.480217 1.541024 2.172087 13 H 3.226167 3.995683 3.913757 2.172390 2.964110 14 H 3.438590 3.759082 4.306406 2.177878 2.293384 15 C 2.851882 3.178349 3.894808 2.562344 3.199727 16 H 3.892752 4.078534 4.957740 3.487258 3.953934 6 7 8 9 10 6 H 0.000000 7 C 3.131147 0.000000 8 H 4.070509 1.106215 0.000000 9 H 3.104800 1.110508 1.771924 0.000000 10 C 3.722816 1.496779 2.156915 2.139471 0.000000 11 H 4.799908 2.210082 2.408433 2.801516 1.084379 12 C 2.164328 2.883832 3.946362 3.139580 2.478182 13 H 2.273802 3.277448 4.380985 3.147455 2.977138 14 H 2.759199 3.909198 4.926706 4.244066 3.348418 15 C 3.379679 2.462650 3.355191 2.933696 1.338536 16 H 4.299559 3.472531 4.263415 3.928479 2.130173 11 12 13 14 15 11 H 0.000000 12 C 3.482949 0.000000 13 H 3.935472 1.111779 0.000000 14 H 4.255347 1.108573 1.766721 0.000000 15 C 2.128998 1.499273 2.117639 2.151274 0.000000 16 H 2.508443 2.200766 2.705107 2.401547 1.085905 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 -0.476422 1.315673 0.279516 2 1 0 -0.653880 1.357573 1.372972 3 1 0 -0.749691 2.312939 -0.113179 4 6 0 1.016988 1.049585 0.022732 5 1 0 1.593985 1.440522 0.883732 6 1 0 1.349514 1.639288 -0.852711 7 6 0 -1.406131 0.250903 -0.320835 8 1 0 -2.448824 0.445230 -0.006606 9 1 0 -1.400279 0.317939 -1.429302 10 6 0 -0.965528 -1.117286 0.096625 11 1 0 -1.745288 -1.833123 0.332058 12 6 0 1.394777 -0.426422 -0.208421 13 1 0 1.614028 -0.576739 -1.287951 14 1 0 2.342959 -0.652419 0.319604 15 6 0 0.336734 -1.415935 0.177881 16 1 0 0.694961 -2.390315 0.496387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6437683 4.5588669 2.5517246 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 146.3345024272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000016 -0.000133 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006313 0.000878 0.001164 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.205727749974E-02 A.U. after 8 cycles NFock= 7 Conv=0.88D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552876 0.001040631 0.000433996 2 1 0.000020852 0.000250717 -0.000069825 3 1 0.000268864 0.000233484 -0.000009447 4 6 -0.000851045 -0.000465501 0.000113388 5 1 0.000205431 -0.000127992 -0.000191907 6 1 -0.000077457 -0.000265466 -0.000007170 7 6 -0.001050881 -0.001078774 -0.000856660 8 1 -0.000123753 -0.000364274 -0.000067122 9 1 -0.000014933 0.000341535 0.000121943 10 6 0.002947525 0.002030987 -0.000429896 11 1 -0.000123778 -0.000291880 0.000590542 12 6 0.000806459 0.000687333 -0.000004750 13 1 0.000132927 -0.000019984 -0.000431863 14 1 -0.000497575 -0.000429625 0.000493881 15 6 -0.001318993 -0.001438788 0.000262600 16 1 0.000229232 -0.000102404 0.000052289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947525 RMS 0.000729996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854200 RMS 0.000341693 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 31 30 32 ITU= 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01086 0.00012 0.00438 0.01264 0.01659 Eigenvalues --- 0.02337 0.03030 0.03521 0.04455 0.04649 Eigenvalues --- 0.04829 0.05014 0.05739 0.06859 0.08015 Eigenvalues --- 0.08279 0.08684 0.09193 0.09377 0.10176 Eigenvalues --- 0.11166 0.11649 0.12415 0.17599 0.18617 Eigenvalues --- 0.19099 0.25975 0.27379 0.29603 0.31672 Eigenvalues --- 0.32856 0.34341 0.36053 0.36839 0.36983 Eigenvalues --- 0.37146 0.37284 0.37384 0.37708 0.40150 Eigenvalues --- 0.44845 0.66848 RFO step: Lambda=-1.09802659D-02 EMin=-1.08582105D-02 I= 1 Eig= -1.09D-02 Dot1= -6.93D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.93D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.89D-04. Quartic linear search produced a step of -0.01472. Iteration 1 RMS(Cart)= 0.05408739 RMS(Int)= 0.00266607 Iteration 2 RMS(Cart)= 0.00259930 RMS(Int)= 0.00080333 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00080333 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09487 0.00003 0.00002 0.00113 0.00115 2.09601 R2 2.09020 -0.00030 0.00000 -0.00571 -0.00571 2.08449 R3 2.90736 -0.00069 0.00000 -0.00224 -0.00214 2.90522 R4 2.90214 0.00086 -0.00005 0.02188 0.02244 2.92457 R5 2.09332 -0.00023 0.00000 -0.00338 -0.00339 2.08993 R6 2.09131 0.00006 0.00001 -0.00092 -0.00092 2.09039 R7 2.91211 0.00040 -0.00001 0.03203 0.03188 2.94400 R8 2.09044 0.00022 0.00004 -0.01013 -0.01010 2.08035 R9 2.09856 -0.00028 0.00001 0.00386 0.00387 2.10242 R10 2.82850 0.00185 0.00001 0.00754 0.00727 2.83578 R11 2.04918 0.00050 0.00001 0.00817 0.00818 2.05736 R12 2.52947 -0.00165 -0.00007 -0.06265 -0.06302 2.46645 R13 2.10096 0.00042 0.00000 -0.00111 -0.00111 2.09985 R14 2.09490 -0.00059 0.00001 -0.01344 -0.01342 2.08148 R15 2.83321 0.00013 0.00000 0.03325 0.03320 2.86642 R16 2.05206 0.00020 0.00000 0.00780 0.00780 2.05986 A1 1.85102 -0.00004 0.00000 0.00254 0.00254 1.85356 A2 1.90345 0.00002 0.00000 0.00513 0.00581 1.90926 A3 1.89114 0.00031 -0.00001 0.06503 0.06512 1.95626 A4 1.91399 -0.00007 0.00000 -0.01696 -0.01830 1.89569 A5 1.91427 0.00019 0.00000 -0.01158 -0.01303 1.90124 A6 1.98502 -0.00040 0.00001 -0.04011 -0.04032 1.94470 A7 1.89109 -0.00001 0.00000 0.01391 0.01387 1.90496 A8 1.90873 -0.00008 0.00000 0.00446 0.00382 1.91255 A9 2.01380 0.00015 -0.00002 0.00729 0.00725 2.02105 A10 1.84449 0.00007 -0.00001 0.02546 0.02540 1.86990 A11 1.90384 -0.00022 0.00002 -0.05998 -0.05989 1.84395 A12 1.89448 0.00008 0.00001 0.01045 0.01040 1.90487 A13 1.91535 0.00004 -0.00001 0.04693 0.04633 1.96168 A14 1.92320 -0.00006 0.00000 -0.01704 -0.01654 1.90667 A15 1.92466 -0.00006 0.00000 0.02170 0.02003 1.94469 A16 1.85240 -0.00004 0.00000 0.00157 0.00140 1.85380 A17 1.93779 0.00004 0.00001 0.00306 0.00170 1.93949 A18 1.90924 0.00008 0.00000 -0.05788 -0.05764 1.85161 A19 2.04014 -0.00020 0.00004 -0.07399 -0.07400 1.96614 A20 2.10281 -0.00026 0.00002 -0.04655 -0.04700 2.05581 A21 2.14020 0.00045 -0.00005 0.12086 0.12057 2.26077 A22 1.90022 0.00007 0.00000 -0.00337 -0.00411 1.89611 A23 1.91081 -0.00031 0.00001 -0.05230 -0.05308 1.85773 A24 2.00479 0.00013 0.00002 -0.01744 -0.01817 1.98662 A25 1.84030 0.00015 -0.00001 0.04832 0.04847 1.88877 A26 1.87562 -0.00008 -0.00001 0.05614 0.05655 1.93216 A27 1.92445 0.00006 -0.00001 -0.02272 -0.02564 1.89881 A28 2.12196 0.00026 -0.00001 0.04695 0.04652 2.16849 A29 2.13999 -0.00026 0.00002 -0.02071 -0.02112 2.11887 A30 2.02082 0.00000 0.00000 -0.02481 -0.02519 1.99563 D1 -0.47095 0.00012 -0.00001 0.09391 0.09403 -0.37693 D2 -2.47345 0.00008 0.00000 0.05391 0.05385 -2.41960 D3 1.66864 -0.00007 0.00000 0.03133 0.03158 1.70022 D4 1.54898 0.00004 -0.00001 0.09042 0.09014 1.63912 D5 -0.45352 0.00000 0.00000 0.05041 0.04997 -0.40355 D6 -2.59461 -0.00014 0.00000 0.02783 0.02770 -2.56691 D7 -2.58373 -0.00004 -0.00001 0.03374 0.03399 -2.54974 D8 1.69696 -0.00008 0.00000 -0.00627 -0.00619 1.69077 D9 -0.44413 -0.00023 0.00001 -0.02885 -0.02846 -0.47259 D10 0.91595 0.00018 0.00000 0.08575 0.08624 1.00219 D11 2.94967 0.00012 -0.00001 0.10540 0.10555 3.05521 D12 -1.22407 0.00014 -0.00001 0.03617 0.03622 -1.18785 D13 -1.09726 -0.00005 0.00000 0.05299 0.05346 -1.04380 D14 0.93645 -0.00011 0.00000 0.07264 0.07277 1.00922 D15 3.04591 -0.00009 0.00000 0.00341 0.00344 3.04935 D16 3.03560 0.00017 0.00000 0.11262 0.11274 -3.13484 D17 -1.21387 0.00012 -0.00001 0.13227 0.13205 -1.08182 D18 0.89558 0.00014 -0.00001 0.06304 0.06272 0.95831 D19 1.85317 0.00019 -0.00001 0.11051 0.10976 1.96293 D20 -2.42642 0.00024 -0.00001 0.13793 0.13650 -2.28991 D21 -0.25052 0.00016 -0.00001 0.05227 0.05210 -0.19842 D22 -2.29722 0.00012 -0.00001 0.08725 0.08729 -2.20993 D23 -0.29363 0.00016 -0.00001 0.11467 0.11404 -0.17959 D24 1.88227 0.00009 -0.00001 0.02901 0.02963 1.91190 D25 -0.29548 0.00013 0.00000 0.09127 0.09106 -0.20442 D26 1.70811 0.00018 -0.00001 0.11869 0.11781 1.82592 D27 -2.39918 0.00010 0.00000 0.03303 0.03340 -2.36577 D28 2.46326 -0.00015 0.00001 -0.04524 -0.04730 2.41596 D29 -0.66968 -0.00011 0.00000 -0.08665 -0.08573 -0.75541 D30 0.33647 -0.00019 0.00002 -0.12150 -0.12281 0.21366 D31 -2.79647 -0.00015 0.00001 -0.16291 -0.16123 -2.95771 D32 -1.70214 -0.00021 0.00001 -0.09000 -0.09175 -1.79389 D33 1.44810 -0.00017 0.00000 -0.13142 -0.13018 1.31793 D34 -0.05474 -0.00005 0.00000 0.07292 0.07276 0.01802 D35 3.11906 -0.00003 0.00000 0.01783 0.01765 3.13671 D36 3.09601 0.00000 0.00000 0.03012 0.02797 3.12398 D37 -0.01338 0.00002 -0.00001 -0.02497 -0.02714 -0.04051 D38 0.53910 0.00010 0.00000 -0.05992 -0.06158 0.47751 D39 -2.63262 0.00007 0.00000 -0.00843 -0.01000 -2.64262 D40 -1.57808 -0.00002 -0.00001 -0.08547 -0.08612 -1.66419 D41 1.53339 -0.00004 0.00000 -0.03397 -0.03454 1.49885 D42 2.70781 -0.00018 0.00001 -0.16175 -0.16219 2.54562 D43 -0.46391 -0.00020 0.00002 -0.11026 -0.11061 -0.57451 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.179991 0.001800 NO RMS Displacement 0.054219 0.001200 NO Predicted change in Energy=-2.633632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.683199 0.480694 -0.149434 2 1 0 -5.809270 0.967716 0.839078 3 1 0 -6.696521 0.208835 -0.490058 4 6 0 -5.085708 1.490035 -1.143297 5 1 0 -5.283151 2.516132 -0.781013 6 1 0 -5.588916 1.387826 -2.123086 7 6 0 -4.822299 -0.802292 -0.060442 8 1 0 -5.239726 -1.539588 0.642458 9 1 0 -4.800887 -1.299273 -1.055596 10 6 0 -3.395148 -0.482499 0.275496 11 1 0 -2.969407 -1.175355 0.999362 12 6 0 -3.543807 1.406657 -1.349773 13 1 0 -3.342545 1.055683 -2.384694 14 1 0 -3.160446 2.434825 -1.254156 15 6 0 -2.836847 0.525422 -0.337625 16 1 0 -1.804872 0.812290 -0.135372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109162 0.000000 3 H 1.103065 1.769101 0.000000 4 C 1.537377 2.173975 2.159378 0.000000 5 H 2.168396 2.301974 2.721376 1.105943 0.000000 6 H 2.174185 2.999910 2.298606 1.106188 1.779811 7 C 1.547618 2.217246 2.172477 2.548867 3.426886 8 H 2.214791 2.578685 2.542012 3.520122 4.298490 9 H 2.183549 3.121836 2.487499 2.805183 3.855553 10 C 2.518628 2.872061 3.458769 2.960043 3.697641 11 H 3.380370 3.561358 4.245673 4.021694 4.706403 12 C 2.622064 3.180575 3.480444 1.557896 2.140032 13 H 3.287197 4.060194 3.944103 2.183654 2.910439 14 H 3.376881 3.681074 4.247670 2.147453 2.176316 15 C 2.852917 3.227313 3.875635 2.576230 3.184952 16 H 3.892503 4.124186 4.941476 3.498448 3.926621 6 7 8 9 10 6 H 0.000000 7 C 3.104645 0.000000 8 H 4.042266 1.100871 0.000000 9 H 2.996835 1.112555 1.770231 0.000000 10 C 3.750190 1.500628 2.157445 2.101197 0.000000 11 H 4.814708 2.166927 2.326885 2.755454 1.088709 12 C 2.186513 2.859436 3.940239 2.998141 2.496499 13 H 2.285813 3.323235 4.415696 3.072309 3.073334 14 H 2.783651 3.829574 4.869959 4.083376 3.302377 15 C 3.391975 2.404511 3.316422 2.775328 1.305190 16 H 4.312915 3.423063 4.234923 3.779102 2.091475 11 12 13 14 15 11 H 0.000000 12 C 3.537677 0.000000 13 H 4.070455 1.111194 0.000000 14 H 4.260075 1.101470 1.792570 0.000000 15 C 2.167430 1.516843 2.174258 2.142560 0.000000 16 H 2.567975 2.202712 2.735531 2.392044 1.090033 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 0.171053 1.402028 0.293933 2 1 0 0.071791 1.555697 1.387904 3 1 0 0.370214 2.396523 -0.139732 4 6 0 1.379184 0.493531 0.013606 5 1 0 2.068099 0.529113 0.878037 6 1 0 1.935508 0.876326 -0.862535 7 6 0 -1.123348 0.830802 -0.333243 8 1 0 -1.998079 1.472969 -0.147808 9 1 0 -1.003938 0.779943 -1.438202 10 6 0 -1.378764 -0.575903 0.122637 11 1 0 -2.427631 -0.759136 0.349776 12 6 0 1.056882 -1.014884 -0.205131 13 1 0 1.273728 -1.274522 -1.263582 14 1 0 1.751997 -1.578485 0.437057 15 6 0 -0.364844 -1.396919 0.160322 16 1 0 -0.482674 -2.430360 0.486338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6819941 4.5178354 2.5580698 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 146.3949524656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972598 0.004672 0.005670 0.232377 Ang= 26.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.269250571864E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004735330 -0.005043923 -0.003181179 2 1 0.003073227 -0.004467408 -0.000877868 3 1 -0.002152449 -0.000772357 0.001333224 4 6 0.007852303 0.001264516 0.000054734 5 1 -0.004622208 0.000313492 -0.000384264 6 1 0.001004057 0.000146557 0.000937320 7 6 -0.006919815 0.001720361 -0.002426938 8 1 -0.003291521 0.002037381 0.001269774 9 1 -0.004324102 -0.001125427 -0.000506303 10 6 -0.027000844 -0.032579432 0.016408169 11 1 0.006534852 0.006119402 -0.001073044 12 6 -0.007905498 -0.007983016 0.009747582 13 1 0.002260024 -0.000303335 0.004363638 14 1 0.004587354 0.001766759 -0.002766563 15 6 0.024821491 0.037632043 -0.021013908 16 1 0.001347801 0.001274386 -0.001884375 ------------------------------------------------------------------- Cartesian Forces: Max 0.037632043 RMS 0.010382924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039600912 RMS 0.005254131 Search for a local minimum. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 31 30 33 32 ITU= 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93533. Iteration 1 RMS(Cart)= 0.05081962 RMS(Int)= 0.00222812 Iteration 2 RMS(Cart)= 0.00225802 RMS(Int)= 0.00004857 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00004851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09601 -0.00309 -0.00107 0.00000 -0.00107 2.09494 R2 2.08449 0.00176 0.00534 0.00000 0.00534 2.08983 R3 2.90522 0.00326 0.00200 0.00000 0.00200 2.90722 R4 2.92457 -0.00964 -0.02099 0.00000 -0.02102 2.90355 R5 2.08993 0.00099 0.00317 0.00000 0.00317 2.09310 R6 2.09039 -0.00130 0.00086 0.00000 0.00086 2.09125 R7 2.94400 -0.00074 -0.02982 0.00000 -0.02981 2.91418 R8 2.08035 0.00069 0.00944 0.00000 0.00944 2.08979 R9 2.10242 0.00087 -0.00362 0.00000 -0.00362 2.09881 R10 2.83578 0.00571 -0.00680 0.00000 -0.00679 2.82899 R11 2.05736 -0.00205 -0.00765 0.00000 -0.00765 2.04971 R12 2.46645 0.03960 0.05894 0.00000 0.05896 2.52541 R13 2.09985 -0.00356 0.00103 0.00000 0.00103 2.10089 R14 2.08148 0.00301 0.01255 0.00000 0.01255 2.09403 R15 2.86642 -0.01173 -0.03106 0.00000 -0.03105 2.83536 R16 2.05986 0.00126 -0.00730 0.00000 -0.00730 2.05257 A1 1.85356 0.00099 -0.00238 0.00000 -0.00238 1.85118 A2 1.90926 -0.00092 -0.00544 0.00000 -0.00548 1.90379 A3 1.95626 -0.00215 -0.06091 0.00000 -0.06092 1.89534 A4 1.89569 0.00091 0.01712 0.00000 0.01720 1.91289 A5 1.90124 -0.00362 0.01219 0.00000 0.01228 1.91351 A6 1.94470 0.00467 0.03771 0.00000 0.03773 1.98243 A7 1.90496 -0.00040 -0.01298 0.00000 -0.01297 1.89199 A8 1.91255 -0.00297 -0.00357 0.00000 -0.00354 1.90902 A9 2.02105 0.00323 -0.00678 0.00000 -0.00678 2.01427 A10 1.86990 -0.00022 -0.02376 0.00000 -0.02376 1.84614 A11 1.84395 -0.00033 0.05602 0.00000 0.05601 1.89996 A12 1.90487 0.00058 -0.00972 0.00000 -0.00972 1.89515 A13 1.96168 -0.00132 -0.04333 0.00000 -0.04329 1.91838 A14 1.90667 -0.00143 0.01547 0.00000 0.01544 1.92210 A15 1.94469 -0.00364 -0.01873 0.00000 -0.01864 1.92605 A16 1.85380 -0.00021 -0.00131 0.00000 -0.00130 1.85250 A17 1.93949 0.00366 -0.00159 0.00000 -0.00150 1.93799 A18 1.85161 0.00329 0.05391 0.00000 0.05389 1.90550 A19 1.96614 0.00825 0.06921 0.00000 0.06922 2.03536 A20 2.05581 0.00137 0.04396 0.00000 0.04400 2.09980 A21 2.26077 -0.00959 -0.11277 0.00000 -0.11276 2.14800 A22 1.89611 0.00031 0.00384 0.00000 0.00389 1.90000 A23 1.85773 0.00310 0.04965 0.00000 0.04970 1.90743 A24 1.98662 0.00267 0.01699 0.00000 0.01703 2.00365 A25 1.88877 -0.00109 -0.04533 0.00000 -0.04535 1.84343 A26 1.93216 -0.00160 -0.05289 0.00000 -0.05292 1.87925 A27 1.89881 -0.00339 0.02398 0.00000 0.02416 1.92297 A28 2.16849 -0.00786 -0.04352 0.00000 -0.04349 2.12500 A29 2.11887 0.00607 0.01976 0.00000 0.01978 2.13865 A30 1.99563 0.00177 0.02356 0.00000 0.02359 2.01921 D1 -0.37693 -0.00402 -0.08795 0.00000 -0.08795 -0.46488 D2 -2.41960 -0.00182 -0.05037 0.00000 -0.05036 -2.46997 D3 1.70022 -0.00259 -0.02954 0.00000 -0.02955 1.67067 D4 1.63912 -0.00284 -0.08431 0.00000 -0.08430 1.55482 D5 -0.40355 -0.00064 -0.04674 0.00000 -0.04671 -0.45026 D6 -2.56691 -0.00141 -0.02591 0.00000 -0.02590 -2.59281 D7 -2.54974 -0.00386 -0.03179 0.00000 -0.03181 -2.58155 D8 1.69077 -0.00166 0.00579 0.00000 0.00578 1.69655 D9 -0.47259 -0.00243 0.02662 0.00000 0.02659 -0.44600 D10 1.00219 -0.00089 -0.08066 0.00000 -0.08069 0.92150 D11 3.05521 -0.00288 -0.09872 0.00000 -0.09873 2.95648 D12 -1.18785 -0.00187 -0.03387 0.00000 -0.03388 -1.22173 D13 -1.04380 0.00146 -0.05000 0.00000 -0.05003 -1.09383 D14 1.00922 -0.00053 -0.06806 0.00000 -0.06807 0.94115 D15 3.04935 0.00048 -0.00322 0.00000 -0.00322 3.04613 D16 -3.13484 -0.00022 -0.10545 0.00000 -0.10546 3.04288 D17 -1.08182 -0.00220 -0.12351 0.00000 -0.12350 -1.20532 D18 0.95831 -0.00120 -0.05867 0.00000 -0.05865 0.89965 D19 1.96293 -0.00281 -0.10266 0.00000 -0.10261 1.86032 D20 -2.28991 -0.00231 -0.12767 0.00000 -0.12759 -2.41750 D21 -0.19842 -0.00283 -0.04873 0.00000 -0.04872 -0.24714 D22 -2.20993 -0.00156 -0.08164 0.00000 -0.08165 -2.29158 D23 -0.17959 -0.00107 -0.10666 0.00000 -0.10662 -0.28621 D24 1.91190 -0.00159 -0.02771 0.00000 -0.02775 1.88415 D25 -0.20442 -0.00172 -0.08517 0.00000 -0.08516 -0.28958 D26 1.82592 -0.00122 -0.11019 0.00000 -0.11014 1.71578 D27 -2.36577 -0.00175 -0.03124 0.00000 -0.03127 -2.39704 D28 2.41596 0.00080 0.04424 0.00000 0.04436 2.46033 D29 -0.75541 0.00150 0.08018 0.00000 0.08013 -0.67527 D30 0.21366 0.00252 0.11487 0.00000 0.11494 0.32861 D31 -2.95771 0.00322 0.15081 0.00000 0.15071 -2.80699 D32 -1.79389 -0.00091 0.08582 0.00000 0.08592 -1.70797 D33 1.31793 -0.00021 0.12176 0.00000 0.12169 1.43961 D34 0.01802 0.00113 -0.06805 0.00000 -0.06805 -0.05003 D35 3.13671 -0.00008 -0.01651 0.00000 -0.01651 3.12020 D36 3.12398 0.00237 -0.02616 0.00000 -0.02602 3.09796 D37 -0.04051 0.00116 0.02538 0.00000 0.02552 -0.01499 D38 0.47751 -0.00201 0.05760 0.00000 0.05770 0.53522 D39 -2.64262 -0.00094 0.00936 0.00000 0.00945 -2.63317 D40 -1.66419 -0.00314 0.08055 0.00000 0.08059 -1.58360 D41 1.49885 -0.00207 0.03230 0.00000 0.03234 1.53119 D42 2.54562 0.00125 0.15170 0.00000 0.15173 2.69735 D43 -0.57451 0.00232 0.10345 0.00000 0.10348 -0.47104 Item Value Threshold Converged? Maximum Force 0.039601 0.000450 NO RMS Force 0.005254 0.000300 NO Maximum Displacement 0.168732 0.001800 NO RMS Displacement 0.050721 0.001200 NO Predicted change in Energy=-6.659284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.676687 0.460938 -0.183257 2 1 0 -5.777925 0.902752 0.828441 3 1 0 -6.702594 0.211488 -0.512319 4 6 0 -5.071187 1.509942 -1.131802 5 1 0 -5.329198 2.517087 -0.749821 6 1 0 -5.555569 1.431156 -2.123679 7 6 0 -4.842165 -0.824641 -0.075209 8 1 0 -5.274935 -1.491150 0.693832 9 1 0 -4.883421 -1.388562 -1.031145 10 6 0 -3.416336 -0.494926 0.240095 11 1 0 -2.908162 -1.152538 0.937083 12 6 0 -3.543280 1.425623 -1.322916 13 1 0 -3.329629 1.013061 -2.332922 14 1 0 -3.117314 2.448594 -1.322236 15 6 0 -2.829978 0.567318 -0.320049 16 1 0 -1.804368 0.850964 -0.102247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108594 0.000000 3 H 1.105890 1.769320 0.000000 4 C 1.538433 2.170417 2.175139 0.000000 5 H 2.160901 2.301813 2.694144 1.107619 0.000000 6 H 2.172840 3.007269 2.323734 1.106641 1.765779 7 C 1.536494 2.162433 2.173896 2.572765 3.443755 8 H 2.177461 2.449875 2.528238 3.518665 4.260639 9 H 2.183766 3.083556 2.477646 2.906323 3.941060 10 C 2.490399 2.806557 3.444508 2.939410 3.702863 11 H 3.394582 3.531509 4.284745 4.005965 4.708843 12 C 2.604009 3.145690 3.480295 1.542120 2.170076 13 H 3.230260 4.000068 3.915866 2.173156 2.960841 14 H 3.434885 3.754183 4.302887 2.175994 2.285778 15 C 2.851978 3.181500 3.893679 2.563299 3.198813 16 H 3.892754 4.081424 4.956784 3.488028 3.952182 6 7 8 9 10 6 H 0.000000 7 C 3.129504 0.000000 8 H 4.069029 1.105869 0.000000 9 H 3.097777 1.110641 1.771822 0.000000 10 C 3.724720 1.497036 2.157018 2.137049 0.000000 11 H 4.801302 2.207400 2.403214 2.798441 1.084659 12 C 2.165769 2.882284 3.946323 3.130614 2.479441 13 H 2.274510 3.280577 4.383666 3.142720 2.983616 14 H 2.760901 3.904389 4.923559 4.234103 3.345833 15 C 3.380553 2.458941 3.353067 2.923654 1.336390 16 H 4.300502 3.469380 4.261933 3.919043 2.127689 11 12 13 14 15 11 H 0.000000 12 C 3.486815 0.000000 13 H 3.944665 1.111741 0.000000 14 H 4.256338 1.108114 1.768423 0.000000 15 C 2.131759 1.500410 2.121319 2.150846 0.000000 16 H 2.512487 2.200927 2.707140 2.400962 1.086172 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 -0.440843 1.328916 0.280489 2 1 0 -0.615678 1.378755 1.374075 3 1 0 -0.686971 2.331990 -0.114802 4 6 0 1.044485 1.022588 0.022147 5 1 0 1.633187 1.394579 0.883467 6 1 0 1.392308 1.603325 -0.853306 7 6 0 -1.397027 0.287761 -0.321608 8 1 0 -2.436351 0.509405 -0.015625 9 1 0 -1.381512 0.350665 -1.430358 10 6 0 -0.995800 -1.092019 0.098324 11 1 0 -1.799493 -1.781464 0.333329 12 6 0 1.383147 -0.464137 -0.208269 13 1 0 1.604279 -0.619434 -1.286671 14 1 0 2.320622 -0.713275 0.327444 15 6 0 0.296271 -1.424204 0.176700 16 1 0 0.628201 -2.407974 0.495744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6436133 4.5583561 2.5520228 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 146.3355787901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000201 0.000415 0.013556 Ang= 1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975662 -0.004458 -0.005251 -0.219171 Ang= -25.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.207968670770E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000187975 0.000646200 0.000228549 2 1 0.000218571 -0.000073889 -0.000137003 3 1 0.000119938 0.000168755 0.000074538 4 6 -0.000246924 -0.000359177 0.000136145 5 1 -0.000102155 -0.000113846 -0.000212878 6 1 -0.000006223 -0.000243328 0.000060430 7 6 -0.001411786 -0.000914351 -0.000957954 8 1 -0.000319398 -0.000181293 0.000010250 9 1 -0.000279382 0.000264758 0.000100197 10 6 0.001096404 -0.000040450 0.000390018 11 1 0.000275114 0.000170173 0.000452012 12 6 0.000242582 0.000127994 0.000639726 13 1 0.000266641 -0.000024465 -0.000104989 14 1 -0.000174432 -0.000324741 0.000272751 15 6 0.000219017 0.000913091 -0.000881263 16 1 0.000290006 -0.000015431 -0.000070528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411786 RMS 0.000437694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040467 RMS 0.000293849 Search for a local minimum. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 29 31 30 33 32 34 ITU= 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00050 0.00191 0.00556 0.01209 0.01628 Eigenvalues --- 0.02863 0.03018 0.03534 0.04440 0.04731 Eigenvalues --- 0.04935 0.05155 0.05740 0.07471 0.08088 Eigenvalues --- 0.08639 0.08882 0.09320 0.09559 0.10248 Eigenvalues --- 0.11572 0.11774 0.12376 0.17598 0.18304 Eigenvalues --- 0.19054 0.25189 0.27423 0.28389 0.32406 Eigenvalues --- 0.33643 0.34301 0.35415 0.36749 0.36984 Eigenvalues --- 0.37147 0.37300 0.37419 0.37742 0.40135 Eigenvalues --- 0.42840 0.64555 RFO step: Lambda=-7.95622138D-04 EMin=-5.03887204D-04 Quartic linear search produced a step of -0.00129. Iteration 1 RMS(Cart)= 0.09116446 RMS(Int)= 0.00797487 Iteration 2 RMS(Cart)= 0.00817068 RMS(Int)= 0.00150340 Iteration 3 RMS(Cart)= 0.00005400 RMS(Int)= 0.00150258 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09494 -0.00017 0.00000 -0.00333 -0.00333 2.09161 R2 2.08983 -0.00017 0.00000 0.00077 0.00077 2.09060 R3 2.90722 -0.00046 0.00000 -0.00140 -0.00279 2.90443 R4 2.90355 0.00014 0.00000 -0.01408 -0.01371 2.88984 R5 2.09310 -0.00015 0.00000 0.00313 0.00313 2.09623 R6 2.09125 -0.00003 0.00000 0.00068 0.00068 2.09193 R7 2.91418 0.00027 0.00000 0.00194 0.00047 2.91466 R8 2.08979 0.00024 0.00000 -0.00012 -0.00012 2.08967 R9 2.09881 -0.00021 0.00000 0.00101 0.00101 2.09982 R10 2.82899 0.00204 0.00000 -0.00129 -0.00004 2.82895 R11 2.04971 0.00032 0.00000 -0.00290 -0.00290 2.04681 R12 2.52541 0.00073 0.00001 -0.00508 -0.00379 2.52162 R13 2.10089 0.00016 0.00000 -0.00099 -0.00099 2.09989 R14 2.09403 -0.00037 0.00000 0.00378 0.00378 2.09781 R15 2.83536 -0.00068 0.00000 -0.01480 -0.01465 2.82071 R16 2.05257 0.00026 0.00000 0.00440 0.00440 2.05697 A1 1.85118 0.00002 0.00000 0.00454 0.00372 1.85490 A2 1.90379 -0.00001 0.00000 0.00778 0.00866 1.91244 A3 1.89534 0.00014 -0.00001 0.00395 0.00554 1.90088 A4 1.91289 -0.00001 0.00000 0.00660 0.00856 1.92145 A5 1.91351 -0.00006 0.00000 -0.00133 0.00012 1.91364 A6 1.98243 -0.00008 0.00000 -0.01986 -0.02484 1.95759 A7 1.89199 -0.00003 0.00000 0.00317 0.00568 1.89767 A8 1.90902 -0.00027 0.00000 0.00203 0.00406 1.91308 A9 2.01427 0.00033 0.00000 0.00155 -0.00608 2.00819 A10 1.84614 0.00005 0.00000 0.00476 0.00362 1.84976 A11 1.89996 -0.00022 0.00000 -0.01023 -0.00800 1.89196 A12 1.89515 0.00012 0.00000 -0.00099 0.00143 1.89658 A13 1.91838 -0.00005 0.00000 0.00899 0.00944 1.92783 A14 1.92210 -0.00011 0.00000 -0.00523 -0.00507 1.91704 A15 1.92605 -0.00033 0.00000 -0.01712 -0.01825 1.90781 A16 1.85250 -0.00005 0.00000 0.00387 0.00370 1.85621 A17 1.93799 0.00028 0.00000 0.00293 0.00385 1.94185 A18 1.90550 0.00028 0.00000 0.00740 0.00707 1.91257 A19 2.03536 0.00035 0.00001 -0.00734 -0.00748 2.02789 A20 2.09980 -0.00012 0.00000 0.01260 0.01065 2.11046 A21 2.14800 -0.00023 -0.00001 -0.00565 -0.00582 2.14218 A22 1.90000 0.00010 0.00000 -0.00499 -0.00373 1.89626 A23 1.90743 -0.00009 0.00000 -0.00392 -0.00180 1.90563 A24 2.00365 0.00027 0.00000 0.01188 0.00594 2.00960 A25 1.84343 0.00006 0.00000 0.00750 0.00674 1.85017 A26 1.87925 -0.00018 0.00000 -0.00958 -0.00750 1.87175 A27 1.92297 -0.00017 0.00000 -0.00127 0.00036 1.92333 A28 2.12500 -0.00022 0.00000 0.01808 0.01572 2.14072 A29 2.13865 0.00012 0.00000 -0.01718 -0.01609 2.12256 A30 2.01921 0.00010 0.00000 -0.00147 -0.00042 2.01880 D1 -0.46488 -0.00016 -0.00001 -0.19771 -0.19774 -0.66262 D2 -2.46997 -0.00005 0.00000 -0.20614 -0.20734 -2.67730 D3 1.67067 -0.00024 0.00000 -0.20755 -0.20802 1.46265 D4 1.55482 -0.00014 -0.00001 -0.18423 -0.18343 1.37140 D5 -0.45026 -0.00004 0.00000 -0.19267 -0.19302 -0.64329 D6 -2.59281 -0.00023 0.00000 -0.19408 -0.19371 -2.78652 D7 -2.58155 -0.00028 0.00000 -0.19506 -0.19437 -2.77592 D8 1.69655 -0.00018 0.00000 -0.20350 -0.20397 1.49258 D9 -0.44600 -0.00036 0.00000 -0.20491 -0.20465 -0.65065 D10 0.92150 0.00010 -0.00001 0.07516 0.07546 0.99696 D11 2.95648 -0.00006 -0.00001 0.08210 0.08256 3.03904 D12 -1.22173 0.00000 0.00000 0.07688 0.07655 -1.14518 D13 -1.09383 0.00003 0.00000 0.06828 0.06785 -1.02598 D14 0.94115 -0.00013 -0.00001 0.07522 0.07495 1.01610 D15 3.04613 -0.00007 0.00000 0.07000 0.06894 3.11506 D16 3.04288 0.00014 -0.00001 0.07476 0.07402 3.11690 D17 -1.20532 -0.00003 -0.00001 0.08170 0.08112 -1.12420 D18 0.89965 0.00004 -0.00001 0.07648 0.07511 0.97476 D19 1.86032 -0.00001 -0.00001 0.21933 0.21845 2.07877 D20 -2.41750 0.00007 -0.00001 0.22342 0.22347 -2.19404 D21 -0.24714 -0.00004 0.00000 0.22740 0.22691 -0.02023 D22 -2.29158 0.00001 -0.00001 0.21664 0.21552 -2.07606 D23 -0.28621 0.00009 -0.00001 0.22073 0.22053 -0.06568 D24 1.88415 -0.00002 0.00000 0.22471 0.22398 2.10813 D25 -0.28958 0.00001 -0.00001 0.21634 0.21632 -0.07326 D26 1.71578 0.00009 -0.00001 0.22042 0.22134 1.93712 D27 -2.39704 -0.00002 0.00000 0.22440 0.22478 -2.17226 D28 2.46033 -0.00012 0.00000 -0.04909 -0.04867 2.41166 D29 -0.67527 -0.00002 0.00001 0.02108 0.02155 -0.65372 D30 0.32861 -0.00002 0.00001 -0.05072 -0.05070 0.27790 D31 -2.80699 0.00008 0.00001 0.01945 0.01952 -2.78747 D32 -1.70797 -0.00028 0.00001 -0.06162 -0.06186 -1.76983 D33 1.43961 -0.00018 0.00001 0.00855 0.00836 1.44798 D34 -0.05003 0.00003 -0.00001 0.00764 0.00796 -0.04207 D35 3.12020 -0.00002 0.00000 0.03243 0.03213 -3.13085 D36 3.09796 0.00014 0.00000 0.08250 0.08289 -3.10234 D37 -0.01499 0.00009 0.00000 0.10729 0.10705 0.09206 D38 0.53522 -0.00004 0.00000 -0.13603 -0.13675 0.39846 D39 -2.63317 0.00001 0.00000 -0.15950 -0.15985 -2.79302 D40 -1.58360 -0.00022 0.00001 -0.13038 -0.13033 -1.71393 D41 1.53119 -0.00017 0.00000 -0.15385 -0.15343 1.37777 D42 2.69735 -0.00010 0.00001 -0.13333 -0.13437 2.56298 D43 -0.47104 -0.00005 0.00001 -0.15680 -0.15747 -0.62850 Item Value Threshold Converged? Maximum Force 0.002040 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.378853 0.001800 NO RMS Displacement 0.095877 0.001200 NO Predicted change in Energy=-7.236647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.657067 0.482297 -0.145634 2 1 0 -5.651705 0.956443 0.854484 3 1 0 -6.716069 0.264040 -0.379664 4 6 0 -5.077849 1.458806 -1.181577 5 1 0 -5.420210 2.484588 -0.934489 6 1 0 -5.495180 1.230676 -2.181197 7 6 0 -4.865468 -0.824413 -0.078931 8 1 0 -5.290121 -1.494636 0.691314 9 1 0 -4.949440 -1.365940 -1.045581 10 6 0 -3.427166 -0.518104 0.201285 11 1 0 -2.930407 -1.165773 0.913264 12 6 0 -3.538662 1.469709 -1.279992 13 1 0 -3.246334 1.171063 -2.309629 14 1 0 -3.171967 2.509032 -1.146967 15 6 0 -2.836351 0.550685 -0.336503 16 1 0 -1.788750 0.778633 -0.148336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106834 0.000000 3 H 1.106296 1.770710 0.000000 4 C 1.536958 2.174218 2.180434 0.000000 5 H 2.165078 2.364158 2.630193 1.109276 0.000000 6 H 2.174809 3.052059 2.381277 1.107000 1.769802 7 C 1.529238 2.158907 2.167924 2.544410 3.462544 8 H 2.177934 2.482973 2.504648 3.503655 4.300509 9 H 2.174079 3.081702 2.494245 2.830931 3.880790 10 C 2.468525 2.747641 3.430180 2.923223 3.778672 11 H 3.357392 3.451480 4.248208 3.986011 4.789410 12 C 2.597959 3.047028 3.515700 1.542369 2.165543 13 H 3.311934 3.980387 4.072655 2.170194 2.888268 14 H 3.359471 3.544776 4.264904 2.176364 2.258393 15 C 2.827994 3.083716 3.890533 2.561865 3.282362 16 H 3.879652 3.994957 4.959515 3.514029 4.088499 6 7 8 9 10 6 H 0.000000 7 C 3.006568 0.000000 8 H 3.964933 1.105805 0.000000 9 H 2.886151 1.111177 1.774663 0.000000 10 C 3.607095 1.497017 2.159709 2.142620 0.000000 11 H 4.679393 2.201236 2.392836 2.820219 1.083125 12 C 2.167319 2.909632 3.967492 3.175870 2.481534 13 H 2.253299 3.402871 4.504295 3.306776 3.031612 14 H 2.846251 3.888509 4.888273 4.264399 3.323622 15 C 3.306760 2.464661 3.355701 2.939624 1.334386 16 H 4.251411 3.469981 4.258211 3.923545 2.118530 11 12 13 14 15 11 H 0.000000 12 C 3.482257 0.000000 13 H 3.993451 1.111214 0.000000 14 H 4.219846 1.110114 1.774113 0.000000 15 C 2.125322 1.492655 2.108597 2.145837 0.000000 16 H 2.492206 2.195546 2.636236 2.429987 1.088501 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 -0.617067 1.231854 0.326614 2 1 0 -0.725921 1.169908 1.426339 3 1 0 -1.037063 2.210820 0.028087 4 6 0 0.871695 1.159586 -0.048361 5 1 0 1.456927 1.723480 0.706635 6 1 0 1.037682 1.678161 -1.012195 7 6 0 -1.429081 0.106583 -0.316012 8 1 0 -2.489177 0.170396 -0.007906 9 1 0 -1.417420 0.217094 -1.421618 10 6 0 -0.832252 -1.213066 0.062646 11 1 0 -1.532583 -1.998295 0.319768 12 6 0 1.451728 -0.266047 -0.148544 13 1 0 1.817005 -0.428982 -1.185281 14 1 0 2.344739 -0.343407 0.506360 15 6 0 0.489895 -1.365122 0.159563 16 1 0 0.936309 -2.321901 0.424369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6817272 4.5676868 2.5630293 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 146.5225112562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997500 -0.000934 -0.000487 -0.070654 Ang= -8.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.231825799261E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002994529 0.003095147 -0.001103411 2 1 -0.000130688 0.000834299 0.000410372 3 1 0.000030655 0.001235159 -0.000237854 4 6 -0.001434491 0.002052267 0.000118138 5 1 -0.000822513 -0.001112777 -0.000541664 6 1 -0.000333619 -0.000515151 0.000682232 7 6 0.000399276 -0.003565966 -0.001241914 8 1 -0.000122085 -0.000179595 -0.000127577 9 1 0.000320673 -0.000524130 0.000664521 10 6 -0.001175522 -0.000870700 0.005423022 11 1 0.001977016 -0.002459578 -0.001103317 12 6 -0.001086192 0.001976160 -0.002353716 13 1 0.000386190 0.001145960 -0.001245130 14 1 0.000102968 -0.001271480 0.000238706 15 6 0.005161879 -0.001251424 -0.000244617 16 1 -0.000279019 0.001411809 0.000662208 ------------------------------------------------------------------- Cartesian Forces: Max 0.005423022 RMS 0.001681335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005779324 RMS 0.001166400 Search for a local minimum. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 DE= -2.39D-04 DEPred=-7.24D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00466 0.00826 0.01634 0.02034 Eigenvalues --- 0.02871 0.03115 0.03690 0.04468 0.04752 Eigenvalues --- 0.04969 0.05236 0.05841 0.07402 0.08352 Eigenvalues --- 0.08500 0.08847 0.09220 0.09615 0.10079 Eigenvalues --- 0.11532 0.12006 0.12321 0.17701 0.18314 Eigenvalues --- 0.19212 0.27083 0.28181 0.29528 0.32877 Eigenvalues --- 0.33805 0.35528 0.35849 0.36929 0.37017 Eigenvalues --- 0.37212 0.37320 0.37491 0.38194 0.41080 Eigenvalues --- 0.47943 0.68864 RFO step: Lambda=-6.53269998D-04 EMin= 6.86267901D-05 Quartic linear search produced a step of -0.11167. Iteration 1 RMS(Cart)= 0.05321730 RMS(Int)= 0.00154250 Iteration 2 RMS(Cart)= 0.00191356 RMS(Int)= 0.00024503 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00024503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09161 0.00073 0.00037 -0.00120 -0.00083 2.09079 R2 2.09060 -0.00022 -0.00009 -0.00234 -0.00243 2.08817 R3 2.90443 -0.00046 0.00031 -0.00600 -0.00587 2.89856 R4 2.88984 0.00578 0.00153 0.00238 0.00397 2.89381 R5 2.09623 -0.00090 -0.00035 -0.00195 -0.00230 2.09393 R6 2.09193 -0.00038 -0.00008 -0.00020 -0.00027 2.09165 R7 2.91466 0.00218 -0.00005 0.00005 -0.00025 2.91441 R8 2.08967 0.00007 0.00001 0.00053 0.00054 2.09021 R9 2.09982 -0.00035 -0.00011 -0.00429 -0.00440 2.09542 R10 2.82895 0.00306 0.00000 0.01057 0.01080 2.83975 R11 2.04681 0.00165 0.00032 0.00163 0.00196 2.04877 R12 2.52162 0.00439 0.00042 0.00353 0.00413 2.52576 R13 2.09989 0.00095 0.00011 0.00175 0.00186 2.10175 R14 2.09781 -0.00113 -0.00042 -0.00319 -0.00361 2.09420 R15 2.82071 0.00495 0.00164 0.00111 0.00273 2.82343 R16 2.05697 0.00014 -0.00049 0.00258 0.00209 2.05906 A1 1.85490 -0.00006 -0.00042 0.00224 0.00171 1.85661 A2 1.91244 -0.00010 -0.00097 0.00511 0.00428 1.91673 A3 1.90088 0.00008 -0.00062 0.00485 0.00436 1.90525 A4 1.92145 -0.00105 -0.00096 -0.00093 -0.00160 1.91985 A5 1.91364 0.00092 -0.00001 0.00540 0.00560 1.91923 A6 1.95759 0.00020 0.00277 -0.01560 -0.01349 1.94410 A7 1.89767 -0.00078 -0.00063 0.00032 0.00005 1.89772 A8 1.91308 -0.00037 -0.00045 -0.00072 -0.00078 1.91229 A9 2.00819 0.00032 0.00068 -0.00843 -0.00893 1.99927 A10 1.84976 -0.00008 -0.00040 -0.00182 -0.00242 1.84734 A11 1.89196 0.00084 0.00089 0.00466 0.00596 1.89792 A12 1.89658 0.00005 -0.00016 0.00646 0.00660 1.90318 A13 1.92783 0.00021 -0.00105 0.00154 0.00056 1.92839 A14 1.91704 -0.00016 0.00057 -0.00122 -0.00056 1.91648 A15 1.90781 0.00083 0.00204 -0.00371 -0.00197 1.90583 A16 1.85621 -0.00017 -0.00041 -0.00058 -0.00103 1.85517 A17 1.94185 -0.00044 -0.00043 0.00029 0.00003 1.94187 A18 1.91257 -0.00031 -0.00079 0.00382 0.00305 1.91563 A19 2.02789 0.00120 0.00083 0.00190 0.00292 2.03080 A20 2.11046 -0.00144 -0.00119 0.00230 0.00085 2.11131 A21 2.14218 0.00032 0.00065 -0.00350 -0.00267 2.13952 A22 1.89626 -0.00010 0.00042 0.00277 0.00342 1.89968 A23 1.90563 0.00001 0.00020 0.00150 0.00206 1.90769 A24 2.00960 0.00073 -0.00066 0.00615 0.00444 2.01404 A25 1.85017 -0.00029 -0.00075 -0.00249 -0.00338 1.84679 A26 1.87175 0.00023 0.00084 -0.00159 -0.00046 1.87129 A27 1.92333 -0.00065 -0.00004 -0.00695 -0.00665 1.91667 A28 2.14072 -0.00040 -0.00176 0.00714 0.00483 2.14555 A29 2.12256 0.00098 0.00180 0.00181 0.00387 2.12642 A30 2.01880 -0.00056 0.00005 -0.00848 -0.00818 2.01062 D1 -0.66262 -0.00011 0.02208 -0.12331 -0.10120 -0.76383 D2 -2.67730 0.00062 0.02315 -0.12093 -0.09792 -2.77523 D3 1.46265 0.00061 0.02323 -0.12279 -0.09956 1.36309 D4 1.37140 -0.00084 0.02048 -0.11813 -0.09754 1.27385 D5 -0.64329 -0.00012 0.02156 -0.11575 -0.09426 -0.73755 D6 -2.78652 -0.00012 0.02163 -0.11762 -0.09590 -2.88242 D7 -2.77592 -0.00028 0.02171 -0.12266 -0.10076 -2.87667 D8 1.49258 0.00045 0.02278 -0.12028 -0.09747 1.39511 D9 -0.65065 0.00045 0.02285 -0.12215 -0.09911 -0.74976 D10 0.99696 0.00044 -0.00843 0.03288 0.02451 1.02146 D11 3.03904 0.00026 -0.00922 0.03236 0.02324 3.06228 D12 -1.14518 0.00029 -0.00855 0.03399 0.02542 -1.11976 D13 -1.02598 -0.00005 -0.00758 0.02447 0.01682 -1.00917 D14 1.01610 -0.00023 -0.00837 0.02395 0.01555 1.03165 D15 3.11506 -0.00020 -0.00770 0.02558 0.01773 3.13279 D16 3.11690 0.00050 -0.00827 0.03251 0.02411 3.14101 D17 -1.12420 0.00032 -0.00906 0.03198 0.02284 -1.10136 D18 0.97476 0.00036 -0.00839 0.03361 0.02502 0.99978 D19 2.07877 0.00069 -0.02440 0.14942 0.12492 2.20369 D20 -2.19404 0.00029 -0.02496 0.14878 0.12387 -2.07016 D21 -0.02023 -0.00002 -0.02534 0.14532 0.11999 0.09976 D22 -2.07606 0.00053 -0.02407 0.14761 0.12337 -1.95269 D23 -0.06568 0.00014 -0.02463 0.14697 0.12233 0.05664 D24 2.10813 -0.00018 -0.02501 0.14352 0.11844 2.22657 D25 -0.07326 0.00091 -0.02416 0.15130 0.12717 0.05391 D26 1.93712 0.00051 -0.02472 0.15066 0.12613 2.06325 D27 -2.17226 0.00020 -0.02510 0.14720 0.12224 -2.05001 D28 2.41166 0.00123 0.00544 0.04076 0.04622 2.45787 D29 -0.65372 0.00027 -0.00241 0.03087 0.02847 -0.62525 D30 0.27790 0.00069 0.00566 0.04116 0.04683 0.32473 D31 -2.78747 -0.00027 -0.00218 0.03127 0.02909 -2.75838 D32 -1.76983 0.00136 0.00691 0.03932 0.04618 -1.72365 D33 1.44798 0.00040 -0.00093 0.02943 0.02844 1.47642 D34 -0.04207 0.00044 -0.00089 -0.00252 -0.00343 -0.04550 D35 -3.13085 -0.00015 -0.00359 -0.01374 -0.01741 3.13493 D36 -3.10234 -0.00062 -0.00926 -0.01334 -0.02256 -3.12490 D37 0.09206 -0.00121 -0.01196 -0.02455 -0.03654 0.05552 D38 0.39846 -0.00006 0.01527 -0.08834 -0.07314 0.32533 D39 -2.79302 0.00054 0.01785 -0.07748 -0.05970 -2.85273 D40 -1.71393 -0.00058 0.01455 -0.09469 -0.08006 -1.79399 D41 1.37777 0.00002 0.01713 -0.08383 -0.06662 1.31114 D42 2.56298 -0.00003 0.01501 -0.08730 -0.07243 2.49055 D43 -0.62850 0.00057 0.01759 -0.07645 -0.05899 -0.68750 Item Value Threshold Converged? Maximum Force 0.005779 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.199489 0.001800 NO RMS Displacement 0.053267 0.001200 NO Predicted change in Energy=-4.489906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.650339 0.500486 -0.132165 2 1 0 -5.600545 0.995377 0.856125 3 1 0 -6.719923 0.304932 -0.329132 4 6 0 -5.080252 1.431709 -1.209444 5 1 0 -5.471022 2.454439 -1.038805 6 1 0 -5.459630 1.125111 -2.203022 7 6 0 -4.879617 -0.821385 -0.071795 8 1 0 -5.302212 -1.480609 0.709409 9 1 0 -4.990972 -1.365400 -1.031581 10 6 0 -3.426803 -0.535026 0.184209 11 1 0 -2.914051 -1.212582 0.857563 12 6 0 -3.539838 1.491039 -1.255324 13 1 0 -3.202327 1.265226 -2.290736 14 1 0 -3.206837 2.527586 -1.048457 15 6 0 -2.834539 0.540861 -0.343161 16 1 0 -1.783840 0.765345 -0.161836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106397 0.000000 3 H 1.105010 1.770468 0.000000 4 C 1.533853 2.174319 2.175568 0.000000 5 H 2.161500 2.395077 2.585299 1.108059 0.000000 6 H 2.171399 3.065137 2.402602 1.106855 1.767101 7 C 1.531338 2.163654 2.172909 2.531982 3.466394 8 H 2.180407 2.498206 2.505320 3.494691 4.309217 9 H 2.173762 3.083550 2.504539 2.804180 3.849892 10 C 2.473153 2.742035 3.437104 2.923048 3.822498 11 H 3.376601 3.477404 4.265648 3.994650 4.856064 12 C 2.587836 2.991724 3.518185 1.542239 2.168984 13 H 3.352166 3.965728 4.140475 2.173364 2.851059 14 H 3.304455 3.421247 4.218932 2.176361 2.265387 15 C 2.823983 3.048879 3.892566 2.566571 3.331177 16 H 3.875673 3.956817 4.960331 3.522479 4.149389 6 7 8 9 10 6 H 0.000000 7 C 2.944043 0.000000 8 H 3.911114 1.106094 0.000000 9 H 2.791874 1.108847 1.772341 0.000000 10 C 3.547860 1.502734 2.164976 2.148090 0.000000 11 H 4.616488 2.209116 2.407717 2.811729 1.084160 12 C 2.172012 2.922850 3.974523 3.211712 2.487965 13 H 2.263348 3.477204 4.577117 3.421245 3.068656 14 H 2.893965 3.868807 4.852454 4.282378 3.308692 15 C 3.269791 2.472185 3.359115 2.959385 1.336574 16 H 4.219870 3.479893 4.264073 3.947433 2.123686 11 12 13 14 15 11 H 0.000000 12 C 3.487903 0.000000 13 H 4.016768 1.112197 0.000000 14 H 4.208027 1.108202 1.771110 0.000000 15 C 2.126646 1.494097 2.110218 2.140823 0.000000 16 H 2.495746 2.192231 2.606569 2.432388 1.089605 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 -0.617988 1.221429 0.348381 2 1 0 -0.685224 1.126922 1.448682 3 1 0 -1.052839 2.204651 0.092985 4 6 0 0.851084 1.167875 -0.089415 5 1 0 1.450142 1.798608 0.596952 6 1 0 0.956351 1.626974 -1.091051 7 6 0 -1.436024 0.102796 -0.303135 8 1 0 -2.491694 0.154917 0.022882 9 1 0 -1.443516 0.235126 -1.404031 10 6 0 -0.823151 -1.224432 0.044805 11 1 0 -1.513847 -2.032862 0.256421 12 6 0 1.459727 -0.248881 -0.118725 13 1 0 1.900783 -0.429657 -1.123599 14 1 0 2.305388 -0.299137 0.595729 15 6 0 0.501935 -1.363457 0.150867 16 1 0 0.960952 -2.317525 0.408352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6773289 4.5670324 2.5601874 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 146.4914790233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000019 -0.001401 -0.004852 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.295823373779E-02 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002131020 0.001172177 -0.000586919 2 1 -0.000045236 0.000720001 0.000500613 3 1 -0.000463535 0.000618139 -0.000053562 4 6 -0.000687736 0.002524688 -0.000580698 5 1 -0.000423774 -0.000325092 -0.000625787 6 1 0.000056508 -0.000631279 0.000411362 7 6 0.002786613 -0.001819121 0.000939652 8 1 0.000337521 0.000146664 -0.000136971 9 1 0.000618196 -0.000925634 -0.000014510 10 6 -0.002211059 0.000182887 0.002573753 11 1 0.000840358 -0.001634511 -0.001070736 12 6 -0.000755123 0.001486753 -0.002397897 13 1 -0.000166932 0.001224268 -0.000702347 14 1 0.000202791 -0.000102448 0.000471564 15 6 0.002712476 -0.002999979 0.000872015 16 1 -0.000670049 0.000362487 0.000400469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999979 RMS 0.001243041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004485640 RMS 0.000803052 Search for a local minimum. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 35 36 DE= -6.40D-04 DEPred=-4.49D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 5.0454D+00 1.5537D+00 Trust test= 1.43D+00 RLast= 5.18D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 -1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00374 0.00826 0.01609 0.01645 Eigenvalues --- 0.02905 0.03119 0.03664 0.04510 0.04784 Eigenvalues --- 0.04983 0.05320 0.05885 0.07279 0.08295 Eigenvalues --- 0.08477 0.08805 0.09495 0.09660 0.10078 Eigenvalues --- 0.11453 0.11822 0.12336 0.17403 0.18143 Eigenvalues --- 0.19180 0.26321 0.27779 0.28552 0.32968 Eigenvalues --- 0.34275 0.34348 0.36376 0.36985 0.37063 Eigenvalues --- 0.37202 0.37304 0.37448 0.37763 0.41765 Eigenvalues --- 0.53328 0.79588 RFO step: Lambda=-7.18166426D-04 EMin= 4.67202758D-05 Quartic linear search produced a step of 1.91364. Iteration 1 RMS(Cart)= 0.11038581 RMS(Int)= 0.03473638 Iteration 2 RMS(Cart)= 0.03294000 RMS(Int)= 0.00327764 Iteration 3 RMS(Cart)= 0.00085551 RMS(Int)= 0.00318163 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00318163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09079 0.00077 -0.00158 0.00127 -0.00031 2.09048 R2 2.08817 0.00035 -0.00465 0.00241 -0.00224 2.08593 R3 2.89856 0.00121 -0.01123 0.00491 -0.00869 2.88987 R4 2.89381 0.00422 0.00759 0.01177 0.02048 2.91429 R5 2.09393 -0.00025 -0.00440 -0.00031 -0.00471 2.08922 R6 2.09165 -0.00021 -0.00052 -0.00078 -0.00130 2.09035 R7 2.91441 0.00109 -0.00047 -0.00231 -0.00586 2.90855 R8 2.09021 -0.00031 0.00104 -0.00152 -0.00048 2.08973 R9 2.09542 0.00040 -0.00843 0.00242 -0.00601 2.08941 R10 2.83975 -0.00120 0.02067 -0.00633 0.01732 2.85708 R11 2.04877 0.00075 0.00374 0.00230 0.00604 2.05481 R12 2.52576 0.00113 0.00791 -0.00256 0.00754 2.53330 R13 2.10175 0.00035 0.00355 -0.00094 0.00261 2.10436 R14 2.09420 0.00005 -0.00691 0.00222 -0.00469 2.08951 R15 2.82343 0.00449 0.00521 0.01019 0.01488 2.83832 R16 2.05906 -0.00050 0.00399 -0.00225 0.00174 2.06080 A1 1.85661 -0.00004 0.00328 -0.00340 -0.00162 1.85500 A2 1.91673 -0.00023 0.00820 -0.00580 0.00398 1.92070 A3 1.90525 -0.00017 0.00835 0.00148 0.01193 1.91717 A4 1.91985 -0.00057 -0.00307 -0.00369 -0.00298 1.91687 A5 1.91923 0.00059 0.01071 0.00014 0.01370 1.93293 A6 1.94410 0.00039 -0.02581 0.01060 -0.02385 1.92025 A7 1.89772 -0.00022 0.00010 0.00436 0.00989 1.90760 A8 1.91229 0.00013 -0.00150 -0.00681 -0.00437 1.90792 A9 1.99927 -0.00042 -0.01708 0.00034 -0.03166 1.96760 A10 1.84734 -0.00010 -0.00463 -0.00063 -0.00769 1.83965 A11 1.89792 0.00077 0.01140 0.00399 0.02027 1.91819 A12 1.90318 -0.00014 0.01263 -0.00121 0.01529 1.91847 A13 1.92839 0.00026 0.00108 -0.00464 -0.00272 1.92567 A14 1.91648 0.00019 -0.00107 0.00594 0.00566 1.92213 A15 1.90583 0.00069 -0.00378 0.01050 0.00382 1.90965 A16 1.85517 -0.00008 -0.00198 -0.00215 -0.00451 1.85066 A17 1.94187 -0.00052 0.00006 -0.00284 -0.00077 1.94111 A18 1.91563 -0.00057 0.00584 -0.00718 -0.00160 1.91403 A19 2.03080 0.00019 0.00558 -0.00066 0.00601 2.03682 A20 2.11131 -0.00046 0.00163 0.00625 0.00342 2.11473 A21 2.13952 0.00030 -0.00511 -0.00389 -0.00790 2.13161 A22 1.89968 -0.00029 0.00654 0.00031 0.01009 1.90978 A23 1.90769 0.00020 0.00395 0.00044 0.00883 1.91652 A24 2.01404 -0.00016 0.00850 -0.00176 -0.00717 2.00687 A25 1.84679 -0.00023 -0.00647 -0.00113 -0.00937 1.83742 A26 1.87129 0.00055 -0.00089 0.00803 0.01209 1.88338 A27 1.91667 -0.00009 -0.01273 -0.00566 -0.01463 1.90204 A28 2.14555 0.00050 0.00924 0.01431 0.01606 2.16161 A29 2.12642 -0.00013 0.00740 -0.00788 0.00291 2.12934 A30 2.01062 -0.00036 -0.01565 -0.00612 -0.01838 1.99224 D1 -0.76383 0.00007 -0.19367 -0.01906 -0.21272 -0.97654 D2 -2.77523 0.00024 -0.18739 -0.01702 -0.20660 -2.98183 D3 1.36309 0.00063 -0.19052 -0.01041 -0.20097 1.16211 D4 1.27385 -0.00044 -0.18666 -0.02878 -0.21409 1.05976 D5 -0.73755 -0.00027 -0.18038 -0.02674 -0.20798 -0.94553 D6 -2.88242 0.00012 -0.18351 -0.02012 -0.20235 -3.08477 D7 -2.87667 0.00018 -0.19281 -0.02398 -0.21473 -3.09140 D8 1.39511 0.00035 -0.18653 -0.02194 -0.20862 1.18649 D9 -0.74976 0.00074 -0.18966 -0.01533 -0.20299 -0.95275 D10 1.02146 0.00016 0.04689 -0.03771 0.00985 1.03131 D11 3.06228 0.00034 0.04447 -0.03950 0.00611 3.06839 D12 -1.11976 0.00018 0.04864 -0.03813 0.01005 -1.10971 D13 -1.00917 -0.00004 0.03219 -0.03455 -0.00325 -1.01242 D14 1.03165 0.00014 0.02976 -0.03635 -0.00699 1.02466 D15 3.13279 -0.00002 0.03393 -0.03497 -0.00305 3.12974 D16 3.14101 0.00002 0.04613 -0.03713 0.00728 -3.13490 D17 -1.10136 0.00019 0.04371 -0.03893 0.00354 -1.09782 D18 0.99978 0.00003 0.04788 -0.03756 0.00748 1.00726 D19 2.20369 0.00060 0.23905 0.07335 0.31007 2.51376 D20 -2.07016 0.00028 0.23705 0.07241 0.30933 -1.76084 D21 0.09976 0.00021 0.22962 0.06389 0.29162 0.39138 D22 -1.95269 0.00062 0.23609 0.08221 0.31597 -1.63672 D23 0.05664 0.00030 0.23409 0.08126 0.31523 0.37187 D24 2.22657 0.00022 0.22666 0.07274 0.29752 2.52409 D25 0.05391 0.00084 0.24336 0.08296 0.32653 0.38044 D26 2.06325 0.00052 0.24136 0.08201 0.32579 2.38903 D27 -2.05001 0.00045 0.23393 0.07350 0.30808 -1.74194 D28 2.45787 0.00091 0.08844 0.07554 0.16457 2.62244 D29 -0.62525 0.00026 0.05448 0.04399 0.09866 -0.52658 D30 0.32473 0.00046 0.08962 0.07610 0.16591 0.49064 D31 -2.75838 -0.00020 0.05566 0.04456 0.10000 -2.65838 D32 -1.72365 0.00123 0.08838 0.08495 0.17292 -1.55073 D33 1.47642 0.00057 0.05442 0.05340 0.10701 1.58343 D34 -0.04550 0.00042 -0.00656 0.00831 0.00212 -0.04338 D35 3.13493 -0.00002 -0.03331 -0.00155 -0.03544 3.09949 D36 -3.12490 -0.00027 -0.04317 -0.02538 -0.06791 3.09038 D37 0.05552 -0.00071 -0.06992 -0.03524 -0.10547 -0.04995 D38 0.32533 -0.00028 -0.13996 -0.06371 -0.20432 0.12101 D39 -2.85273 0.00013 -0.11425 -0.05453 -0.16904 -3.02176 D40 -1.79399 -0.00022 -0.15320 -0.06895 -0.22165 -2.01564 D41 1.31114 0.00019 -0.12749 -0.05976 -0.18637 1.12478 D42 2.49055 -0.00020 -0.13860 -0.06907 -0.20964 2.28091 D43 -0.68750 0.00021 -0.11289 -0.05989 -0.17436 -0.86186 Item Value Threshold Converged? Maximum Force 0.004486 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.506029 0.001800 NO RMS Displacement 0.134548 0.001200 NO Predicted change in Energy=-1.360694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.637715 0.545444 -0.117071 2 1 0 -5.516766 1.095167 0.835257 3 1 0 -6.723169 0.399243 -0.254339 4 6 0 -5.075128 1.371670 -1.274423 5 1 0 -5.568471 2.360922 -1.290785 6 1 0 -5.347536 0.891595 -2.233028 7 6 0 -4.909804 -0.811614 -0.034333 8 1 0 -5.317502 -1.416277 0.796959 9 1 0 -5.090223 -1.396937 -0.954848 10 6 0 -3.426102 -0.576477 0.136492 11 1 0 -2.871318 -1.333990 0.684886 12 6 0 -3.548447 1.548790 -1.191843 13 1 0 -3.117760 1.533005 -2.218642 14 1 0 -3.308644 2.550890 -0.790710 15 6 0 -2.832717 0.511463 -0.374773 16 1 0 -1.771447 0.714212 -0.226953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106233 0.000000 3 H 1.103824 1.768315 0.000000 4 C 1.529254 2.173073 2.168462 0.000000 5 H 2.162952 2.474846 2.501147 1.105566 0.000000 6 H 2.163631 3.079683 2.459672 1.106165 1.759419 7 C 1.542176 2.181835 2.191545 2.516323 3.475270 8 H 2.187769 2.519628 2.525320 3.481668 4.323065 9 H 2.185054 3.097902 2.526557 2.787030 3.803036 10 C 2.492836 2.766503 3.460554 2.916375 3.905788 11 H 3.439239 3.594692 4.327009 4.002033 4.983000 12 C 2.554776 2.861675 3.504174 1.539138 2.179414 13 H 3.426668 3.908098 4.259446 2.179190 2.748154 14 H 3.146455 3.104625 4.071395 2.178303 2.322279 15 C 2.817017 3.001500 3.893934 2.564709 3.426941 16 H 3.871510 3.911628 4.961805 3.527570 4.273263 6 7 8 9 10 6 H 0.000000 7 C 2.815455 0.000000 8 H 3.808936 1.105840 0.000000 9 H 2.633881 1.105668 1.766595 0.000000 10 C 3.385524 1.511901 2.172298 2.152552 0.000000 11 H 4.427088 2.223866 2.450133 2.759752 1.087358 12 C 2.180068 2.960512 3.984535 3.333249 2.509224 13 H 2.320241 3.671494 4.757203 3.751313 3.176735 14 H 2.998436 3.800297 4.721718 4.334317 3.264035 15 C 3.149909 2.486107 3.356084 3.012443 1.340564 16 H 4.104170 3.494930 4.261677 4.000132 2.129755 11 12 13 14 15 11 H 0.000000 12 C 3.505858 0.000000 13 H 4.087893 1.113578 0.000000 14 H 4.178628 1.105720 1.763948 0.000000 15 C 2.128395 1.501972 2.127122 2.135128 0.000000 16 H 2.497259 2.187524 2.539646 2.460524 1.090528 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 -0.541102 1.239956 0.380572 2 1 0 -0.516701 1.112319 1.479146 3 1 0 -0.940170 2.252322 0.195399 4 6 0 0.872457 1.126871 -0.191863 5 1 0 1.528297 1.864747 0.305819 6 1 0 0.859445 1.417940 -1.258967 7 6 0 -1.453690 0.169034 -0.250787 8 1 0 -2.479286 0.250647 0.154643 9 1 0 -1.541490 0.337994 -1.339936 10 6 0 -0.871319 -1.202362 0.006041 11 1 0 -1.576851 -2.026124 0.083415 12 6 0 1.464107 -0.285961 -0.040853 13 1 0 2.086687 -0.523990 -0.932925 14 1 0 2.162058 -0.310254 0.816404 15 6 0 0.451861 -1.383556 0.122129 16 1 0 0.884131 -2.359499 0.345577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6795185 4.5464319 2.5523864 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 146.3822898970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.002516 -0.004840 0.017442 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.422203971064E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 -0.000287745 -0.004458822 0.000475611 2 1 0.000406917 -0.000408785 0.000429342 3 1 -0.000398406 -0.001116056 0.000430242 4 6 0.000441782 0.002115121 -0.001766809 5 1 0.000636089 0.001036103 -0.000340998 6 1 0.000945102 -0.000737917 -0.000577760 7 6 0.005171285 0.004295271 0.003972489 8 1 0.000977960 0.000664284 0.000117486 9 1 0.000371121 -0.000704621 -0.000950660 10 6 -0.003839011 0.002509900 -0.004018835 11 1 -0.001818760 0.000845381 0.000197284 12 6 0.001477766 -0.000780676 -0.000757068 13 1 -0.001137463 0.000301695 0.000776993 14 1 -0.000243079 0.001456219 0.001344831 15 6 -0.001969354 -0.003614540 0.001167641 16 1 -0.000734205 -0.001402558 -0.000499788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171285 RMS 0.001876558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007896804 RMS 0.001316484 Search for a local minimum. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 DE= -1.26D-03 DEPred=-1.36D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 5.0454D+00 3.8285D+00 Trust test= 9.29D-01 RLast= 1.28D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 0 ITU= -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00271 0.00886 0.01622 0.01656 Eigenvalues --- 0.02961 0.03207 0.03696 0.04522 0.04790 Eigenvalues --- 0.04950 0.05388 0.05917 0.07065 0.08115 Eigenvalues --- 0.08410 0.08715 0.09444 0.09569 0.10151 Eigenvalues --- 0.11105 0.11791 0.12298 0.17436 0.17640 Eigenvalues --- 0.19388 0.26950 0.27415 0.28310 0.33290 Eigenvalues --- 0.33614 0.34347 0.36436 0.36978 0.37049 Eigenvalues --- 0.37113 0.37329 0.37494 0.37603 0.39819 Eigenvalues --- 0.54432 0.89013 RFO step: Lambda=-5.98584560D-04 EMin= 3.35174492D-04 Quartic linear search produced a step of 0.20268. Iteration 1 RMS(Cart)= 0.06321496 RMS(Int)= 0.00239831 Iteration 2 RMS(Cart)= 0.00268481 RMS(Int)= 0.00100478 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00100478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09048 0.00021 -0.00006 -0.00093 -0.00099 2.08949 R2 2.08593 0.00049 -0.00045 -0.00040 -0.00086 2.08507 R3 2.88987 0.00344 -0.00176 0.00247 0.00026 2.89014 R4 2.91429 -0.00359 0.00415 -0.00692 -0.00243 2.91186 R5 2.08922 0.00065 -0.00095 -0.00062 -0.00157 2.08764 R6 2.09035 0.00059 -0.00026 -0.00026 -0.00052 2.08983 R7 2.90855 -0.00056 -0.00119 0.00012 -0.00199 2.90656 R8 2.08973 -0.00064 -0.00010 -0.00076 -0.00085 2.08888 R9 2.08941 0.00110 -0.00122 0.00219 0.00097 2.09038 R10 2.85708 -0.00790 0.00351 -0.00189 0.00254 2.85962 R11 2.05481 -0.00142 0.00122 -0.00027 0.00095 2.05576 R12 2.53330 -0.00476 0.00153 -0.00213 -0.00008 2.53322 R13 2.10436 -0.00116 0.00053 -0.00328 -0.00275 2.10161 R14 2.08951 0.00175 -0.00095 0.00194 0.00099 2.09050 R15 2.83832 -0.00012 0.00302 -0.00103 0.00164 2.83996 R16 2.06080 -0.00104 0.00035 0.00029 0.00065 2.06144 A1 1.85500 0.00015 -0.00033 0.00132 0.00059 1.85558 A2 1.92070 -0.00019 0.00081 -0.00157 -0.00030 1.92040 A3 1.91717 -0.00070 0.00242 -0.00319 -0.00033 1.91684 A4 1.91687 0.00106 -0.00060 0.00325 0.00366 1.92053 A5 1.93293 -0.00046 0.00278 -0.00027 0.00344 1.93637 A6 1.92025 0.00014 -0.00483 0.00046 -0.00677 1.91348 A7 1.90760 0.00092 0.00200 0.00184 0.00541 1.91301 A8 1.90792 0.00087 -0.00089 -0.00078 -0.00048 1.90744 A9 1.96760 -0.00136 -0.00642 -0.00228 -0.01307 1.95454 A10 1.83965 0.00009 -0.00156 0.00266 0.00038 1.84003 A11 1.91819 0.00014 0.00411 0.00090 0.00658 1.92477 A12 1.91847 -0.00056 0.00310 -0.00201 0.00207 1.92054 A13 1.92567 -0.00006 -0.00055 -0.00096 -0.00112 1.92455 A14 1.92213 0.00019 0.00115 -0.00297 -0.00161 1.92052 A15 1.90965 0.00074 0.00077 0.01207 0.01176 1.92141 A16 1.85066 0.00035 -0.00091 -0.00150 -0.00257 1.84809 A17 1.94111 -0.00048 -0.00016 -0.00325 -0.00283 1.93828 A18 1.91403 -0.00077 -0.00032 -0.00401 -0.00429 1.90974 A19 2.03682 -0.00213 0.00122 -0.00679 -0.00501 2.03180 A20 2.11473 0.00197 0.00069 0.00749 0.00651 2.12124 A21 2.13161 0.00016 -0.00160 -0.00073 -0.00176 2.12985 A22 1.90978 -0.00074 0.00205 0.00276 0.00612 1.91590 A23 1.91652 0.00053 0.00179 -0.00173 0.00121 1.91773 A24 2.00687 -0.00125 -0.00145 -0.00357 -0.00963 1.99724 A25 1.83742 0.00018 -0.00190 0.00286 0.00040 1.83782 A26 1.88338 0.00088 0.00245 0.00682 0.01090 1.89427 A27 1.90204 0.00053 -0.00297 -0.00645 -0.00812 1.89392 A28 2.16161 0.00065 0.00325 0.00165 0.00205 2.16365 A29 2.12934 -0.00120 0.00059 0.00274 0.00464 2.13398 A30 1.99224 0.00055 -0.00372 -0.00438 -0.00680 1.98544 D1 -0.97654 0.00011 -0.04311 -0.02689 -0.06996 -1.04650 D2 -2.98183 -0.00098 -0.04187 -0.03066 -0.07313 -3.05496 D3 1.16211 0.00003 -0.04073 -0.02596 -0.06660 1.09551 D4 1.05976 0.00081 -0.04339 -0.02429 -0.06726 0.99250 D5 -0.94553 -0.00029 -0.04215 -0.02805 -0.07043 -1.01596 D6 -3.08477 0.00072 -0.04101 -0.02336 -0.06390 3.13451 D7 -3.09140 0.00102 -0.04352 -0.02219 -0.06500 3.12678 D8 1.18649 -0.00008 -0.04228 -0.02596 -0.06817 1.11832 D9 -0.95275 0.00093 -0.04114 -0.02127 -0.06165 -1.01440 D10 1.03131 -0.00044 0.00200 -0.02634 -0.02414 1.00717 D11 3.06839 0.00006 0.00124 -0.03051 -0.02890 3.03949 D12 -1.10971 -0.00030 0.00204 -0.02967 -0.02774 -1.13745 D13 -1.01242 0.00007 -0.00066 -0.02584 -0.02672 -1.03914 D14 1.02466 0.00058 -0.00142 -0.03002 -0.03149 0.99318 D15 3.12974 0.00022 -0.00062 -0.02918 -0.03032 3.09942 D16 -3.13490 -0.00104 0.00148 -0.03006 -0.02906 3.11923 D17 -1.09782 -0.00053 0.00072 -0.03424 -0.03382 -1.13163 D18 1.00726 -0.00090 0.00152 -0.03340 -0.03265 0.97461 D19 2.51376 -0.00008 0.06284 0.07950 0.14169 2.65545 D20 -1.76084 0.00002 0.06269 0.08353 0.14632 -1.61451 D21 0.39138 0.00021 0.05910 0.07097 0.12956 0.52094 D22 -1.63672 0.00027 0.06404 0.08095 0.14431 -1.49241 D23 0.37187 0.00037 0.06389 0.08498 0.14894 0.52081 D24 2.52409 0.00056 0.06030 0.07242 0.13218 2.65626 D25 0.38044 0.00014 0.06618 0.08354 0.14979 0.53023 D26 2.38903 0.00024 0.06603 0.08756 0.15442 2.54346 D27 -1.74194 0.00044 0.06244 0.07500 0.13766 -1.60428 D28 2.62244 -0.00026 0.03335 0.03848 0.07216 2.69460 D29 -0.52658 0.00026 0.02000 0.03404 0.05422 -0.47236 D30 0.49064 -0.00037 0.03363 0.03363 0.06742 0.55806 D31 -2.65838 0.00014 0.02027 0.02919 0.04947 -2.60891 D32 -1.55073 -0.00004 0.03505 0.03989 0.07487 -1.47587 D33 1.58343 0.00048 0.02169 0.03545 0.05692 1.64035 D34 -0.04338 0.00001 0.00043 0.01715 0.01797 -0.02540 D35 3.09949 -0.00016 -0.00718 0.00665 -0.00040 3.09908 D36 3.09038 0.00055 -0.01376 0.01244 -0.00100 3.08938 D37 -0.04995 0.00038 -0.02138 0.00195 -0.01937 -0.06932 D38 0.12101 -0.00114 -0.04141 -0.07402 -0.11534 0.00566 D39 -3.02176 -0.00098 -0.03426 -0.06426 -0.09836 -3.12013 D40 -2.01564 0.00000 -0.04492 -0.08035 -0.12494 -2.14058 D41 1.12478 0.00016 -0.03777 -0.07059 -0.10795 1.01682 D42 2.28091 -0.00094 -0.04249 -0.08398 -0.12690 2.15401 D43 -0.86186 -0.00078 -0.03534 -0.07422 -0.10991 -0.97177 Item Value Threshold Converged? Maximum Force 0.007897 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.256967 0.001800 NO RMS Displacement 0.063245 0.001200 NO Predicted change in Energy=-4.539986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.638639 0.559539 -0.120871 2 1 0 -5.507348 1.132273 0.815788 3 1 0 -6.725700 0.421591 -0.250089 4 6 0 -5.066352 1.346581 -1.300743 5 1 0 -5.591902 2.314115 -1.390800 6 1 0 -5.283273 0.805416 -2.240465 7 6 0 -4.920569 -0.799104 -0.007729 8 1 0 -5.310521 -1.367538 0.856390 9 1 0 -5.136516 -1.417341 -0.899237 10 6 0 -3.426510 -0.589215 0.109114 11 1 0 -2.865101 -1.375130 0.609717 12 6 0 -3.551561 1.573666 -1.160959 13 1 0 -3.090849 1.668986 -2.168668 14 1 0 -3.360935 2.541445 -0.660119 15 6 0 -2.828360 0.494624 -0.405194 16 1 0 -1.758611 0.677197 -0.294288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105709 0.000000 3 H 1.103371 1.767921 0.000000 4 C 1.529394 2.172581 2.170925 0.000000 5 H 2.166435 2.504581 2.483620 1.104733 0.000000 6 H 2.163197 3.081838 2.487873 1.105890 1.758794 7 C 1.540888 2.180070 2.192563 2.509403 3.472133 8 H 2.185481 2.507877 2.535353 3.475527 4.322454 9 H 2.183125 3.095054 2.515665 2.793814 3.791144 10 C 2.503207 2.791558 3.469209 2.902428 3.920203 11 H 3.459655 3.648425 4.344156 3.987866 5.004801 12 C 2.542859 2.815574 3.497445 1.538083 2.182678 13 H 3.451895 3.877435 4.295239 2.181708 2.697505 14 H 3.067031 2.961614 3.997943 2.178657 2.358556 15 C 2.825371 3.012370 3.901109 2.556647 3.452409 16 H 3.885684 3.936038 4.973858 3.521673 4.309984 6 7 8 9 10 6 H 0.000000 7 C 2.773293 0.000000 8 H 3.783251 1.105387 0.000000 9 H 2.600208 1.106182 1.764932 0.000000 10 C 3.303497 1.513247 2.171106 2.150973 0.000000 11 H 4.327341 2.222159 2.457841 2.727279 1.087862 12 C 2.180452 2.972231 3.976722 3.395100 2.511330 13 H 2.357463 3.756195 4.826841 3.914284 3.224970 14 H 3.034250 3.743974 4.623941 4.345325 3.224446 15 C 3.080813 2.491796 3.349681 3.037643 1.340524 16 H 4.028311 3.501366 4.256885 4.020360 2.132703 11 12 13 14 15 11 H 0.000000 12 C 3.507408 0.000000 13 H 4.127593 1.112123 0.000000 14 H 4.147034 1.106244 1.763477 0.000000 15 C 2.127763 1.502840 2.134916 2.130281 0.000000 16 H 2.500718 2.183906 2.504357 2.485296 1.090870 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 -0.600417 1.214867 0.378215 2 1 0 -0.537257 1.099001 1.476021 3 1 0 -1.055969 2.203242 0.196516 4 6 0 0.799447 1.162233 -0.235508 5 1 0 1.417381 1.978216 0.180142 6 1 0 0.730895 1.368259 -1.319873 7 6 0 -1.469294 0.090053 -0.216916 8 1 0 -2.477248 0.104107 0.236639 9 1 0 -1.621770 0.261182 -1.299092 10 6 0 -0.798265 -1.250265 -0.009111 11 1 0 -1.452007 -2.119263 0.021026 12 6 0 1.481103 -0.196149 0.000804 13 1 0 2.205956 -0.400752 -0.817453 14 1 0 2.087705 -0.156857 0.925069 15 6 0 0.533361 -1.358157 0.101059 16 1 0 1.026700 -2.312625 0.289751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6841989 4.5496999 2.5520424 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 146.4087804618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999584 0.002713 -0.001494 -0.028690 Ang= 3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.482780001889E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000238129 -0.003871319 0.000651992 2 1 0.000208276 -0.000134038 0.000694189 3 1 -0.000410764 -0.001253629 0.000347559 4 6 0.000474072 0.001974775 -0.002021556 5 1 0.000835474 0.001314027 -0.000214128 6 1 0.001016890 -0.000663529 -0.000849356 7 6 0.005893472 0.003298342 0.003296898 8 1 0.000968863 0.000482537 0.000477536 9 1 0.000381760 -0.000752909 -0.000930496 10 6 -0.004290428 0.002464361 -0.004673018 11 1 -0.001873866 0.001195835 0.000678625 12 6 0.001252876 -0.000593230 -0.000077035 13 1 -0.001257660 -0.000161623 0.000568669 14 1 -0.000494421 0.001657902 0.001241543 15 6 -0.002141272 -0.002824266 0.001289713 16 1 -0.000801401 -0.002133236 -0.000481134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005893472 RMS 0.001881781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008582337 RMS 0.001400297 Search for a local minimum. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -6.06D-04 DEPred=-4.54D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 5.0454D+00 1.7412D+00 Trust test= 1.33D+00 RLast= 5.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00170 0.00802 0.01629 0.01706 Eigenvalues --- 0.02979 0.03138 0.03656 0.04421 0.04819 Eigenvalues --- 0.04939 0.05272 0.05766 0.07025 0.08014 Eigenvalues --- 0.08223 0.08779 0.09437 0.09652 0.10268 Eigenvalues --- 0.11004 0.11754 0.12147 0.16993 0.17463 Eigenvalues --- 0.19603 0.26510 0.27399 0.28023 0.32682 Eigenvalues --- 0.33317 0.34196 0.36194 0.36657 0.36994 Eigenvalues --- 0.37117 0.37292 0.37416 0.37615 0.38996 Eigenvalues --- 0.46374 0.71577 RFO step: Lambda=-1.28389112D-03 EMin= 5.49000923D-04 Quartic linear search produced a step of 1.19509. Iteration 1 RMS(Cart)= 0.10503110 RMS(Int)= 0.00649475 Iteration 2 RMS(Cart)= 0.00743907 RMS(Int)= 0.00200801 Iteration 3 RMS(Cart)= 0.00003327 RMS(Int)= 0.00200776 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00200776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08949 0.00054 -0.00118 0.00475 0.00357 2.09306 R2 2.08507 0.00052 -0.00102 0.00489 0.00387 2.08894 R3 2.89014 0.00357 0.00032 0.01607 0.01654 2.90667 R4 2.91186 -0.00286 -0.00291 -0.00126 -0.00388 2.90798 R5 2.08764 0.00077 -0.00188 0.00234 0.00045 2.08810 R6 2.08983 0.00085 -0.00062 0.00392 0.00329 2.09312 R7 2.90656 -0.00106 -0.00238 0.00584 0.00229 2.90884 R8 2.08888 -0.00022 -0.00102 0.00117 0.00015 2.08903 R9 2.09038 0.00110 0.00116 0.01055 0.01171 2.10210 R10 2.85962 -0.00858 0.00304 -0.02450 -0.02042 2.83920 R11 2.05576 -0.00152 0.00114 0.00055 0.00169 2.05745 R12 2.53322 -0.00497 -0.00009 -0.00637 -0.00610 2.52712 R13 2.10161 -0.00105 -0.00329 -0.00397 -0.00726 2.09435 R14 2.09050 0.00193 0.00118 0.01020 0.01139 2.10188 R15 2.83996 -0.00013 0.00196 0.00432 0.00568 2.84563 R16 2.06144 -0.00119 0.00077 -0.00333 -0.00255 2.05889 A1 1.85558 0.00015 0.00070 -0.00434 -0.00451 1.85107 A2 1.92040 -0.00025 -0.00036 -0.01202 -0.01082 1.90958 A3 1.91684 -0.00055 -0.00039 -0.00911 -0.00866 1.90818 A4 1.92053 0.00104 0.00438 0.00218 0.00815 1.92869 A5 1.93637 -0.00064 0.00411 -0.01150 -0.00531 1.93106 A6 1.91348 0.00024 -0.00810 0.03318 0.01986 1.93334 A7 1.91301 0.00119 0.00646 0.00154 0.01030 1.92332 A8 1.90744 0.00091 -0.00057 -0.00182 -0.00069 1.90675 A9 1.95454 -0.00150 -0.01562 0.01496 -0.00740 1.94714 A10 1.84003 0.00011 0.00046 0.00555 0.00495 1.84498 A11 1.92477 -0.00005 0.00786 -0.00628 0.00435 1.92911 A12 1.92054 -0.00054 0.00247 -0.01458 -0.01091 1.90963 A13 1.92455 0.00012 -0.00133 -0.00883 -0.00819 1.91636 A14 1.92052 0.00034 -0.00193 0.00274 0.00134 1.92186 A15 1.92141 0.00029 0.01406 0.02549 0.03522 1.95663 A16 1.84809 0.00032 -0.00307 -0.00129 -0.00511 1.84297 A17 1.93828 -0.00040 -0.00338 -0.00599 -0.00808 1.93020 A18 1.90974 -0.00068 -0.00512 -0.01341 -0.01745 1.89229 A19 2.03180 -0.00225 -0.00599 -0.01570 -0.01951 2.01229 A20 2.12124 0.00227 0.00778 0.01836 0.02106 2.14230 A21 2.12985 -0.00001 -0.00211 -0.00288 -0.00269 2.12716 A22 1.91590 -0.00087 0.00732 -0.00679 0.00345 1.91935 A23 1.91773 0.00044 0.00145 -0.00652 -0.00374 1.91399 A24 1.99724 -0.00137 -0.01151 -0.00020 -0.02007 1.97717 A25 1.83782 0.00025 0.00048 0.00259 0.00213 1.83995 A26 1.89427 0.00095 0.01302 0.01612 0.03208 1.92635 A27 1.89392 0.00075 -0.00971 -0.00470 -0.01232 1.88160 A28 2.16365 0.00073 0.00245 0.00449 0.00022 2.16387 A29 2.13398 -0.00192 0.00554 -0.01815 -0.00944 2.12454 A30 1.98544 0.00119 -0.00812 0.01358 0.00854 1.99398 D1 -1.04650 0.00033 -0.08360 0.07443 -0.00915 -1.05565 D2 -3.05496 -0.00097 -0.08740 0.06795 -0.02047 -3.07543 D3 1.09551 0.00008 -0.07959 0.07773 -0.00137 1.09414 D4 0.99250 0.00098 -0.08038 0.06330 -0.01628 0.97622 D5 -1.01596 -0.00032 -0.08417 0.05682 -0.02760 -1.04356 D6 3.13451 0.00073 -0.07637 0.06660 -0.00850 3.12601 D7 3.12678 0.00101 -0.07768 0.07216 -0.00409 3.12268 D8 1.11832 -0.00029 -0.08147 0.06568 -0.01541 1.10290 D9 -1.01440 0.00076 -0.07367 0.07546 0.00368 -1.01071 D10 1.00717 -0.00059 -0.02885 -0.09621 -0.12464 0.88253 D11 3.03949 0.00007 -0.03454 -0.10137 -0.13487 2.90462 D12 -1.13745 -0.00036 -0.03315 -0.09994 -0.13284 -1.27028 D13 -1.03914 -0.00005 -0.03194 -0.07833 -0.11075 -1.14989 D14 0.99318 0.00061 -0.03763 -0.08349 -0.12098 0.87220 D15 3.09942 0.00018 -0.03624 -0.08206 -0.11894 2.98048 D16 3.11923 -0.00110 -0.03473 -0.09577 -0.13102 2.98821 D17 -1.13163 -0.00043 -0.04042 -0.10094 -0.14125 -1.27289 D18 0.97461 -0.00087 -0.03902 -0.09950 -0.13921 0.83540 D19 2.65545 -0.00029 0.16933 0.01764 0.18587 2.84132 D20 -1.61451 -0.00024 0.17487 0.01318 0.18827 -1.42624 D21 0.52094 0.00010 0.15484 0.00188 0.15569 0.67663 D22 -1.49241 0.00016 0.17246 0.02551 0.19703 -1.29538 D23 0.52081 0.00021 0.17800 0.02106 0.19943 0.72024 D24 2.65626 0.00055 0.15796 0.00975 0.16685 2.82312 D25 0.53023 -0.00006 0.17901 0.02002 0.19915 0.72938 D26 2.54346 -0.00001 0.18455 0.01556 0.20154 2.74500 D27 -1.60428 0.00034 0.16451 0.00426 0.16897 -1.43531 D28 2.69460 -0.00035 0.08624 0.05624 0.14389 2.83849 D29 -0.47236 0.00038 0.06479 0.04657 0.11277 -0.35960 D30 0.55806 -0.00043 0.08057 0.05394 0.13542 0.69348 D31 -2.60891 0.00030 0.05912 0.04428 0.10430 -2.50461 D32 -1.47587 -0.00017 0.08947 0.06716 0.15647 -1.31940 D33 1.64035 0.00056 0.06803 0.05750 0.12535 1.76570 D34 -0.02540 0.00007 0.02148 0.03447 0.05739 0.03199 D35 3.09908 -0.00001 -0.00048 0.02866 0.02926 3.12834 D36 3.08938 0.00081 -0.00119 0.02410 0.02405 3.11343 D37 -0.06932 0.00073 -0.02315 0.01829 -0.00409 -0.07340 D38 0.00566 -0.00119 -0.13785 -0.06199 -0.19922 -0.19355 D39 -3.12013 -0.00109 -0.11755 -0.05634 -0.17282 2.99024 D40 -2.14058 0.00016 -0.14931 -0.06526 -0.21384 -2.35442 D41 1.01682 0.00027 -0.12902 -0.05961 -0.18744 0.82938 D42 2.15401 -0.00100 -0.15165 -0.07418 -0.22641 1.92760 D43 -0.97177 -0.00090 -0.13136 -0.06853 -0.20002 -1.17179 Item Value Threshold Converged? Maximum Force 0.008582 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.405574 0.001800 NO RMS Displacement 0.105649 0.001200 NO Predicted change in Energy=-1.255410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.656910 0.560258 -0.154406 2 1 0 -5.582972 1.171060 0.766586 3 1 0 -6.735956 0.387273 -0.320786 4 6 0 -5.047727 1.337604 -1.333608 5 1 0 -5.595781 2.284191 -1.490371 6 1 0 -5.184369 0.754138 -2.265137 7 6 0 -4.920155 -0.773842 0.058623 8 1 0 -5.261881 -1.244351 0.998785 9 1 0 -5.186536 -1.491136 -0.748794 10 6 0 -3.427754 -0.600609 0.066425 11 1 0 -2.865706 -1.427272 0.497843 12 6 0 -3.548593 1.611353 -1.116615 13 1 0 -3.070401 1.883607 -2.078646 14 1 0 -3.421609 2.500862 -0.461031 15 6 0 -2.819776 0.459611 -0.476397 16 1 0 -1.736624 0.574360 -0.450625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107598 0.000000 3 H 1.105417 1.768071 0.000000 4 C 1.538144 2.173715 2.186105 0.000000 5 H 2.181853 2.516561 2.503243 1.104973 0.000000 6 H 2.171651 3.086106 2.514460 1.107633 1.763685 7 C 1.538835 2.173289 2.188441 2.532348 3.493912 8 H 2.177730 2.447698 2.564441 3.486030 4.331050 9 H 2.186953 3.088822 2.472308 2.891893 3.869174 10 C 2.522997 2.876457 3.474197 2.888092 3.930144 11 H 3.488054 3.769228 4.352189 3.969882 5.018093 12 C 2.544729 2.806956 3.505852 1.539294 2.187095 13 H 3.484822 3.862135 4.331903 2.182434 2.623754 14 H 2.975992 2.819025 3.933423 2.181471 2.415266 15 C 2.857121 3.112301 3.919938 2.543511 3.473247 16 H 3.931487 4.078241 5.004516 3.510784 4.347147 6 7 8 9 10 6 H 0.000000 7 C 2.793634 0.000000 8 H 3.827943 1.105467 0.000000 9 H 2.709345 1.112381 1.766525 0.000000 10 C 3.218263 1.502442 2.155857 2.133292 0.000000 11 H 4.215306 2.200146 2.454802 2.635229 1.088756 12 C 2.174783 2.991910 3.945291 3.527547 2.511367 13 H 2.404026 3.879632 4.904823 4.199455 3.301570 14 H 3.068088 3.638594 4.420891 4.374222 3.146009 15 C 2.979537 2.493841 3.323180 3.079150 1.337295 16 H 3.900220 3.494546 4.223262 4.032006 2.123162 11 12 13 14 15 11 H 0.000000 12 C 3.507998 0.000000 13 H 4.200252 1.108284 0.000000 14 H 4.081507 1.112268 1.766644 0.000000 15 C 2.124047 1.505844 2.158190 2.128179 0.000000 16 H 2.486152 2.191376 2.478617 2.559432 1.089518 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 -0.637075 1.224356 0.329480 2 1 0 -0.560746 1.200887 1.434195 3 1 0 -1.130607 2.180802 0.077325 4 6 0 0.773323 1.168272 -0.281682 5 1 0 1.368404 2.037594 0.051669 6 1 0 0.698062 1.260853 -1.382870 7 6 0 -1.486462 0.033261 -0.147855 8 1 0 -2.435653 -0.000319 0.417802 9 1 0 -1.777498 0.173162 -1.212335 10 6 0 -0.751189 -1.271121 -0.024198 11 1 0 -1.375596 -2.162323 -0.059767 12 6 0 1.491875 -0.145905 0.073349 13 1 0 2.350901 -0.303876 -0.608863 14 1 0 1.933098 -0.068022 1.091385 15 6 0 0.581604 -1.345358 0.056482 16 1 0 1.097182 -2.299781 0.158008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6886817 4.5282322 2.5319199 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 146.2735943321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.007171 0.000551 -0.015791 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.584700142142E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 0.002190028 0.000998614 -0.000419030 2 1 0.000051303 -0.000106652 -0.000059381 3 1 0.001113530 -0.000493311 -0.000527713 4 6 0.000142982 -0.002585086 -0.000237501 5 1 0.000903759 0.000181918 0.000731290 6 1 0.000370816 -0.000222805 0.000147869 7 6 -0.000213272 0.000399900 -0.001299526 8 1 0.000224381 0.000043041 0.000982213 9 1 -0.000142928 0.000975229 0.000352161 10 6 -0.001297221 -0.000076986 -0.003791353 11 1 -0.000445331 0.001208907 0.001313021 12 6 -0.000763153 -0.000626650 0.004094279 13 1 -0.000366548 -0.001368081 0.000343983 14 1 -0.000606908 -0.000172880 -0.000365838 15 6 -0.000895500 0.002815541 -0.000301025 16 1 -0.000265938 -0.000970700 -0.000963450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094279 RMS 0.001213729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003826224 RMS 0.000814816 Search for a local minimum. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 39 DE= -1.02D-03 DEPred=-1.26D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 5.0454D+00 2.7100D+00 Trust test= 8.12D-01 RLast= 9.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00268 0.00767 0.01583 0.01641 Eigenvalues --- 0.02941 0.03079 0.03997 0.04292 0.04822 Eigenvalues --- 0.04975 0.05381 0.05656 0.07116 0.07971 Eigenvalues --- 0.08192 0.08908 0.09288 0.09648 0.10343 Eigenvalues --- 0.10953 0.11741 0.12087 0.16391 0.17374 Eigenvalues --- 0.19318 0.25942 0.27484 0.28792 0.32563 Eigenvalues --- 0.33490 0.34187 0.36037 0.36769 0.37006 Eigenvalues --- 0.37155 0.37284 0.37416 0.37776 0.40160 Eigenvalues --- 0.43692 0.69096 RFO step: Lambda=-8.51252316D-04 EMin= 6.33349231D-04 Quartic linear search produced a step of 0.14953. Iteration 1 RMS(Cart)= 0.05541414 RMS(Int)= 0.00176196 Iteration 2 RMS(Cart)= 0.00215894 RMS(Int)= 0.00073132 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00073132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09306 -0.00010 0.00053 -0.00257 -0.00203 2.09102 R2 2.08894 -0.00093 0.00058 -0.00455 -0.00397 2.08496 R3 2.90667 -0.00290 0.00247 -0.01180 -0.00945 2.89722 R4 2.90798 -0.00254 -0.00058 -0.01427 -0.01476 2.89322 R5 2.08810 -0.00040 0.00007 -0.00180 -0.00173 2.08637 R6 2.09312 -0.00005 0.00049 -0.00120 -0.00071 2.09242 R7 2.90884 -0.00244 0.00034 -0.00934 -0.00973 2.89911 R8 2.08903 0.00075 0.00002 0.00190 0.00192 2.09095 R9 2.10210 -0.00085 0.00175 -0.00260 -0.00084 2.10125 R10 2.83920 -0.00185 -0.00305 -0.00266 -0.00507 2.83413 R11 2.05745 -0.00063 0.00025 -0.00376 -0.00351 2.05394 R12 2.52712 -0.00144 -0.00091 -0.00128 -0.00181 2.52531 R13 2.09435 -0.00079 -0.00108 -0.00510 -0.00618 2.08817 R14 2.10188 -0.00042 0.00170 -0.00096 0.00074 2.10263 R15 2.84563 -0.00383 0.00085 -0.01592 -0.01528 2.83035 R16 2.05889 -0.00039 -0.00038 0.00014 -0.00025 2.05865 A1 1.85107 0.00026 -0.00067 0.00936 0.00841 1.85948 A2 1.90958 -0.00006 -0.00162 0.00477 0.00356 1.91314 A3 1.90818 0.00029 -0.00129 0.00254 0.00133 1.90951 A4 1.92869 0.00008 0.00122 0.00272 0.00437 1.93306 A5 1.93106 -0.00055 -0.00079 -0.00066 -0.00064 1.93042 A6 1.93334 -0.00001 0.00297 -0.01740 -0.01602 1.91732 A7 1.92332 0.00018 0.00154 0.00236 0.00457 1.92788 A8 1.90675 0.00023 -0.00010 0.00860 0.00933 1.91608 A9 1.94714 -0.00026 -0.00111 -0.01975 -0.02383 1.92331 A10 1.84498 0.00033 0.00074 0.01253 0.01276 1.85774 A11 1.92911 -0.00067 0.00065 -0.00519 -0.00333 1.92579 A12 1.90963 0.00023 -0.00163 0.00344 0.00234 1.91197 A13 1.91636 0.00028 -0.00122 0.00853 0.00779 1.92415 A14 1.92186 -0.00025 0.00020 -0.00833 -0.00791 1.91396 A15 1.95663 -0.00067 0.00527 -0.00361 0.00045 1.95708 A16 1.84297 0.00021 -0.00076 0.00453 0.00360 1.84657 A17 1.93020 0.00003 -0.00121 -0.00544 -0.00626 1.92394 A18 1.89229 0.00046 -0.00261 0.00463 0.00233 1.89463 A19 2.01229 -0.00038 -0.00292 -0.00264 -0.00552 2.00677 A20 2.14230 0.00063 0.00315 0.00862 0.01009 2.15239 A21 2.12716 -0.00021 -0.00040 -0.00277 -0.00314 2.12403 A22 1.91935 -0.00042 0.00052 -0.00503 -0.00342 1.91593 A23 1.91399 -0.00026 -0.00056 0.00434 0.00437 1.91836 A24 1.97717 0.00044 -0.00300 -0.01371 -0.02007 1.95709 A25 1.83995 0.00047 0.00032 0.01148 0.01138 1.85134 A26 1.92635 -0.00081 0.00480 -0.00996 -0.00436 1.92199 A27 1.88160 0.00061 -0.00184 0.01527 0.01447 1.89606 A28 2.16387 -0.00076 0.00003 -0.01324 -0.01525 2.14862 A29 2.12454 0.00000 -0.00141 0.00732 0.00686 2.13140 A30 1.99398 0.00077 0.00128 0.00670 0.00890 2.00288 D1 -1.05565 0.00038 -0.00137 -0.05947 -0.06073 -1.11638 D2 -3.07543 -0.00025 -0.00306 -0.08088 -0.08436 3.12339 D3 1.09414 -0.00053 -0.00021 -0.07822 -0.07812 1.01601 D4 0.97622 0.00071 -0.00243 -0.04371 -0.04577 0.93046 D5 -1.04356 0.00008 -0.00413 -0.06511 -0.06940 -1.11296 D6 3.12601 -0.00020 -0.00127 -0.06246 -0.06316 3.06285 D7 3.12268 0.00007 -0.00061 -0.05470 -0.05458 3.06811 D8 1.10290 -0.00057 -0.00230 -0.07610 -0.07821 1.02469 D9 -1.01071 -0.00084 0.00055 -0.07344 -0.07197 -1.08269 D10 0.88253 -0.00031 -0.01864 -0.00182 -0.02033 0.86220 D11 2.90462 -0.00004 -0.02017 0.00381 -0.01605 2.88857 D12 -1.27028 -0.00008 -0.01986 0.00152 -0.01824 -1.28852 D13 -1.14989 -0.00049 -0.01656 -0.01433 -0.03099 -1.18088 D14 0.87220 -0.00021 -0.01809 -0.00869 -0.02671 0.84549 D15 2.98048 -0.00026 -0.01779 -0.01098 -0.02889 2.95159 D16 2.98821 -0.00021 -0.01959 -0.00526 -0.02511 2.96310 D17 -1.27289 0.00007 -0.02112 0.00037 -0.02083 -1.29372 D18 0.83540 0.00002 -0.02082 -0.00191 -0.02302 0.81238 D19 2.84132 -0.00011 0.02779 0.08000 0.10750 2.94882 D20 -1.42624 0.00006 0.02815 0.09348 0.12181 -1.30443 D21 0.67663 0.00095 0.02328 0.10690 0.12989 0.80653 D22 -1.29538 -0.00054 0.02946 0.06545 0.09464 -1.20074 D23 0.72024 -0.00037 0.02982 0.07892 0.10896 0.82920 D24 2.82312 0.00052 0.02495 0.09234 0.11704 2.94016 D25 0.72938 -0.00038 0.02978 0.07969 0.10960 0.83898 D26 2.74500 -0.00021 0.03014 0.09316 0.12392 2.86892 D27 -1.43531 0.00068 0.02527 0.10659 0.13200 -1.30332 D28 2.83849 -0.00036 0.02152 -0.02592 -0.00408 2.83441 D29 -0.35960 0.00047 0.01686 0.03720 0.05423 -0.30537 D30 0.69348 -0.00027 0.02025 -0.03042 -0.00991 0.68357 D31 -2.50461 0.00057 0.01560 0.03270 0.04840 -2.45620 D32 -1.31940 -0.00080 0.02340 -0.03553 -0.01213 -1.33153 D33 1.76570 0.00003 0.01874 0.02758 0.04618 1.81188 D34 0.03199 -0.00025 0.00858 -0.00086 0.00812 0.04011 D35 3.12834 0.00017 0.00437 0.02160 0.02646 -3.12838 D36 3.11343 0.00064 0.00360 0.06638 0.07021 -3.09955 D37 -0.07340 0.00105 -0.00061 0.08884 0.08855 0.01515 D38 -0.19355 -0.00040 -0.02979 -0.07323 -0.10240 -0.29595 D39 2.99024 -0.00077 -0.02584 -0.09425 -0.11951 2.87073 D40 -2.35442 0.00045 -0.03198 -0.04891 -0.08039 -2.43481 D41 0.82938 0.00008 -0.02803 -0.06993 -0.09750 0.73187 D42 1.92760 -0.00002 -0.03386 -0.06582 -0.09978 1.82782 D43 -1.17179 -0.00039 -0.02991 -0.08684 -0.11689 -1.28868 Item Value Threshold Converged? Maximum Force 0.003826 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.200397 0.001800 NO RMS Displacement 0.055771 0.001200 NO Predicted change in Energy=-4.879742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.650455 0.573659 -0.156173 2 1 0 -5.556781 1.199937 0.751237 3 1 0 -6.729870 0.408033 -0.313452 4 6 0 -5.033096 1.306251 -1.353129 5 1 0 -5.594371 2.231828 -1.570437 6 1 0 -5.108517 0.674023 -2.259011 7 6 0 -4.928082 -0.757545 0.067675 8 1 0 -5.239531 -1.205007 1.030529 9 1 0 -5.232221 -1.484746 -0.716591 10 6 0 -3.436689 -0.605310 0.024763 11 1 0 -2.878514 -1.427884 0.464266 12 6 0 -3.559583 1.629303 -1.073849 13 1 0 -3.069871 1.973857 -2.002567 14 1 0 -3.486756 2.475441 -0.354985 15 6 0 -2.822017 0.455226 -0.507442 16 1 0 -1.736394 0.540042 -0.538986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106522 0.000000 3 H 1.103315 1.771105 0.000000 4 C 1.533144 2.171153 2.183293 0.000000 5 H 2.180094 2.540940 2.489096 1.104058 0.000000 6 H 2.173867 3.088546 2.546514 1.107259 1.771142 7 C 1.531024 2.166623 2.179511 2.507782 3.473284 8 H 2.177331 2.441804 2.574741 3.468553 4.324669 9 H 2.173941 3.076912 2.447056 2.869582 3.830552 10 C 2.514650 2.877755 3.462123 2.846255 3.905074 11 H 3.474878 3.763099 4.336862 3.926913 4.990930 12 C 2.515604 2.739360 3.481440 1.534145 2.179449 13 H 3.468305 3.790397 4.324408 2.172952 2.574177 14 H 2.887541 2.671261 3.846256 2.180472 2.445140 15 C 2.852627 3.101258 3.912949 2.515611 3.460089 16 H 3.932881 4.086012 5.000310 3.481113 4.337052 6 7 8 9 10 6 H 0.000000 7 C 2.737775 0.000000 8 H 3.790645 1.106485 0.000000 9 H 2.656058 1.111934 1.769389 0.000000 10 C 3.106015 1.499757 2.149753 2.132358 0.000000 11 H 4.099654 2.192571 2.438181 2.633931 1.086899 12 C 2.171720 2.978743 3.909468 3.552838 2.493100 13 H 2.431339 3.898642 4.900231 4.276848 3.301019 14 H 3.082293 3.564864 4.305527 4.342866 3.104471 15 C 2.888590 2.497416 3.311510 3.101020 1.336339 16 H 3.787830 3.498378 4.216698 4.043776 2.126182 11 12 13 14 15 11 H 0.000000 12 C 3.489419 0.000000 13 H 4.206391 1.105012 0.000000 14 H 4.034486 1.112663 1.771978 0.000000 15 C 2.119791 1.497757 2.145477 2.132226 0.000000 16 H 2.486702 2.190111 2.444597 2.615988 1.089388 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 -0.735711 1.161113 0.329364 2 1 0 -0.626439 1.148464 1.430405 3 1 0 -1.316029 2.066207 0.081693 4 6 0 0.650040 1.208266 -0.324853 5 1 0 1.167329 2.148599 -0.065758 6 1 0 0.544526 1.202063 -1.427056 7 6 0 -1.481426 -0.097419 -0.122344 8 1 0 -2.399492 -0.235312 0.479693 9 1 0 -1.824099 0.027505 -1.172756 10 6 0 -0.620643 -1.323040 -0.043741 11 1 0 -1.161624 -2.265619 -0.059067 12 6 0 1.486028 0.000386 0.117584 13 1 0 2.398632 -0.069594 -0.501534 14 1 0 1.834290 0.143578 1.164593 15 6 0 0.712278 -1.279763 0.041394 16 1 0 1.319511 -2.183147 0.085360 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7430323 4.5645610 2.5705015 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 146.7136110371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998906 0.003187 -0.001254 -0.046640 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.595572699365E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 -0.001359638 0.001617302 0.000120219 2 1 -0.000824692 0.000630685 0.000507355 3 1 -0.000393257 -0.000099676 -0.000230367 4 6 -0.001915768 0.001687221 -0.001023941 5 1 -0.000095898 0.000278511 -0.000138970 6 1 -0.000378249 0.000227697 -0.000160265 7 6 0.000141219 -0.004123923 -0.000058106 8 1 -0.000228344 0.000035539 0.000649718 9 1 0.000170989 -0.000277449 0.000380376 10 6 0.001312319 -0.000591077 0.001640793 11 1 0.000522399 -0.001120354 -0.000574606 12 6 0.000454402 0.002194086 -0.000524446 13 1 0.000702790 0.000822610 -0.001188690 14 1 0.000051492 -0.000535089 -0.000707675 15 6 0.002243086 -0.000042331 0.000934322 16 1 -0.000402850 -0.000703751 0.000374283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123923 RMS 0.001057463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004722131 RMS 0.000878309 Search for a local minimum. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 DE= -1.09D-04 DEPred=-4.88D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 5.09D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00344 0.00783 0.01527 0.01647 Eigenvalues --- 0.02982 0.03187 0.04035 0.04344 0.04841 Eigenvalues --- 0.05018 0.05457 0.05687 0.06968 0.07712 Eigenvalues --- 0.08012 0.08748 0.09163 0.09486 0.10229 Eigenvalues --- 0.10888 0.11631 0.12065 0.16662 0.17315 Eigenvalues --- 0.19154 0.26465 0.27504 0.29090 0.32687 Eigenvalues --- 0.33529 0.34667 0.36072 0.36788 0.37042 Eigenvalues --- 0.37111 0.37281 0.37414 0.37862 0.40609 Eigenvalues --- 0.46755 0.70138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-1.27447731D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55410 0.44590 Iteration 1 RMS(Cart)= 0.02786532 RMS(Int)= 0.00042145 Iteration 2 RMS(Cart)= 0.00049611 RMS(Int)= 0.00013619 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09102 0.00070 0.00091 0.00055 0.00146 2.09248 R2 2.08496 0.00043 0.00177 -0.00006 0.00171 2.08667 R3 2.89722 0.00228 0.00421 -0.00105 0.00313 2.90035 R4 2.89322 0.00472 0.00658 0.00448 0.01103 2.90425 R5 2.08637 0.00031 0.00077 -0.00001 0.00076 2.08712 R6 2.09242 0.00003 0.00031 -0.00003 0.00029 2.09271 R7 2.89911 0.00262 0.00434 0.00067 0.00517 2.90429 R8 2.09095 0.00062 -0.00086 0.00100 0.00014 2.09109 R9 2.10125 -0.00013 0.00038 -0.00109 -0.00072 2.10053 R10 2.83413 0.00208 0.00226 -0.00234 -0.00021 2.83392 R11 2.05394 0.00088 0.00156 0.00011 0.00168 2.05562 R12 2.52531 0.00206 0.00081 0.00053 0.00129 2.52661 R13 2.08817 0.00157 0.00276 0.00032 0.00307 2.09124 R14 2.10263 -0.00086 -0.00033 -0.00120 -0.00153 2.10110 R15 2.83035 0.00379 0.00681 -0.00068 0.00621 2.83656 R16 2.05865 -0.00047 0.00011 -0.00196 -0.00185 2.05679 A1 1.85948 -0.00012 -0.00375 -0.00007 -0.00380 1.85568 A2 1.91314 -0.00008 -0.00159 0.00182 0.00007 1.91321 A3 1.90951 -0.00002 -0.00059 0.00332 0.00271 1.91223 A4 1.93306 -0.00030 -0.00195 -0.00601 -0.00790 1.92516 A5 1.93042 0.00002 0.00029 -0.00781 -0.00761 1.92280 A6 1.91732 0.00049 0.00714 0.00861 0.01587 1.93319 A7 1.92788 0.00025 -0.00204 -0.00143 -0.00347 1.92441 A8 1.91608 -0.00018 -0.00416 0.00004 -0.00430 1.91178 A9 1.92331 -0.00008 0.01063 0.00395 0.01503 1.93834 A10 1.85774 -0.00015 -0.00569 0.00279 -0.00283 1.85491 A11 1.92579 0.00023 0.00148 -0.00568 -0.00440 1.92138 A12 1.91197 -0.00008 -0.00105 0.00028 -0.00082 1.91115 A13 1.92415 -0.00003 -0.00347 -0.00396 -0.00751 1.91663 A14 1.91396 0.00026 0.00353 0.00038 0.00390 1.91786 A15 1.95708 -0.00021 -0.00020 0.00322 0.00317 1.96025 A16 1.84657 -0.00007 -0.00161 0.00249 0.00091 1.84748 A17 1.92394 0.00016 0.00279 -0.00339 -0.00062 1.92333 A18 1.89463 -0.00010 -0.00104 0.00130 0.00017 1.89480 A19 2.00677 0.00018 0.00246 -0.00064 0.00192 2.00869 A20 2.15239 -0.00024 -0.00450 0.00417 0.00002 2.15241 A21 2.12403 0.00007 0.00140 -0.00355 -0.00206 2.12197 A22 1.91593 0.00014 0.00153 -0.00363 -0.00228 1.91364 A23 1.91836 -0.00003 -0.00195 0.00073 -0.00136 1.91700 A24 1.95709 -0.00009 0.00895 -0.00029 0.00933 1.96643 A25 1.85134 -0.00019 -0.00508 0.00173 -0.00326 1.84807 A26 1.92199 0.00034 0.00194 -0.00411 -0.00223 1.91977 A27 1.89606 -0.00018 -0.00645 0.00578 -0.00094 1.89512 A28 2.14862 0.00064 0.00680 -0.00006 0.00711 2.15574 A29 2.13140 -0.00110 -0.00306 -0.00632 -0.00957 2.12183 A30 2.00288 0.00046 -0.00397 0.00679 0.00264 2.00552 D1 -1.11638 0.00030 0.02708 0.03324 0.06028 -1.05610 D2 3.12339 0.00044 0.03762 0.03067 0.06834 -3.09145 D3 1.01601 0.00070 0.03484 0.02777 0.06252 1.07854 D4 0.93046 -0.00008 0.02041 0.03068 0.05102 0.98148 D5 -1.11296 0.00006 0.03095 0.02810 0.05908 -1.05388 D6 3.06285 0.00032 0.02816 0.02521 0.05326 3.11611 D7 3.06811 0.00008 0.02434 0.02265 0.04682 3.11493 D8 1.02469 0.00022 0.03487 0.02008 0.05488 1.07957 D9 -1.08269 0.00048 0.03209 0.01719 0.04906 -1.03362 D10 0.86220 -0.00016 0.00906 -0.04456 -0.03554 0.82666 D11 2.88857 -0.00011 0.00716 -0.04360 -0.03651 2.85205 D12 -1.28852 -0.00020 0.00813 -0.03958 -0.03151 -1.32003 D13 -1.18088 -0.00002 0.01382 -0.04188 -0.02808 -1.20896 D14 0.84549 0.00003 0.01191 -0.04092 -0.02906 0.81644 D15 2.95159 -0.00005 0.01288 -0.03690 -0.02405 2.92753 D16 2.96310 0.00002 0.01120 -0.03491 -0.02369 2.93941 D17 -1.29372 0.00007 0.00929 -0.03395 -0.02466 -1.31838 D18 0.81238 -0.00001 0.01026 -0.02993 -0.01966 0.79271 D19 2.94882 -0.00020 -0.04793 -0.00738 -0.05529 2.89352 D20 -1.30443 -0.00036 -0.05432 -0.00697 -0.06135 -1.36578 D21 0.80653 -0.00067 -0.05792 0.00068 -0.05724 0.74928 D22 -1.20074 0.00021 -0.04220 -0.01034 -0.05253 -1.25327 D23 0.82920 0.00006 -0.04858 -0.00993 -0.05859 0.77061 D24 2.94016 -0.00026 -0.05219 -0.00228 -0.05448 2.88567 D25 0.83898 0.00012 -0.04887 -0.01011 -0.05901 0.77996 D26 2.86892 -0.00003 -0.05525 -0.00970 -0.06507 2.80385 D27 -1.30332 -0.00035 -0.05886 -0.00205 -0.06096 -1.36428 D28 2.83441 0.00040 0.00182 0.01831 0.02006 2.85447 D29 -0.30537 0.00001 -0.02418 0.02644 0.00220 -0.30317 D30 0.68357 0.00048 0.00442 0.02361 0.02797 0.71154 D31 -2.45620 0.00008 -0.02158 0.03174 0.01011 -2.44609 D32 -1.33153 0.00053 0.00541 0.02174 0.02712 -1.30441 D33 1.81188 0.00013 -0.02059 0.02986 0.00926 1.82114 D34 0.04011 0.00014 -0.00362 -0.00703 -0.01073 0.02938 D35 -3.12838 0.00023 -0.01180 0.01222 0.00028 -3.12810 D36 -3.09955 -0.00029 -0.03131 0.00162 -0.02972 -3.12927 D37 0.01515 -0.00019 -0.03948 0.02087 -0.01871 -0.00357 D38 -0.29595 0.00029 0.04566 -0.00644 0.03907 -0.25689 D39 2.87073 0.00022 0.05329 -0.02422 0.02891 2.89963 D40 -2.43481 -0.00007 0.03585 0.00136 0.03711 -2.39770 D41 0.73187 -0.00014 0.04348 -0.01642 0.02695 0.75882 D42 1.82782 0.00007 0.04449 -0.00174 0.04277 1.87059 D43 -1.28868 0.00000 0.05212 -0.01952 0.03261 -1.25607 Item Value Threshold Converged? Maximum Force 0.004722 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.096257 0.001800 NO RMS Displacement 0.027809 0.001200 NO Predicted change in Energy=-2.243033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.657289 0.563902 -0.163263 2 1 0 -5.602289 1.185584 0.751388 3 1 0 -6.729945 0.378146 -0.348201 4 6 0 -5.037754 1.326216 -1.342525 5 1 0 -5.588944 2.266294 -1.522173 6 1 0 -5.139947 0.724960 -2.266868 7 6 0 -4.922381 -0.765050 0.072847 8 1 0 -5.236684 -1.200776 1.040229 9 1 0 -5.218163 -1.503739 -0.703301 10 6 0 -3.431674 -0.605576 0.036724 11 1 0 -2.868894 -1.431367 0.466411 12 6 0 -3.552181 1.625920 -1.087068 13 1 0 -3.067876 1.938277 -2.031806 14 1 0 -3.455340 2.490711 -0.394986 15 6 0 -2.819291 0.456481 -0.496804 16 1 0 -1.734096 0.537125 -0.518757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107294 0.000000 3 H 1.104219 1.769932 0.000000 4 C 1.534799 2.173235 2.179686 0.000000 5 H 2.179323 2.517378 2.499039 1.104459 0.000000 6 H 2.172266 3.088010 2.515881 1.107412 1.769711 7 C 1.536863 2.174319 2.179786 2.527841 3.489619 8 H 2.177014 2.431421 2.578868 3.478905 4.325571 9 H 2.181653 3.081579 2.439891 2.906854 3.875716 10 C 2.522109 2.903544 3.463303 2.865946 3.915560 11 H 3.486077 3.794877 4.341157 3.947210 5.002583 12 C 2.532346 2.788684 3.493000 1.536883 2.178944 13 H 3.476409 3.838746 4.321954 2.174890 2.592895 14 H 2.935110 2.761688 3.897199 2.181264 2.423464 15 C 2.859549 3.136025 3.914261 2.528490 3.463781 16 H 3.939357 4.122703 5.001287 3.495056 4.342432 6 7 8 9 10 6 H 0.000000 7 C 2.782397 0.000000 8 H 3.828147 1.106559 0.000000 9 H 2.723593 1.111555 1.769754 0.000000 10 C 3.161497 1.499648 2.149267 2.132106 0.000000 11 H 4.156711 2.194466 2.447216 2.625363 1.087788 12 C 2.173628 2.989914 3.918310 3.566165 2.501401 13 H 2.412648 3.895732 4.898447 4.270378 3.298841 14 H 3.075666 3.601535 4.342822 4.377012 3.126328 15 C 2.930982 2.497925 3.309496 3.104785 1.337023 16 H 3.832883 3.494397 4.209377 4.042017 2.120399 11 12 13 14 15 11 H 0.000000 12 C 3.496739 0.000000 13 H 4.199427 1.106639 0.000000 14 H 4.058155 1.111853 1.770449 0.000000 15 C 2.119957 1.501042 2.147963 2.133780 0.000000 16 H 2.476546 2.194057 2.455914 2.606626 1.088408 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 -0.690548 1.196959 0.318266 2 1 0 -0.607151 1.208414 1.422355 3 1 0 -1.229580 2.119074 0.038180 4 6 0 0.712230 1.190092 -0.304448 5 1 0 1.269007 2.095002 -0.002842 6 1 0 0.627786 1.230951 -1.407880 7 6 0 -1.489333 -0.039045 -0.124663 8 1 0 -2.407522 -0.130911 0.486043 9 1 0 -1.833929 0.089446 -1.173614 10 6 0 -0.681835 -1.299782 -0.038448 11 1 0 -1.260094 -2.220721 -0.066197 12 6 0 1.491654 -0.069895 0.104135 13 1 0 2.381002 -0.183853 -0.544496 14 1 0 1.882319 0.046994 1.138512 15 6 0 0.652360 -1.313076 0.047446 16 1 0 1.210993 -2.245913 0.096209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7137027 4.5409127 2.5451438 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 146.4509088137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.000491 0.000576 0.022168 Ang= -2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.616944612960E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 0.000187525 0.000260300 0.000019748 2 1 0.000027155 -0.000083739 -0.000068328 3 1 -0.000187930 -0.000073262 -0.000084124 4 6 -0.000242359 -0.000284545 -0.000228887 5 1 -0.000063278 0.000155080 0.000013497 6 1 0.000014234 0.000042315 0.000088581 7 6 -0.000556087 -0.000306295 -0.000518204 8 1 -0.000164267 -0.000101542 0.000551463 9 1 0.000006112 0.000330129 0.000239914 10 6 0.000626572 0.000343654 -0.000191601 11 1 0.000072896 -0.000399323 0.000095085 12 6 -0.000028826 0.000195620 0.001049840 13 1 0.000342081 0.000199912 -0.000538329 14 1 -0.000107663 -0.000567559 -0.000304660 15 6 -0.000027392 0.000130183 -0.000166361 16 1 0.000101227 0.000159072 0.000042364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049840 RMS 0.000302481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741331 RMS 0.000169213 Search for a local minimum. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 DE= -2.14D-04 DEPred=-2.24D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D+00 8.4254D-01 Trust test= 9.53D-01 RLast= 2.81D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00101 0.00318 0.00784 0.01588 0.01647 Eigenvalues --- 0.02963 0.03191 0.04035 0.04345 0.04809 Eigenvalues --- 0.05004 0.05390 0.05632 0.07072 0.07828 Eigenvalues --- 0.08160 0.08857 0.09235 0.09582 0.10377 Eigenvalues --- 0.11036 0.11675 0.12107 0.16869 0.17396 Eigenvalues --- 0.19190 0.26209 0.27490 0.29061 0.32611 Eigenvalues --- 0.33623 0.34464 0.35893 0.36904 0.37050 Eigenvalues --- 0.37183 0.37312 0.37452 0.37864 0.40919 Eigenvalues --- 0.46166 0.69788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 RFO step: Lambda=-5.20107857D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98976 0.01614 -0.00590 Iteration 1 RMS(Cart)= 0.01655775 RMS(Int)= 0.00013934 Iteration 2 RMS(Cart)= 0.00017158 RMS(Int)= 0.00003261 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09248 -0.00010 -0.00003 -0.00009 -0.00011 2.09237 R2 2.08667 0.00021 -0.00004 0.00042 0.00038 2.08705 R3 2.90035 -0.00007 -0.00009 -0.00012 -0.00021 2.90014 R4 2.90425 0.00003 -0.00020 0.00247 0.00227 2.90652 R5 2.08712 0.00016 -0.00002 -0.00016 -0.00018 2.08695 R6 2.09271 -0.00010 -0.00001 -0.00046 -0.00047 2.09223 R7 2.90429 0.00025 -0.00011 -0.00055 -0.00067 2.90362 R8 2.09109 0.00057 0.00001 0.00161 0.00161 2.09271 R9 2.10053 -0.00039 0.00000 -0.00139 -0.00139 2.09914 R10 2.83392 0.00074 -0.00003 0.00222 0.00220 2.83613 R11 2.05562 0.00038 -0.00004 0.00153 0.00149 2.05711 R12 2.52661 0.00014 -0.00002 -0.00007 -0.00008 2.52652 R13 2.09124 0.00067 -0.00007 0.00153 0.00147 2.09271 R14 2.10110 -0.00064 0.00002 -0.00217 -0.00215 2.09895 R15 2.83656 -0.00013 -0.00015 0.00080 0.00064 2.83720 R16 2.05679 0.00011 0.00002 -0.00036 -0.00034 2.05646 A1 1.85568 0.00004 0.00009 -0.00002 0.00006 1.85574 A2 1.91321 -0.00001 0.00002 -0.00010 -0.00005 1.91316 A3 1.91223 -0.00005 -0.00002 0.00035 0.00033 1.91256 A4 1.92516 -0.00002 0.00011 -0.00105 -0.00092 1.92424 A5 1.92280 -0.00003 0.00007 -0.00102 -0.00091 1.92190 A6 1.93319 0.00007 -0.00026 0.00176 0.00143 1.93461 A7 1.92441 -0.00002 0.00006 0.00122 0.00131 1.92572 A8 1.91178 0.00007 0.00010 0.00063 0.00076 1.91253 A9 1.93834 -0.00009 -0.00029 -0.00387 -0.00426 1.93408 A10 1.85491 0.00000 0.00010 0.00045 0.00054 1.85545 A11 1.92138 0.00002 0.00003 0.00065 0.00072 1.92211 A12 1.91115 0.00002 0.00002 0.00113 0.00117 1.91231 A13 1.91663 -0.00001 0.00012 -0.00244 -0.00228 1.91435 A14 1.91786 -0.00013 -0.00009 0.00006 0.00000 1.91785 A15 1.96025 -0.00003 -0.00003 0.00316 0.00303 1.96327 A16 1.84748 0.00005 0.00001 0.00085 0.00085 1.84833 A17 1.92333 0.00002 -0.00003 -0.00200 -0.00200 1.92133 A18 1.89480 0.00010 0.00001 0.00026 0.00030 1.89510 A19 2.00869 -0.00010 -0.00005 -0.00139 -0.00140 2.00729 A20 2.15241 -0.00010 0.00006 0.00073 0.00069 2.15310 A21 2.12197 0.00020 0.00000 0.00059 0.00064 2.12261 A22 1.91364 -0.00001 0.00000 0.00130 0.00135 1.91499 A23 1.91700 -0.00008 0.00004 0.00039 0.00045 1.91746 A24 1.96643 0.00021 -0.00021 -0.00331 -0.00365 1.96277 A25 1.84807 0.00005 0.00010 0.00046 0.00055 1.84862 A26 1.91977 -0.00011 0.00000 0.00184 0.00188 1.92164 A27 1.89512 -0.00007 0.00009 -0.00047 -0.00033 1.89479 A28 2.15574 -0.00007 -0.00016 -0.00107 -0.00133 2.15440 A29 2.12183 0.00015 0.00014 0.00129 0.00147 2.12331 A30 2.00552 -0.00008 0.00003 -0.00026 -0.00019 2.00533 D1 -1.05610 0.00002 -0.00098 -0.00140 -0.00238 -1.05847 D2 -3.09145 -0.00002 -0.00120 -0.00303 -0.00424 -3.09570 D3 1.07854 -0.00003 -0.00110 -0.00237 -0.00345 1.07508 D4 0.98148 0.00004 -0.00079 -0.00210 -0.00287 0.97861 D5 -1.05388 0.00001 -0.00101 -0.00372 -0.00474 -1.05862 D6 3.11611 -0.00001 -0.00092 -0.00306 -0.00395 3.11216 D7 3.11493 0.00004 -0.00080 -0.00291 -0.00368 3.11125 D8 1.07957 0.00001 -0.00102 -0.00454 -0.00555 1.07402 D9 -1.03362 -0.00001 -0.00093 -0.00387 -0.00476 -1.03838 D10 0.82666 -0.00001 0.00024 -0.02301 -0.02277 0.80390 D11 2.85205 -0.00002 0.00028 -0.02336 -0.02306 2.82900 D12 -1.32003 -0.00001 0.00022 -0.02088 -0.02065 -1.34068 D13 -1.20896 -0.00001 0.00010 -0.02260 -0.02251 -1.23146 D14 0.81644 -0.00002 0.00014 -0.02295 -0.02280 0.79364 D15 2.92753 -0.00001 0.00008 -0.02047 -0.02039 2.90714 D16 2.93941 -0.00001 0.00009 -0.02177 -0.02169 2.91772 D17 -1.31838 -0.00002 0.00013 -0.02211 -0.02198 -1.34037 D18 0.79271 -0.00001 0.00007 -0.01963 -0.01958 0.77314 D19 2.89352 0.00006 0.00120 0.02621 0.02739 2.92091 D20 -1.36578 0.00008 0.00135 0.02774 0.02909 -1.33669 D21 0.74928 0.00007 0.00135 0.02518 0.02653 0.77581 D22 -1.25327 -0.00001 0.00110 0.02558 0.02666 -1.22661 D23 0.77061 0.00000 0.00124 0.02711 0.02836 0.79898 D24 2.88567 0.00000 0.00125 0.02456 0.02580 2.91147 D25 0.77996 0.00002 0.00125 0.02717 0.02842 0.80838 D26 2.80385 0.00003 0.00140 0.02870 0.03012 2.83397 D27 -1.36428 0.00003 0.00140 0.02615 0.02756 -1.33672 D28 2.85447 0.00006 -0.00023 0.02886 0.02864 2.88311 D29 -0.30317 0.00011 0.00030 0.02366 0.02396 -0.27921 D30 0.71154 0.00008 -0.00034 0.03124 0.03090 0.74245 D31 -2.44609 0.00012 0.00018 0.02603 0.02623 -2.41987 D32 -1.30441 -0.00005 -0.00035 0.03116 0.03081 -1.27360 D33 1.82114 0.00000 0.00018 0.02596 0.02613 1.84727 D34 0.02938 -0.00006 0.00016 -0.00093 -0.00077 0.02861 D35 -3.12810 -0.00012 0.00015 -0.00459 -0.00443 -3.13253 D36 -3.12927 -0.00002 0.00072 -0.00648 -0.00576 -3.13503 D37 -0.00357 -0.00007 0.00071 -0.01014 -0.00942 -0.01299 D38 -0.25689 -0.00003 -0.00100 -0.02435 -0.02534 -0.28223 D39 2.89963 0.00002 -0.00100 -0.02093 -0.02192 2.87771 D40 -2.39770 -0.00008 -0.00085 -0.02506 -0.02589 -2.42359 D41 0.75882 -0.00003 -0.00085 -0.02164 -0.02247 0.73635 D42 1.87059 -0.00005 -0.00103 -0.02635 -0.02738 1.84321 D43 -1.25607 0.00001 -0.00102 -0.02293 -0.02397 -1.28004 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.053016 0.001800 NO RMS Displacement 0.016563 0.001200 NO Predicted change in Energy=-1.495703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.658565 0.565921 -0.168013 2 1 0 -5.611182 1.193432 0.743002 3 1 0 -6.729688 0.376288 -0.359001 4 6 0 -5.034461 1.322966 -1.348119 5 1 0 -5.588229 2.259081 -1.539562 6 1 0 -5.124704 0.714514 -2.268691 7 6 0 -4.922624 -0.761404 0.081469 8 1 0 -5.227223 -1.178399 1.061111 9 1 0 -5.229616 -1.512094 -0.677570 10 6 0 -3.430502 -0.609398 0.027515 11 1 0 -2.867586 -1.444859 0.439986 12 6 0 -3.553524 1.630537 -1.077669 13 1 0 -3.064754 1.966332 -2.012930 14 1 0 -3.468156 2.480130 -0.367319 15 6 0 -2.818458 0.453190 -0.505235 16 1 0 -1.733474 0.530870 -0.537125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107233 0.000000 3 H 1.104418 1.770082 0.000000 4 C 1.534690 2.173057 2.179070 0.000000 5 H 2.180111 2.519173 2.498311 1.104365 0.000000 6 H 2.172541 3.088093 2.517396 1.107163 1.769794 7 C 1.538064 2.175573 2.180329 2.529985 3.492005 8 H 2.177029 2.423675 2.586729 3.478271 4.325516 9 H 2.182153 3.079527 2.432629 2.919809 3.885021 10 C 2.526633 2.918473 3.464909 2.863404 3.916592 11 H 3.493202 3.818339 4.344051 3.943795 5.003966 12 C 2.528257 2.782061 3.489648 1.536528 2.179092 13 H 3.477460 3.831036 4.323824 2.176152 2.584126 14 H 2.915786 2.735135 3.881212 2.180437 2.432637 15 C 2.862278 3.147278 3.914717 2.525397 3.464492 16 H 3.942565 4.136947 5.001777 3.490221 4.341743 6 7 8 9 10 6 H 0.000000 7 C 2.782520 0.000000 8 H 3.831607 1.107413 0.000000 9 H 2.738696 1.110820 1.770415 0.000000 10 C 3.145732 1.500815 2.149485 2.132796 0.000000 11 H 4.134538 2.195183 2.454523 2.613932 1.088578 12 C 2.173992 2.989886 3.907143 3.584061 2.500775 13 H 2.424017 3.908801 4.900544 4.309206 3.306293 14 H 3.078435 3.581121 4.303436 4.374568 3.114883 15 C 2.914933 2.499394 3.304190 3.115401 1.336979 16 H 3.812151 3.496185 4.205025 4.051720 2.121069 11 12 13 14 15 11 H 0.000000 12 C 3.497406 0.000000 13 H 4.206173 1.107414 0.000000 14 H 4.051908 1.110717 1.770525 0.000000 15 C 2.120954 1.501382 2.150210 2.132982 0.000000 16 H 2.478803 2.194091 2.451705 2.614875 1.088229 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 -0.689612 1.199870 0.312655 2 1 0 -0.603265 1.224615 1.416239 3 1 0 -1.229521 2.118692 0.022819 4 6 0 0.711427 1.187087 -0.313603 5 1 0 1.268195 2.096779 -0.027090 6 1 0 0.624798 1.210211 -1.417129 7 6 0 -1.491166 -0.041554 -0.113979 8 1 0 -2.395951 -0.136512 0.517457 9 1 0 -1.858257 0.085030 -1.154720 10 6 0 -0.678824 -1.301536 -0.043328 11 1 0 -1.255286 -2.223871 -0.087930 12 6 0 1.489810 -0.066330 0.115331 13 1 0 2.394826 -0.177463 -0.513129 14 1 0 1.855378 0.054606 1.157170 15 6 0 0.655308 -1.312345 0.043218 16 1 0 1.217434 -2.243232 0.084539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113458 4.5412660 2.5453757 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 146.4442249957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001120 -0.000129 -0.000633 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618179002646E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000190939 -0.000330134 0.000008884 2 1 0.000054273 -0.000149422 -0.000078215 3 1 -0.000113980 -0.000107349 0.000015365 4 6 -0.000181150 -0.000238733 0.000010004 5 1 -0.000106799 0.000141858 0.000046213 6 1 0.000029773 0.000023747 -0.000008047 7 6 -0.000189241 0.000353712 -0.000136446 8 1 -0.000017138 -0.000039127 0.000190202 9 1 -0.000021150 0.000228904 0.000069144 10 6 -0.000015659 -0.000027467 -0.000392860 11 1 -0.000133359 0.000053469 0.000142151 12 6 0.000326148 -0.000184630 0.000361405 13 1 0.000142567 -0.000018051 -0.000150947 14 1 -0.000041913 -0.000052955 -0.000061050 15 6 -0.000066899 0.000364672 0.000042151 16 1 0.000143588 -0.000018493 -0.000057955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392860 RMS 0.000163584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626989 RMS 0.000109494 Search for a local minimum. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 DE= -1.23D-05 DEPred=-1.50D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D+00 4.2310D-01 Trust test= 8.25D-01 RLast= 1.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00118 0.00292 0.00807 0.01640 0.01696 Eigenvalues --- 0.02966 0.03193 0.04044 0.04358 0.04821 Eigenvalues --- 0.05002 0.05421 0.05592 0.07094 0.07782 Eigenvalues --- 0.08187 0.08865 0.09216 0.09598 0.10301 Eigenvalues --- 0.10989 0.11613 0.12135 0.16748 0.17915 Eigenvalues --- 0.19185 0.27337 0.27694 0.28966 0.31826 Eigenvalues --- 0.33541 0.34478 0.35210 0.36545 0.36968 Eigenvalues --- 0.37142 0.37373 0.37512 0.37938 0.40466 Eigenvalues --- 0.46901 0.69423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 RFO step: Lambda=-2.33169838D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84089 0.23732 -0.02728 -0.05093 Iteration 1 RMS(Cart)= 0.00231730 RMS(Int)= 0.00001549 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09237 -0.00015 0.00003 -0.00032 -0.00029 2.09208 R2 2.08705 0.00013 -0.00013 0.00067 0.00054 2.08759 R3 2.90014 -0.00002 -0.00020 0.00020 -0.00001 2.90014 R4 2.90652 -0.00063 -0.00025 -0.00173 -0.00199 2.90453 R5 2.08695 0.00017 0.00000 0.00062 0.00062 2.08757 R6 2.09223 -0.00001 0.00006 -0.00011 -0.00005 2.09219 R7 2.90362 0.00036 0.00002 0.00153 0.00154 2.90516 R8 2.09271 0.00019 -0.00015 0.00108 0.00093 2.09364 R9 2.09914 -0.00020 0.00012 -0.00054 -0.00042 2.09872 R10 2.83613 0.00001 -0.00063 0.00057 -0.00004 2.83609 R11 2.05711 -0.00006 -0.00028 0.00031 0.00003 2.05714 R12 2.52652 0.00005 0.00002 -0.00015 -0.00011 2.52641 R13 2.09271 0.00018 -0.00031 0.00114 0.00083 2.09354 R14 2.09895 -0.00008 0.00026 -0.00071 -0.00045 2.09850 R15 2.83720 -0.00033 -0.00039 -0.00077 -0.00116 2.83604 R16 2.05646 0.00014 -0.00010 0.00039 0.00029 2.05674 A1 1.85574 0.00002 0.00012 0.00033 0.00044 1.85618 A2 1.91316 0.00002 0.00020 -0.00022 -0.00001 1.91315 A3 1.91256 -0.00005 0.00023 -0.00124 -0.00101 1.91155 A4 1.92424 0.00009 -0.00025 0.00070 0.00046 1.92470 A5 1.92190 -0.00004 -0.00048 -0.00040 -0.00086 1.92104 A6 1.93461 -0.00003 0.00020 0.00078 0.00094 1.93555 A7 1.92572 -0.00004 -0.00025 -0.00074 -0.00098 1.92474 A8 1.91253 0.00001 0.00002 0.00033 0.00037 1.91290 A9 1.93408 0.00002 0.00064 0.00066 0.00125 1.93533 A10 1.85545 0.00002 0.00034 0.00034 0.00068 1.85613 A11 1.92211 0.00002 -0.00063 -0.00016 -0.00076 1.92135 A12 1.91231 -0.00003 -0.00013 -0.00046 -0.00058 1.91173 A13 1.91435 -0.00001 0.00017 -0.00046 -0.00027 1.91408 A14 1.91785 -0.00012 -0.00010 -0.00109 -0.00118 1.91667 A15 1.96327 0.00008 -0.00021 0.00099 0.00073 1.96401 A16 1.84833 0.00005 0.00012 0.00063 0.00074 1.84908 A17 1.92133 -0.00003 -0.00005 -0.00059 -0.00063 1.92070 A18 1.89510 0.00003 0.00008 0.00050 0.00060 1.89570 A19 2.00729 -0.00020 0.00009 -0.00205 -0.00196 2.00533 A20 2.15310 0.00014 0.00041 0.00075 0.00111 2.15421 A21 2.12261 0.00005 -0.00042 0.00135 0.00093 2.12354 A22 1.91499 0.00005 -0.00057 0.00038 -0.00017 1.91482 A23 1.91746 -0.00003 0.00004 -0.00086 -0.00080 1.91666 A24 1.96277 0.00000 0.00029 0.00077 0.00099 1.96377 A25 1.84862 0.00002 0.00024 0.00028 0.00051 1.84913 A26 1.92164 -0.00005 -0.00069 -0.00024 -0.00092 1.92072 A27 1.89479 0.00002 0.00072 -0.00039 0.00035 1.89514 A28 2.15440 -0.00018 -0.00001 -0.00077 -0.00082 2.15358 A29 2.12331 0.00009 -0.00063 0.00077 0.00015 2.12346 A30 2.00533 0.00009 0.00069 0.00000 0.00071 2.00603 D1 -1.05847 -0.00005 0.00200 0.00222 0.00422 -1.05425 D2 -3.09570 -0.00006 0.00172 0.00204 0.00376 -3.09194 D3 1.07508 -0.00004 0.00146 0.00196 0.00343 1.07852 D4 0.97861 0.00003 0.00212 0.00290 0.00503 0.98363 D5 -1.05862 0.00002 0.00184 0.00272 0.00456 -1.05406 D6 3.11216 0.00004 0.00158 0.00265 0.00424 3.11640 D7 3.11125 0.00002 0.00147 0.00341 0.00489 3.11614 D8 1.07402 0.00002 0.00119 0.00322 0.00442 1.07844 D9 -1.03838 0.00003 0.00093 0.00315 0.00410 -1.03428 D10 0.80390 -0.00001 -0.00019 -0.00322 -0.00341 0.80049 D11 2.82900 -0.00003 0.00000 -0.00335 -0.00335 2.82565 D12 -1.34068 -0.00002 -0.00011 -0.00281 -0.00292 -1.34360 D13 -1.23146 0.00002 -0.00019 -0.00266 -0.00286 -1.23432 D14 0.79364 0.00001 0.00000 -0.00279 -0.00280 0.79084 D15 2.90714 0.00002 -0.00011 -0.00226 -0.00236 2.90478 D16 2.91772 -0.00005 0.00032 -0.00380 -0.00349 2.91423 D17 -1.34037 -0.00006 0.00051 -0.00394 -0.00343 -1.34379 D18 0.77314 -0.00005 0.00040 -0.00340 -0.00299 0.77014 D19 2.92091 -0.00003 -0.00321 -0.00123 -0.00444 2.91647 D20 -1.33669 0.00000 -0.00322 -0.00116 -0.00437 -1.34106 D21 0.77581 0.00000 -0.00208 -0.00173 -0.00382 0.77199 D22 -1.22661 -0.00006 -0.00353 -0.00182 -0.00536 -1.23197 D23 0.79898 -0.00003 -0.00355 -0.00175 -0.00529 0.79368 D24 2.91147 -0.00002 -0.00241 -0.00233 -0.00474 2.90674 D25 0.80838 -0.00004 -0.00356 -0.00177 -0.00532 0.80306 D26 2.83397 -0.00001 -0.00357 -0.00170 -0.00525 2.82871 D27 -1.33672 -0.00001 -0.00243 -0.00227 -0.00470 -1.34142 D28 2.88311 -0.00003 -0.00320 0.00036 -0.00282 2.88028 D29 -0.27921 0.00005 -0.00088 0.00309 0.00221 -0.27700 D30 0.74245 -0.00005 -0.00323 0.00069 -0.00253 0.73991 D31 -2.41987 0.00004 -0.00092 0.00341 0.00250 -2.41737 D32 -1.27360 -0.00011 -0.00340 -0.00002 -0.00342 -1.27702 D33 1.84727 -0.00003 -0.00108 0.00270 0.00161 1.84888 D34 0.02861 -0.00006 -0.00030 -0.00222 -0.00252 0.02609 D35 -3.13253 -0.00003 0.00207 -0.00224 -0.00016 -3.13269 D36 -3.13503 0.00002 0.00217 0.00064 0.00281 -3.13222 D37 -0.01299 0.00006 0.00454 0.00062 0.00517 -0.00782 D38 -0.28223 0.00002 0.00187 0.00138 0.00327 -0.27896 D39 2.87771 -0.00001 -0.00034 0.00139 0.00106 2.87877 D40 -2.42359 0.00000 0.00293 0.00053 0.00347 -2.42012 D41 0.73635 -0.00003 0.00072 0.00054 0.00126 0.73761 D42 1.84321 0.00000 0.00262 0.00054 0.00315 1.84636 D43 -1.28004 -0.00003 0.00041 0.00054 0.00095 -1.27909 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.002317 0.001200 NO Predicted change in Energy=-3.836605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.659238 0.564367 -0.168899 2 1 0 -5.613898 1.190710 0.742840 3 1 0 -6.729963 0.372384 -0.361402 4 6 0 -5.034810 1.323835 -1.347271 5 1 0 -5.587921 2.261543 -1.534672 6 1 0 -5.126300 0.718398 -2.269676 7 6 0 -4.922439 -0.761125 0.081322 8 1 0 -5.226008 -1.177097 1.062274 9 1 0 -5.230270 -1.511966 -0.676901 10 6 0 -3.430393 -0.608890 0.026539 11 1 0 -2.868982 -1.443606 0.442588 12 6 0 -3.552474 1.629997 -1.078263 13 1 0 -3.063830 1.963410 -2.014964 14 1 0 -3.466334 2.480670 -0.369672 15 6 0 -2.817536 0.453744 -0.505033 16 1 0 -1.732351 0.530733 -0.536961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107081 0.000000 3 H 1.104702 1.770482 0.000000 4 C 1.534687 2.172931 2.179619 0.000000 5 H 2.179640 2.516827 2.499949 1.104694 0.000000 6 H 2.172789 3.088054 2.516540 1.107137 1.770486 7 C 1.537013 2.173794 2.178988 2.529933 3.491536 8 H 2.176274 2.420539 2.586431 3.478092 4.324275 9 H 2.180192 3.076897 2.428867 2.920508 3.886266 10 C 2.526356 2.918791 3.464183 2.863029 3.915571 11 H 3.491618 3.816325 4.341819 3.943746 5.003031 12 C 2.530013 2.785472 3.491692 1.537342 2.179496 13 H 3.478709 3.834761 4.325062 2.177069 2.586619 14 H 2.919136 2.741115 3.885385 2.180387 2.430303 15 C 2.863650 3.149594 3.915908 2.526406 3.464581 16 H 3.944241 4.140032 5.003201 3.491683 4.342412 6 7 8 9 10 6 H 0.000000 7 C 2.785271 0.000000 8 H 3.834675 1.107905 0.000000 9 H 2.742675 1.110596 1.771125 0.000000 10 C 3.148078 1.500793 2.149381 2.133057 0.000000 11 H 4.138371 2.193851 2.451654 2.614117 1.088591 12 C 2.174259 2.989800 3.906711 3.584414 2.499621 13 H 2.422542 3.907931 4.899713 4.308377 3.304365 14 H 3.077515 3.582300 4.304205 4.375729 3.115069 15 C 2.917943 2.500067 3.304063 3.116863 1.336919 16 H 3.815286 3.496832 4.204744 4.053102 2.121230 11 12 13 14 15 11 H 0.000000 12 C 3.496740 0.000000 13 H 4.205387 1.107856 0.000000 14 H 4.051733 1.110479 1.771031 0.000000 15 C 2.121455 1.500766 2.149335 2.132531 0.000000 16 H 2.479811 2.194137 2.451508 2.614753 1.088381 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 -0.704202 1.192263 0.311454 2 1 0 -0.620365 1.218904 1.415034 3 1 0 -1.255219 2.104075 0.019312 4 6 0 0.698141 1.195581 -0.311994 5 1 0 1.244398 2.110585 -0.020926 6 1 0 0.613891 1.220714 -1.415635 7 6 0 -1.490388 -0.058084 -0.113935 8 1 0 -2.393440 -0.164029 0.519094 9 1 0 -1.859672 0.065148 -1.154063 10 6 0 -0.663540 -1.308615 -0.044118 11 1 0 -1.231436 -2.236413 -0.085538 12 6 0 1.490641 -0.050699 0.114797 13 1 0 2.395660 -0.152163 -0.516068 14 1 0 1.856752 0.074193 1.155725 15 6 0 0.670496 -1.305524 0.043580 16 1 0 1.242541 -2.230551 0.084356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110683 4.5411564 2.5444871 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 146.4398553311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000111 0.000097 -0.005602 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618484247195E-02 A.U. after 9 cycles NFock= 8 Conv=0.66D-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 0.000016969 0.000102117 -0.000024051 2 1 -0.000009416 0.000024058 -0.000032194 3 1 -0.000033575 0.000043206 -0.000009714 4 6 0.000096563 -0.000055693 0.000003689 5 1 -0.000011802 0.000000689 0.000001200 6 1 0.000006407 0.000031044 0.000038402 7 6 -0.000019385 -0.000062025 -0.000038238 8 1 0.000034730 -0.000037112 -0.000005235 9 1 0.000042165 0.000020571 0.000037543 10 6 0.000000118 -0.000120054 0.000083616 11 1 0.000014635 0.000026029 -0.000035647 12 6 -0.000110845 0.000016831 0.000005303 13 1 -0.000023423 -0.000007910 -0.000001453 14 1 -0.000004794 0.000032295 -0.000011364 15 6 -0.000057856 -0.000025779 -0.000013341 16 1 0.000059509 0.000011733 0.000001483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120054 RMS 0.000043035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143808 RMS 0.000029600 Search for a local minimum. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 DE= -3.05D-06 DEPred=-3.84D-06 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D+00 7.4243D-02 Trust test= 7.96D-01 RLast= 2.47D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00121 0.00312 0.00811 0.01636 0.01699 Eigenvalues --- 0.02966 0.03193 0.04007 0.04338 0.04819 Eigenvalues --- 0.05010 0.05504 0.05616 0.07091 0.07828 Eigenvalues --- 0.08267 0.08873 0.09242 0.09628 0.10556 Eigenvalues --- 0.10931 0.11661 0.12108 0.16863 0.17969 Eigenvalues --- 0.19313 0.27134 0.28071 0.29498 0.32732 Eigenvalues --- 0.33666 0.34005 0.35683 0.36328 0.36964 Eigenvalues --- 0.37188 0.37357 0.37827 0.38001 0.40532 Eigenvalues --- 0.46865 0.69397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.55813710D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82988 0.14107 0.03044 0.00129 -0.00268 Iteration 1 RMS(Cart)= 0.00076967 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09208 -0.00001 0.00005 -0.00012 -0.00007 2.09201 R2 2.08759 0.00003 -0.00011 0.00014 0.00003 2.08761 R3 2.90014 -0.00006 -0.00001 -0.00017 -0.00018 2.89996 R4 2.90453 0.00014 0.00025 0.00012 0.00037 2.90490 R5 2.08757 0.00001 -0.00010 0.00012 0.00001 2.08758 R6 2.09219 -0.00005 0.00002 -0.00013 -0.00011 2.09208 R7 2.90516 -0.00012 -0.00026 -0.00012 -0.00038 2.90477 R8 2.09364 0.00000 -0.00020 0.00014 -0.00006 2.09358 R9 2.09872 -0.00005 0.00011 -0.00031 -0.00020 2.09853 R10 2.83609 -0.00001 -0.00007 0.00013 0.00006 2.83614 R11 2.05714 -0.00003 -0.00005 -0.00005 -0.00010 2.05704 R12 2.52641 0.00003 0.00002 0.00007 0.00009 2.52650 R13 2.09354 -0.00001 -0.00020 0.00019 -0.00001 2.09354 R14 2.09850 0.00002 0.00014 -0.00013 0.00001 2.09851 R15 2.83604 0.00005 0.00015 0.00004 0.00018 2.83622 R16 2.05674 0.00006 -0.00004 0.00020 0.00015 2.05690 A1 1.85618 -0.00001 -0.00006 -0.00005 -0.00011 1.85607 A2 1.91315 -0.00002 0.00001 -0.00017 -0.00015 1.91299 A3 1.91155 0.00003 0.00017 0.00002 0.00019 1.91174 A4 1.92470 -0.00002 -0.00005 -0.00001 -0.00006 1.92464 A5 1.92104 0.00002 0.00016 0.00024 0.00040 1.92144 A6 1.93555 0.00000 -0.00022 -0.00004 -0.00026 1.93529 A7 1.92474 -0.00001 0.00014 -0.00019 -0.00006 1.92468 A8 1.91290 0.00000 -0.00007 0.00015 0.00008 1.91298 A9 1.93533 0.00001 -0.00013 0.00001 -0.00012 1.93521 A10 1.85613 0.00000 -0.00010 -0.00001 -0.00011 1.85602 A11 1.92135 0.00000 0.00009 0.00002 0.00011 1.92145 A12 1.91173 0.00000 0.00007 0.00003 0.00010 1.91183 A13 1.91408 0.00004 0.00012 0.00034 0.00046 1.91454 A14 1.91667 0.00001 0.00019 -0.00008 0.00010 1.91677 A15 1.96401 0.00000 -0.00021 -0.00007 -0.00028 1.96373 A16 1.84908 -0.00001 -0.00014 0.00009 -0.00005 1.84902 A17 1.92070 -0.00003 0.00015 -0.00021 -0.00006 1.92064 A18 1.89570 -0.00002 -0.00010 -0.00006 -0.00016 1.89554 A19 2.00533 0.00006 0.00036 0.00011 0.00047 2.00580 A20 2.15421 -0.00006 -0.00018 -0.00011 -0.00030 2.15392 A21 2.12354 -0.00001 -0.00019 0.00001 -0.00018 2.12336 A22 1.91482 -0.00002 -0.00002 -0.00019 -0.00022 1.91460 A23 1.91666 -0.00001 0.00013 0.00002 0.00015 1.91681 A24 1.96377 0.00001 -0.00010 0.00010 0.00000 1.96377 A25 1.84913 0.00000 -0.00008 -0.00002 -0.00009 1.84904 A26 1.92072 0.00000 0.00009 -0.00029 -0.00021 1.92052 A27 1.89514 0.00002 -0.00001 0.00038 0.00037 1.89551 A28 2.15358 0.00003 0.00015 0.00005 0.00020 2.15378 A29 2.12346 -0.00001 -0.00006 0.00004 -0.00003 2.12343 A30 2.00603 -0.00002 -0.00009 -0.00008 -0.00017 2.00586 D1 -1.05425 0.00001 -0.00073 -0.00019 -0.00092 -1.05516 D2 -3.09194 0.00002 -0.00065 -0.00015 -0.00080 -3.09274 D3 1.07852 0.00001 -0.00061 -0.00029 -0.00090 1.07762 D4 0.98363 -0.00002 -0.00082 -0.00035 -0.00117 0.98246 D5 -1.05406 -0.00002 -0.00074 -0.00032 -0.00106 -1.05512 D6 3.11640 -0.00003 -0.00070 -0.00046 -0.00116 3.11524 D7 3.11614 -0.00001 -0.00081 -0.00008 -0.00088 3.11525 D8 1.07844 0.00000 -0.00072 -0.00004 -0.00077 1.07767 D9 -1.03428 -0.00001 -0.00068 -0.00019 -0.00087 -1.03515 D10 0.80049 0.00000 0.00114 0.00045 0.00159 0.80207 D11 2.82565 0.00002 0.00115 0.00070 0.00184 2.82749 D12 -1.34360 0.00001 0.00100 0.00052 0.00153 -1.34208 D13 -1.23432 -0.00002 0.00102 0.00035 0.00137 -1.23295 D14 0.79084 0.00000 0.00103 0.00060 0.00163 0.79247 D15 2.90478 -0.00001 0.00088 0.00043 0.00131 2.90609 D16 2.91423 0.00000 0.00112 0.00023 0.00135 2.91558 D17 -1.34379 0.00002 0.00113 0.00048 0.00161 -1.34218 D18 0.77014 0.00000 0.00099 0.00030 0.00129 0.77143 D19 2.91647 0.00001 0.00017 -0.00083 -0.00066 2.91582 D20 -1.34106 0.00000 0.00014 -0.00095 -0.00081 -1.34187 D21 0.77199 0.00002 0.00015 -0.00038 -0.00023 0.77176 D22 -1.23197 0.00000 0.00032 -0.00106 -0.00074 -1.23271 D23 0.79368 -0.00002 0.00029 -0.00118 -0.00089 0.79279 D24 2.90674 0.00001 0.00029 -0.00061 -0.00032 2.90642 D25 0.80306 0.00000 0.00029 -0.00104 -0.00075 0.80232 D26 2.82871 -0.00002 0.00026 -0.00116 -0.00090 2.82781 D27 -1.34142 0.00001 0.00027 -0.00059 -0.00032 -1.34174 D28 2.88028 0.00002 -0.00033 -0.00014 -0.00047 2.87981 D29 -0.27700 0.00001 -0.00092 0.00021 -0.00071 -0.27771 D30 0.73991 -0.00002 -0.00045 -0.00037 -0.00083 0.73909 D31 -2.41737 -0.00003 -0.00104 -0.00002 -0.00106 -2.41843 D32 -1.27702 0.00002 -0.00031 -0.00033 -0.00064 -1.27766 D33 1.84888 0.00001 -0.00090 0.00002 -0.00087 1.84801 D34 0.02609 0.00000 0.00046 -0.00086 -0.00040 0.02570 D35 -3.13269 0.00000 0.00023 -0.00045 -0.00022 -3.13291 D36 -3.13222 -0.00001 -0.00016 -0.00048 -0.00065 -3.13286 D37 -0.00782 -0.00001 -0.00039 -0.00007 -0.00047 -0.00828 D38 -0.27896 0.00000 -0.00004 0.00093 0.00089 -0.27807 D39 2.87877 -0.00001 0.00018 0.00055 0.00072 2.87949 D40 -2.42012 0.00002 0.00000 0.00132 0.00132 -2.41880 D41 0.73761 0.00001 0.00021 0.00094 0.00115 0.73876 D42 1.84636 0.00001 0.00005 0.00129 0.00134 1.84770 D43 -1.27909 0.00000 0.00027 0.00090 0.00117 -1.27792 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002648 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.275041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.659039 0.564617 -0.168569 2 1 0 -5.612727 1.191015 0.743037 3 1 0 -6.730062 0.373558 -0.360421 4 6 0 -5.034849 1.323681 -1.347203 5 1 0 -5.588108 2.261266 -1.534824 6 1 0 -5.126446 0.718063 -2.269407 7 6 0 -4.922544 -0.761399 0.080961 8 1 0 -5.226368 -1.178498 1.061320 9 1 0 -5.229853 -1.511481 -0.678072 10 6 0 -3.430455 -0.609035 0.026882 11 1 0 -2.868754 -1.443563 0.442775 12 6 0 -3.552713 1.629926 -1.078342 13 1 0 -3.064134 1.962382 -2.015413 14 1 0 -3.466412 2.481354 -0.370670 15 6 0 -2.817768 0.453892 -0.504417 16 1 0 -1.732517 0.531329 -0.535788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107043 0.000000 3 H 1.104718 1.770394 0.000000 4 C 1.534590 2.172705 2.179500 0.000000 5 H 2.179518 2.516882 2.499344 1.104700 0.000000 6 H 2.172722 3.087876 2.516843 1.107079 1.770373 7 C 1.537209 2.174079 2.179466 2.529787 3.491453 8 H 2.176760 2.421811 2.586759 3.478299 4.324673 9 H 2.180362 3.077275 2.430000 2.919572 3.885355 10 C 2.526311 2.918110 3.464520 2.863141 3.915739 11 H 3.491736 3.815828 4.342437 3.943809 5.003153 12 C 2.529660 2.784551 3.491335 1.537140 2.179403 13 H 3.478234 3.833977 4.324626 2.176732 2.586646 14 H 2.919305 2.740801 3.885141 2.180326 2.430079 15 C 2.863193 3.148220 3.915767 2.526315 3.464552 16 H 3.943797 4.138431 5.003109 3.491649 4.342388 6 7 8 9 10 6 H 0.000000 7 C 2.784711 0.000000 8 H 3.834146 1.107874 0.000000 9 H 2.741150 1.110492 1.770981 0.000000 10 C 3.148097 1.500822 2.149338 2.132885 0.000000 11 H 4.138324 2.194153 2.451775 2.614517 1.088537 12 C 2.174113 2.989792 3.907239 3.583497 2.499882 13 H 2.421977 3.907359 4.899660 4.306570 3.304141 14 H 3.077355 3.583259 4.306108 4.375723 3.116063 15 C 2.918042 2.499936 3.304176 3.116247 1.336965 16 H 3.815633 3.496826 4.204909 4.052736 2.121325 11 12 13 14 15 11 H 0.000000 12 C 3.496845 0.000000 13 H 4.204917 1.107853 0.000000 14 H 4.052637 1.110486 1.770971 0.000000 15 C 2.121345 1.500863 2.149267 2.132893 0.000000 16 H 2.479681 2.194172 2.451613 2.614623 1.088463 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 -0.700811 1.193927 0.311969 2 1 0 -0.616245 1.219441 1.415483 3 1 0 -1.249186 2.107716 0.020978 4 6 0 0.701173 1.193711 -0.312057 5 1 0 1.249801 2.107377 -0.021226 6 1 0 0.616596 1.219136 -1.415608 7 6 0 -1.490550 -0.054115 -0.114308 8 1 0 -2.394521 -0.157848 0.517721 9 1 0 -1.858429 0.070189 -1.154696 10 6 0 -0.667189 -1.306952 -0.044007 11 1 0 -1.237178 -2.233399 -0.085477 12 6 0 1.490477 -0.054442 0.114457 13 1 0 2.394569 -0.158488 -0.517311 14 1 0 1.858091 0.069757 1.154943 15 6 0 0.666881 -1.307162 0.043932 16 1 0 1.236616 -2.233684 0.085280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111567 4.5413242 2.5447095 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 146.4414527677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000021 -0.000039 0.001320 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618507639442E-02 A.U. after 8 cycles NFock= 7 Conv=0.79D-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 0.000013937 -0.000021791 0.000020234 2 1 -0.000006190 0.000003673 0.000003043 3 1 -0.000008972 0.000000164 0.000002274 4 6 0.000009887 -0.000028197 -0.000017384 5 1 -0.000012144 0.000013252 -0.000003906 6 1 0.000001611 0.000009106 0.000008029 7 6 -0.000021998 0.000025196 -0.000023802 8 1 0.000008554 -0.000001079 -0.000000978 9 1 0.000003464 -0.000000693 0.000003973 10 6 0.000015656 -0.000009741 0.000020039 11 1 -0.000006520 0.000006702 -0.000008558 12 6 0.000015274 -0.000006726 0.000011872 13 1 0.000005094 0.000004959 -0.000008596 14 1 0.000003030 0.000001129 -0.000000454 15 6 -0.000039318 0.000000299 -0.000007419 16 1 0.000018635 0.000003748 0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039318 RMS 0.000013006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020795 RMS 0.000005683 Search for a local minimum. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 DE= -2.34D-07 DEPred=-2.28D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.84D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 0 -1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00120 0.00313 0.00804 0.01646 0.01706 Eigenvalues --- 0.02966 0.03185 0.04003 0.04410 0.04820 Eigenvalues --- 0.05016 0.05444 0.05600 0.07085 0.07816 Eigenvalues --- 0.08219 0.08851 0.09152 0.09546 0.10465 Eigenvalues --- 0.10889 0.11690 0.12117 0.16754 0.17953 Eigenvalues --- 0.19073 0.27160 0.28319 0.29334 0.33031 Eigenvalues --- 0.33350 0.34105 0.36087 0.36350 0.36971 Eigenvalues --- 0.37112 0.37348 0.37800 0.39200 0.40780 Eigenvalues --- 0.46871 0.69538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-5.63225209D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01754 -0.02041 -0.00062 0.00277 0.00072 Iteration 1 RMS(Cart)= 0.00012071 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R2 2.08761 0.00001 0.00000 0.00002 0.00002 2.08763 R3 2.89996 0.00001 0.00000 0.00004 0.00004 2.89999 R4 2.90490 -0.00002 0.00000 -0.00007 -0.00007 2.90483 R5 2.08758 0.00002 0.00000 0.00005 0.00005 2.08763 R6 2.09208 -0.00001 0.00000 -0.00004 -0.00004 2.09204 R7 2.90477 0.00001 -0.00001 0.00004 0.00003 2.90480 R8 2.09358 0.00000 -0.00001 -0.00001 -0.00002 2.09356 R9 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09852 R10 2.83614 0.00000 -0.00001 0.00004 0.00003 2.83618 R11 2.05704 -0.00001 -0.00001 -0.00002 -0.00003 2.05701 R12 2.52650 -0.00001 0.00000 0.00000 0.00000 2.52649 R13 2.09354 0.00001 -0.00001 0.00004 0.00003 2.09357 R14 2.09851 0.00000 0.00001 -0.00001 0.00000 2.09851 R15 2.83622 -0.00001 0.00000 -0.00003 -0.00003 2.83619 R16 2.05690 0.00002 0.00000 0.00006 0.00006 2.05696 A1 1.85607 0.00000 0.00000 -0.00005 -0.00005 1.85603 A2 1.91299 0.00000 0.00000 0.00003 0.00003 1.91303 A3 1.91174 0.00001 0.00000 0.00007 0.00008 1.91182 A4 1.92464 0.00000 0.00001 0.00000 0.00000 1.92464 A5 1.92144 0.00000 0.00002 0.00000 0.00002 1.92146 A6 1.93529 -0.00001 -0.00002 -0.00006 -0.00009 1.93520 A7 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A8 1.91298 0.00000 0.00000 0.00003 0.00003 1.91301 A9 1.93521 0.00000 0.00000 0.00001 0.00001 1.93522 A10 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A11 1.92145 0.00000 0.00000 0.00001 0.00002 1.92147 A12 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A13 1.91454 0.00000 0.00002 0.00004 0.00006 1.91460 A14 1.91677 0.00000 0.00000 0.00005 0.00005 1.91682 A15 1.96373 0.00001 -0.00002 0.00001 -0.00001 1.96373 A16 1.84902 0.00000 -0.00001 0.00000 -0.00001 1.84901 A17 1.92064 -0.00001 0.00001 -0.00009 -0.00008 1.92056 A18 1.89554 0.00000 -0.00001 -0.00001 -0.00002 1.89552 A19 2.00580 0.00000 0.00002 0.00000 0.00002 2.00582 A20 2.15392 0.00000 -0.00001 -0.00005 -0.00006 2.15385 A21 2.12336 0.00000 -0.00001 0.00005 0.00004 2.12340 A22 1.91460 0.00000 -0.00001 0.00001 0.00000 1.91461 A23 1.91681 0.00000 0.00000 0.00002 0.00003 1.91684 A24 1.96377 -0.00001 0.00000 -0.00003 -0.00003 1.96374 A25 1.84904 0.00000 0.00000 -0.00001 -0.00001 1.84903 A26 1.92052 0.00000 -0.00001 0.00001 0.00000 1.92052 A27 1.89551 0.00000 0.00001 0.00000 0.00001 1.89552 A28 2.15378 0.00001 0.00001 0.00005 0.00006 2.15384 A29 2.12343 0.00000 0.00000 -0.00001 -0.00001 2.12342 A30 2.00586 0.00000 -0.00001 -0.00004 -0.00005 2.00581 D1 -1.05516 0.00000 -0.00006 0.00000 -0.00007 -1.05523 D2 -3.09274 0.00000 -0.00006 0.00003 -0.00003 -3.09278 D3 1.07762 0.00000 -0.00006 0.00000 -0.00006 1.07756 D4 0.98246 0.00000 -0.00006 -0.00004 -0.00010 0.98236 D5 -1.05512 0.00000 -0.00006 -0.00001 -0.00007 -1.05519 D6 3.11524 0.00000 -0.00006 -0.00003 -0.00009 3.11515 D7 3.11525 0.00000 -0.00005 -0.00008 -0.00013 3.11512 D8 1.07767 0.00000 -0.00005 -0.00005 -0.00009 1.07758 D9 -1.03515 0.00000 -0.00005 -0.00007 -0.00012 -1.03527 D10 0.80207 0.00000 0.00014 0.00002 0.00016 0.80224 D11 2.82749 0.00000 0.00015 0.00007 0.00021 2.82771 D12 -1.34208 0.00000 0.00013 0.00010 0.00023 -1.34185 D13 -1.23295 0.00000 0.00013 0.00003 0.00016 -1.23279 D14 0.79247 0.00000 0.00014 0.00008 0.00021 0.79268 D15 2.90609 0.00000 0.00012 0.00011 0.00022 2.90631 D16 2.91558 0.00000 0.00013 0.00007 0.00020 2.91578 D17 -1.34218 0.00000 0.00013 0.00012 0.00025 -1.34194 D18 0.77143 0.00000 0.00011 0.00015 0.00026 0.77169 D19 2.91582 0.00000 -0.00005 -0.00004 -0.00009 2.91572 D20 -1.34187 0.00000 -0.00006 -0.00003 -0.00009 -1.34196 D21 0.77176 0.00000 -0.00004 -0.00004 -0.00008 0.77168 D22 -1.23271 0.00000 -0.00005 -0.00006 -0.00011 -1.23282 D23 0.79279 0.00000 -0.00006 -0.00005 -0.00011 0.79268 D24 2.90642 0.00000 -0.00004 -0.00006 -0.00010 2.90632 D25 0.80232 0.00000 -0.00005 -0.00008 -0.00014 0.80218 D26 2.82781 0.00000 -0.00006 -0.00008 -0.00014 2.82768 D27 -1.34174 0.00000 -0.00004 -0.00008 -0.00013 -1.34187 D28 2.87981 0.00000 -0.00011 0.00001 -0.00011 2.87970 D29 -0.27771 0.00000 -0.00010 -0.00013 -0.00024 -0.27795 D30 0.73909 0.00000 -0.00014 0.00001 -0.00012 0.73896 D31 -2.41843 -0.00001 -0.00012 -0.00013 -0.00025 -2.41868 D32 -1.27766 0.00000 -0.00013 0.00007 -0.00006 -1.27772 D33 1.84801 0.00000 -0.00012 -0.00007 -0.00019 1.84782 D34 0.02570 0.00000 0.00001 0.00001 0.00002 0.02571 D35 -3.13291 0.00000 0.00001 -0.00003 -0.00002 -3.13293 D36 -3.13286 0.00000 0.00002 -0.00014 -0.00012 -3.13298 D37 -0.00828 0.00000 0.00002 -0.00018 -0.00016 -0.00844 D38 -0.27807 0.00000 0.00007 0.00008 0.00015 -0.27792 D39 2.87949 0.00000 0.00007 0.00012 0.00018 2.87968 D40 -2.41880 0.00000 0.00008 0.00008 0.00016 -2.41864 D41 0.73876 0.00000 0.00008 0.00012 0.00019 0.73895 D42 1.84770 0.00000 0.00008 0.00009 0.00017 1.84787 D43 -1.27792 0.00000 0.00008 0.00013 0.00020 -1.27772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-7.637844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,15) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1105 -DE/DX = 0.0 ! ! R15 R(12,15) 1.5009 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6065 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5347 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2737 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.0904 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.884 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2761 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6058 -DE/DX = 0.0 ! ! A9 A(1,4,12) 110.8793 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3422 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.0913 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.54 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.695 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.8229 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.5136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9412 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0446 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6064 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9239 -DE/DX = 0.0 ! ! A20 A(7,10,15) 123.4103 -DE/DX = 0.0 ! ! A21 A(11,10,15) 121.6593 -DE/DX = 0.0 ! ! A22 A(4,12,13) 109.6987 -DE/DX = 0.0 ! ! A23 A(4,12,14) 109.8251 -DE/DX = 0.0 ! ! A24 A(4,12,15) 112.5154 -DE/DX = 0.0 ! ! A25 A(13,12,14) 105.9422 -DE/DX = 0.0 ! ! A26 A(13,12,15) 110.0375 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.6046 -DE/DX = 0.0 ! ! A28 A(10,15,12) 123.4026 -DE/DX = 0.0 ! ! A29 A(10,15,16) 121.6635 -DE/DX = 0.0 ! ! A30 A(12,15,16) 114.9274 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.4565 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.2011 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 61.743 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 56.2909 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -60.4538 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 178.4903 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 178.4907 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 61.746 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -59.3098 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 45.9554 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 162.0033 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -76.8953 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -70.6429 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 45.4051 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 166.5065 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 167.0505 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -76.9015 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 44.1999 -DE/DX = 0.0 ! ! D19 D(1,4,12,13) 167.064 -DE/DX = 0.0 ! ! D20 D(1,4,12,14) -76.8835 -DE/DX = 0.0 ! ! D21 D(1,4,12,15) 44.2186 -DE/DX = 0.0 ! ! D22 D(5,4,12,13) -70.6289 -DE/DX = 0.0 ! ! D23 D(5,4,12,14) 45.4237 -DE/DX = 0.0 ! ! D24 D(5,4,12,15) 166.5257 -DE/DX = 0.0 ! ! D25 D(6,4,12,13) 45.9693 -DE/DX = 0.0 ! ! D26 D(6,4,12,14) 162.0218 -DE/DX = 0.0 ! ! D27 D(6,4,12,15) -76.8761 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.0007 -DE/DX = 0.0 ! ! D29 D(1,7,10,15) -15.9116 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 42.3465 -DE/DX = 0.0 ! ! D31 D(8,7,10,15) -138.5658 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.2046 -DE/DX = 0.0 ! ! D33 D(9,7,10,15) 105.8832 -DE/DX = 0.0 ! ! D34 D(7,10,15,12) 1.4723 -DE/DX = 0.0 ! ! D35 D(7,10,15,16) -179.5026 -DE/DX = 0.0 ! ! D36 D(11,10,15,12) -179.4997 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -0.4745 -DE/DX = 0.0 ! ! D38 D(4,12,15,10) -15.932 -DE/DX = 0.0 ! ! D39 D(4,12,15,16) 164.9829 -DE/DX = 0.0 ! ! D40 D(13,12,15,10) -138.5871 -DE/DX = 0.0 ! ! D41 D(13,12,15,16) 42.3279 -DE/DX = 0.0 ! ! D42 D(14,12,15,10) 105.8656 -DE/DX = 0.0 ! ! D43 D(14,12,15,16) -73.2195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.659039 0.564617 -0.168569 2 1 0 -5.612727 1.191015 0.743037 3 1 0 -6.730062 0.373558 -0.360421 4 6 0 -5.034849 1.323681 -1.347203 5 1 0 -5.588108 2.261266 -1.534824 6 1 0 -5.126446 0.718063 -2.269407 7 6 0 -4.922544 -0.761399 0.080961 8 1 0 -5.226368 -1.178498 1.061320 9 1 0 -5.229853 -1.511481 -0.678072 10 6 0 -3.430455 -0.609035 0.026882 11 1 0 -2.868754 -1.443563 0.442775 12 6 0 -3.552713 1.629926 -1.078342 13 1 0 -3.064134 1.962382 -2.015413 14 1 0 -3.466412 2.481354 -0.370670 15 6 0 -2.817768 0.453892 -0.504417 16 1 0 -1.732517 0.531329 -0.535788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107043 0.000000 3 H 1.104718 1.770394 0.000000 4 C 1.534590 2.172705 2.179500 0.000000 5 H 2.179518 2.516882 2.499344 1.104700 0.000000 6 H 2.172722 3.087876 2.516843 1.107079 1.770373 7 C 1.537209 2.174079 2.179466 2.529787 3.491453 8 H 2.176760 2.421811 2.586759 3.478299 4.324673 9 H 2.180362 3.077275 2.430000 2.919572 3.885355 10 C 2.526311 2.918110 3.464520 2.863141 3.915739 11 H 3.491736 3.815828 4.342437 3.943809 5.003153 12 C 2.529660 2.784551 3.491335 1.537140 2.179403 13 H 3.478234 3.833977 4.324626 2.176732 2.586646 14 H 2.919305 2.740801 3.885141 2.180326 2.430079 15 C 2.863193 3.148220 3.915767 2.526315 3.464552 16 H 3.943797 4.138431 5.003109 3.491649 4.342388 6 7 8 9 10 6 H 0.000000 7 C 2.784711 0.000000 8 H 3.834146 1.107874 0.000000 9 H 2.741150 1.110492 1.770981 0.000000 10 C 3.148097 1.500822 2.149338 2.132885 0.000000 11 H 4.138324 2.194153 2.451775 2.614517 1.088537 12 C 2.174113 2.989792 3.907239 3.583497 2.499882 13 H 2.421977 3.907359 4.899660 4.306570 3.304141 14 H 3.077355 3.583259 4.306108 4.375723 3.116063 15 C 2.918042 2.499936 3.304176 3.116247 1.336965 16 H 3.815633 3.496826 4.204909 4.052736 2.121325 11 12 13 14 15 11 H 0.000000 12 C 3.496845 0.000000 13 H 4.204917 1.107853 0.000000 14 H 4.052637 1.110486 1.770971 0.000000 15 C 2.121345 1.500863 2.149267 2.132893 0.000000 16 H 2.479681 2.194172 2.451613 2.614623 1.088463 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 -0.700811 1.193927 0.311969 2 1 0 -0.616245 1.219441 1.415483 3 1 0 -1.249186 2.107716 0.020978 4 6 0 0.701173 1.193711 -0.312057 5 1 0 1.249801 2.107377 -0.021226 6 1 0 0.616596 1.219136 -1.415608 7 6 0 -1.490550 -0.054115 -0.114308 8 1 0 -2.394521 -0.157848 0.517721 9 1 0 -1.858429 0.070189 -1.154696 10 6 0 -0.667189 -1.306952 -0.044007 11 1 0 -1.237178 -2.233399 -0.085477 12 6 0 1.490477 -0.054442 0.114457 13 1 0 2.394569 -0.158488 -0.517311 14 1 0 1.858091 0.069757 1.154943 15 6 0 0.666881 -1.307162 0.043932 16 1 0 1.236616 -2.233684 0.085280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111567 4.5413242 2.5447095 ********************************************************************** 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 -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245268 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 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245272 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877960 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.256198 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867460 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867975 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256192 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867469 0.000000 0.000000 0.000000 14 H 0.000000 0.860938 0.000000 0.000000 15 C 0.000000 0.000000 4.156648 0.000000 16 H 0.000000 0.000000 0.000000 0.867973 Mulliken charges: 1 1 C -0.245268 2 H 0.132441 3 H 0.122037 4 C -0.245272 5 H 0.122040 6 H 0.132449 7 C -0.256198 8 H 0.132540 9 H 0.139059 10 C -0.156633 11 H 0.132025 12 C -0.256192 13 H 0.132531 14 H 0.139062 15 C -0.156648 16 H 0.132027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 4 C 0.009217 7 C 0.015401 10 C -0.024608 12 C 0.015401 15 C -0.024621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464414527677D+02 E-N=-2.509577619555D+02 KE=-2.116774796307D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C6H10|DR1615|28-Nov-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-5.6590391187,0.5646174087,-0.1685694206|H,-5.612726 8197,1.191014749,0.7430371452|H,-6.7300622471,0.373558341,-0.360421115 2|C,-5.0348491913,1.3236808782,-1.3472028882|H,-5.5881076423,2.2612660 352,-1.5348235212|H,-5.1264456106,0.7180626822,-2.2694074188|C,-4.9225 43541,-0.7613991326,0.0809612891|H,-5.2263678421,-1.1784981998,1.06132 01734|H,-5.2298527115,-1.5114805181,-0.6780718761|C,-3.4304550187,-0.6 090348175,0.0268816425|H,-2.8687538565,-1.4435630825,0.4427746103|C,-3 .5527126121,1.62992563,-1.0783419853|H,-3.0641343303,1.9623823746,-2.0 15413109|H,-3.4664117424,2.4813544587,-0.3706701858|C,-2.8177683706,0. 4538915575,-0.5044173562|H,-1.7325170052,0.5313289053,-0.5357882142||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=7.908e-009|RMSF=1 .301e-005|Dipole=-0.1300477,0.0597156,-0.0303182|PG=C01 [X(C6H10)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 6 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:35:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.6590391187,0.5646174087,-0.1685694206 H,0,-5.6127268197,1.191014749,0.7430371452 H,0,-6.7300622471,0.373558341,-0.3604211152 C,0,-5.0348491913,1.3236808782,-1.3472028882 H,0,-5.5881076423,2.2612660352,-1.5348235212 H,0,-5.1264456106,0.7180626822,-2.2694074188 C,0,-4.922543541,-0.7613991326,0.0809612891 H,0,-5.2263678421,-1.1784981998,1.0613201734 H,0,-5.2298527115,-1.5114805181,-0.6780718761 C,0,-3.4304550187,-0.6090348175,0.0268816425 H,0,-2.8687538565,-1.4435630825,0.4427746103 C,0,-3.5527126121,1.62992563,-1.0783419853 H,0,-3.0641343303,1.9623823746,-2.015413109 H,0,-3.4664117424,2.4813544587,-0.3706701858 C,0,-2.8177683706,0.4538915575,-0.5044173562 H,0,-1.7325170052,0.5313289053,-0.5357882142 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1047 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1047 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1079 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(10,15) 1.337 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1079 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1105 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.5009 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.3452 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6065 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.5347 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2737 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 110.0904 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 110.884 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2761 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6058 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 110.8793 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3422 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 110.0913 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 109.54 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 109.695 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 109.8229 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 112.5136 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.9412 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 110.0446 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.6064 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 114.9239 calculate D2E/DX2 analytically ! ! A20 A(7,10,15) 123.4103 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 121.6593 calculate D2E/DX2 analytically ! ! A22 A(4,12,13) 109.6987 calculate D2E/DX2 analytically ! ! A23 A(4,12,14) 109.8251 calculate D2E/DX2 analytically ! ! A24 A(4,12,15) 112.5154 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 105.9422 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 110.0375 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.6046 calculate D2E/DX2 analytically ! ! A28 A(10,15,12) 123.4026 calculate D2E/DX2 analytically ! ! A29 A(10,15,16) 121.6635 calculate D2E/DX2 analytically ! ! A30 A(12,15,16) 114.9274 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -60.4565 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -177.2011 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 61.743 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 56.2909 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -60.4538 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 178.4903 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 178.4907 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 61.746 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) -59.3098 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 45.9554 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 162.0033 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) -76.8953 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -70.6429 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 45.4051 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,10) 166.5065 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 167.0505 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) -76.9015 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,10) 44.1999 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,13) 167.064 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,14) -76.8835 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,15) 44.2186 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,13) -70.6289 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,14) 45.4237 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,15) 166.5257 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,13) 45.9693 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,14) 162.0218 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,15) -76.8761 calculate D2E/DX2 analytically ! ! D28 D(1,7,10,11) 165.0007 calculate D2E/DX2 analytically ! ! D29 D(1,7,10,15) -15.9116 calculate D2E/DX2 analytically ! ! D30 D(8,7,10,11) 42.3465 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,15) -138.5658 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,11) -73.2046 calculate D2E/DX2 analytically ! ! D33 D(9,7,10,15) 105.8832 calculate D2E/DX2 analytically ! ! D34 D(7,10,15,12) 1.4723 calculate D2E/DX2 analytically ! ! D35 D(7,10,15,16) -179.5026 calculate D2E/DX2 analytically ! ! D36 D(11,10,15,12) -179.4997 calculate D2E/DX2 analytically ! ! D37 D(11,10,15,16) -0.4745 calculate D2E/DX2 analytically ! ! D38 D(4,12,15,10) -15.932 calculate D2E/DX2 analytically ! ! D39 D(4,12,15,16) 164.9829 calculate D2E/DX2 analytically ! ! D40 D(13,12,15,10) -138.5871 calculate D2E/DX2 analytically ! ! D41 D(13,12,15,16) 42.3279 calculate D2E/DX2 analytically ! ! D42 D(14,12,15,10) 105.8656 calculate D2E/DX2 analytically ! ! D43 D(14,12,15,16) -73.2195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.659039 0.564617 -0.168569 2 1 0 -5.612727 1.191015 0.743037 3 1 0 -6.730062 0.373558 -0.360421 4 6 0 -5.034849 1.323681 -1.347203 5 1 0 -5.588108 2.261266 -1.534824 6 1 0 -5.126446 0.718063 -2.269407 7 6 0 -4.922544 -0.761399 0.080961 8 1 0 -5.226368 -1.178498 1.061320 9 1 0 -5.229853 -1.511481 -0.678072 10 6 0 -3.430455 -0.609035 0.026882 11 1 0 -2.868754 -1.443563 0.442775 12 6 0 -3.552713 1.629926 -1.078342 13 1 0 -3.064134 1.962382 -2.015413 14 1 0 -3.466412 2.481354 -0.370670 15 6 0 -2.817768 0.453892 -0.504417 16 1 0 -1.732517 0.531329 -0.535788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107043 0.000000 3 H 1.104718 1.770394 0.000000 4 C 1.534590 2.172705 2.179500 0.000000 5 H 2.179518 2.516882 2.499344 1.104700 0.000000 6 H 2.172722 3.087876 2.516843 1.107079 1.770373 7 C 1.537209 2.174079 2.179466 2.529787 3.491453 8 H 2.176760 2.421811 2.586759 3.478299 4.324673 9 H 2.180362 3.077275 2.430000 2.919572 3.885355 10 C 2.526311 2.918110 3.464520 2.863141 3.915739 11 H 3.491736 3.815828 4.342437 3.943809 5.003153 12 C 2.529660 2.784551 3.491335 1.537140 2.179403 13 H 3.478234 3.833977 4.324626 2.176732 2.586646 14 H 2.919305 2.740801 3.885141 2.180326 2.430079 15 C 2.863193 3.148220 3.915767 2.526315 3.464552 16 H 3.943797 4.138431 5.003109 3.491649 4.342388 6 7 8 9 10 6 H 0.000000 7 C 2.784711 0.000000 8 H 3.834146 1.107874 0.000000 9 H 2.741150 1.110492 1.770981 0.000000 10 C 3.148097 1.500822 2.149338 2.132885 0.000000 11 H 4.138324 2.194153 2.451775 2.614517 1.088537 12 C 2.174113 2.989792 3.907239 3.583497 2.499882 13 H 2.421977 3.907359 4.899660 4.306570 3.304141 14 H 3.077355 3.583259 4.306108 4.375723 3.116063 15 C 2.918042 2.499936 3.304176 3.116247 1.336965 16 H 3.815633 3.496826 4.204909 4.052736 2.121325 11 12 13 14 15 11 H 0.000000 12 C 3.496845 0.000000 13 H 4.204917 1.107853 0.000000 14 H 4.052637 1.110486 1.770971 0.000000 15 C 2.121345 1.500863 2.149267 2.132893 0.000000 16 H 2.479681 2.194172 2.451613 2.614623 1.088463 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 -0.700811 1.193927 0.311969 2 1 0 -0.616245 1.219441 1.415483 3 1 0 -1.249186 2.107716 0.020978 4 6 0 0.701173 1.193711 -0.312057 5 1 0 1.249801 2.107377 -0.021226 6 1 0 0.616596 1.219136 -1.415608 7 6 0 -1.490550 -0.054115 -0.114308 8 1 0 -2.394521 -0.157848 0.517721 9 1 0 -1.858429 0.070189 -1.154696 10 6 0 -0.667189 -1.306952 -0.044007 11 1 0 -1.237178 -2.233399 -0.085477 12 6 0 1.490477 -0.054442 0.114457 13 1 0 2.394569 -0.158488 -0.517311 14 1 0 1.858091 0.069757 1.154943 15 6 0 0.666881 -1.307162 0.043932 16 1 0 1.236616 -2.233684 0.085280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111567 4.5413242 2.5447095 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 146.4414527677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 1\cyclohexene.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=895192. 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) = -0.618507639450E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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=2.22D-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 -- -1.07419 -0.94993 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55266 -0.52877 -0.50814 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245268 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 0.877963 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245272 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877960 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 4.256198 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867460 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867975 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256192 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.867469 0.000000 0.000000 0.000000 14 H 0.000000 0.860938 0.000000 0.000000 15 C 0.000000 0.000000 4.156648 0.000000 16 H 0.000000 0.000000 0.000000 0.867973 Mulliken charges: 1 1 C -0.245268 2 H 0.132441 3 H 0.122037 4 C -0.245272 5 H 0.122040 6 H 0.132449 7 C -0.256198 8 H 0.132540 9 H 0.139059 10 C -0.156633 11 H 0.132025 12 C -0.256192 13 H 0.132531 14 H 0.139062 15 C -0.156648 16 H 0.132027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009211 4 C 0.009217 7 C 0.015401 10 C -0.024608 12 C 0.015401 15 C -0.024621 APT charges: 1 1 C -0.217285 2 H 0.117537 3 H 0.113935 4 C -0.217305 5 H 0.113945 6 H 0.117545 7 C -0.292157 8 H 0.134528 9 H 0.132876 10 C -0.129087 11 H 0.139652 12 C -0.292129 13 H 0.134518 14 H 0.132876 15 C -0.129145 16 H 0.139668 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014187 4 C 0.014185 7 C -0.024753 10 C 0.010566 12 C -0.024736 15 C 0.010523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464414527677D+02 E-N=-2.509577619504D+02 KE=-2.116774796355D+01 Exact polarizability: 59.567 -0.002 39.689 2.194 0.000 28.853 Approx polarizability: 42.263 -0.002 26.399 1.783 0.000 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 --- -3.1270 -2.2715 -0.5720 0.0119 0.0214 0.5718 Low frequencies --- 119.2977 243.5373 343.3238 Diagonal vibrational polarizability: 3.6271796 1.9678310 6.5539688 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 -- 119.2977 243.5373 343.3238 Red. masses -- 1.7420 1.7372 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8568 0.2427 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 -0.01 0.04 0.06 -0.06 -0.05 -0.13 -0.01 0.01 -0.02 5 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 0.01 0.01 -0.05 6 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 -0.01 -0.03 -0.02 7 6 0.02 0.01 -0.14 0.01 0.04 -0.05 0.05 0.01 -0.04 8 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 -0.13 0.12 -0.29 9 1 0.30 0.02 -0.24 0.12 0.15 -0.08 0.35 -0.07 -0.17 10 6 -0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 -0.02 0.18 11 1 -0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 -0.01 0.43 12 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 -0.05 0.01 0.04 13 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 0.13 0.12 0.29 14 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 -0.35 -0.07 0.16 15 6 -0.02 0.00 0.09 0.00 0.02 0.06 0.01 -0.02 -0.18 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 -- 469.4535 480.0978 672.1884 Red. masses -- 2.7737 4.2418 1.7009 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2765 0.2503 43.4905 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 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 6 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 7 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 8 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 9 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 10 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 11 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 12 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 13 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 14 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 15 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 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 -- 763.9615 806.1606 918.4999 Red. masses -- 1.3112 1.3467 2.3141 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2949 6.5382 18.5076 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.05 -0.01 -0.04 0.05 0.09 -0.13 0.04 2 1 -0.15 0.16 0.04 -0.05 0.29 0.03 -0.17 0.21 0.02 3 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 0.10 -0.24 -0.44 4 6 0.01 -0.01 0.05 0.01 -0.04 -0.06 0.09 0.13 0.04 5 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 0.10 0.24 -0.44 6 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 -0.17 -0.21 0.02 7 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 -0.12 -0.02 0.01 8 1 0.13 -0.08 0.11 -0.25 -0.02 -0.27 -0.23 -0.03 -0.17 9 1 -0.13 0.11 0.05 0.33 0.10 -0.06 0.01 0.06 -0.03 10 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 0.12 -0.01 11 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 0.02 0.12 0.04 12 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 -0.12 0.02 0.01 13 1 0.13 0.08 0.11 0.25 -0.03 0.27 -0.23 0.03 -0.17 14 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 0.01 -0.07 -0.03 15 6 -0.03 0.05 -0.07 0.00 0.03 0.02 0.05 -0.12 -0.01 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 -- 929.1826 942.4573 960.7149 Red. masses -- 1.6649 1.5034 1.9416 Frc consts -- 0.8469 0.7868 1.0559 IR Inten -- 5.9371 4.4333 0.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 2 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 3 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 4 6 0.06 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 5 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 6 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 7 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 8 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.16 0.23 0.14 9 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 10 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 11 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 12 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.09 0.04 0.01 13 1 0.15 0.03 0.09 0.22 -0.03 0.22 -0.15 0.23 -0.14 14 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 15 6 0.01 -0.05 -0.06 -0.02 0.01 0.08 0.00 0.05 -0.11 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 -- 995.0316 1027.9175 1071.6872 Red. masses -- 1.9164 2.1212 2.0043 Frc consts -- 1.1179 1.3205 1.3563 IR Inten -- 15.7975 9.1585 0.9075 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 0.05 -0.10 0.02 -0.06 -0.02 0.03 0.02 0.02 -0.12 5 1 0.41 -0.30 0.05 -0.35 0.17 0.09 0.01 -0.04 0.13 6 1 -0.04 0.05 0.02 0.03 0.02 0.01 0.08 0.28 -0.08 7 6 -0.14 -0.02 -0.02 -0.10 0.10 0.01 -0.05 0.01 -0.11 8 1 -0.15 -0.01 -0.09 -0.13 0.42 -0.02 0.09 -0.30 0.07 9 1 -0.04 -0.03 -0.03 -0.05 0.17 0.01 -0.29 0.33 0.06 10 6 0.05 -0.08 0.00 -0.04 -0.15 -0.03 -0.02 -0.05 0.11 11 1 0.32 -0.23 0.03 -0.24 -0.01 0.03 -0.01 -0.04 -0.21 12 6 -0.14 0.02 -0.02 0.10 0.10 -0.01 0.05 0.01 0.11 13 1 -0.15 0.01 -0.09 0.13 0.42 0.02 -0.09 -0.30 -0.07 14 1 -0.04 0.03 -0.03 0.05 0.17 -0.01 0.29 0.33 -0.06 15 6 0.05 0.08 0.00 0.04 -0.15 0.03 0.02 -0.05 -0.11 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 -- 1108.9231 1122.2574 1156.1625 Red. masses -- 1.1195 1.2308 1.1447 Frc consts -- 0.8111 0.9134 0.9015 IR Inten -- 4.2280 1.7854 0.9648 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.02 0.02 0.00 -0.01 0.03 2 1 0.26 0.18 -0.02 0.27 0.24 -0.01 0.17 0.19 0.01 3 1 -0.13 -0.07 0.01 -0.32 -0.22 -0.03 -0.28 -0.16 0.02 4 6 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.00 0.01 0.03 5 1 -0.13 0.07 0.01 0.32 -0.22 0.03 -0.28 0.16 0.02 6 1 0.26 -0.18 -0.02 -0.27 0.24 0.01 0.17 -0.19 0.01 7 6 -0.02 0.01 -0.04 -0.04 -0.03 -0.05 -0.03 0.05 -0.03 8 1 0.03 -0.35 -0.02 -0.02 0.37 0.04 -0.01 0.48 0.07 9 1 -0.08 0.46 0.05 -0.09 -0.17 -0.04 -0.10 -0.05 -0.01 10 6 0.00 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.01 11 1 0.09 -0.06 -0.11 0.14 -0.10 0.01 0.23 -0.14 0.02 12 6 -0.02 -0.01 -0.04 0.04 -0.03 0.05 -0.03 -0.05 -0.03 13 1 0.03 0.35 -0.02 0.02 0.37 -0.04 -0.01 -0.48 0.07 14 1 -0.08 -0.46 0.05 0.09 -0.17 0.04 -0.10 0.05 -0.01 15 6 0.00 0.02 0.05 0.01 0.00 0.01 0.03 0.03 -0.01 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 -- 1168.7695 1184.5068 1193.3135 Red. masses -- 1.2396 1.4376 1.3887 Frc consts -- 0.9977 1.1884 1.1651 IR Inten -- 0.1103 1.4598 0.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 2 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 3 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 4 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 5 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 6 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 7 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 8 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 0.02 -0.27 -0.05 0.07 0.49 0.04 -0.04 -0.46 -0.08 10 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 11 1 0.34 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 12 6 0.01 -0.04 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 13 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 14 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 15 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -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 -- 1226.0360 1268.1745 1269.7366 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9932 58.6858 0.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 0.43 0.20 -0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 3 1 0.18 0.10 -0.02 -0.01 -0.03 -0.08 0.07 0.03 -0.07 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 1 -0.18 0.10 0.02 -0.01 0.03 -0.08 -0.07 0.03 0.07 6 1 -0.43 0.20 0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 7 6 -0.02 0.00 -0.01 -0.06 0.01 -0.02 0.07 0.00 0.02 8 1 0.01 -0.31 -0.03 0.26 -0.04 0.41 -0.25 0.04 -0.41 9 1 0.03 -0.23 -0.06 0.46 0.03 -0.18 -0.45 -0.04 0.18 10 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.23 0.15 -0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 12 6 0.02 0.00 0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.02 13 1 -0.01 -0.31 0.03 0.26 0.04 0.42 0.25 0.04 0.41 14 1 -0.03 -0.23 0.06 0.46 -0.03 -0.18 0.45 -0.04 -0.18 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 1283.5407 1288.9982 1293.2459 Red. masses -- 2.0723 1.1011 1.2394 Frc consts -- 2.0115 1.0779 1.2213 IR Inten -- 0.0463 19.3860 8.7586 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 -0.08 -0.03 2 1 -0.33 -0.25 0.05 0.27 -0.41 0.01 -0.17 0.48 -0.02 3 1 -0.09 -0.10 -0.11 0.04 -0.10 -0.48 0.11 0.15 0.41 4 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 0.08 -0.03 5 1 0.09 -0.10 0.11 -0.04 -0.10 0.48 0.11 -0.15 0.41 6 1 0.33 -0.24 -0.05 -0.27 -0.41 -0.01 -0.17 -0.48 -0.02 7 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 8 1 -0.10 -0.09 -0.12 0.04 0.02 0.07 0.03 -0.10 0.04 9 1 -0.07 0.04 0.04 0.07 0.02 -0.02 0.06 -0.10 -0.04 10 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 11 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 -0.02 0.00 0.00 12 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 13 1 0.10 -0.09 0.12 -0.04 0.02 -0.07 0.03 0.10 0.04 14 1 0.07 0.04 -0.04 -0.07 0.02 0.02 0.06 0.10 -0.04 15 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 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 -- 1308.1591 1323.8302 1344.8427 Red. masses -- 1.8243 1.2996 1.7431 Frc consts -- 1.8393 1.3420 1.8574 IR Inten -- 11.6427 4.0093 25.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 -0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 2 1 -0.37 0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 3 1 -0.28 -0.04 0.35 0.27 0.15 -0.04 -0.24 -0.19 -0.06 4 6 0.08 -0.08 -0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 5 1 -0.28 0.04 0.34 0.27 -0.15 -0.04 0.24 -0.19 0.06 6 1 -0.37 -0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 7 6 -0.02 -0.14 -0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 8 1 -0.01 0.21 0.05 0.01 0.32 0.06 -0.03 -0.39 -0.09 9 1 0.05 0.26 0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 10 6 -0.01 0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 11 1 -0.05 0.06 -0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 12 6 -0.02 0.14 -0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 13 1 -0.01 -0.21 0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 14 1 0.05 -0.26 0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 15 6 -0.01 -0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 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 -- 1354.3463 1801.0984 2663.6960 Red. masses -- 2.0045 9.2583 1.0776 Frc consts -- 2.1662 17.6952 4.5048 IR Inten -- 1.0883 0.6453 1.3007 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 0.37 3 1 0.31 0.18 0.00 -0.03 -0.02 -0.01 0.14 -0.23 0.06 4 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 0.03 5 1 0.31 -0.18 0.00 0.03 -0.02 0.01 -0.14 -0.23 -0.06 6 1 0.18 -0.11 -0.01 0.01 0.00 0.00 -0.02 0.02 -0.36 7 6 0.07 -0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 0.04 8 1 0.05 0.13 0.05 -0.02 0.19 -0.06 0.29 0.03 -0.18 9 1 0.03 0.07 0.01 -0.04 0.11 0.07 -0.16 0.05 -0.38 10 6 -0.09 0.14 -0.01 0.60 -0.07 0.04 0.00 0.00 0.00 11 1 0.45 -0.24 0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 12 6 0.07 0.09 0.00 0.06 0.03 0.00 0.01 -0.01 -0.04 13 1 0.05 -0.13 0.05 0.02 0.19 0.06 -0.29 0.03 0.18 14 1 0.03 -0.07 0.01 0.04 0.11 -0.07 0.15 0.05 0.37 15 6 -0.09 -0.14 -0.01 -0.60 -0.07 -0.04 0.00 0.00 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 -- 2665.6185 2678.0499 2686.6066 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6343 IR Inten -- 26.5193 10.3467 77.7866 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 0.23 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 -0.02 0.01 0.02 0.04 0.02 0.03 0.04 5 1 0.10 0.17 0.04 -0.18 -0.30 -0.08 -0.25 -0.42 -0.11 6 1 0.01 -0.01 0.24 -0.02 0.03 -0.39 -0.02 0.03 -0.39 7 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 -0.01 -0.01 0.02 8 1 0.35 0.03 -0.21 -0.28 -0.03 0.17 0.20 0.02 -0.13 9 1 -0.18 0.06 -0.44 0.12 -0.04 0.29 -0.08 0.02 -0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 12 6 -0.01 0.01 0.05 -0.01 0.01 0.04 -0.01 0.01 0.02 13 1 0.35 -0.03 -0.22 0.28 -0.03 -0.17 0.21 -0.02 -0.13 14 1 -0.18 -0.06 -0.44 -0.12 -0.04 -0.29 -0.08 -0.02 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2738.6604 2740.0990 2743.7541 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6336 IR Inten -- 57.5868 2.5196 25.3852 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 -0.04 0.00 0.00 0.01 0.04 0.00 0.46 3 1 0.05 -0.09 0.03 0.02 -0.03 0.01 -0.27 0.44 -0.15 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 5 1 0.05 0.09 0.03 -0.02 -0.04 -0.01 0.27 0.44 0.15 6 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 -0.46 7 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 8 1 0.42 0.05 -0.30 0.40 0.05 -0.29 0.00 0.00 0.00 9 1 0.15 -0.06 0.45 0.15 -0.06 0.44 0.01 0.00 0.04 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.03 0.00 12 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 13 1 0.41 -0.05 -0.29 -0.42 0.05 0.30 0.00 0.00 0.00 14 1 0.14 0.06 0.43 -0.15 -0.06 -0.45 -0.01 0.00 -0.04 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 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 -- 2745.8172 2747.7477 2759.5835 Red. masses -- 1.0664 1.0550 1.0771 Frc consts -- 4.7373 4.6930 4.8327 IR Inten -- 83.6173 25.3626 48.9085 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 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 3 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 4 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 5 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 6 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 8 1 -0.05 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 9 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 10 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 11 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 0.37 0.58 0.03 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 13 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 14 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 15 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 16 1 -0.35 0.56 -0.02 0.10 -0.17 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 383.07815 397.40417 709.21305 X 1.00000 -0.00009 0.00246 Y 0.00009 1.00000 0.00000 Z -0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71116 4.54132 2.54471 Zero-point vibrational energy 356541.5 (Joules/Mol) 85.21547 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.64 350.40 493.97 675.44 690.75 (Kelvin) 967.13 1099.17 1159.88 1321.51 1336.88 1355.98 1382.25 1431.63 1478.94 1541.92 1595.49 1614.68 1663.46 1681.60 1704.24 1716.91 1763.99 1824.62 1826.87 1846.73 1854.58 1860.69 1882.15 1904.69 1934.93 1948.60 2591.38 3832.46 3835.23 3853.11 3865.42 3940.32 3942.39 3947.65 3950.61 3953.39 3970.42 Zero-point correction= 0.135799 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106832 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100647 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.906 74.942 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 9.631 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.777 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 0.725612D-49 -49.139295 -113.147409 Total V=0 0.210863D+14 13.324000 30.679644 Vib (Bot) 0.211063D-61 -61.675587 -142.013288 Vib (Bot) 1 0.171328D+01 0.233829 0.538411 Vib (Bot) 2 0.803831D+00 -0.094835 -0.218366 Vib (Bot) 3 0.539705D+00 -0.267843 -0.616732 Vib (Bot) 4 0.359465D+00 -0.444344 -1.023140 Vib (Bot) 5 0.348330D+00 -0.458009 -1.054604 Vib (V=0) 0.613350D+01 0.787708 1.813765 Vib (V=0) 1 0.228475D+01 0.358839 0.826257 Vib (V=0) 2 0.144665D+01 0.160363 0.369250 Vib (V=0) 3 0.123572D+01 0.091920 0.211653 Vib (V=0) 4 0.111580D+01 0.047588 0.109575 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070495 11.675245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013937 -0.000021790 0.000020234 2 1 -0.000006190 0.000003673 0.000003043 3 1 -0.000008972 0.000000164 0.000002274 4 6 0.000009887 -0.000028197 -0.000017384 5 1 -0.000012143 0.000013252 -0.000003906 6 1 0.000001611 0.000009106 0.000008029 7 6 -0.000021998 0.000025196 -0.000023801 8 1 0.000008554 -0.000001079 -0.000000978 9 1 0.000003464 -0.000000693 0.000003973 10 6 0.000015656 -0.000009739 0.000020042 11 1 -0.000006520 0.000006702 -0.000008557 12 6 0.000015274 -0.000006726 0.000011871 13 1 0.000005094 0.000004959 -0.000008596 14 1 0.000003030 0.000001128 -0.000000454 15 6 -0.000039318 0.000000297 -0.000007422 16 1 0.000018635 0.000003747 0.000001633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039318 RMS 0.000013006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020795 RMS 0.000005683 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 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14154 0.15160 Eigenvalues --- 0.15895 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32128 0.36329 0.36529 0.38198 Eigenvalues --- 0.43745 0.71697 Angle between quadratic step and forces= 69.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011363 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09201 0.00000 0.00000 0.00001 0.00001 2.09202 R2 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 R3 2.89996 0.00001 0.00000 0.00005 0.00005 2.90000 R4 2.90490 -0.00002 0.00000 -0.00010 -0.00010 2.90481 R5 2.08758 0.00002 0.00000 0.00007 0.00007 2.08765 R6 2.09208 -0.00001 0.00000 -0.00006 -0.00006 2.09202 R7 2.90477 0.00001 0.00000 0.00003 0.00003 2.90481 R8 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R9 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09851 R10 2.83614 0.00000 0.00000 0.00003 0.00003 2.83618 R11 2.05704 -0.00001 0.00000 -0.00006 -0.00006 2.05698 R12 2.52650 -0.00001 0.00000 -0.00001 -0.00001 2.52649 R13 2.09354 0.00001 0.00000 0.00004 0.00004 2.09358 R14 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R15 2.83622 -0.00001 0.00000 -0.00004 -0.00004 2.83618 R16 2.05690 0.00002 0.00000 0.00008 0.00008 2.05698 A1 1.85607 0.00000 0.00000 -0.00008 -0.00008 1.85599 A2 1.91299 0.00000 0.00000 0.00002 0.00002 1.91302 A3 1.91174 0.00001 0.00000 0.00009 0.00009 1.91183 A4 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A5 1.92144 0.00000 0.00000 0.00004 0.00004 1.92148 A6 1.93529 -0.00001 0.00000 -0.00008 -0.00008 1.93521 A7 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A8 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A9 1.93521 0.00000 0.00000 0.00000 0.00000 1.93521 A10 1.85602 0.00000 0.00000 -0.00003 -0.00003 1.85599 A11 1.92145 0.00000 0.00000 0.00002 0.00002 1.92148 A12 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A13 1.91454 0.00000 0.00000 0.00006 0.00006 1.91460 A14 1.91677 0.00000 0.00000 0.00007 0.00007 1.91684 A15 1.96373 0.00001 0.00000 0.00000 0.00000 1.96373 A16 1.84902 0.00000 0.00000 -0.00002 -0.00002 1.84901 A17 1.92064 -0.00001 0.00000 -0.00011 -0.00011 1.92053 A18 1.89554 0.00000 0.00000 -0.00001 -0.00001 1.89553 A19 2.00580 0.00000 0.00000 0.00003 0.00003 2.00583 A20 2.15392 0.00000 0.00000 -0.00007 -0.00007 2.15385 A21 2.12336 0.00000 0.00000 0.00004 0.00004 2.12340 A22 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A23 1.91681 0.00000 0.00000 0.00003 0.00003 1.91684 A24 1.96377 -0.00001 0.00000 -0.00003 -0.00003 1.96373 A25 1.84904 0.00000 0.00000 -0.00003 -0.00003 1.84901 A26 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A27 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A28 2.15378 0.00001 0.00000 0.00006 0.00006 2.15385 A29 2.12343 0.00000 0.00000 -0.00003 -0.00003 2.12340 A30 2.00586 0.00000 0.00000 -0.00004 -0.00004 2.00583 D1 -1.05516 0.00000 0.00000 -0.00004 -0.00004 -1.05520 D2 -3.09274 0.00000 0.00000 -0.00001 -0.00001 -3.09275 D3 1.07762 0.00000 0.00000 -0.00003 -0.00003 1.07759 D4 0.98246 0.00000 0.00000 -0.00012 -0.00012 0.98235 D5 -1.05512 0.00000 0.00000 -0.00008 -0.00008 -1.05520 D6 3.11524 0.00000 0.00000 -0.00011 -0.00011 3.11513 D7 3.11525 0.00000 0.00000 -0.00012 -0.00012 3.11513 D8 1.07767 0.00000 0.00000 -0.00009 -0.00009 1.07759 D9 -1.03515 0.00000 0.00000 -0.00011 -0.00011 -1.03526 D10 0.80207 0.00000 0.00000 0.00011 0.00011 0.80218 D11 2.82749 0.00000 0.00000 0.00017 0.00017 2.82766 D12 -1.34208 0.00000 0.00000 0.00021 0.00021 -1.34187 D13 -1.23295 0.00000 0.00000 0.00013 0.00013 -1.23282 D14 0.79247 0.00000 0.00000 0.00019 0.00019 0.79266 D15 2.90609 0.00000 0.00000 0.00023 0.00023 2.90631 D16 2.91558 0.00000 0.00000 0.00015 0.00015 2.91573 D17 -1.34218 0.00000 0.00000 0.00021 0.00021 -1.34198 D18 0.77143 0.00000 0.00000 0.00024 0.00024 0.77168 D19 2.91582 0.00000 0.00000 -0.00009 -0.00009 2.91573 D20 -1.34187 0.00000 0.00000 -0.00011 -0.00011 -1.34198 D21 0.77176 0.00000 0.00000 -0.00008 -0.00008 0.77168 D22 -1.23271 0.00000 0.00000 -0.00011 -0.00011 -1.23282 D23 0.79279 0.00000 0.00000 -0.00014 -0.00014 0.79266 D24 2.90642 0.00000 0.00000 -0.00011 -0.00011 2.90631 D25 0.80232 0.00000 0.00000 -0.00013 -0.00013 0.80218 D26 2.82781 0.00000 0.00000 -0.00016 -0.00016 2.82766 D27 -1.34174 0.00000 0.00000 -0.00013 -0.00013 -1.34187 D28 2.87981 0.00000 0.00000 -0.00011 -0.00011 2.87970 D29 -0.27771 0.00000 0.00000 -0.00022 -0.00022 -0.27793 D30 0.73909 0.00000 0.00000 -0.00011 -0.00011 0.73898 D31 -2.41843 -0.00001 0.00000 -0.00022 -0.00022 -2.41865 D32 -1.27766 0.00000 0.00000 -0.00002 -0.00002 -1.27768 D33 1.84801 0.00000 0.00000 -0.00013 -0.00013 1.84788 D34 0.02570 0.00000 0.00000 0.00001 0.00001 0.02570 D35 -3.13291 0.00000 0.00000 -0.00006 -0.00006 -3.13297 D36 -3.13286 0.00000 0.00000 -0.00011 -0.00011 -3.13297 D37 -0.00828 0.00000 0.00000 -0.00018 -0.00018 -0.00846 D38 -0.27807 0.00000 0.00000 0.00014 0.00014 -0.27793 D39 2.87949 0.00000 0.00000 0.00020 0.00020 2.87970 D40 -2.41880 0.00000 0.00000 0.00016 0.00016 -2.41865 D41 0.73876 0.00000 0.00000 0.00022 0.00022 0.73898 D42 1.84770 0.00000 0.00000 0.00017 0.00017 1.84788 D43 -1.27792 0.00000 0.00000 0.00024 0.00024 -1.27768 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-9.340249D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.107 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1047 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1047 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1071 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1079 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5008 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0885 -DE/DX = 0.0 ! ! R12 R(10,15) 1.337 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1079 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1105 -DE/DX = 0.0 ! ! R15 R(12,15) 1.5009 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.3452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6065 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5347 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2737 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.0904 -DE/DX = 0.0 ! ! A6 A(4,1,7) 110.884 -DE/DX = 0.0 ! ! A7 A(1,4,5) 110.2761 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6058 -DE/DX = 0.0 ! ! A9 A(1,4,12) 110.8793 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.3422 -DE/DX = 0.0 ! ! A11 A(5,4,12) 110.0913 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.54 -DE/DX = 0.0 ! ! A13 A(1,7,8) 109.695 -DE/DX = 0.0 ! ! A14 A(1,7,9) 109.8229 -DE/DX = 0.0 ! ! A15 A(1,7,10) 112.5136 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.9412 -DE/DX = 0.0 ! ! A17 A(8,7,10) 110.0446 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.6064 -DE/DX = 0.0 ! ! A19 A(7,10,11) 114.9239 -DE/DX = 0.0 ! ! A20 A(7,10,15) 123.4103 -DE/DX = 0.0 ! ! A21 A(11,10,15) 121.6593 -DE/DX = 0.0 ! ! A22 A(4,12,13) 109.6987 -DE/DX = 0.0 ! ! A23 A(4,12,14) 109.8251 -DE/DX = 0.0 ! ! A24 A(4,12,15) 112.5154 -DE/DX = 0.0 ! ! A25 A(13,12,14) 105.9422 -DE/DX = 0.0 ! ! A26 A(13,12,15) 110.0375 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.6046 -DE/DX = 0.0 ! ! A28 A(10,15,12) 123.4026 -DE/DX = 0.0 ! ! A29 A(10,15,16) 121.6635 -DE/DX = 0.0 ! ! A30 A(12,15,16) 114.9274 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.4565 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.2011 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 61.743 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 56.2909 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -60.4538 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 178.4903 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 178.4907 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 61.746 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -59.3098 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 45.9554 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 162.0033 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) -76.8953 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -70.6429 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 45.4051 -DE/DX = 0.0 ! ! D15 D(3,1,7,10) 166.5065 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 167.0505 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) -76.9015 -DE/DX = 0.0 ! ! D18 D(4,1,7,10) 44.1999 -DE/DX = 0.0 ! ! D19 D(1,4,12,13) 167.064 -DE/DX = 0.0 ! ! D20 D(1,4,12,14) -76.8835 -DE/DX = 0.0 ! ! D21 D(1,4,12,15) 44.2186 -DE/DX = 0.0 ! ! D22 D(5,4,12,13) -70.6289 -DE/DX = 0.0 ! ! D23 D(5,4,12,14) 45.4237 -DE/DX = 0.0 ! ! D24 D(5,4,12,15) 166.5257 -DE/DX = 0.0 ! ! D25 D(6,4,12,13) 45.9693 -DE/DX = 0.0 ! ! D26 D(6,4,12,14) 162.0218 -DE/DX = 0.0 ! ! D27 D(6,4,12,15) -76.8761 -DE/DX = 0.0 ! ! D28 D(1,7,10,11) 165.0007 -DE/DX = 0.0 ! ! D29 D(1,7,10,15) -15.9116 -DE/DX = 0.0 ! ! D30 D(8,7,10,11) 42.3465 -DE/DX = 0.0 ! ! D31 D(8,7,10,15) -138.5658 -DE/DX = 0.0 ! ! D32 D(9,7,10,11) -73.2046 -DE/DX = 0.0 ! ! D33 D(9,7,10,15) 105.8832 -DE/DX = 0.0 ! ! D34 D(7,10,15,12) 1.4723 -DE/DX = 0.0 ! ! D35 D(7,10,15,16) -179.5026 -DE/DX = 0.0 ! ! D36 D(11,10,15,12) -179.4997 -DE/DX = 0.0 ! ! D37 D(11,10,15,16) -0.4745 -DE/DX = 0.0 ! ! D38 D(4,12,15,10) -15.932 -DE/DX = 0.0 ! ! D39 D(4,12,15,16) 164.9829 -DE/DX = 0.0 ! ! D40 D(13,12,15,10) -138.5871 -DE/DX = 0.0 ! ! D41 D(13,12,15,16) 42.3279 -DE/DX = 0.0 ! ! D42 D(14,12,15,10) 105.8656 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 10:35:53 2017.