Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise1\Product\CYCLOHEXENE1.chk Default route: MaxDisk=10GB --------------------------------- # opt freq rpm6 geom=connectivity --------------------------------- 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=1,116=1/1,2,3; 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=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55689 -0.20573 -0.18804 C -0.80123 -1.28581 -0.48932 C 0.57147 -1.17497 -0.37147 C 1.55689 -0.20578 0.18803 C 0.77161 1.13536 -0.11515 C -0.77158 1.13537 0.11516 H -1.7414 -0.31485 -1.26913 H -2.53589 -0.20417 0.31259 H 1.74142 -0.31491 1.26911 H 2.53588 -0.20425 -0.31262 H 1.21606 1.93444 0.50204 H 0.96544 1.4011 -1.17015 H -0.96539 1.40109 1.17018 H -1.216 1.93449 -0.502 H -1.2534 -2.20099 -0.81009 H 1.0649 -2.02114 -0.80208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 estimate D2E/DX2 ! ! R2 R(1,6) 1.5834 estimate D2E/DX2 ! ! R3 R(1,7) 1.1021 estimate D2E/DX2 ! ! R4 R(1,8) 1.0996 estimate D2E/DX2 ! ! R5 R(2,3) 1.3822 estimate D2E/DX2 ! ! R6 R(2,15) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4911 estimate D2E/DX2 ! ! R8 R(3,16) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5834 estimate D2E/DX2 ! ! R10 R(4,9) 1.1021 estimate D2E/DX2 ! ! R11 R(4,10) 1.0996 estimate D2E/DX2 ! ! R12 R(5,6) 1.5603 estimate D2E/DX2 ! ! R13 R(5,11) 1.1032 estimate D2E/DX2 ! ! R14 R(5,12) 1.1051 estimate D2E/DX2 ! ! R15 R(6,13) 1.1051 estimate D2E/DX2 ! ! R16 R(6,14) 1.1032 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.234 estimate D2E/DX2 ! ! A2 A(2,1,7) 78.2245 estimate D2E/DX2 ! ! A3 A(2,1,8) 126.8803 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.7755 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.6827 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.3182 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1614 estimate D2E/DX2 ! ! A8 A(1,2,15) 120.9193 estimate D2E/DX2 ! ! A9 A(3,2,15) 120.9193 estimate D2E/DX2 ! ! A10 A(2,3,4) 137.7682 estimate D2E/DX2 ! ! A11 A(2,3,16) 111.1159 estimate D2E/DX2 ! ! A12 A(4,3,16) 111.1159 estimate D2E/DX2 ! ! A13 A(3,4,5) 98.6811 estimate D2E/DX2 ! ! A14 A(3,4,9) 114.4779 estimate D2E/DX2 ! ! A15 A(3,4,10) 114.7367 estimate D2E/DX2 ! ! A16 A(5,4,9) 110.7756 estimate D2E/DX2 ! ! A17 A(5,4,10) 110.6827 estimate D2E/DX2 ! ! A18 A(9,4,10) 107.3185 estimate D2E/DX2 ! ! A19 A(4,5,6) 117.5325 estimate D2E/DX2 ! ! A20 A(4,5,11) 107.8542 estimate D2E/DX2 ! ! A21 A(4,5,12) 107.4262 estimate D2E/DX2 ! ! A22 A(6,5,11) 108.4137 estimate D2E/DX2 ! ! A23 A(6,5,12) 108.3238 estimate D2E/DX2 ! ! A24 A(11,5,12) 106.8139 estimate D2E/DX2 ! ! A25 A(1,6,5) 117.5326 estimate D2E/DX2 ! ! A26 A(1,6,13) 107.4261 estimate D2E/DX2 ! ! A27 A(1,6,14) 107.8547 estimate D2E/DX2 ! ! A28 A(5,6,13) 108.3232 estimate D2E/DX2 ! ! A29 A(5,6,14) 108.4141 estimate D2E/DX2 ! ! A30 A(13,6,14) 106.8136 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 6.696 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -173.304 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 114.2263 estimate D2E/DX2 ! ! D4 D(7,1,2,15) -65.7737 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -142.8449 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 37.1551 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 6.7119 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -115.646 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 129.5433 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -80.056 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 157.586 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 42.7753 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 161.0274 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 38.6694 estimate D2E/DX2 ! ! D15 D(8,1,6,14) -76.1412 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 10.3513 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -169.6487 estimate D2E/DX2 ! ! D18 D(15,2,3,4) -169.6487 estimate D2E/DX2 ! ! D19 D(15,2,3,16) 10.3513 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -33.7133 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 83.9171 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -151.3413 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 146.2867 estimate D2E/DX2 ! ! D24 D(16,3,4,9) -96.0829 estimate D2E/DX2 ! ! D25 D(16,3,4,10) 28.6587 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 40.3552 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 163.1856 estimate D2E/DX2 ! ! D28 D(3,4,5,12) -82.0035 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -80.0571 estimate D2E/DX2 ! ! D30 D(9,4,5,11) 42.7733 estimate D2E/DX2 ! ! D31 D(9,4,5,12) 157.5841 estimate D2E/DX2 ! ! D32 D(10,4,5,6) 161.0257 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -76.1438 estimate D2E/DX2 ! ! D34 D(10,4,5,12) 38.667 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -34.4492 estimate D2E/DX2 ! ! D36 D(4,5,6,13) 87.448 estimate D2E/DX2 ! ! D37 D(4,5,6,14) -156.9951 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -156.9941 estimate D2E/DX2 ! ! D39 D(11,5,6,13) -35.0968 estimate D2E/DX2 ! ! D40 D(11,5,6,14) 80.4601 estimate D2E/DX2 ! ! D41 D(12,5,6,1) 87.4486 estimate D2E/DX2 ! ! D42 D(12,5,6,13) -150.6542 estimate D2E/DX2 ! ! D43 D(12,5,6,14) -35.0973 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 -1.556888 -0.205734 -0.188038 2 6 0 -0.801232 -1.285811 -0.489319 3 6 0 0.571470 -1.174974 -0.371470 4 6 0 1.556889 -0.205784 0.188028 5 6 0 0.771613 1.135355 -0.115145 6 6 0 -0.771577 1.135373 0.115160 7 1 0 -1.741402 -0.314846 -1.269128 8 1 0 -2.535886 -0.204174 0.312585 9 1 0 1.741417 -0.314914 1.269110 10 1 0 2.535875 -0.204254 -0.312618 11 1 0 1.216057 1.934441 0.502043 12 1 0 0.965442 1.401095 -1.170154 13 1 0 -0.965388 1.401089 1.170181 14 1 0 -1.216004 1.934493 -0.501996 15 1 0 -1.253402 -2.200989 -0.810087 16 1 0 1.064903 -2.021143 -0.802077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352166 0.000000 3 C 2.345843 1.382202 0.000000 4 C 3.136404 2.680670 1.491113 0.000000 5 C 2.688076 2.911339 2.333105 1.583422 0.000000 6 C 1.583417 2.495678 2.716300 2.688078 1.560281 7 H 1.102137 1.560383 2.625831 3.607481 3.122500 8 H 1.099574 2.195909 3.326567 4.094670 3.594001 9 H 3.607494 3.240336 2.190886 1.102133 2.227097 10 H 4.094659 3.512445 2.191951 1.099574 2.223998 11 H 3.570124 3.927121 3.293475 2.189825 1.103173 12 H 3.147793 3.286965 2.725664 2.185527 1.105093 13 H 2.185523 3.162328 3.372643 3.147784 2.177120 14 H 2.189827 3.246930 3.588995 3.570134 2.176901 15 H 2.111893 1.070000 2.138983 3.588149 3.964192 16 H 3.247544 2.030022 1.070000 2.125532 3.243667 6 7 8 9 10 6 C 0.000000 7 H 2.227094 0.000000 8 H 2.223994 1.773491 0.000000 9 H 3.122511 4.309603 4.384350 0.000000 10 H 3.594000 4.384318 5.110151 1.773492 0.000000 11 H 2.176896 4.116176 4.322805 2.433925 2.641895 12 H 2.177125 3.206439 4.127312 3.081693 2.403908 13 H 1.105096 3.081697 2.403914 3.206438 4.127307 14 H 1.103173 2.433939 2.641879 4.116186 4.322811 15 H 3.495647 2.001599 2.625343 4.104787 4.311965 16 H 3.765312 3.317368 4.184439 2.767436 2.388392 11 12 13 14 15 11 H 0.000000 12 H 1.772994 0.000000 13 H 2.342984 3.034019 0.000000 14 H 2.631162 2.343001 1.772993 0.000000 15 H 4.992163 4.245930 4.120604 4.147111 0.000000 16 H 4.167760 3.443412 4.441121 4.575985 2.325284 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507471 0.248753 0.106115 2 6 0 -1.086264 -1.027985 -0.038373 3 6 0 0.274780 -1.268690 -0.048570 4 6 0 1.530921 -0.517981 0.237724 5 6 0 1.071469 0.914237 -0.257130 6 6 0 -0.383002 1.363359 0.085331 7 1 0 -1.845078 0.014909 -0.916649 8 1 0 -2.386104 0.593967 0.669936 9 1 0 1.814434 -0.491366 1.302436 10 1 0 2.410306 -0.860261 -0.326713 11 1 0 1.772722 1.657043 0.159372 12 1 0 1.193563 0.939909 -1.355158 13 1 0 -0.373318 1.842310 1.081197 14 1 0 -0.688008 2.138073 -0.638395 15 1 0 -1.787185 -1.829783 -0.141952 16 1 0 0.486065 -2.274966 -0.344656 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1396409 4.1605307 2.4908131 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 146.5211594295 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) = 0.785075900441E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0037 ********************************************************************** 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 -- -1.09615 -0.98483 -0.92982 -0.79797 -0.76723 Alpha occ. eigenvalues -- -0.63266 -0.61345 -0.57755 -0.52362 -0.51223 Alpha occ. eigenvalues -- -0.49572 -0.48348 -0.45758 -0.42150 -0.41255 Alpha occ. eigenvalues -- -0.39191 -0.31668 Alpha virt. eigenvalues -- 0.05192 0.13821 0.15216 0.15945 0.17339 Alpha virt. eigenvalues -- 0.18715 0.19892 0.21110 0.21930 0.22390 Alpha virt. eigenvalues -- 0.23138 0.23339 0.23644 0.24085 0.24176 Alpha virt. eigenvalues -- 0.24530 0.25249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.330824 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139514 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.189705 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.238749 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.249307 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209487 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820573 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839017 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857534 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867598 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880599 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873344 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.873508 0.000000 0.000000 0.000000 14 H 0.000000 0.881717 0.000000 0.000000 15 H 0.000000 0.000000 0.862112 0.000000 16 H 0.000000 0.000000 0.000000 0.886412 Mulliken charges: 1 1 C -0.330824 2 C -0.139514 3 C -0.189705 4 C -0.238749 5 C -0.249307 6 C -0.209487 7 H 0.179427 8 H 0.160983 9 H 0.142466 10 H 0.132402 11 H 0.119401 12 H 0.126656 13 H 0.126492 14 H 0.118283 15 H 0.137888 16 H 0.113588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009585 2 C -0.001625 3 C -0.076116 4 C 0.036119 5 C -0.003250 6 C 0.035287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3544 Y= 0.5728 Z= -0.6880 Tot= 0.9629 N-N= 1.465211594295D+02 E-N=-2.508773227196D+02 KE=-2.117810395758D+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 -0.055917020 0.120859286 0.016394921 2 6 0.147179820 -0.097218250 0.043663936 3 6 -0.011961196 -0.051008239 -0.009976164 4 6 -0.050698135 0.031978225 -0.009264879 5 6 0.005116831 -0.000410516 0.005200256 6 6 0.000393124 -0.016019093 0.006719579 7 1 -0.045309475 0.048294170 -0.047063965 8 1 0.005869597 -0.005157654 0.006576164 9 1 -0.002782536 -0.003059025 -0.001262274 10 1 -0.002020007 -0.002213099 -0.000877821 11 1 -0.001102282 0.001457187 -0.000427999 12 1 0.000022850 -0.000473267 0.000158592 13 1 0.000100032 -0.001273402 -0.000106617 14 1 0.000135564 -0.000384274 0.000201935 15 1 -0.001781300 -0.011801114 -0.005187035 16 1 0.012754134 -0.013570937 -0.004748629 ------------------------------------------------------------------- Cartesian Forces: Max 0.147179820 RMS 0.036849406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168134611 RMS 0.023090164 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 --- 0.00334 0.00735 0.01411 0.01682 0.02528 Eigenvalues --- 0.02631 0.02970 0.03180 0.04651 0.04703 Eigenvalues --- 0.05066 0.05946 0.06219 0.07395 0.07834 Eigenvalues --- 0.09058 0.09059 0.09197 0.10570 0.12400 Eigenvalues --- 0.14067 0.16000 0.16000 0.19675 0.20618 Eigenvalues --- 0.21832 0.24527 0.24718 0.26326 0.32355 Eigenvalues --- 0.33125 0.33125 0.33334 0.33334 0.33447 Eigenvalues --- 0.33447 0.33729 0.33729 0.37230 0.37230 Eigenvalues --- 0.46879 0.52755 RFO step: Lambda=-1.12940431D-01 EMin= 3.34129031D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.05504001 RMS(Int)= 0.00261108 Iteration 2 RMS(Cart)= 0.00240846 RMS(Int)= 0.00059212 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00059203 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55522 0.16813 0.00000 0.16660 0.16666 2.72188 R2 2.99223 -0.02461 0.00000 -0.03802 -0.03835 2.95388 R3 2.08274 0.04897 0.00000 0.06916 0.06916 2.15189 R4 2.07789 -0.00224 0.00000 -0.00314 -0.00314 2.07475 R5 2.61198 -0.04179 0.00000 -0.04182 -0.04147 2.57051 R6 2.02201 0.01240 0.00000 0.01615 0.01615 2.03815 R7 2.81780 -0.00550 0.00000 -0.01070 -0.01046 2.80734 R8 2.02201 0.01852 0.00000 0.02412 0.02412 2.04613 R9 2.99223 -0.00547 0.00000 -0.01700 -0.01683 2.97540 R10 2.08273 -0.00140 0.00000 -0.00198 -0.00198 2.08075 R11 2.07789 -0.00140 0.00000 -0.00197 -0.00197 2.07593 R12 2.94850 -0.01183 0.00000 -0.02479 -0.02523 2.92327 R13 2.08469 0.00037 0.00000 0.00053 0.00053 2.08522 R14 2.08832 -0.00026 0.00000 -0.00037 -0.00037 2.08795 R15 2.08833 -0.00043 0.00000 -0.00061 -0.00061 2.08772 R16 2.08469 -0.00045 0.00000 -0.00063 -0.00063 2.08406 A1 2.02867 -0.01469 0.00000 -0.00636 -0.00761 2.02106 A2 1.36527 0.04973 0.00000 0.16001 0.16133 1.52660 A3 2.21448 -0.00262 0.00000 -0.02490 -0.02559 2.18889 A4 1.93340 -0.02035 0.00000 -0.05458 -0.05652 1.87688 A5 1.93178 0.00638 0.00000 -0.00715 -0.00886 1.92292 A6 1.87306 -0.01046 0.00000 -0.03122 -0.03180 1.84126 A7 2.06231 0.00636 0.00000 0.02426 0.02441 2.08671 A8 2.11044 0.00061 0.00000 -0.00336 -0.00351 2.10693 A9 2.11044 -0.00697 0.00000 -0.02090 -0.02105 2.08939 A10 2.40451 -0.03936 0.00000 -0.08362 -0.08360 2.32091 A11 1.93934 0.02456 0.00000 0.05310 0.05307 1.99241 A12 1.93934 0.01480 0.00000 0.03052 0.03048 1.96982 A13 1.72231 0.04698 0.00000 0.08326 0.08427 1.80659 A14 1.99802 -0.00889 0.00000 -0.02333 -0.02416 1.97385 A15 2.00253 -0.02086 0.00000 -0.03043 -0.03079 1.97175 A16 1.93340 -0.01657 0.00000 -0.02476 -0.02425 1.90915 A17 1.93178 -0.00862 0.00000 -0.00867 -0.00910 1.92267 A18 1.87306 0.00839 0.00000 0.00643 0.00579 1.87885 A19 2.05133 -0.00217 0.00000 -0.01462 -0.01427 2.03706 A20 1.88241 0.00255 0.00000 0.00035 -0.00015 1.88226 A21 1.87494 -0.00025 0.00000 0.01092 0.01108 1.88602 A22 1.89218 -0.00597 0.00000 -0.00619 -0.00592 1.88626 A23 1.89061 0.00638 0.00000 0.01156 0.01104 1.90164 A24 1.86425 -0.00040 0.00000 -0.00097 -0.00090 1.86335 A25 2.05133 0.00419 0.00000 -0.00018 -0.00140 2.04993 A26 1.87494 -0.00197 0.00000 0.00308 0.00365 1.87859 A27 1.88242 -0.00111 0.00000 -0.00474 -0.00459 1.87783 A28 1.89060 -0.00390 0.00000 -0.00685 -0.00644 1.88416 A29 1.89218 0.00168 0.00000 0.00765 0.00797 1.90015 A30 1.86425 0.00089 0.00000 0.00115 0.00100 1.86525 D1 0.11687 -0.01681 0.00000 -0.05763 -0.05767 0.05920 D2 -3.02472 -0.01078 0.00000 -0.03854 -0.03886 -3.06359 D3 1.99362 -0.01619 0.00000 -0.04602 -0.04461 1.94901 D4 -1.14797 -0.01016 0.00000 -0.02692 -0.02581 -1.17377 D5 -2.49311 0.00674 0.00000 0.03148 0.03098 -2.46213 D6 0.64848 0.01277 0.00000 0.05057 0.04978 0.69826 D7 0.11715 0.01646 0.00000 0.06423 0.06410 0.18125 D8 -2.01840 0.02031 0.00000 0.07094 0.07066 -1.94775 D9 2.26096 0.02081 0.00000 0.07041 0.06995 2.33091 D10 -1.39724 -0.02689 0.00000 -0.09483 -0.09377 -1.49101 D11 2.75040 -0.02304 0.00000 -0.08812 -0.08722 2.66318 D12 0.74657 -0.02254 0.00000 -0.08865 -0.08792 0.65865 D13 2.81046 -0.00490 0.00000 -0.01633 -0.01662 2.79384 D14 0.67491 -0.00105 0.00000 -0.00962 -0.01007 0.66484 D15 -1.32892 -0.00055 0.00000 -0.01015 -0.01077 -1.33968 D16 0.18066 -0.00164 0.00000 0.00059 0.00027 0.18093 D17 -2.96093 0.00341 0.00000 0.01239 0.01175 -2.94918 D18 -2.96093 -0.00767 0.00000 -0.01851 -0.01835 -2.97927 D19 0.18066 -0.00262 0.00000 -0.00671 -0.00687 0.17380 D20 -0.58841 0.00793 0.00000 0.02498 0.02389 -0.56452 D21 1.46463 0.01274 0.00000 0.03580 0.03498 1.49961 D22 -2.64140 -0.00149 0.00000 -0.00219 -0.00240 -2.64380 D23 2.55318 0.00288 0.00000 0.01318 0.01252 2.56571 D24 -1.67696 0.00769 0.00000 0.02400 0.02362 -1.65335 D25 0.50019 -0.00654 0.00000 -0.01400 -0.01376 0.48642 D26 0.70433 0.01290 0.00000 0.01922 0.01805 0.72238 D27 2.84813 0.00546 0.00000 0.00071 0.00002 2.84815 D28 -1.43123 0.00614 0.00000 0.00522 0.00448 -1.42675 D29 -1.39726 0.00479 0.00000 0.01166 0.01112 -1.38614 D30 0.74654 -0.00264 0.00000 -0.00685 -0.00691 0.73963 D31 2.75036 -0.00197 0.00000 -0.00234 -0.00245 2.74791 D32 2.81043 0.01049 0.00000 0.02508 0.02470 2.83513 D33 -1.32896 0.00306 0.00000 0.00657 0.00668 -1.32228 D34 0.67487 0.00373 0.00000 0.01108 0.01114 0.68600 D35 -0.60125 -0.00014 0.00000 -0.01888 -0.01921 -0.62046 D36 1.52626 -0.00298 0.00000 -0.02052 -0.02060 1.50566 D37 -2.74008 -0.00310 0.00000 -0.01875 -0.01866 -2.75874 D38 -2.74006 0.00297 0.00000 -0.00357 -0.00407 -2.74414 D39 -0.61256 0.00013 0.00000 -0.00521 -0.00546 -0.61801 D40 1.40429 0.00001 0.00000 -0.00344 -0.00352 1.40077 D41 1.52627 0.00322 0.00000 -0.00527 -0.00568 1.52059 D42 -2.62941 0.00038 0.00000 -0.00691 -0.00706 -2.63648 D43 -0.61256 0.00026 0.00000 -0.00514 -0.00512 -0.61769 Item Value Threshold Converged? Maximum Force 0.168135 0.000450 NO RMS Force 0.023090 0.000300 NO Maximum Displacement 0.301360 0.001800 NO RMS Displacement 0.055659 0.001200 NO Predicted change in Energy=-5.695331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554661 -0.172374 -0.204366 2 6 0 -0.746275 -1.333044 -0.476375 3 6 0 0.607359 -1.247149 -0.373452 4 6 0 1.517740 -0.206275 0.169439 5 6 0 0.755944 1.139472 -0.126748 6 6 0 -0.771720 1.141906 0.116620 7 1 0 -1.813688 -0.155373 -1.313117 8 1 0 -2.518196 -0.177271 0.321928 9 1 0 1.684211 -0.301017 1.253737 10 1 0 2.501551 -0.199911 -0.319283 11 1 0 1.204123 1.927324 0.502560 12 1 0 0.952505 1.420350 -1.177113 13 1 0 -0.946762 1.384516 1.180119 14 1 0 -1.225998 1.953642 -0.475807 15 1 0 -1.201578 -2.263367 -0.777136 16 1 0 1.137333 -2.102205 -0.773932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440359 0.000000 3 C 2.420343 1.360255 0.000000 4 C 3.095243 2.610067 1.485579 0.000000 5 C 2.658168 2.914144 2.403934 1.574514 0.000000 6 C 1.563125 2.545127 2.801716 2.657444 1.546929 7 H 1.138733 1.796223 2.817164 3.646776 3.112411 8 H 1.097911 2.261151 3.375986 4.038920 3.557402 9 H 3.554280 3.156838 2.168530 1.101086 2.200552 10 H 4.057933 3.443405 2.165088 1.098533 2.208656 11 H 3.538272 3.923311 3.346760 2.182102 1.103451 12 H 3.125522 3.310297 2.807231 2.186001 1.104897 13 H 2.170310 3.188934 3.428489 3.102557 2.160360 14 H 2.168327 3.321511 3.690086 3.551011 2.170900 15 H 2.196585 1.078545 2.113744 3.538690 3.979222 16 H 3.360876 2.056241 1.082764 2.151560 3.327578 6 7 8 9 10 6 C 0.000000 7 H 2.193804 0.000000 8 H 2.198308 1.780500 0.000000 9 H 3.067028 4.341112 4.306252 0.000000 10 H 3.564378 4.428428 5.060585 1.775574 0.000000 11 H 2.160969 4.091637 4.279907 2.400054 2.623714 12 H 2.173530 3.186413 4.104300 3.067170 2.400137 13 H 1.104776 3.055985 2.375936 3.125454 4.080377 14 H 1.102838 2.344016 2.616667 4.067447 4.307773 15 H 3.546754 2.259556 2.700596 4.037702 4.263877 16 H 3.868052 3.576228 4.274245 2.766730 2.384642 11 12 13 14 15 11 H 0.000000 12 H 1.772467 0.000000 13 H 2.319490 3.027383 0.000000 14 H 2.619806 2.349917 1.773124 0.000000 15 H 4.998691 4.286004 4.147629 4.227832 0.000000 16 H 4.227410 3.550367 4.507660 4.703627 2.344460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516209 0.187466 0.084777 2 6 0 -0.972595 -1.141459 -0.029570 3 6 0 0.376370 -1.315462 -0.047176 4 6 0 1.518563 -0.405168 0.224314 5 6 0 0.992068 0.998909 -0.255755 6 6 0 -0.472161 1.350713 0.098165 7 1 0 -1.888408 0.072758 -0.985280 8 1 0 -2.399757 0.464860 0.674527 9 1 0 1.783249 -0.350814 1.291730 10 1 0 2.426329 -0.679030 -0.330424 11 1 0 1.645521 1.772827 0.182029 12 1 0 1.120162 1.056362 -1.351696 13 1 0 -0.480541 1.796357 1.109036 14 1 0 -0.830328 2.128080 -0.597298 15 1 0 -1.623186 -1.997064 -0.118625 16 1 0 0.690741 -2.314325 -0.322533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8883283 4.2886647 2.4731781 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 146.0069424766 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999421 -0.002251 0.000734 -0.033954 Ang= -3.90 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) = 0.280527621345E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0013 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 -0.010945779 0.042552769 -0.029855247 2 6 0.060130446 -0.021402040 0.036305459 3 6 -0.008741452 -0.034768659 -0.007216636 4 6 -0.036709437 0.027410060 -0.008298991 5 6 0.006484191 -0.003282109 0.002723891 6 6 -0.000077119 -0.014232923 0.008002357 7 1 -0.020406168 0.024042425 -0.005018076 8 1 0.007178492 -0.009382193 0.005720874 9 1 -0.000888702 -0.003574747 0.000820235 10 1 0.000883978 -0.000845416 -0.000450796 11 1 0.000394421 0.001899789 -0.000603731 12 1 -0.000014913 -0.000887626 -0.000195569 13 1 -0.000598617 -0.000074508 0.001128879 14 1 0.000258076 0.001457381 0.000203531 15 1 -0.004796644 -0.001703866 -0.003132851 16 1 0.007849228 -0.007208336 -0.000133329 ------------------------------------------------------------------- Cartesian Forces: Max 0.060130446 RMS 0.016715550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049617299 RMS 0.009621582 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= -5.05D-02 DEPred=-5.70D-02 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 5.0454D-01 1.1455D+00 Trust test= 8.86D-01 RLast= 3.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00710 0.01419 0.01711 0.02547 Eigenvalues --- 0.02680 0.03014 0.03369 0.04525 0.04705 Eigenvalues --- 0.05061 0.06110 0.06693 0.07962 0.08071 Eigenvalues --- 0.08927 0.09043 0.09820 0.11342 0.12345 Eigenvalues --- 0.13233 0.15926 0.16076 0.18901 0.19931 Eigenvalues --- 0.21922 0.24403 0.24611 0.26343 0.32481 Eigenvalues --- 0.33122 0.33125 0.33329 0.33334 0.33443 Eigenvalues --- 0.33701 0.33729 0.34752 0.37174 0.37277 Eigenvalues --- 0.46292 0.64130 RFO step: Lambda=-3.50791710D-02 EMin= 3.39280915D-03 Quartic linear search produced a step of 1.12957. Iteration 1 RMS(Cart)= 0.09486834 RMS(Int)= 0.01483434 Iteration 2 RMS(Cart)= 0.01555280 RMS(Int)= 0.00567092 Iteration 3 RMS(Cart)= 0.00039684 RMS(Int)= 0.00565866 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00565866 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00565866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72188 0.04962 0.18825 -0.10731 0.08256 2.80444 R2 2.95388 -0.01438 -0.04332 -0.02597 -0.06951 2.88437 R3 2.15189 0.00989 0.07812 -0.06796 0.01016 2.16205 R4 2.07475 -0.00352 -0.00355 -0.01364 -0.01719 2.05756 R5 2.57051 -0.02422 -0.04685 -0.01800 -0.06273 2.50778 R6 2.03815 0.00437 0.01824 -0.00663 0.01161 2.04977 R7 2.80734 0.00070 -0.01181 0.01910 0.00748 2.81482 R8 2.04613 0.00958 0.02725 0.00536 0.03261 2.07874 R9 2.97540 -0.00993 -0.01902 -0.05544 -0.07481 2.90059 R10 2.08075 0.00098 -0.00224 0.00890 0.00666 2.08742 R11 2.07593 0.00099 -0.00222 0.00887 0.00665 2.08257 R12 2.92327 -0.00790 -0.02850 -0.01633 -0.04787 2.87541 R13 2.08522 0.00117 0.00059 0.00554 0.00613 2.09135 R14 2.08795 -0.00004 -0.00042 0.00042 0.00000 2.08796 R15 2.08772 0.00117 -0.00068 0.00754 0.00686 2.09458 R16 2.08406 0.00086 -0.00071 0.00585 0.00513 2.08920 A1 2.02106 -0.00164 -0.00859 0.03563 0.00880 2.02986 A2 1.52660 0.02477 0.18223 0.15462 0.34251 1.86911 A3 2.18889 -0.01098 -0.02891 -0.15080 -0.18283 2.00606 A4 1.87688 -0.00819 -0.06384 0.02664 -0.05461 1.82227 A5 1.92292 0.00459 -0.01001 0.00482 -0.02835 1.89457 A6 1.84126 -0.00486 -0.03592 0.00026 -0.02089 1.82037 A7 2.08671 0.00733 0.02757 0.03284 0.06379 2.15050 A8 2.10693 -0.00710 -0.00397 -0.06871 -0.07467 2.03226 A9 2.08939 -0.00028 -0.02378 0.03552 0.00953 2.09892 A10 2.32091 -0.02624 -0.09443 -0.07971 -0.17315 2.14776 A11 1.99241 0.01693 0.05994 0.05872 0.11818 2.11058 A12 1.96982 0.00928 0.03443 0.02095 0.05473 2.02455 A13 1.80659 0.02756 0.09519 0.07224 0.16796 1.97454 A14 1.97385 -0.00714 -0.02730 -0.04709 -0.07859 1.89526 A15 1.97175 -0.01102 -0.03477 -0.00575 -0.04304 1.92870 A16 1.90915 -0.00796 -0.02739 -0.00142 -0.02328 1.88588 A17 1.92267 -0.00553 -0.01028 0.00001 -0.01349 1.90918 A18 1.87885 0.00414 0.00654 -0.01480 -0.01223 1.86662 A19 2.03706 -0.00666 -0.01612 -0.04159 -0.05853 1.97853 A20 1.88226 0.00248 -0.00017 0.00041 -0.00164 1.88063 A21 1.88602 0.00173 0.01252 0.01855 0.03304 1.91906 A22 1.88626 -0.00082 -0.00668 0.01011 0.00529 1.89155 A23 1.90164 0.00471 0.01247 0.01545 0.02615 1.92779 A24 1.86335 -0.00114 -0.00102 -0.00027 -0.00158 1.86177 A25 2.04993 -0.00031 -0.00158 -0.02275 -0.03012 2.01982 A26 1.87859 0.00012 0.00412 0.01859 0.02563 1.90422 A27 1.87783 0.00042 -0.00518 0.00327 -0.00145 1.87638 A28 1.88416 -0.00118 -0.00727 0.01606 0.01067 1.89483 A29 1.90015 0.00116 0.00900 -0.00848 0.00203 1.90218 A30 1.86525 -0.00022 0.00113 -0.00549 -0.00519 1.86005 D1 0.05920 -0.01014 -0.06514 -0.10947 -0.17236 -0.11316 D2 -3.06359 -0.00689 -0.04390 -0.08822 -0.13235 3.08725 D3 1.94901 -0.00722 -0.05039 0.00075 -0.03312 1.91589 D4 -1.17377 -0.00397 -0.02915 0.02201 0.00689 -1.16688 D5 -2.46213 0.00294 0.03499 0.08775 0.10787 -2.35426 D6 0.69826 0.00619 0.05623 0.10900 0.14789 0.84615 D7 0.18125 0.01095 0.07241 0.14730 0.21971 0.40096 D8 -1.94775 0.01264 0.07981 0.12683 0.20639 -1.74136 D9 2.33091 0.01262 0.07902 0.12234 0.20028 2.53119 D10 -1.49101 -0.01318 -0.10592 -0.06044 -0.16301 -1.65402 D11 2.66318 -0.01150 -0.09852 -0.08091 -0.17633 2.48685 D12 0.65865 -0.01151 -0.09931 -0.08539 -0.18244 0.47621 D13 2.79384 -0.00530 -0.01877 -0.07782 -0.09860 2.69523 D14 0.66484 -0.00362 -0.01137 -0.09830 -0.11193 0.55292 D15 -1.33968 -0.00364 -0.01216 -0.10278 -0.11803 -1.45772 D16 0.18093 -0.00236 0.00030 -0.01436 -0.01589 0.16504 D17 -2.94918 0.00037 0.01327 -0.01032 -0.00019 -2.94937 D18 -2.97927 -0.00565 -0.02072 -0.03653 -0.05825 -3.03753 D19 0.17380 -0.00293 -0.00776 -0.03249 -0.04255 0.13124 D20 -0.56452 0.00384 0.02698 0.05846 0.08106 -0.48346 D21 1.49961 0.00763 0.03952 0.07742 0.11044 1.61005 D22 -2.64380 -0.00094 -0.00271 0.01665 0.01292 -2.63088 D23 2.56571 0.00119 0.01414 0.05465 0.06649 2.63219 D24 -1.65335 0.00497 0.02668 0.07362 0.09587 -1.55748 D25 0.48642 -0.00360 -0.01555 0.01285 -0.00165 0.48477 D26 0.72238 0.00552 0.02039 0.00435 0.01910 0.74148 D27 2.84815 0.00181 0.00002 -0.01076 -0.01356 2.83459 D28 -1.42675 0.00263 0.00506 -0.00144 0.00087 -1.42588 D29 -1.38614 0.00251 0.01256 0.02009 0.02874 -1.35740 D30 0.73963 -0.00120 -0.00781 0.00497 -0.00391 0.73571 D31 2.74791 -0.00038 -0.00277 0.01429 0.01052 2.75843 D32 2.83513 0.00556 0.02791 0.03899 0.06453 2.89966 D33 -1.32228 0.00185 0.00754 0.02388 0.03187 -1.29041 D34 0.68600 0.00267 0.01258 0.03320 0.04631 0.73231 D35 -0.62046 -0.00088 -0.02170 -0.07522 -0.09826 -0.71873 D36 1.50566 -0.00190 -0.02327 -0.05347 -0.07712 1.42854 D37 -2.75874 -0.00218 -0.02107 -0.05580 -0.07643 -2.83517 D38 -2.74414 0.00112 -0.00460 -0.05491 -0.06147 -2.80561 D39 -0.61801 0.00010 -0.00617 -0.03316 -0.04032 -0.65833 D40 1.40077 -0.00018 -0.00397 -0.03549 -0.03963 1.36114 D41 1.52059 0.00042 -0.00642 -0.06817 -0.07672 1.44387 D42 -2.63648 -0.00060 -0.00798 -0.04642 -0.05557 -2.69204 D43 -0.61769 -0.00088 -0.00579 -0.04875 -0.05488 -0.67257 Item Value Threshold Converged? Maximum Force 0.049617 0.000450 NO RMS Force 0.009622 0.000300 NO Maximum Displacement 0.517099 0.001800 NO RMS Displacement 0.101547 0.001200 NO Predicted change in Energy=-2.281613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498675 -0.133255 -0.313693 2 6 0 -0.674382 -1.359003 -0.456790 3 6 0 0.648425 -1.361952 -0.350666 4 6 0 1.428236 -0.184259 0.122257 5 6 0 0.733470 1.153902 -0.165180 6 6 0 -0.761158 1.131046 0.119129 7 1 0 -1.910167 0.118264 -1.351187 8 1 0 -2.385849 -0.246517 0.307284 9 1 0 1.567662 -0.269862 1.214686 10 1 0 2.432994 -0.179472 -0.330462 11 1 0 1.199852 1.921877 0.480948 12 1 0 0.923201 1.460584 -1.209569 13 1 0 -0.916188 1.287541 1.205422 14 1 0 -1.238020 1.986404 -0.393919 15 1 0 -1.204180 -2.270071 -0.713348 16 1 0 1.236669 -2.246004 -0.637837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484046 0.000000 3 C 2.474086 1.327061 0.000000 4 C 2.959639 2.477160 1.489538 0.000000 5 C 2.580950 2.895130 2.524115 1.534925 0.000000 6 C 1.526343 2.557256 2.902184 2.554111 1.521600 7 H 1.144107 2.123541 3.120653 3.661624 3.077008 8 H 1.088815 2.179576 3.299077 3.819078 3.451745 9 H 3.428852 3.001137 2.118486 1.104612 2.151049 10 H 3.931977 3.326115 2.140877 1.102051 2.166469 11 H 3.483830 3.893107 3.432082 2.148633 1.106697 12 H 3.034535 3.327014 2.963094 2.175851 1.104898 13 H 2.160015 3.134584 3.448077 2.972501 2.148902 14 H 2.137132 3.393139 3.843440 3.476656 2.152244 15 H 2.193726 1.084690 2.094842 3.460991 3.972225 16 H 3.471439 2.114632 1.100022 2.205728 3.469291 6 7 8 9 10 6 C 0.000000 7 H 2.123153 0.000000 8 H 2.138388 1.763480 0.000000 9 H 2.930221 4.339313 4.056374 0.000000 10 H 3.481695 4.471417 4.861323 1.773260 0.000000 11 H 2.145201 4.035090 4.193965 2.340380 2.568014 12 H 2.170507 3.138448 4.020553 3.047423 2.396265 13 H 1.108403 2.981854 2.306489 2.931740 3.965865 14 H 1.105555 2.204108 2.606747 3.943374 4.262792 15 H 3.529431 2.570875 2.555935 3.924444 4.212629 16 H 3.996096 4.000151 4.244272 2.728834 2.407536 11 12 13 14 15 11 H 0.000000 12 H 1.774027 0.000000 13 H 2.324837 3.040637 0.000000 14 H 2.590903 2.369103 1.774789 0.000000 15 H 4.977764 4.323167 4.052311 4.268578 0.000000 16 H 4.315585 3.763501 4.529718 4.908856 2.442135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477371 -0.149646 -0.004429 2 6 0 -0.603618 -1.349073 -0.022419 3 6 0 0.721749 -1.282857 -0.032793 4 6 0 1.473569 -0.014286 0.177486 5 6 0 0.688533 1.231056 -0.257066 6 6 0 -0.775412 1.196135 0.156350 7 1 0 -1.982876 -0.086475 -1.028857 8 1 0 -2.305058 -0.195145 0.701533 9 1 0 1.703880 0.084385 1.253307 10 1 0 2.437423 -0.043769 -0.356023 11 1 0 1.163754 2.111547 0.215880 12 1 0 0.778044 1.371067 -1.349396 13 1 0 -0.851463 1.520952 1.213360 14 1 0 -1.336055 1.937340 -0.442439 15 1 0 -1.103392 -2.309795 -0.083999 16 1 0 1.331042 -2.178080 -0.226147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6687374 4.5984107 2.5093712 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 146.4400071421 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992387 -0.008994 -0.001154 -0.122826 Ang= -14.15 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) = -0.277459838003E-04 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.007211823 0.011129115 -0.023725740 2 6 -0.008663027 -0.003529319 0.000049328 3 6 0.013951466 -0.008053110 -0.004154705 4 6 0.000701043 0.003425673 -0.001055885 5 6 0.006427482 0.001062186 -0.001329158 6 6 -0.001366894 0.004880352 0.008922993 7 1 0.001757212 -0.007789885 0.008359442 8 1 -0.005064191 -0.007109142 0.005969973 9 1 0.002024696 -0.002386402 0.003810629 10 1 0.003157210 0.000018287 -0.000322149 11 1 0.001441086 0.003190981 -0.001595259 12 1 -0.000377868 -0.000969910 -0.000992856 13 1 -0.000526711 0.000047478 0.000770470 14 1 -0.000367952 0.003722192 0.001507268 15 1 -0.004268792 -0.000883362 -0.001882664 16 1 -0.001612937 0.003244865 0.005668313 ------------------------------------------------------------------- Cartesian Forces: Max 0.023725740 RMS 0.005858715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015017989 RMS 0.003441974 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 2 3 DE= -2.81D-02 DEPred=-2.28D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-01 DXNew= 8.4853D-01 2.5248D+00 Trust test= 1.23D+00 RLast= 8.42D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00658 0.01427 0.01752 0.02553 Eigenvalues --- 0.02780 0.03084 0.03724 0.04032 0.04738 Eigenvalues --- 0.05095 0.05777 0.06278 0.07961 0.08416 Eigenvalues --- 0.08764 0.09340 0.10079 0.11251 0.11720 Eigenvalues --- 0.12476 0.15812 0.16075 0.18203 0.19707 Eigenvalues --- 0.21332 0.24550 0.25371 0.26823 0.32633 Eigenvalues --- 0.33119 0.33126 0.33322 0.33334 0.33439 Eigenvalues --- 0.33716 0.33961 0.35111 0.37239 0.37470 Eigenvalues --- 0.48379 0.60362 RFO step: Lambda=-6.15680818D-03 EMin= 3.73988280D-03 Quartic linear search produced a step of 0.00833. Iteration 1 RMS(Cart)= 0.04405795 RMS(Int)= 0.00156085 Iteration 2 RMS(Cart)= 0.00176206 RMS(Int)= 0.00047603 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00047602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80444 0.00475 0.00069 0.01873 0.01957 2.82401 R2 2.88437 0.01346 -0.00058 0.04593 0.04532 2.92969 R3 2.16205 -0.00992 0.00008 -0.02548 -0.02539 2.13666 R4 2.05756 0.00827 -0.00014 0.02329 0.02314 2.08070 R5 2.50778 0.01502 -0.00052 0.03032 0.03003 2.53781 R6 2.04977 0.00327 0.00010 0.00954 0.00963 2.05940 R7 2.81482 0.00539 0.00006 0.01753 0.01764 2.83246 R8 2.07874 -0.00495 0.00027 -0.01112 -0.01085 2.06789 R9 2.90059 0.00487 -0.00062 0.01241 0.01183 2.91241 R10 2.08742 0.00421 0.00006 0.01230 0.01236 2.09977 R11 2.08257 0.00301 0.00006 0.00875 0.00880 2.09138 R12 2.87541 0.01119 -0.00040 0.03240 0.03161 2.90701 R13 2.09135 0.00189 0.00005 0.00568 0.00573 2.09709 R14 2.08796 0.00060 0.00000 0.00176 0.00176 2.08971 R15 2.09458 0.00084 0.00006 0.00259 0.00264 2.09722 R16 2.08920 0.00234 0.00004 0.00691 0.00696 2.09615 A1 2.02986 -0.00136 0.00007 -0.01523 -0.01666 2.01320 A2 1.86911 -0.00235 0.00285 0.01940 0.02204 1.89115 A3 2.00606 -0.00461 -0.00152 -0.06888 -0.07044 1.93562 A4 1.82227 0.00564 -0.00045 0.05821 0.05743 1.87970 A5 1.89457 0.00379 -0.00024 0.01578 0.01304 1.90761 A6 1.82037 -0.00018 -0.00017 0.00653 0.00590 1.82627 A7 2.15050 0.00045 0.00053 0.01107 0.01137 2.16188 A8 2.03226 -0.00351 -0.00062 -0.02482 -0.02542 2.00683 A9 2.09892 0.00306 0.00008 0.01484 0.01492 2.11385 A10 2.14776 -0.00024 -0.00144 -0.00591 -0.00780 2.13996 A11 2.11058 0.00173 0.00098 0.01457 0.01537 2.12595 A12 2.02455 -0.00147 0.00046 -0.00769 -0.00740 2.01715 A13 1.97454 0.00081 0.00140 0.00465 0.00562 1.98016 A14 1.89526 -0.00086 -0.00065 -0.00905 -0.00980 1.88546 A15 1.92870 -0.00059 -0.00036 -0.00226 -0.00243 1.92627 A16 1.88588 0.00060 -0.00019 0.01132 0.01134 1.89721 A17 1.90918 0.00075 -0.00011 0.00680 0.00674 1.91592 A18 1.86662 -0.00078 -0.00010 -0.01232 -0.01258 1.85404 A19 1.97853 0.00082 -0.00049 -0.01004 -0.01177 1.96676 A20 1.88063 -0.00024 -0.00001 0.01356 0.01375 1.89438 A21 1.91906 0.00014 0.00028 -0.00220 -0.00147 1.91759 A22 1.89155 0.00004 0.00004 0.01212 0.01268 1.90423 A23 1.92779 -0.00040 0.00022 -0.00451 -0.00413 1.92366 A24 1.86177 -0.00044 -0.00001 -0.00813 -0.00830 1.85347 A25 2.01982 -0.00081 -0.00025 -0.01992 -0.02100 1.99882 A26 1.90422 0.00079 0.00021 0.00845 0.00910 1.91332 A27 1.87638 0.00085 -0.00001 0.01557 0.01561 1.89199 A28 1.89483 0.00023 0.00009 0.00869 0.00878 1.90361 A29 1.90218 -0.00018 0.00002 -0.00151 -0.00084 1.90135 A30 1.86005 -0.00092 -0.00004 -0.01104 -0.01127 1.84878 D1 -0.11316 -0.00123 -0.00144 -0.02589 -0.02706 -0.14022 D2 3.08725 -0.00152 -0.00110 -0.04753 -0.04803 3.03922 D3 1.91589 0.00343 -0.00028 0.05218 0.05173 1.96763 D4 -1.16688 0.00314 0.00006 0.03054 0.03076 -1.13612 D5 -2.35426 -0.00093 0.00090 0.03447 0.03384 -2.32042 D6 0.84615 -0.00122 0.00123 0.01283 0.01287 0.85902 D7 0.40096 0.00154 0.00183 0.08100 0.08249 0.48345 D8 -1.74136 0.00119 0.00172 0.07715 0.07890 -1.66246 D9 2.53119 0.00141 0.00167 0.07754 0.07902 2.61022 D10 -1.65402 0.00131 -0.00136 0.02487 0.02341 -1.63061 D11 2.48685 0.00095 -0.00147 0.02102 0.01982 2.50667 D12 0.47621 0.00117 -0.00152 0.02141 0.01994 0.49616 D13 2.69523 -0.00260 -0.00082 -0.01544 -0.01712 2.67811 D14 0.55292 -0.00295 -0.00093 -0.01928 -0.02071 0.53221 D15 -1.45772 -0.00273 -0.00098 -0.01890 -0.02059 -1.47831 D16 0.16504 -0.00055 -0.00013 -0.03784 -0.03819 0.12686 D17 -2.94937 -0.00135 0.00000 -0.08250 -0.08291 -3.03228 D18 -3.03753 -0.00047 -0.00049 -0.01669 -0.01728 -3.05481 D19 0.13124 -0.00126 -0.00035 -0.06135 -0.06200 0.06924 D20 -0.48346 0.00110 0.00068 0.03612 0.03695 -0.44652 D21 1.61005 0.00177 0.00092 0.04711 0.04802 1.65807 D22 -2.63088 -0.00002 0.00011 0.02557 0.02586 -2.60502 D23 2.63219 0.00190 0.00055 0.07906 0.07941 2.71160 D24 -1.55748 0.00258 0.00080 0.09005 0.09048 -1.46700 D25 0.48477 0.00078 -0.00001 0.06851 0.06833 0.55310 D26 0.74148 0.00025 0.00016 0.02796 0.02786 0.76934 D27 2.83459 0.00065 -0.00011 0.04619 0.04580 2.88039 D28 -1.42588 0.00007 0.00001 0.04293 0.04282 -1.38306 D29 -1.35740 0.00042 0.00024 0.02865 0.02880 -1.32860 D30 0.73571 0.00082 -0.00003 0.04689 0.04674 0.78245 D31 2.75843 0.00024 0.00009 0.04362 0.04376 2.80219 D32 2.89966 0.00062 0.00054 0.03341 0.03382 2.93348 D33 -1.29041 0.00102 0.00027 0.05164 0.05176 -1.23865 D34 0.73231 0.00043 0.00039 0.04837 0.04878 0.78109 D35 -0.71873 -0.00139 -0.00082 -0.08121 -0.08219 -0.80092 D36 1.42854 -0.00073 -0.00064 -0.07740 -0.07833 1.35022 D37 -2.83517 -0.00179 -0.00064 -0.08659 -0.08740 -2.92257 D38 -2.80561 -0.00164 -0.00051 -0.10026 -0.10073 -2.90634 D39 -0.65833 -0.00098 -0.00034 -0.09645 -0.09687 -0.75520 D40 1.36114 -0.00204 -0.00033 -0.10564 -0.10594 1.25520 D41 1.44387 -0.00090 -0.00064 -0.09502 -0.09578 1.34809 D42 -2.69204 -0.00024 -0.00046 -0.09120 -0.09191 -2.78396 D43 -0.67257 -0.00131 -0.00046 -0.10040 -0.10099 -0.77356 Item Value Threshold Converged? Maximum Force 0.015018 0.000450 NO RMS Force 0.003442 0.000300 NO Maximum Displacement 0.191783 0.001800 NO RMS Displacement 0.044215 0.001200 NO Predicted change in Energy=-3.613039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511690 -0.118334 -0.362114 2 6 0 -0.677633 -1.352077 -0.486453 3 6 0 0.657137 -1.370994 -0.339660 4 6 0 1.435990 -0.176609 0.122352 5 6 0 0.740311 1.164550 -0.181902 6 6 0 -0.762724 1.140848 0.144858 7 1 0 -1.942560 0.124133 -1.378960 8 1 0 -2.390224 -0.300732 0.276044 9 1 0 1.578474 -0.262904 1.220946 10 1 0 2.449412 -0.182073 -0.322343 11 1 0 1.229811 1.959922 0.417494 12 1 0 0.896641 1.437019 -1.242174 13 1 0 -0.896762 1.237662 1.242275 14 1 0 -1.242148 2.036492 -0.300541 15 1 0 -1.228452 -2.255771 -0.746397 16 1 0 1.246304 -2.271909 -0.536350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494401 0.000000 3 C 2.504691 1.342950 0.000000 4 C 2.987796 2.493947 1.498875 0.000000 5 C 2.598033 2.904604 2.541809 1.541184 0.000000 6 C 1.550326 2.573027 2.925767 2.563307 1.538326 7 H 1.130670 2.139113 3.173952 3.709310 3.116602 8 H 1.101061 2.149348 3.288003 3.831311 3.486691 9 H 3.475068 3.031753 2.124198 1.111152 2.169822 10 H 3.961815 3.342790 2.150833 1.106710 2.180400 11 H 3.527430 3.927441 3.463559 2.166652 1.109731 12 H 2.998948 3.290670 2.959195 2.180968 1.105828 13 H 2.188818 3.121420 3.423771 2.948919 2.171090 14 H 2.172492 3.440297 3.901254 3.499868 2.168986 15 H 2.190100 1.089788 2.122195 3.489541 3.986637 16 H 3.503538 2.133100 1.094281 2.204575 3.491549 6 7 8 9 10 6 C 0.000000 7 H 2.178932 0.000000 8 H 2.178100 1.766338 0.000000 9 H 2.934228 4.393972 4.079809 0.000000 10 H 3.505170 4.527650 4.877932 1.773925 0.000000 11 H 2.171499 4.081826 4.270272 2.389154 2.573505 12 H 2.182903 3.131045 4.015999 3.069462 2.424592 13 H 1.109803 3.033894 2.351742 2.894641 3.957342 14 H 1.109237 2.304491 2.667049 3.944371 4.306985 15 H 3.542352 2.563987 2.493447 3.964945 4.243434 16 H 4.018351 4.076747 4.215431 2.689707 2.420884 11 12 13 14 15 11 H 0.000000 12 H 1.771702 0.000000 13 H 2.392537 3.070590 0.000000 14 H 2.575271 2.412563 1.771356 0.000000 15 H 5.016948 4.289349 4.033474 4.315380 0.000000 16 H 4.338027 3.791649 4.480327 4.980996 2.483707 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500607 -0.073208 -0.031494 2 6 0 -0.675385 -1.319084 -0.037535 3 6 0 0.667420 -1.327398 -0.019624 4 6 0 1.480496 -0.082301 0.168165 5 6 0 0.750708 1.199933 -0.277402 6 6 0 -0.713284 1.243313 0.193018 7 1 0 -2.029685 0.008251 -1.027413 8 1 0 -2.311869 -0.142946 0.709671 9 1 0 1.729593 0.006256 1.247409 10 1 0 2.445909 -0.168491 -0.366023 11 1 0 1.291494 2.075867 0.137077 12 1 0 0.801642 1.298349 -1.377663 13 1 0 -0.740580 1.515144 1.268669 14 1 0 -1.238959 2.061138 -0.341055 15 1 0 -1.243570 -2.247236 -0.095300 16 1 0 1.239936 -2.253860 -0.126140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6132260 4.5185591 2.4777303 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 145.7967566374 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.000669 -0.002621 0.024798 Ang= -2.86 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) = -0.357623425148E-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 0.001851916 0.011147114 -0.008097536 2 6 0.009091158 -0.000040083 -0.000288662 3 6 -0.007340889 0.000105069 -0.001012407 4 6 -0.001958540 0.001863742 -0.000647063 5 6 -0.001102797 -0.003206003 0.001145727 6 6 -0.000640942 -0.004129938 -0.000093234 7 1 0.003988551 -0.003482821 0.006720747 8 1 -0.001243379 -0.001307978 0.002731908 9 1 0.000677230 -0.000760387 0.000295894 10 1 -0.000018982 0.000533954 -0.000116215 11 1 -0.000830522 -0.000003544 -0.001758119 12 1 -0.001022570 -0.001478343 -0.000033422 13 1 0.000255815 -0.001920624 -0.001885904 14 1 0.000571538 -0.000722950 0.001363776 15 1 -0.000031777 0.000846006 -0.000931586 16 1 -0.002245809 0.002556785 0.002606097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011147114 RMS 0.003199182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009921730 RMS 0.001918199 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 4 DE= -3.55D-03 DEPred=-3.61D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.4270D+00 1.2719D+00 Trust test= 9.82D-01 RLast= 4.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00648 0.01311 0.01701 0.02538 Eigenvalues --- 0.02835 0.03113 0.03742 0.04087 0.04740 Eigenvalues --- 0.05115 0.05739 0.06146 0.07889 0.08294 Eigenvalues --- 0.08613 0.09434 0.10028 0.10678 0.11719 Eigenvalues --- 0.12414 0.15726 0.16056 0.18205 0.19437 Eigenvalues --- 0.21069 0.24538 0.25762 0.29053 0.31627 Eigenvalues --- 0.33005 0.33126 0.33239 0.33334 0.33446 Eigenvalues --- 0.33696 0.34073 0.35182 0.37005 0.37360 Eigenvalues --- 0.58792 0.63350 RFO step: Lambda=-2.78353642D-03 EMin= 3.60191023D-03 Quartic linear search produced a step of 0.20394. Iteration 1 RMS(Cart)= 0.05846201 RMS(Int)= 0.00200602 Iteration 2 RMS(Cart)= 0.00231874 RMS(Int)= 0.00061397 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00061397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82401 -0.00138 0.00399 0.00565 0.00982 2.83383 R2 2.92969 -0.00803 0.00924 -0.03161 -0.02247 2.90722 R3 2.13666 -0.00831 -0.00518 -0.02787 -0.03305 2.10361 R4 2.08070 0.00279 0.00472 0.01235 0.01707 2.09778 R5 2.53781 -0.00992 0.00612 -0.01697 -0.01048 2.52733 R6 2.05940 -0.00046 0.00196 0.00037 0.00233 2.06173 R7 2.83246 -0.00244 0.00360 -0.00477 -0.00099 2.83148 R8 2.06789 -0.00378 -0.00221 -0.01221 -0.01442 2.05347 R9 2.91241 -0.00383 0.00241 -0.01623 -0.01375 2.89866 R10 2.09977 0.00044 0.00252 0.00286 0.00538 2.10516 R11 2.09138 0.00003 0.00180 0.00104 0.00284 2.09422 R12 2.90701 -0.00365 0.00645 -0.01443 -0.00862 2.89839 R13 2.09709 -0.00132 0.00117 -0.00368 -0.00251 2.09457 R14 2.08971 -0.00048 0.00036 -0.00137 -0.00101 2.08870 R15 2.09722 -0.00206 0.00054 -0.00665 -0.00611 2.09111 R16 2.09615 -0.00138 0.00142 -0.00375 -0.00233 2.09382 A1 2.01320 0.00035 -0.00340 -0.01319 -0.01853 1.99467 A2 1.89115 -0.00122 0.00449 0.00181 0.00646 1.89760 A3 1.93562 -0.00088 -0.01437 -0.02096 -0.03488 1.90074 A4 1.87970 0.00109 0.01171 0.02327 0.03545 1.91515 A5 1.90761 0.00005 0.00266 -0.00007 0.00138 1.90899 A6 1.82627 0.00068 0.00120 0.01328 0.01401 1.84028 A7 2.16188 0.00023 0.00232 0.00199 0.00320 2.16508 A8 2.00683 -0.00059 -0.00518 -0.00504 -0.00980 1.99703 A9 2.11385 0.00037 0.00304 0.00367 0.00713 2.12098 A10 2.13996 0.00083 -0.00159 0.00168 -0.00096 2.13900 A11 2.12595 -0.00038 0.00313 0.00080 0.00436 2.13031 A12 2.01715 -0.00045 -0.00151 -0.00246 -0.00354 2.01361 A13 1.98016 -0.00144 0.00115 -0.01527 -0.01521 1.96496 A14 1.88546 0.00035 -0.00200 0.00444 0.00249 1.88795 A15 1.92627 0.00048 -0.00050 0.00112 0.00126 1.92753 A16 1.89721 0.00066 0.00231 0.01166 0.01433 1.91155 A17 1.91592 0.00037 0.00137 0.00068 0.00225 1.91818 A18 1.85404 -0.00035 -0.00256 -0.00147 -0.00422 1.84982 A19 1.96676 0.00033 -0.00240 -0.01110 -0.01594 1.95082 A20 1.89438 -0.00007 0.00280 0.01265 0.01600 1.91038 A21 1.91759 0.00029 -0.00030 -0.00137 -0.00096 1.91663 A22 1.90423 -0.00023 0.00259 0.00522 0.00893 1.91317 A23 1.92366 -0.00052 -0.00084 -0.00737 -0.00795 1.91570 A24 1.85347 0.00018 -0.00169 0.00324 0.00119 1.85466 A25 1.99882 -0.00087 -0.00428 -0.02135 -0.02790 1.97092 A26 1.91332 0.00010 0.00186 -0.00155 0.00121 1.91453 A27 1.89199 -0.00005 0.00318 0.00642 0.01006 1.90205 A28 1.90361 0.00060 0.00179 0.00882 0.01078 1.91439 A29 1.90135 0.00023 -0.00017 0.00411 0.00509 1.90644 A30 1.84878 0.00005 -0.00230 0.00558 0.00286 1.85164 D1 -0.14022 0.00010 -0.00552 0.00043 -0.00508 -0.14530 D2 3.03922 -0.00011 -0.00980 -0.01857 -0.02803 3.01119 D3 1.96763 0.00084 0.01055 0.02304 0.03308 2.00071 D4 -1.13612 0.00063 0.00627 0.00405 0.01013 -1.12599 D5 -2.32042 0.00049 0.00690 0.02872 0.03473 -2.28569 D6 0.85902 0.00028 0.00262 0.00973 0.01179 0.87080 D7 0.48345 0.00051 0.01682 0.08017 0.09613 0.57958 D8 -1.66246 0.00027 0.01609 0.08516 0.10096 -1.56150 D9 2.61022 0.00019 0.01612 0.07582 0.09128 2.70150 D10 -1.63061 0.00103 0.00477 0.06917 0.07372 -1.55689 D11 2.50667 0.00079 0.00404 0.07416 0.07855 2.58522 D12 0.49616 0.00071 0.00407 0.06483 0.06887 0.56503 D13 2.67811 -0.00036 -0.00349 0.04164 0.03736 2.71547 D14 0.53221 -0.00060 -0.00422 0.04663 0.04219 0.57439 D15 -1.47831 -0.00068 -0.00420 0.03729 0.03251 -1.44579 D16 0.12686 -0.00073 -0.00779 -0.06543 -0.07337 0.05349 D17 -3.03228 -0.00081 -0.01691 -0.06409 -0.08119 -3.11347 D18 -3.05481 -0.00053 -0.00352 -0.04550 -0.04921 -3.10402 D19 0.06924 -0.00060 -0.01264 -0.04417 -0.05703 0.01221 D20 -0.44652 0.00056 0.00753 0.04339 0.05100 -0.39551 D21 1.65807 0.00072 0.00979 0.05150 0.06111 1.71917 D22 -2.60502 0.00076 0.00527 0.05287 0.05816 -2.54686 D23 2.71160 0.00063 0.01620 0.04211 0.05827 2.76987 D24 -1.46700 0.00079 0.01845 0.05022 0.06837 -1.39862 D25 0.55310 0.00083 0.01393 0.05159 0.06542 0.61852 D26 0.76934 0.00025 0.00568 0.04341 0.04837 0.81771 D27 2.88039 0.00013 0.00934 0.05158 0.06027 2.94066 D28 -1.38306 0.00046 0.00873 0.06181 0.07028 -1.31278 D29 -1.32860 0.00027 0.00587 0.03948 0.04515 -1.28345 D30 0.78245 0.00016 0.00953 0.04764 0.05704 0.83949 D31 2.80219 0.00049 0.00892 0.05788 0.06705 2.86925 D32 2.93348 0.00012 0.00690 0.03430 0.04079 2.97427 D33 -1.23865 0.00001 0.01056 0.04246 0.05268 -1.18597 D34 0.78109 0.00034 0.00995 0.05270 0.06270 0.84378 D35 -0.80092 -0.00113 -0.01676 -0.10629 -0.12316 -0.92408 D36 1.35022 -0.00116 -0.01597 -0.11672 -0.13313 1.21709 D37 -2.92257 -0.00065 -0.01782 -0.10308 -0.12095 -3.04352 D38 -2.90634 -0.00111 -0.02054 -0.11867 -0.13908 -3.04542 D39 -0.75520 -0.00114 -0.01975 -0.12910 -0.14905 -0.90425 D40 1.25520 -0.00063 -0.02161 -0.11545 -0.13687 1.11833 D41 1.34809 -0.00090 -0.01953 -0.12143 -0.14115 1.20694 D42 -2.78396 -0.00093 -0.01874 -0.13186 -0.15112 -2.93508 D43 -0.77356 -0.00042 -0.02060 -0.11822 -0.13894 -0.91250 Item Value Threshold Converged? Maximum Force 0.009922 0.000450 NO RMS Force 0.001918 0.000300 NO Maximum Displacement 0.232870 0.001800 NO RMS Displacement 0.058896 0.001200 NO Predicted change in Energy=-1.729993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503067 -0.089366 -0.398753 2 6 0 -0.668181 -1.329616 -0.515108 3 6 0 0.652563 -1.365420 -0.307731 4 6 0 1.432407 -0.164269 0.132883 5 6 0 0.727571 1.154128 -0.210496 6 6 0 -0.755551 1.124676 0.179260 7 1 0 -1.909692 0.163274 -1.403741 8 1 0 -2.389593 -0.310418 0.231738 9 1 0 1.580407 -0.231254 1.234975 10 1 0 2.447036 -0.176817 -0.312654 11 1 0 1.233262 1.990287 0.312635 12 1 0 0.825769 1.360914 -1.291825 13 1 0 -0.851481 1.131458 1.281642 14 1 0 -1.245093 2.052512 -0.177312 15 1 0 -1.224912 -2.222834 -0.802408 16 1 0 1.230444 -2.278033 -0.426032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499598 0.000000 3 C 2.506659 1.337405 0.000000 4 C 2.984167 2.488051 1.498353 0.000000 5 C 2.560754 2.865292 2.522538 1.533907 0.000000 6 C 1.538434 2.552123 2.901814 2.539820 1.533762 7 H 1.113181 2.135355 3.178568 3.692983 3.059539 8 H 1.110095 2.135370 3.264777 3.826070 3.472344 9 H 3.492423 3.053742 2.127715 1.114001 2.176235 10 H 3.952009 3.327838 2.152425 1.108211 2.176789 11 H 3.509776 3.914384 3.461623 2.171194 1.108401 12 H 2.885198 3.173977 2.903677 2.173473 1.105295 13 H 2.176856 3.052671 3.320038 2.866130 2.172647 14 H 2.168692 3.447568 3.911568 3.489891 2.167856 15 H 2.189063 1.091022 2.122447 3.489098 3.945431 16 H 3.501870 2.124195 1.086649 2.195718 3.475495 6 7 8 9 10 6 C 0.000000 7 H 2.182253 0.000000 8 H 2.175395 1.769034 0.000000 9 H 2.899962 4.393094 4.095565 0.000000 10 H 3.491765 4.504133 4.869003 1.774588 0.000000 11 H 2.173119 4.020210 4.292419 2.430322 2.561362 12 H 2.172664 2.988246 3.931049 3.080455 2.439652 13 H 1.106568 3.044416 2.355226 2.788054 3.890190 14 H 1.108004 2.348412 2.657186 3.897896 4.315094 15 H 3.519915 2.554220 2.466430 3.998392 4.231932 16 H 3.986099 4.095894 4.172390 2.659084 2.430650 11 12 13 14 15 11 H 0.000000 12 H 1.771004 0.000000 13 H 2.454122 3.080349 0.000000 14 H 2.527086 2.451309 1.769693 0.000000 15 H 5.003632 4.157893 3.966610 4.320849 0.000000 16 H 4.331766 3.762353 4.344559 4.994373 2.484649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491020 -0.142085 -0.051930 2 6 0 -0.592617 -1.342762 -0.058365 3 6 0 0.741725 -1.279954 0.006738 4 6 0 1.481424 0.013873 0.161397 5 6 0 0.661187 1.221337 -0.309892 6 6 0 -0.770559 1.185727 0.238981 7 1 0 -2.011482 -0.079935 -1.033983 8 1 0 -2.293895 -0.297652 0.698738 9 1 0 1.742653 0.138269 1.237168 10 1 0 2.445203 -0.023714 -0.384359 11 1 0 1.160778 2.156203 0.014127 12 1 0 0.637331 1.249939 -1.414558 13 1 0 -0.756314 1.371080 1.329822 14 1 0 -1.352822 2.016699 -0.206136 15 1 0 -1.115636 -2.297070 -0.136314 16 1 0 1.363345 -2.170637 -0.026084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6779504 4.5391797 2.5183369 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 146.2303470674 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 -0.000074 -0.003777 -0.028984 Ang= -3.35 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) = -0.547389006701E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000380386 -0.000163684 -0.000362392 2 6 0.000699284 -0.000891465 -0.000818196 3 6 -0.002641797 0.000970669 0.000231393 4 6 0.001725577 -0.000499229 0.001863647 5 6 0.000178477 0.001245020 0.000831110 6 6 -0.001416486 0.000506001 -0.000757741 7 1 0.001410864 -0.000425454 0.000934551 8 1 -0.000033422 0.000728567 -0.000026356 9 1 0.000298771 0.000042600 -0.001103444 10 1 -0.000449143 0.000169625 0.000058666 11 1 -0.000485519 -0.000284565 -0.001006195 12 1 -0.000178832 -0.000581501 -0.000816039 13 1 0.000497594 -0.000906214 -0.000101898 14 1 0.000085419 -0.000065476 0.001063328 15 1 0.000679786 0.000718112 -0.000239765 16 1 0.000009812 -0.000563005 0.000249333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641797 RMS 0.000831182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664520 RMS 0.000442510 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.90D-03 DEPred=-1.73D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 2.1391D+00 1.6389D+00 Trust test= 1.10D+00 RLast= 5.46D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00635 0.01368 0.01681 0.02525 Eigenvalues --- 0.02915 0.03182 0.03946 0.04220 0.04768 Eigenvalues --- 0.05172 0.05749 0.06083 0.07707 0.08138 Eigenvalues --- 0.08354 0.09352 0.09843 0.10801 0.11591 Eigenvalues --- 0.12274 0.15785 0.16070 0.17912 0.19109 Eigenvalues --- 0.20844 0.24583 0.25542 0.29023 0.31484 Eigenvalues --- 0.33040 0.33158 0.33310 0.33365 0.33528 Eigenvalues --- 0.33719 0.34064 0.35281 0.37290 0.37377 Eigenvalues --- 0.58605 0.62199 RFO step: Lambda=-4.25506840D-04 EMin= 3.29541663D-03 Quartic linear search produced a step of 0.39979. Iteration 1 RMS(Cart)= 0.04572424 RMS(Int)= 0.00126584 Iteration 2 RMS(Cart)= 0.00137983 RMS(Int)= 0.00050767 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00050767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83383 -0.00042 0.00393 -0.00072 0.00332 2.83715 R2 2.90722 -0.00067 -0.00898 0.00363 -0.00551 2.90171 R3 2.10361 -0.00146 -0.01321 0.00144 -0.01178 2.09183 R4 2.09778 -0.00013 0.00682 -0.00304 0.00379 2.10156 R5 2.52733 -0.00166 -0.00419 0.00233 -0.00153 2.52580 R6 2.06173 -0.00087 0.00093 -0.00295 -0.00202 2.05972 R7 2.83148 0.00053 -0.00039 0.00576 0.00561 2.83709 R8 2.05347 0.00045 -0.00577 0.00456 -0.00121 2.05226 R9 2.89866 0.00077 -0.00550 0.00925 0.00381 2.90247 R10 2.10516 -0.00105 0.00215 -0.00481 -0.00266 2.10250 R11 2.09422 -0.00044 0.00113 -0.00188 -0.00075 2.09347 R12 2.89839 0.00030 -0.00345 0.00360 -0.00038 2.89801 R13 2.09457 -0.00091 -0.00100 -0.00265 -0.00366 2.09092 R14 2.08870 0.00067 -0.00040 0.00319 0.00279 2.09150 R15 2.09111 -0.00015 -0.00244 0.00115 -0.00129 2.08982 R16 2.09382 -0.00043 -0.00093 -0.00065 -0.00158 2.09225 A1 1.99467 0.00048 -0.00741 -0.00360 -0.01263 1.98204 A2 1.89760 -0.00031 0.00258 -0.00343 -0.00059 1.89702 A3 1.90074 0.00024 -0.01394 0.01388 0.00052 1.90126 A4 1.91515 -0.00034 0.01417 -0.00527 0.00945 1.92460 A5 1.90899 -0.00039 0.00055 -0.00233 -0.00195 1.90704 A6 1.84028 0.00032 0.00560 0.00127 0.00659 1.84688 A7 2.16508 -0.00021 0.00128 -0.00338 -0.00314 2.16194 A8 1.99703 0.00030 -0.00392 0.00441 0.00096 1.99799 A9 2.12098 -0.00008 0.00285 -0.00114 0.00218 2.12316 A10 2.13900 0.00080 -0.00038 0.00618 0.00478 2.14378 A11 2.13031 -0.00061 0.00174 -0.00474 -0.00269 2.12763 A12 2.01361 -0.00019 -0.00141 -0.00074 -0.00185 2.01176 A13 1.96496 -0.00093 -0.00608 -0.00590 -0.01297 1.95198 A14 1.88795 0.00046 0.00099 0.00666 0.00774 1.89569 A15 1.92753 0.00025 0.00050 -0.00090 0.00014 1.92767 A16 1.91155 0.00028 0.00573 0.00185 0.00794 1.91949 A17 1.91818 0.00020 0.00090 -0.00060 0.00046 1.91864 A18 1.84982 -0.00021 -0.00169 -0.00063 -0.00247 1.84735 A19 1.95082 0.00002 -0.00637 -0.00769 -0.01604 1.93478 A20 1.91038 0.00002 0.00640 0.00456 0.01153 1.92191 A21 1.91663 0.00002 -0.00038 -0.00198 -0.00192 1.91471 A22 1.91317 0.00006 0.00357 0.00409 0.00860 1.92177 A23 1.91570 -0.00014 -0.00318 0.00010 -0.00292 1.91278 A24 1.85466 0.00003 0.00048 0.00145 0.00163 1.85629 A25 1.97092 -0.00042 -0.01116 -0.00883 -0.02209 1.94882 A26 1.91453 0.00013 0.00048 -0.00262 -0.00160 1.91293 A27 1.90205 0.00018 0.00402 0.00921 0.01386 1.91592 A28 1.91439 0.00008 0.00431 -0.00604 -0.00163 1.91276 A29 1.90644 0.00010 0.00204 0.00795 0.01102 1.91746 A30 1.85164 -0.00005 0.00114 0.00112 0.00190 1.85354 D1 -0.14530 0.00026 -0.00203 -0.00563 -0.00779 -0.15309 D2 3.01119 0.00024 -0.01121 0.00280 -0.00838 3.00281 D3 2.00071 -0.00008 0.01323 -0.01759 -0.00474 1.99596 D4 -1.12599 -0.00010 0.00405 -0.00916 -0.00533 -1.13132 D5 -2.28569 0.00026 0.01389 -0.01058 0.00302 -2.28267 D6 0.87080 0.00024 0.00471 -0.00215 0.00242 0.87323 D7 0.57958 0.00007 0.03843 0.03630 0.07406 0.65364 D8 -1.56150 0.00016 0.04036 0.05216 0.09228 -1.46922 D9 2.70150 0.00005 0.03649 0.04708 0.08302 2.78452 D10 -1.55689 0.00040 0.02947 0.04736 0.07668 -1.48021 D11 2.58522 0.00048 0.03140 0.06322 0.09490 2.68012 D12 0.56503 0.00037 0.02754 0.05814 0.08563 0.65066 D13 2.71547 0.00042 0.01494 0.05009 0.06454 2.78001 D14 0.57439 0.00051 0.01687 0.06595 0.08276 0.65715 D15 -1.44579 0.00039 0.01300 0.06087 0.07349 -1.37230 D16 0.05349 -0.00038 -0.02933 -0.02639 -0.05580 -0.00231 D17 -3.11347 -0.00017 -0.03246 0.00882 -0.02374 -3.13721 D18 -3.10402 -0.00036 -0.01967 -0.03535 -0.05518 3.12399 D19 0.01221 -0.00015 -0.02280 -0.00015 -0.02312 -0.01092 D20 -0.39551 0.00020 0.02039 0.02567 0.04606 -0.34946 D21 1.71917 0.00028 0.02443 0.02880 0.05302 1.77219 D22 -2.54686 0.00042 0.02325 0.03135 0.05457 -2.49229 D23 2.76987 0.00001 0.02330 -0.00729 0.01598 2.78586 D24 -1.39862 0.00009 0.02733 -0.00417 0.02294 -1.37568 D25 0.61852 0.00023 0.02616 -0.00161 0.02450 0.64302 D26 0.81771 0.00007 0.01934 0.00481 0.02356 0.84127 D27 2.94066 0.00017 0.02409 0.00802 0.03161 2.97227 D28 -1.31278 0.00023 0.02810 0.01127 0.03917 -1.27361 D29 -1.28345 -0.00010 0.01805 -0.00102 0.01685 -1.26660 D30 0.83949 0.00001 0.02280 0.00219 0.02490 0.86440 D31 2.86925 0.00006 0.02681 0.00543 0.03246 2.90171 D32 2.97427 -0.00012 0.01631 -0.00098 0.01497 2.98924 D33 -1.18597 -0.00001 0.02106 0.00223 0.02302 -1.16295 D34 0.84378 0.00004 0.02507 0.00547 0.03058 0.87436 D35 -0.92408 -0.00033 -0.04924 -0.03644 -0.08562 -1.00969 D36 1.21709 -0.00038 -0.05322 -0.05038 -0.10382 1.11326 D37 -3.04352 -0.00034 -0.04835 -0.04792 -0.09616 -3.13968 D38 -3.04542 -0.00041 -0.05560 -0.03991 -0.09537 -3.14078 D39 -0.90425 -0.00046 -0.05959 -0.05386 -0.11357 -1.01783 D40 1.11833 -0.00042 -0.05472 -0.05140 -0.10591 1.01242 D41 1.20694 -0.00039 -0.05643 -0.04408 -0.10062 1.10632 D42 -2.93508 -0.00045 -0.06042 -0.05802 -0.11883 -3.05391 D43 -0.91250 -0.00041 -0.05555 -0.05556 -0.11117 -1.02367 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.196863 0.001800 NO RMS Displacement 0.045972 0.001200 NO Predicted change in Energy=-4.426058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498978 -0.074625 -0.421241 2 6 0 -0.667552 -1.320595 -0.523042 3 6 0 0.644334 -1.363370 -0.270827 4 6 0 1.433478 -0.155001 0.142773 5 6 0 0.716804 1.150973 -0.231219 6 6 0 -0.752649 1.111807 0.205801 7 1 0 -1.863276 0.192301 -1.431871 8 1 0 -2.408004 -0.295526 0.180123 9 1 0 1.597430 -0.197201 1.242412 10 1 0 2.442284 -0.176461 -0.314506 11 1 0 1.229524 2.013464 0.235143 12 1 0 0.774605 1.308287 -1.325228 13 1 0 -0.810047 1.045470 1.308201 14 1 0 -1.253441 2.059027 -0.073136 15 1 0 -1.218596 -2.206736 -0.837851 16 1 0 1.215973 -2.282591 -0.358459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501357 0.000000 3 C 2.505449 1.336595 0.000000 4 C 2.987285 2.493240 1.501322 0.000000 5 C 2.539269 2.847850 2.515698 1.535924 0.000000 6 C 1.535517 2.540676 2.881881 2.527435 1.533562 7 H 1.106948 2.131802 3.171158 3.669975 3.002904 8 H 1.112099 2.138780 3.265029 3.844233 3.467850 9 H 3.517174 3.083665 2.135002 1.112595 2.182811 10 H 3.944022 3.320182 2.154828 1.107815 2.178600 11 H 3.497954 3.910204 3.464312 2.179994 1.106466 12 H 2.810483 3.103923 2.875149 2.174938 1.106772 13 H 2.172604 2.995332 3.226617 2.798707 2.170764 14 H 2.175761 3.459411 3.918345 3.488277 2.175182 15 H 2.190450 1.089954 2.122096 3.493528 3.922752 16 H 3.500002 2.121366 1.086010 2.196629 3.471990 6 7 8 9 10 6 C 0.000000 7 H 2.181961 0.000000 8 H 2.172889 1.770093 0.000000 9 H 2.882870 4.390899 4.145073 0.000000 10 H 3.483957 4.463445 4.876898 1.771497 0.000000 11 H 2.177810 3.957396 4.308837 2.457028 2.562942 12 H 2.171442 2.866220 3.868759 3.088092 2.450957 13 H 1.105884 3.056989 2.371560 2.710075 3.834573 14 H 1.107169 2.388038 2.634592 3.866355 4.325974 15 H 3.509850 2.554183 2.470564 4.036797 4.218762 16 H 3.964316 4.093785 4.167938 2.656530 2.437530 11 12 13 14 15 11 H 0.000000 12 H 1.771718 0.000000 13 H 2.499664 3.084662 0.000000 14 H 2.502445 2.498863 1.769742 0.000000 15 H 4.995468 4.070107 3.917817 4.333905 0.000000 16 H 4.336892 3.744843 4.237747 5.002905 2.482479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489867 -0.132553 -0.066161 2 6 0 -0.593678 -1.337092 -0.067461 3 6 0 0.737755 -1.275051 0.032159 4 6 0 1.485299 0.021180 0.154351 5 6 0 0.647368 1.212244 -0.333809 6 6 0 -0.760197 1.175048 0.273801 7 1 0 -1.978472 -0.052862 -1.056237 8 1 0 -2.311690 -0.295012 0.665262 9 1 0 1.769945 0.167927 1.219860 10 1 0 2.437770 -0.026730 -0.409349 11 1 0 1.149362 2.163119 -0.072838 12 1 0 0.575663 1.190455 -1.438041 13 1 0 -0.693208 1.287870 1.371873 14 1 0 -1.349923 2.038572 -0.090030 15 1 0 -1.115686 -2.288230 -0.171602 16 1 0 1.356155 -2.167762 0.023830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7069171 4.5399933 2.5411748 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 146.4073523467 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000265 -0.002907 0.000194 Ang= -0.34 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) = -0.592660517023E-02 A.U. after 11 cycles NFock= 10 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 -0.001206404 -0.002464036 0.001731393 2 6 -0.000556872 -0.000358947 -0.000061461 3 6 0.000138919 0.001771665 -0.001220804 4 6 0.000308611 -0.000742026 0.001342143 5 6 0.000692810 0.000999299 0.000500838 6 6 -0.000425493 0.001530811 -0.000459391 7 1 0.000100797 0.000759180 -0.001259398 8 1 0.000484479 0.000625846 -0.000881645 9 1 -0.000097105 0.000242478 -0.000969937 10 1 -0.000463255 -0.000097855 -0.000117671 11 1 -0.000207248 -0.000549122 -0.000378300 12 1 0.000199062 -0.000218527 -0.000148806 13 1 0.000148574 -0.000239737 0.000529299 14 1 0.000166246 -0.000549728 0.000457327 15 1 0.000324885 0.000147670 0.000613582 16 1 0.000391995 -0.000856971 0.000322829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464036 RMS 0.000795078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299708 RMS 0.000338411 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.53D-04 DEPred=-4.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.7562D+00 1.2812D+00 Trust test= 1.02D+00 RLast= 4.27D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00313 0.00625 0.01371 0.01793 0.02604 Eigenvalues --- 0.02966 0.03251 0.04002 0.04227 0.04801 Eigenvalues --- 0.05238 0.05783 0.06122 0.07550 0.08012 Eigenvalues --- 0.08146 0.09257 0.09689 0.10687 0.11550 Eigenvalues --- 0.12153 0.15711 0.16069 0.17717 0.18902 Eigenvalues --- 0.20623 0.24773 0.25490 0.28886 0.32491 Eigenvalues --- 0.33038 0.33120 0.33261 0.33340 0.33424 Eigenvalues --- 0.33713 0.34118 0.35271 0.37180 0.37325 Eigenvalues --- 0.58670 0.62507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.53070605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12124 -0.12124 Iteration 1 RMS(Cart)= 0.01267463 RMS(Int)= 0.00011103 Iteration 2 RMS(Cart)= 0.00011180 RMS(Int)= 0.00004843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83715 -0.00005 0.00040 -0.00121 -0.00080 2.83635 R2 2.90171 0.00115 -0.00067 0.00350 0.00280 2.90451 R3 2.09183 0.00130 -0.00143 0.00431 0.00288 2.09471 R4 2.10156 -0.00100 0.00046 -0.00364 -0.00318 2.09838 R5 2.52580 0.00022 -0.00019 0.00008 -0.00007 2.52573 R6 2.05972 -0.00046 -0.00024 -0.00159 -0.00184 2.05788 R7 2.83709 -0.00047 0.00068 -0.00154 -0.00083 2.83626 R8 2.05226 0.00091 -0.00015 0.00268 0.00253 2.05480 R9 2.90247 -0.00004 0.00046 -0.00038 0.00008 2.90256 R10 2.10250 -0.00098 -0.00032 -0.00341 -0.00373 2.09877 R11 2.09347 -0.00037 -0.00009 -0.00135 -0.00144 2.09203 R12 2.89801 0.00065 -0.00005 0.00153 0.00144 2.89945 R13 2.09092 -0.00068 -0.00044 -0.00238 -0.00282 2.08809 R14 2.09150 0.00013 0.00034 0.00032 0.00066 2.09215 R15 2.08982 0.00053 -0.00016 0.00170 0.00154 2.09136 R16 2.09225 -0.00066 -0.00019 -0.00237 -0.00256 2.08969 A1 1.98204 -0.00023 -0.00153 -0.00263 -0.00434 1.97771 A2 1.89702 0.00023 -0.00007 -0.00112 -0.00117 1.89584 A3 1.90126 0.00038 0.00006 0.00758 0.00771 1.90897 A4 1.92460 -0.00030 0.00115 -0.00347 -0.00228 1.92231 A5 1.90704 -0.00008 -0.00024 -0.00048 -0.00067 1.90637 A6 1.84688 0.00002 0.00080 0.00048 0.00125 1.84813 A7 2.16194 -0.00008 -0.00038 -0.00141 -0.00189 2.16005 A8 1.99799 0.00027 0.00012 0.00252 0.00269 2.00068 A9 2.12316 -0.00019 0.00026 -0.00113 -0.00082 2.12234 A10 2.14378 0.00043 0.00058 0.00284 0.00331 2.14710 A11 2.12763 -0.00022 -0.00033 -0.00164 -0.00197 2.12566 A12 2.01176 -0.00021 -0.00022 -0.00112 -0.00134 2.01042 A13 1.95198 0.00003 -0.00157 -0.00077 -0.00243 1.94956 A14 1.89569 0.00017 0.00094 0.00342 0.00437 1.90006 A15 1.92767 -0.00016 0.00002 -0.00275 -0.00270 1.92497 A16 1.91949 -0.00013 0.00096 -0.00070 0.00030 1.91979 A17 1.91864 0.00001 0.00006 -0.00072 -0.00066 1.91798 A18 1.84735 0.00009 -0.00030 0.00170 0.00139 1.84874 A19 1.93478 -0.00011 -0.00194 -0.00254 -0.00466 1.93011 A20 1.92191 -0.00001 0.00140 0.00053 0.00199 1.92391 A21 1.91471 -0.00016 -0.00023 -0.00278 -0.00298 1.91173 A22 1.92177 0.00017 0.00104 0.00258 0.00370 1.92547 A23 1.91278 0.00012 -0.00035 0.00164 0.00128 1.91406 A24 1.85629 -0.00001 0.00020 0.00072 0.00088 1.85717 A25 1.94882 -0.00004 -0.00268 -0.00108 -0.00399 1.94483 A26 1.91293 -0.00002 -0.00019 -0.00235 -0.00252 1.91040 A27 1.91592 0.00003 0.00168 0.00232 0.00408 1.92000 A28 1.91276 -0.00001 -0.00020 -0.00278 -0.00297 1.90979 A29 1.91746 0.00006 0.00134 0.00374 0.00518 1.92264 A30 1.85354 -0.00002 0.00023 0.00020 0.00040 1.85394 D1 -0.15309 -0.00009 -0.00094 -0.01198 -0.01294 -0.16603 D2 3.00281 -0.00014 -0.00102 -0.01050 -0.01152 2.99129 D3 1.99596 -0.00046 -0.00057 -0.01910 -0.01970 1.97626 D4 -1.13132 -0.00051 -0.00065 -0.01762 -0.01829 -1.14961 D5 -2.28267 -0.00011 0.00037 -0.01511 -0.01474 -2.29741 D6 0.87323 -0.00016 0.00029 -0.01363 -0.01332 0.85991 D7 0.65364 -0.00004 0.00898 0.01112 0.02006 0.67370 D8 -1.46922 0.00002 0.01119 0.01696 0.02814 -1.44108 D9 2.78452 0.00003 0.01007 0.01675 0.02677 2.81129 D10 -1.48021 0.00004 0.00930 0.01705 0.02634 -1.45387 D11 2.68012 0.00010 0.01151 0.02290 0.03442 2.71454 D12 0.65066 0.00012 0.01038 0.02268 0.03305 0.68372 D13 2.78001 0.00023 0.00782 0.01873 0.02652 2.80653 D14 0.65715 0.00029 0.01003 0.02457 0.03460 0.69175 D15 -1.37230 0.00031 0.00891 0.02435 0.03323 -1.33907 D16 -0.00231 0.00015 -0.00676 0.00768 0.00092 -0.00138 D17 -3.13721 -0.00017 -0.00288 -0.00836 -0.01124 3.13474 D18 3.12399 0.00021 -0.00669 0.00613 -0.00056 3.12343 D19 -0.01092 -0.00011 -0.00280 -0.00991 -0.01272 -0.02364 D20 -0.34946 -0.00016 0.00558 -0.00216 0.00343 -0.34603 D21 1.77219 -0.00019 0.00643 -0.00121 0.00520 1.77739 D22 -2.49229 -0.00008 0.00662 0.00128 0.00788 -2.48441 D23 2.78586 0.00014 0.00194 0.01290 0.01485 2.80070 D24 -1.37568 0.00011 0.00278 0.01385 0.01661 -1.35907 D25 0.64302 0.00022 0.00297 0.01633 0.01930 0.66232 D26 0.84127 0.00001 0.00286 0.00065 0.00346 0.84473 D27 2.97227 0.00015 0.00383 0.00256 0.00635 2.97862 D28 -1.27361 0.00003 0.00475 0.00209 0.00682 -1.26678 D29 -1.26660 -0.00014 0.00204 -0.00269 -0.00066 -1.26726 D30 0.86440 0.00000 0.00302 -0.00078 0.00223 0.86663 D31 2.90171 -0.00011 0.00394 -0.00124 0.00271 2.90441 D32 2.98924 -0.00017 0.00181 -0.00392 -0.00213 2.98710 D33 -1.16295 -0.00003 0.00279 -0.00202 0.00076 -1.16219 D34 0.87436 -0.00014 0.00371 -0.00248 0.00123 0.87559 D35 -1.00969 0.00008 -0.01038 -0.00619 -0.01657 -1.02626 D36 1.11326 0.00001 -0.01259 -0.01179 -0.02438 1.08888 D37 -3.13968 0.00002 -0.01166 -0.01101 -0.02265 3.12086 D38 -3.14078 0.00004 -0.01156 -0.00691 -0.01845 3.12395 D39 -1.01783 -0.00002 -0.01377 -0.01250 -0.02627 -1.04410 D40 1.01242 -0.00001 -0.01284 -0.01172 -0.02453 0.98788 D41 1.10632 -0.00011 -0.01220 -0.01024 -0.02245 1.08387 D42 -3.05391 -0.00018 -0.01441 -0.01583 -0.03027 -3.08418 D43 -1.02367 -0.00017 -0.01348 -0.01505 -0.02853 -1.05220 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.056274 0.001800 NO RMS Displacement 0.012690 0.001200 NO Predicted change in Energy=-5.814272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499303 -0.073115 -0.427210 2 6 0 -0.669016 -1.319928 -0.521461 3 6 0 0.642467 -1.359995 -0.266901 4 6 0 1.433422 -0.151918 0.142479 5 6 0 0.714663 1.152068 -0.234619 6 6 0 -0.752440 1.108178 0.212410 7 1 0 -1.845063 0.199672 -1.444438 8 1 0 -2.417903 -0.285696 0.159311 9 1 0 1.603025 -0.188538 1.239463 10 1 0 2.438397 -0.175758 -0.321226 11 1 0 1.228943 2.017417 0.221066 12 1 0 0.765969 1.299420 -1.330688 13 1 0 -0.798842 1.020375 1.314644 14 1 0 -1.257348 2.058167 -0.043357 15 1 0 -1.217171 -2.207746 -0.833213 16 1 0 1.212088 -2.283380 -0.339186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500934 0.000000 3 C 2.503785 1.336561 0.000000 4 C 2.988583 2.495057 1.500883 0.000000 5 C 2.537678 2.847386 2.513308 1.535968 0.000000 6 C 1.537001 2.537958 2.875306 2.524030 1.534324 7 H 1.108475 2.131703 3.163378 3.659288 2.987125 8 H 1.110416 2.142824 3.271337 3.853684 3.469195 9 H 3.523572 3.089186 2.136379 1.110621 2.181589 10 H 3.940463 3.317413 2.151913 1.107052 2.177586 11 H 3.497701 3.910431 3.462511 2.180368 1.104972 12 H 2.798496 3.094351 2.866946 2.173038 1.107119 13 H 2.172653 2.977442 3.200754 2.780512 2.169851 14 H 2.179048 3.462116 3.917028 3.487013 2.178629 15 H 2.191138 1.088983 2.120765 3.493429 3.921561 16 H 3.499237 2.121324 1.087351 2.196387 3.472847 6 7 8 9 10 6 C 0.000000 7 H 2.182740 0.000000 8 H 2.172435 1.770801 0.000000 9 H 2.878286 4.386724 4.164617 0.000000 10 H 3.480618 4.444163 4.881255 1.770242 0.000000 11 H 2.180062 3.940510 4.313656 2.458314 2.562592 12 H 2.173313 2.835467 3.856128 3.085508 2.447893 13 H 1.106699 3.062787 2.379490 2.689999 3.819230 14 H 1.105816 2.400509 2.623291 3.856819 4.327374 15 H 3.507799 2.561933 2.474093 4.040630 4.213583 16 H 3.958067 4.090636 4.173257 2.652042 2.438488 11 12 13 14 15 11 H 0.000000 12 H 1.771385 0.000000 13 H 2.510362 3.086143 0.000000 14 H 2.500645 2.515299 1.769578 0.000000 15 H 4.994695 4.059622 3.899879 4.338606 0.000000 16 H 4.337167 3.744135 4.206399 5.003465 2.480138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492437 -0.106986 -0.071303 2 6 0 -0.617379 -1.326434 -0.066382 3 6 0 0.714734 -1.284366 0.034109 4 6 0 1.485938 -0.002195 0.152155 5 6 0 0.665942 1.200899 -0.337099 6 6 0 -0.737878 1.184622 0.281913 7 1 0 -1.963024 -0.013001 -1.070518 8 1 0 -2.327922 -0.250193 0.645968 9 1 0 1.778965 0.144226 1.213369 10 1 0 2.432583 -0.069670 -0.417823 11 1 0 1.184666 2.143966 -0.087076 12 1 0 0.586796 1.170660 -1.440971 13 1 0 -0.656116 1.274745 1.381902 14 1 0 -1.314556 2.064750 -0.058152 15 1 0 -1.152489 -2.269443 -0.167742 16 1 0 1.317575 -2.189281 0.040686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7136910 4.5396295 2.5458702 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 146.4484050178 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000254 -0.000377 0.008494 Ang= -0.97 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) = -0.600664187147E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 -0.000595469 -0.000760966 0.000684569 2 6 -0.000442336 -0.000109480 0.000101166 3 6 0.000401663 0.000324300 -0.000210716 4 6 0.000125445 -0.000453850 0.000270000 5 6 -0.000048787 0.000659535 0.000018450 6 6 -0.000025957 0.000580300 -0.000018555 7 1 0.000126281 0.000576793 -0.000626513 8 1 0.000201516 0.000120284 -0.000631395 9 1 -0.000021717 -0.000003718 -0.000163973 10 1 0.000116625 -0.000043151 -0.000168067 11 1 -0.000118347 -0.000126353 -0.000043915 12 1 0.000028229 0.000088016 -0.000007718 13 1 -0.000022617 -0.000018585 0.000286671 14 1 0.000115238 -0.000384829 0.000050273 15 1 -0.000058854 -0.000149078 0.000550196 16 1 0.000219086 -0.000299218 -0.000090473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760966 RMS 0.000323673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677494 RMS 0.000180707 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.00D-05 DEPred=-5.81D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.7562D+00 3.8276D-01 Trust test= 1.38D+00 RLast= 1.28D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00638 0.01426 0.01582 0.02466 Eigenvalues --- 0.03008 0.03291 0.04087 0.04451 0.04815 Eigenvalues --- 0.05262 0.05782 0.06164 0.07466 0.08033 Eigenvalues --- 0.08127 0.09292 0.09825 0.10525 0.11525 Eigenvalues --- 0.12149 0.15695 0.16052 0.17764 0.18826 Eigenvalues --- 0.20591 0.25227 0.25450 0.29090 0.30915 Eigenvalues --- 0.32788 0.33044 0.33167 0.33356 0.33515 Eigenvalues --- 0.33991 0.34252 0.35272 0.37125 0.37343 Eigenvalues --- 0.58697 0.62519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.06412691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59522 -0.60241 0.00718 Iteration 1 RMS(Cart)= 0.01623970 RMS(Int)= 0.00015440 Iteration 2 RMS(Cart)= 0.00017966 RMS(Int)= 0.00003498 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83635 0.00024 -0.00050 -0.00014 -0.00065 2.83570 R2 2.90451 0.00041 0.00171 -0.00005 0.00163 2.90614 R3 2.09471 0.00068 0.00180 0.00190 0.00370 2.09841 R4 2.09838 -0.00052 -0.00192 -0.00213 -0.00405 2.09433 R5 2.52573 0.00053 -0.00003 0.00086 0.00085 2.52659 R6 2.05788 -0.00001 -0.00108 -0.00018 -0.00126 2.05662 R7 2.83626 -0.00002 -0.00053 0.00078 0.00027 2.83653 R8 2.05480 0.00037 0.00152 0.00129 0.00280 2.05760 R9 2.90256 0.00052 0.00002 0.00380 0.00383 2.90639 R10 2.09877 -0.00017 -0.00220 -0.00071 -0.00291 2.09586 R11 2.09203 0.00018 -0.00085 0.00078 -0.00008 2.09195 R12 2.89945 0.00012 0.00086 -0.00037 0.00049 2.89994 R13 2.08809 -0.00017 -0.00165 -0.00085 -0.00251 2.08559 R14 2.09215 0.00002 0.00037 0.00018 0.00055 2.09270 R15 2.09136 0.00029 0.00093 0.00100 0.00193 2.09328 R16 2.08969 -0.00039 -0.00151 -0.00177 -0.00328 2.08641 A1 1.97771 -0.00005 -0.00249 -0.00215 -0.00480 1.97291 A2 1.89584 0.00023 -0.00070 0.00112 0.00044 1.89628 A3 1.90897 0.00001 0.00458 0.00234 0.00697 1.91593 A4 1.92231 -0.00025 -0.00143 -0.00246 -0.00388 1.91844 A5 1.90637 0.00008 -0.00039 0.00086 0.00055 1.90692 A6 1.84813 0.00000 0.00070 0.00049 0.00115 1.84928 A7 2.16005 0.00002 -0.00110 -0.00059 -0.00179 2.15827 A8 2.00068 0.00006 0.00159 0.00076 0.00240 2.00308 A9 2.12234 -0.00007 -0.00050 -0.00023 -0.00069 2.12165 A10 2.14710 -0.00002 0.00194 0.00122 0.00310 2.15019 A11 2.12566 0.00002 -0.00115 -0.00063 -0.00176 2.12390 A12 2.01042 0.00000 -0.00079 -0.00056 -0.00133 2.00908 A13 1.94956 0.00007 -0.00135 0.00234 0.00094 1.95050 A14 1.90006 -0.00006 0.00254 -0.00122 0.00134 1.90140 A15 1.92497 -0.00002 -0.00161 -0.00060 -0.00219 1.92278 A16 1.91979 -0.00004 0.00012 -0.00081 -0.00068 1.91911 A17 1.91798 0.00001 -0.00039 -0.00001 -0.00039 1.91759 A18 1.84874 0.00004 0.00085 0.00015 0.00099 1.84973 A19 1.93011 0.00002 -0.00266 0.00020 -0.00254 1.92758 A20 1.92391 0.00004 0.00110 0.00081 0.00196 1.92586 A21 1.91173 -0.00001 -0.00176 0.00040 -0.00136 1.91037 A22 1.92547 0.00000 0.00214 -0.00028 0.00189 1.92736 A23 1.91406 -0.00004 0.00078 -0.00071 0.00008 1.91414 A24 1.85717 -0.00001 0.00051 -0.00046 0.00004 1.85722 A25 1.94483 0.00001 -0.00222 -0.00132 -0.00369 1.94114 A26 1.91040 -0.00004 -0.00149 0.00009 -0.00139 1.90901 A27 1.92000 -0.00002 0.00233 -0.00069 0.00170 1.92170 A28 1.90979 0.00009 -0.00176 0.00097 -0.00076 1.90903 A29 1.92264 -0.00005 0.00300 0.00046 0.00351 1.92615 A30 1.85394 0.00001 0.00023 0.00059 0.00080 1.85473 D1 -0.16603 -0.00022 -0.00764 -0.01854 -0.02616 -0.19219 D2 2.99129 -0.00019 -0.00680 -0.01455 -0.02132 2.96996 D3 1.97626 -0.00041 -0.01169 -0.02233 -0.03403 1.94223 D4 -1.14961 -0.00038 -0.01085 -0.01834 -0.02919 -1.17880 D5 -2.29741 -0.00028 -0.00879 -0.01988 -0.02864 -2.32605 D6 0.85991 -0.00026 -0.00795 -0.01589 -0.02380 0.83611 D7 0.67370 0.00015 0.01141 0.01855 0.02996 0.70367 D8 -1.44108 0.00005 0.01609 0.01813 0.03423 -1.40685 D9 2.81129 0.00007 0.01534 0.01776 0.03310 2.84438 D10 -1.45387 0.00007 0.01513 0.02041 0.03555 -1.41832 D11 2.71454 -0.00003 0.01981 0.01998 0.03981 2.75435 D12 0.68372 0.00000 0.01906 0.01962 0.03868 0.72240 D13 2.80653 0.00017 0.01532 0.02072 0.03603 2.84256 D14 0.69175 0.00008 0.02000 0.02029 0.04029 0.73204 D15 -1.33907 0.00010 0.01925 0.01993 0.03916 -1.29991 D16 -0.00138 0.00015 0.00095 0.00221 0.00319 0.00180 D17 3.13474 0.00013 -0.00652 0.00944 0.00294 3.13767 D18 3.12343 0.00012 0.00006 -0.00203 -0.00194 3.12148 D19 -0.02364 0.00011 -0.00741 0.00519 -0.00220 -0.02583 D20 -0.34603 0.00006 0.00171 0.01384 0.01556 -0.33047 D21 1.77739 0.00002 0.00271 0.01351 0.01622 1.79360 D22 -2.48441 0.00001 0.00430 0.01265 0.01695 -2.46746 D23 2.80070 0.00007 0.00872 0.00705 0.01580 2.81650 D24 -1.35907 0.00003 0.00972 0.00672 0.01646 -1.34261 D25 0.66232 0.00002 0.01131 0.00587 0.01719 0.67951 D26 0.84473 -0.00011 0.00189 -0.01292 -0.01104 0.83368 D27 2.97862 -0.00006 0.00355 -0.01258 -0.00904 2.96958 D28 -1.26678 -0.00006 0.00378 -0.01243 -0.00865 -1.27543 D29 -1.26726 -0.00005 -0.00051 -0.01238 -0.01289 -1.28015 D30 0.86663 0.00000 0.00115 -0.01204 -0.01089 0.85574 D31 2.90441 0.00000 0.00138 -0.01189 -0.01050 2.89392 D32 2.98710 -0.00008 -0.00138 -0.01208 -0.01347 2.97364 D33 -1.16219 -0.00003 0.00028 -0.01175 -0.01147 -1.17366 D34 0.87559 -0.00003 0.00051 -0.01159 -0.01107 0.86452 D35 -1.02626 0.00004 -0.00925 -0.00311 -0.01232 -1.03858 D36 1.08888 0.00007 -0.01377 -0.00319 -0.01695 1.07193 D37 3.12086 0.00010 -0.01279 -0.00165 -0.01441 3.10646 D38 3.12395 -0.00003 -0.01030 -0.00408 -0.01436 3.10959 D39 -1.04410 0.00000 -0.01482 -0.00417 -0.01899 -1.06309 D40 0.98788 0.00003 -0.01384 -0.00262 -0.01644 0.97144 D41 1.08387 0.00001 -0.01264 -0.00294 -0.01558 1.06829 D42 -3.08418 0.00004 -0.01716 -0.00303 -0.02021 -3.10439 D43 -1.05220 0.00007 -0.01618 -0.00148 -0.01766 -1.06986 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.061674 0.001800 NO RMS Displacement 0.016253 0.001200 NO Predicted change in Energy=-4.361890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498532 -0.071127 -0.436189 2 6 0 -0.672428 -1.321540 -0.512257 3 6 0 0.639530 -1.359587 -0.257470 4 6 0 1.435504 -0.149738 0.137213 5 6 0 0.711398 1.155194 -0.234605 6 6 0 -0.753476 1.103477 0.219718 7 1 0 -1.815481 0.208078 -1.463148 8 1 0 -2.431857 -0.272007 0.126674 9 1 0 1.620867 -0.181591 1.230229 10 1 0 2.433062 -0.176199 -0.342010 11 1 0 1.224702 2.021146 0.217808 12 1 0 0.756622 1.302570 -1.331232 13 1 0 -0.793021 0.994608 1.321364 14 1 0 -1.262432 2.054581 -0.015558 15 1 0 -1.220081 -2.212134 -0.814500 16 1 0 1.207509 -2.286507 -0.318961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500588 0.000000 3 C 2.502674 1.337012 0.000000 4 C 2.990574 2.497661 1.501027 0.000000 5 C 2.535407 2.850663 2.515912 1.537994 0.000000 6 C 1.537861 2.534376 2.869644 2.523685 1.534581 7 H 1.110431 2.133189 3.152509 3.641166 2.965041 8 H 1.108271 2.146006 3.280825 3.869308 3.470948 9 H 3.538333 3.097571 2.136339 1.109080 2.181711 10 H 3.934125 3.314342 2.150421 1.107012 2.179053 11 H 3.495901 3.912244 3.463766 2.182584 1.103645 12 H 2.788165 3.098203 2.872936 2.174031 1.107410 13 H 2.173138 2.956560 3.176027 2.770932 2.170277 14 H 2.179750 3.463092 3.915677 3.487294 2.180111 15 H 2.191931 1.088316 2.120206 3.494476 3.925020 16 H 3.499187 2.121954 1.088835 2.196784 3.478297 6 7 8 9 10 6 C 0.000000 7 H 2.182116 0.000000 8 H 2.171998 1.771423 0.000000 9 H 2.882713 4.383447 4.201259 0.000000 10 H 3.479531 4.410752 4.888382 1.769640 0.000000 11 H 2.180667 3.918615 4.317092 2.456419 2.569408 12 H 2.173816 2.798397 3.843329 3.083948 2.444539 13 H 1.107718 3.068805 2.391104 2.686746 3.813818 14 H 1.104079 2.410592 2.607834 3.855628 4.328929 15 H 3.504368 2.575397 2.473520 4.046604 4.208768 16 H 3.953179 4.082963 4.183513 2.646040 2.440474 11 12 13 14 15 11 H 0.000000 12 H 1.770586 0.000000 13 H 2.518496 3.087474 0.000000 14 H 2.498282 2.524499 1.769534 0.000000 15 H 4.996327 4.065404 3.876530 4.341078 0.000000 16 H 4.341002 3.756258 4.178337 5.003770 2.478766 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493200 -0.089939 -0.081453 2 6 0 -0.633700 -1.319828 -0.061573 3 6 0 0.699263 -1.290834 0.038277 4 6 0 1.487970 -0.018133 0.144384 5 6 0 0.676459 1.197077 -0.335342 6 6 0 -0.723841 1.188092 0.292368 7 1 0 -1.935901 0.017552 -1.094132 8 1 0 -2.347688 -0.218390 0.612532 9 1 0 1.798074 0.126345 1.199382 10 1 0 2.424525 -0.099667 -0.440161 11 1 0 1.204384 2.133648 -0.086021 12 1 0 0.590402 1.170731 -1.439088 13 1 0 -0.633056 1.253362 1.394428 14 1 0 -1.292559 2.079809 -0.024477 15 1 0 -1.177620 -2.257762 -0.155716 16 1 0 1.291739 -2.204238 0.053286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7150006 4.5380638 2.5473847 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 146.4550208544 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000971 -0.000276 0.005444 Ang= -0.63 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) = -0.606823943920E-02 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.000073473 0.000526679 -0.000282560 2 6 0.000262763 0.000092288 0.000015198 3 6 0.000332839 -0.000267341 -0.000256370 4 6 -0.000555153 0.000318613 -0.000641588 5 6 -0.000106792 -0.000638492 -0.000216253 6 6 0.000275786 -0.000363992 0.000550217 7 1 0.000216048 0.000106272 0.000111621 8 1 -0.000315582 -0.000307816 -0.000248852 9 1 0.000064754 -0.000065394 0.000451441 10 1 0.000175458 0.000071851 -0.000142684 11 1 0.000137927 0.000119539 0.000268492 12 1 0.000020071 0.000137247 0.000161020 13 1 -0.000074483 0.000140791 -0.000114424 14 1 -0.000083948 0.000173744 -0.000211679 15 1 -0.000311409 -0.000331290 0.000581332 16 1 -0.000111750 0.000287301 -0.000024911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641588 RMS 0.000288442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459675 RMS 0.000146667 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -6.16D-05 DEPred=-4.36D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.7562D+00 4.4445D-01 Trust test= 1.41D+00 RLast= 1.48D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00609 0.01240 0.01494 0.02340 Eigenvalues --- 0.03008 0.03238 0.04144 0.04640 0.04824 Eigenvalues --- 0.05277 0.05786 0.06203 0.07447 0.08013 Eigenvalues --- 0.08094 0.09295 0.09746 0.11068 0.11500 Eigenvalues --- 0.12145 0.15851 0.16096 0.17776 0.18847 Eigenvalues --- 0.20622 0.25290 0.25787 0.29183 0.32244 Eigenvalues --- 0.33042 0.33164 0.33353 0.33465 0.33820 Eigenvalues --- 0.34095 0.35259 0.35722 0.37311 0.39760 Eigenvalues --- 0.58780 0.62664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.59272839D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67376 -0.56563 -0.22278 0.11464 Iteration 1 RMS(Cart)= 0.01775420 RMS(Int)= 0.00017003 Iteration 2 RMS(Cart)= 0.00020697 RMS(Int)= 0.00003345 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83570 0.00023 -0.00091 0.00065 -0.00029 2.83541 R2 2.90614 0.00000 0.00203 -0.00037 0.00165 2.90778 R3 2.09841 -0.00014 0.00415 -0.00150 0.00265 2.10106 R4 2.09433 0.00020 -0.00351 0.00082 -0.00269 2.09164 R5 2.52659 0.00003 0.00074 -0.00073 -0.00002 2.52657 R6 2.05662 0.00027 -0.00082 0.00043 -0.00039 2.05623 R7 2.83653 -0.00011 -0.00055 0.00011 -0.00044 2.83609 R8 2.05760 -0.00030 0.00230 -0.00081 0.00150 2.05910 R9 2.90639 -0.00046 0.00215 -0.00222 -0.00006 2.90632 R10 2.09586 0.00046 -0.00206 0.00098 -0.00108 2.09478 R11 2.09195 0.00022 -0.00012 0.00038 0.00026 2.09221 R12 2.89994 -0.00013 0.00053 -0.00011 0.00048 2.90042 R13 2.08559 0.00027 -0.00158 0.00033 -0.00125 2.08434 R14 2.09270 -0.00014 0.00012 -0.00013 -0.00001 2.09269 R15 2.09328 -0.00012 0.00161 -0.00055 0.00106 2.09434 R16 2.08641 0.00023 -0.00231 0.00070 -0.00161 2.08480 A1 1.97291 -0.00007 -0.00226 -0.00229 -0.00462 1.96829 A2 1.89628 0.00005 0.00024 -0.00011 0.00014 1.89643 A3 1.91593 -0.00014 0.00547 -0.00052 0.00495 1.92088 A4 1.91844 0.00003 -0.00394 0.00092 -0.00306 1.91538 A5 1.90692 0.00019 0.00052 0.00175 0.00234 1.90926 A6 1.84928 -0.00006 0.00016 0.00040 0.00055 1.84983 A7 2.15827 0.00000 -0.00105 -0.00080 -0.00192 2.15634 A8 2.00308 -0.00004 0.00180 0.00027 0.00210 2.00518 A9 2.12165 0.00005 -0.00080 0.00057 -0.00020 2.12146 A10 2.15019 -0.00013 0.00190 0.00072 0.00257 2.15276 A11 2.12390 0.00011 -0.00109 -0.00010 -0.00118 2.12271 A12 2.00908 0.00002 -0.00083 -0.00062 -0.00144 2.00764 A13 1.95050 0.00018 0.00186 0.00199 0.00384 1.95434 A14 1.90140 -0.00013 0.00049 -0.00051 0.00000 1.90140 A15 1.92278 0.00003 -0.00178 0.00012 -0.00169 1.92109 A16 1.91911 -0.00004 -0.00134 -0.00028 -0.00165 1.91745 A17 1.91759 -0.00008 -0.00038 -0.00127 -0.00161 1.91598 A18 1.84973 0.00005 0.00110 -0.00016 0.00094 1.85067 A19 1.92758 0.00014 -0.00038 0.00084 0.00056 1.92813 A20 1.92586 -0.00008 0.00021 -0.00130 -0.00110 1.92476 A21 1.91037 -0.00001 -0.00102 0.00029 -0.00076 1.90962 A22 1.92736 -0.00004 0.00069 -0.00010 0.00052 1.92788 A23 1.91414 -0.00005 0.00053 0.00020 0.00076 1.91490 A24 1.85722 0.00003 -0.00006 0.00005 0.00000 1.85722 A25 1.94114 -0.00006 -0.00038 -0.00232 -0.00265 1.93850 A26 1.90901 0.00000 -0.00103 0.00064 -0.00039 1.90862 A27 1.92170 0.00003 0.00000 0.00067 0.00067 1.92236 A28 1.90903 0.00010 -0.00065 0.00087 0.00027 1.90931 A29 1.92615 -0.00005 0.00166 0.00000 0.00159 1.92774 A30 1.85473 -0.00001 0.00036 0.00027 0.00064 1.85538 D1 -0.19219 -0.00027 -0.01813 -0.01572 -0.03380 -0.22599 D2 2.96996 -0.00029 -0.01465 -0.01786 -0.03246 2.93750 D3 1.94223 -0.00024 -0.02452 -0.01615 -0.04066 1.90158 D4 -1.17880 -0.00027 -0.02103 -0.01830 -0.03931 -1.21811 D5 -2.32605 -0.00036 -0.02124 -0.01601 -0.03721 -2.36326 D6 0.83611 -0.00038 -0.01775 -0.01816 -0.03587 0.80024 D7 0.70367 0.00010 0.01387 0.01504 0.02896 0.73263 D8 -1.40685 0.00002 0.01552 0.01501 0.03058 -1.37627 D9 2.84438 0.00001 0.01568 0.01392 0.02965 2.87403 D10 -1.41832 0.00006 0.01801 0.01609 0.03412 -1.38420 D11 2.75435 -0.00002 0.01966 0.01606 0.03573 2.79007 D12 0.72240 -0.00003 0.01982 0.01497 0.03480 0.75719 D13 2.84256 0.00001 0.01975 0.01408 0.03385 2.87641 D14 0.73204 -0.00007 0.02140 0.01405 0.03546 0.76750 D15 -1.29991 -0.00008 0.02155 0.01296 0.03453 -1.26538 D16 0.00180 0.00014 0.00864 0.00240 0.01109 0.01289 D17 3.13767 0.00012 0.00348 0.00006 0.00359 3.14127 D18 3.12148 0.00017 0.00496 0.00468 0.00969 3.13117 D19 -0.02583 0.00015 -0.00020 0.00234 0.00219 -0.02364 D20 -0.33047 0.00007 0.00557 0.01027 0.01587 -0.31460 D21 1.79360 0.00004 0.00541 0.01086 0.01630 1.80990 D22 -2.46746 0.00003 0.00602 0.01044 0.01648 -2.45098 D23 2.81650 0.00008 0.01042 0.01246 0.02292 2.83942 D24 -1.34261 0.00006 0.01025 0.01305 0.02334 -1.31927 D25 0.67951 0.00005 0.01086 0.01263 0.02353 0.70304 D26 0.83368 -0.00007 -0.00977 -0.00892 -0.01864 0.81505 D27 2.96958 -0.00008 -0.00903 -0.00936 -0.01835 2.95122 D28 -1.27543 -0.00010 -0.00958 -0.00989 -0.01944 -1.29488 D29 -1.28015 0.00001 -0.01069 -0.00940 -0.02006 -1.30021 D30 0.85574 -0.00001 -0.00995 -0.00984 -0.01977 0.83597 D31 2.89392 -0.00002 -0.01050 -0.01037 -0.02086 2.87306 D32 2.97364 0.00003 -0.01102 -0.00831 -0.01930 2.95433 D33 -1.17366 0.00001 -0.01028 -0.00875 -0.01902 -1.19267 D34 0.86452 0.00000 -0.01083 -0.00928 -0.02011 0.84441 D35 -1.03858 0.00002 -0.00028 -0.00364 -0.00388 -1.04246 D36 1.07193 0.00004 -0.00215 -0.00375 -0.00588 1.06605 D37 3.10646 0.00006 -0.00113 -0.00291 -0.00402 3.10244 D38 3.10959 0.00005 -0.00074 -0.00250 -0.00321 3.10638 D39 -1.06309 0.00008 -0.00261 -0.00261 -0.00522 -1.06831 D40 0.97144 0.00009 -0.00159 -0.00176 -0.00335 0.96809 D41 1.06829 0.00007 -0.00139 -0.00262 -0.00397 1.06431 D42 -3.10439 0.00009 -0.00327 -0.00273 -0.00598 -3.11037 D43 -1.06986 0.00011 -0.00224 -0.00188 -0.00411 -1.07397 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.067391 0.001800 NO RMS Displacement 0.017763 0.001200 NO Predicted change in Energy=-3.513546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497379 -0.069656 -0.446199 2 6 0 -0.676339 -1.324347 -0.500536 3 6 0 0.636782 -1.359479 -0.251435 4 6 0 1.437298 -0.147812 0.127270 5 6 0 0.708756 1.158372 -0.231101 6 6 0 -0.755397 1.099107 0.225481 7 1 0 -1.783659 0.213241 -1.482630 8 1 0 -2.446241 -0.259855 0.091013 9 1 0 1.642511 -0.178040 1.216199 10 1 0 2.425601 -0.174396 -0.371055 11 1 0 1.221228 2.020370 0.228146 12 1 0 0.752451 1.315614 -1.326412 13 1 0 -0.792942 0.974056 1.326041 14 1 0 -1.266996 2.051186 0.004300 15 1 0 -1.226541 -2.219799 -0.782357 16 1 0 1.202754 -2.289338 -0.299649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500436 0.000000 3 C 2.501244 1.337001 0.000000 4 C 2.991204 2.499166 1.500793 0.000000 5 C 2.534039 2.855692 2.518962 1.537960 0.000000 6 C 1.538732 2.531102 2.865354 2.524354 1.534836 7 H 1.111835 2.134208 3.138125 3.618937 2.944780 8 H 1.106847 2.148401 3.291121 3.885324 3.474065 9 H 3.554466 3.104556 2.135706 1.108509 2.180040 10 H 3.925098 3.310768 2.149094 1.107149 2.177938 11 H 3.494821 3.913932 3.463374 2.181256 1.102985 12 H 2.784867 3.113343 2.885321 2.173436 1.107403 13 H 2.174029 2.938134 3.158786 2.769406 2.171120 14 H 2.180366 3.463806 3.914385 3.487681 2.180855 15 H 2.193051 1.088108 2.119906 3.495223 3.932085 16 H 3.498455 2.121923 1.089626 2.196224 3.483595 6 7 8 9 10 6 C 0.000000 7 H 2.181679 0.000000 8 H 2.173433 1.771775 0.000000 9 H 2.891814 4.378976 4.241537 0.000000 10 H 3.477990 4.370782 4.894452 1.769920 0.000000 11 H 2.180775 3.901515 4.320713 2.446781 2.574209 12 H 2.174592 2.769744 3.837033 3.080273 2.435625 13 H 1.108278 3.073922 2.404418 2.696447 3.815508 14 H 1.103227 2.419905 2.595967 3.860490 4.327745 15 H 3.500407 2.592383 2.468162 4.049008 4.206065 16 H 3.948629 4.071979 4.193636 2.636050 2.444061 11 12 13 14 15 11 H 0.000000 12 H 1.770052 0.000000 13 H 2.521315 3.088756 0.000000 14 H 2.498463 2.527850 1.769727 0.000000 15 H 4.999172 4.087976 3.851501 4.343015 0.000000 16 H 4.341945 3.775273 4.156370 5.003219 2.477765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493641 -0.065691 -0.093874 2 6 0 -0.656537 -1.310289 -0.054607 3 6 0 0.677071 -1.301114 0.040149 4 6 0 1.488757 -0.042272 0.134286 5 6 0 0.694475 1.190631 -0.328733 6 6 0 -0.705130 1.195209 0.301194 7 1 0 -1.904485 0.054402 -1.120013 8 1 0 -2.369276 -0.175899 0.574129 9 1 0 1.819530 0.094992 1.183352 10 1 0 2.412928 -0.140192 -0.467461 11 1 0 1.237314 2.114912 -0.068720 12 1 0 0.607280 1.179029 -1.432636 13 1 0 -0.611942 1.239453 1.404661 14 1 0 -1.260140 2.100072 0.000699 15 1 0 -1.215510 -2.240717 -0.130976 16 1 0 1.254324 -2.224895 0.066471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7150896 4.5384768 2.5473943 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 146.4579611686 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.001199 0.000141 0.007967 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) = -0.612392588232E-02 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.000679795 0.001390404 -0.000805517 2 6 0.000251417 0.000181161 -0.000170709 3 6 0.000389681 -0.000794541 0.000191246 4 6 -0.000486318 0.000419148 -0.001005099 5 6 -0.000437447 -0.000895793 -0.000401973 6 6 0.000253613 -0.001009854 0.000671730 7 1 0.000234680 -0.000237920 0.000635844 8 1 -0.000563785 -0.000442293 0.000045657 9 1 0.000159048 -0.000214474 0.000734914 10 1 0.000277457 0.000051183 -0.000067675 11 1 0.000219497 0.000438211 0.000384801 12 1 -0.000104421 0.000194215 0.000168262 13 1 -0.000085843 0.000198503 -0.000394443 14 1 -0.000176966 0.000444076 -0.000310116 15 1 -0.000370461 -0.000284480 0.000410901 16 1 -0.000239946 0.000562454 -0.000087824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390404 RMS 0.000491390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757225 RMS 0.000218732 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 6 7 8 9 DE= -5.57D-05 DEPred=-3.51D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.7562D+00 4.6831D-01 Trust test= 1.58D+00 RLast= 1.56D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00524 0.01139 0.01499 0.02235 Eigenvalues --- 0.03013 0.03211 0.04138 0.04584 0.04826 Eigenvalues --- 0.05283 0.05788 0.06231 0.07481 0.08051 Eigenvalues --- 0.08112 0.09355 0.09607 0.11128 0.11565 Eigenvalues --- 0.12135 0.15875 0.16145 0.17776 0.18819 Eigenvalues --- 0.20515 0.25439 0.26143 0.29325 0.32428 Eigenvalues --- 0.33045 0.33175 0.33372 0.33484 0.33870 Eigenvalues --- 0.34115 0.35265 0.36535 0.37326 0.46487 Eigenvalues --- 0.58749 0.63297 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.12050499D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.02658 -2.59925 -0.28883 1.00291 -0.14140 Iteration 1 RMS(Cart)= 0.02500993 RMS(Int)= 0.00033183 Iteration 2 RMS(Cart)= 0.00039449 RMS(Int)= 0.00012608 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83541 0.00017 0.00095 -0.00019 0.00078 2.83619 R2 2.90778 -0.00053 -0.00079 -0.00152 -0.00232 2.90546 R3 2.10106 -0.00071 -0.00089 -0.00078 -0.00167 2.09939 R4 2.09164 0.00058 0.00015 0.00065 0.00080 2.09244 R5 2.52657 0.00008 -0.00069 0.00083 0.00018 2.52674 R6 2.05623 0.00032 0.00123 -0.00043 0.00080 2.05702 R7 2.83609 0.00001 0.00045 -0.00088 -0.00040 2.83568 R8 2.05910 -0.00060 -0.00093 -0.00036 -0.00129 2.05781 R9 2.90632 -0.00016 -0.00186 0.00201 0.00016 2.90648 R10 2.09478 0.00076 0.00232 0.00038 0.00270 2.09748 R11 2.09221 0.00028 0.00170 -0.00039 0.00131 2.09352 R12 2.90042 -0.00031 -0.00060 0.00007 -0.00058 2.89984 R13 2.08434 0.00060 0.00083 0.00139 0.00222 2.08656 R14 2.09269 -0.00014 -0.00051 -0.00004 -0.00055 2.09214 R15 2.09434 -0.00041 -0.00047 -0.00105 -0.00152 2.09282 R16 2.08480 0.00053 0.00060 0.00099 0.00159 2.08638 A1 1.96829 0.00008 -0.00466 0.00039 -0.00467 1.96362 A2 1.89643 -0.00010 0.00096 -0.00150 -0.00037 1.89606 A3 1.92088 -0.00024 -0.00053 0.00119 0.00083 1.92171 A4 1.91538 0.00013 -0.00067 0.00066 0.00016 1.91554 A5 1.90926 0.00016 0.00473 -0.00037 0.00444 1.91369 A6 1.84983 -0.00005 0.00031 -0.00043 -0.00016 1.84967 A7 2.15634 0.00002 -0.00170 -0.00018 -0.00224 2.15410 A8 2.00518 -0.00014 0.00070 -0.00009 0.00080 2.00597 A9 2.12146 0.00012 0.00101 0.00032 0.00151 2.12297 A10 2.15276 -0.00026 0.00125 0.00013 0.00105 2.15381 A11 2.12271 0.00019 -0.00007 0.00036 0.00049 2.12321 A12 2.00764 0.00007 -0.00126 -0.00055 -0.00161 2.00603 A13 1.95434 0.00007 0.00751 -0.00003 0.00710 1.96144 A14 1.90140 -0.00019 -0.00344 -0.00118 -0.00453 1.89687 A15 1.92109 0.00007 0.00018 -0.00104 -0.00071 1.92038 A16 1.91745 0.00007 -0.00209 0.00146 -0.00049 1.91696 A17 1.91598 -0.00001 -0.00242 0.00138 -0.00096 1.91502 A18 1.85067 -0.00003 -0.00020 -0.00063 -0.00091 1.84977 A19 1.92813 0.00020 0.00433 0.00073 0.00466 1.93279 A20 1.92476 -0.00004 -0.00344 0.00104 -0.00224 1.92252 A21 1.90962 0.00006 0.00154 0.00037 0.00197 1.91159 A22 1.92788 -0.00012 -0.00200 -0.00037 -0.00220 1.92568 A23 1.91490 -0.00013 -0.00003 -0.00153 -0.00150 1.91340 A24 1.85722 0.00003 -0.00056 -0.00029 -0.00090 1.85631 A25 1.93850 -0.00008 -0.00293 -0.00056 -0.00388 1.93462 A26 1.90862 0.00002 0.00195 0.00020 0.00223 1.91085 A27 1.92236 0.00004 -0.00118 0.00047 -0.00056 1.92180 A28 1.90931 0.00010 0.00332 -0.00027 0.00313 1.91244 A29 1.92774 -0.00008 -0.00168 0.00008 -0.00144 1.92630 A30 1.85538 -0.00001 0.00077 0.00011 0.00081 1.85618 D1 -0.22599 -0.00022 -0.04347 -0.00357 -0.04706 -0.27305 D2 2.93750 -0.00025 -0.04483 -0.00641 -0.05126 2.88624 D3 1.90158 -0.00006 -0.04660 -0.00353 -0.05018 1.85139 D4 -1.21811 -0.00009 -0.04796 -0.00637 -0.05438 -1.27249 D5 -2.36326 -0.00031 -0.04589 -0.00424 -0.05012 -2.41338 D6 0.80024 -0.00033 -0.04725 -0.00707 -0.05432 0.74591 D7 0.73263 0.00011 0.03473 0.00237 0.03697 0.76960 D8 -1.37627 0.00001 0.03117 0.00293 0.03408 -1.34219 D9 2.87403 -0.00001 0.02980 0.00241 0.03212 2.90615 D10 -1.38420 0.00008 0.03693 0.00355 0.04047 -1.34374 D11 2.79007 -0.00001 0.03337 0.00411 0.03758 2.82765 D12 0.75719 -0.00004 0.03200 0.00359 0.03562 0.79281 D13 2.87641 -0.00003 0.03424 0.00390 0.03803 2.91444 D14 0.76750 -0.00012 0.03068 0.00446 0.03515 0.80265 D15 -1.26538 -0.00015 0.02931 0.00394 0.03318 -1.23220 D16 0.01289 0.00008 0.01196 0.00151 0.01345 0.02635 D17 3.14127 0.00015 0.01193 -0.00449 0.00741 -3.13451 D18 3.13117 0.00010 0.01343 0.00452 0.01791 -3.13410 D19 -0.02364 0.00018 0.01339 -0.00148 0.01187 -0.01178 D20 -0.31460 0.00013 0.02682 0.00169 0.02851 -0.28609 D21 1.80990 0.00015 0.02676 0.00270 0.02940 1.83930 D22 -2.45098 0.00005 0.02462 0.00068 0.02534 -2.42564 D23 2.83942 0.00006 0.02687 0.00732 0.03417 2.87359 D24 -1.31927 0.00007 0.02681 0.00833 0.03506 -1.28421 D25 0.70304 -0.00003 0.02467 0.00631 0.03100 0.73404 D26 0.81505 -0.00008 -0.03110 -0.00232 -0.03351 0.78153 D27 2.95122 -0.00013 -0.03301 -0.00159 -0.03467 2.91655 D28 -1.29488 -0.00008 -0.03479 -0.00112 -0.03591 -1.33078 D29 -1.30021 0.00006 -0.03032 -0.00182 -0.03216 -1.33237 D30 0.83597 0.00001 -0.03224 -0.00109 -0.03332 0.80265 D31 2.87306 0.00006 -0.03401 -0.00061 -0.03456 2.83850 D32 2.95433 0.00005 -0.02745 -0.00269 -0.03023 2.92410 D33 -1.19267 0.00000 -0.02936 -0.00196 -0.03139 -1.22406 D34 0.84441 0.00005 -0.03114 -0.00149 -0.03262 0.81179 D35 -1.04246 0.00000 0.00136 0.00048 0.00195 -1.04050 D36 1.06605 0.00004 0.00411 0.00019 0.00431 1.07036 D37 3.10244 0.00005 0.00602 0.00022 0.00631 3.10875 D38 3.10638 0.00000 0.00412 -0.00108 0.00313 3.10950 D39 -1.06831 0.00004 0.00687 -0.00137 0.00548 -1.06282 D40 0.96809 0.00005 0.00878 -0.00134 0.00748 0.97557 D41 1.06431 0.00011 0.00598 0.00042 0.00642 1.07074 D42 -3.11037 0.00015 0.00873 0.00013 0.00878 -3.10159 D43 -1.07397 0.00016 0.01064 0.00015 0.01078 -1.06319 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.095009 0.001800 NO RMS Displacement 0.025006 0.001200 NO Predicted change in Energy=-2.865992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493465 -0.066445 -0.460487 2 6 0 -0.680792 -1.328005 -0.484379 3 6 0 0.633996 -1.361749 -0.243512 4 6 0 1.440524 -0.146786 0.110200 5 6 0 0.704808 1.162045 -0.223356 6 6 0 -0.759159 1.093661 0.231513 7 1 0 -1.740981 0.216259 -1.505964 8 1 0 -2.462446 -0.247364 0.043888 9 1 0 1.676956 -0.180187 1.194151 10 1 0 2.415317 -0.172166 -0.415582 11 1 0 1.215106 2.017382 0.253260 12 1 0 0.747098 1.342487 -1.314844 13 1 0 -0.800450 0.954449 1.329424 14 1 0 -1.272358 2.047977 0.019685 15 1 0 -1.239198 -2.228963 -0.732080 16 1 0 1.196932 -2.293372 -0.274842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500847 0.000000 3 C 2.500197 1.337095 0.000000 4 C 2.990056 2.499757 1.500579 0.000000 5 C 2.529392 2.861532 2.524868 1.538042 0.000000 6 C 1.537503 2.526481 2.862790 2.528247 1.534530 7 H 1.110949 2.133632 3.118399 3.586887 2.919157 8 H 1.107271 2.149684 3.303393 3.904829 3.476974 9 H 3.578035 3.113506 2.133243 1.109939 2.180821 10 H 3.910469 3.305539 2.148912 1.107841 2.177822 11 H 3.491150 3.915374 3.464534 2.180573 1.104159 12 H 2.781212 3.140075 2.910918 2.174747 1.107111 13 H 2.174000 2.917841 3.145876 2.778702 2.172561 14 H 2.179503 3.464287 3.915315 3.490688 2.180168 15 H 2.194287 1.088530 2.121229 3.496542 3.941686 16 H 3.497414 2.121718 1.088944 2.194408 3.490665 6 7 8 9 10 6 C 0.000000 7 H 2.180053 0.000000 8 H 2.175944 1.771298 0.000000 9 H 2.912734 4.373794 4.296773 0.000000 10 H 3.478268 4.314466 4.899932 1.771011 0.000000 11 H 2.179783 3.882957 4.324037 2.434726 2.584952 12 H 2.173004 2.737783 3.830790 3.078673 2.426067 13 H 1.107472 3.077166 2.420576 2.728229 3.828245 14 H 1.104067 2.429486 2.585630 3.878471 4.326366 15 H 3.492674 2.613387 2.454628 4.051148 4.205480 16 H 3.943942 4.055273 4.204615 2.617997 2.450262 11 12 13 14 15 11 H 0.000000 12 H 1.770159 0.000000 13 H 2.520004 3.088306 0.000000 14 H 2.498593 2.521287 1.770287 0.000000 15 H 5.002594 4.127983 3.817907 4.342633 0.000000 16 H 4.343020 3.808337 4.136610 5.003144 2.479505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490756 -0.059809 -0.111944 2 6 0 -0.661806 -1.309183 -0.045252 3 6 0 0.672376 -1.303953 0.042814 4 6 0 1.490429 -0.048213 0.117913 5 6 0 0.695840 1.195206 -0.315808 6 6 0 -0.704418 1.191560 0.311922 7 1 0 -1.862441 0.064560 -1.151458 8 1 0 -2.391520 -0.166308 0.523138 9 1 0 1.850677 0.079644 1.159948 10 1 0 2.398522 -0.148895 -0.508619 11 1 0 1.240846 2.112791 -0.032659 12 1 0 0.608675 1.212286 -1.419350 13 1 0 -0.616323 1.216210 1.415610 14 1 0 -1.257090 2.102877 0.023792 15 1 0 -1.227350 -2.238130 -0.091238 16 1 0 1.246010 -2.228686 0.082963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7126241 4.5412030 2.5462424 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 146.4516834007 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001842 0.000355 0.001286 Ang= -0.26 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) = -0.618095115405E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 0.000293684 0.000340355 -0.000258518 2 6 0.000095687 -0.000003071 -0.000126937 3 6 -0.000139593 -0.000396889 0.000209576 4 6 -0.000147010 0.000514762 -0.000487118 5 6 0.000111030 -0.000481064 0.000004883 6 6 0.000041921 -0.000370940 0.000259956 7 1 0.000009955 -0.000160331 0.000186520 8 1 -0.000230068 -0.000164762 0.000056128 9 1 0.000055258 -0.000021860 0.000178756 10 1 0.000004574 0.000072835 0.000033715 11 1 0.000104825 0.000108387 0.000129181 12 1 0.000022852 0.000019017 0.000053536 13 1 -0.000016316 0.000102452 -0.000138026 14 1 -0.000060341 0.000234656 -0.000094753 15 1 -0.000038877 0.000015657 0.000064037 16 1 -0.000107581 0.000190798 -0.000070937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514762 RMS 0.000197643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446359 RMS 0.000088241 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.70D-05 DEPred=-2.87D-06 R= 1.99D+01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.7562D+00 6.3184D-01 Trust test= 1.99D+01 RLast= 2.11D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.00432 0.01147 0.01504 0.02129 Eigenvalues --- 0.03005 0.03195 0.04105 0.04335 0.04820 Eigenvalues --- 0.05276 0.05765 0.06235 0.07484 0.08018 Eigenvalues --- 0.08109 0.09304 0.09561 0.10747 0.11567 Eigenvalues --- 0.12143 0.15760 0.16093 0.17816 0.18723 Eigenvalues --- 0.20366 0.25400 0.26420 0.29257 0.32469 Eigenvalues --- 0.33058 0.33174 0.33373 0.33489 0.33870 Eigenvalues --- 0.34156 0.35119 0.35472 0.37325 0.37812 Eigenvalues --- 0.58710 0.63171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.53012791D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02327 0.29013 -0.55745 0.06823 0.17582 Iteration 1 RMS(Cart)= 0.00356029 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00002143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83619 -0.00004 0.00023 -0.00008 0.00017 2.83636 R2 2.90546 -0.00001 -0.00043 0.00013 -0.00026 2.90520 R3 2.09939 -0.00022 -0.00062 -0.00016 -0.00078 2.09861 R4 2.09244 0.00025 0.00072 0.00030 0.00102 2.09346 R5 2.52674 -0.00011 -0.00020 -0.00013 -0.00034 2.52641 R6 2.05702 -0.00001 0.00053 -0.00039 0.00013 2.05716 R7 2.83568 0.00021 -0.00007 0.00057 0.00047 2.83615 R8 2.05781 -0.00022 -0.00069 -0.00011 -0.00080 2.05701 R9 2.90648 -0.00045 -0.00097 -0.00073 -0.00171 2.90477 R10 2.09748 0.00019 0.00109 -0.00012 0.00097 2.09845 R11 2.09352 -0.00001 0.00038 -0.00032 0.00006 2.09358 R12 2.89984 0.00002 -0.00023 0.00047 0.00024 2.90008 R13 2.08656 0.00019 0.00077 0.00020 0.00097 2.08753 R14 2.09214 -0.00005 -0.00027 0.00003 -0.00024 2.09190 R15 2.09282 -0.00015 -0.00044 -0.00026 -0.00071 2.09211 R16 2.08638 0.00025 0.00078 0.00033 0.00111 2.08749 A1 1.96362 0.00001 0.00038 -0.00019 0.00030 1.96392 A2 1.89606 -0.00008 0.00013 -0.00061 -0.00048 1.89558 A3 1.92171 -0.00007 -0.00149 0.00028 -0.00123 1.92049 A4 1.91554 0.00011 0.00039 0.00050 0.00089 1.91643 A5 1.91369 0.00007 0.00082 0.00019 0.00096 1.91465 A6 1.84967 -0.00003 -0.00033 -0.00018 -0.00049 1.84918 A7 2.15410 -0.00002 0.00011 -0.00027 -0.00011 2.15399 A8 2.00597 -0.00003 -0.00038 0.00018 -0.00023 2.00575 A9 2.12297 0.00005 0.00029 0.00010 0.00036 2.12333 A10 2.15381 -0.00004 -0.00051 0.00038 -0.00013 2.15367 A11 2.12321 0.00001 0.00042 -0.00028 0.00014 2.12335 A12 2.00603 0.00003 0.00007 -0.00005 0.00003 2.00605 A13 1.96144 0.00006 0.00157 0.00036 0.00191 1.96334 A14 1.89687 -0.00005 -0.00120 -0.00008 -0.00128 1.89558 A15 1.92038 0.00006 0.00046 0.00022 0.00069 1.92107 A16 1.91696 -0.00001 -0.00041 -0.00009 -0.00049 1.91648 A17 1.91502 -0.00005 -0.00032 -0.00008 -0.00041 1.91461 A18 1.84977 0.00000 -0.00021 -0.00036 -0.00058 1.84919 A19 1.93279 0.00005 0.00172 0.00030 0.00203 1.93482 A20 1.92252 -0.00003 -0.00123 0.00015 -0.00109 1.92143 A21 1.91159 -0.00002 0.00066 -0.00058 0.00009 1.91168 A22 1.92568 0.00000 -0.00100 0.00029 -0.00070 1.92497 A23 1.91340 -0.00001 -0.00004 -0.00015 -0.00020 1.91320 A24 1.85631 0.00001 -0.00019 -0.00004 -0.00022 1.85609 A25 1.93462 -0.00002 0.00068 -0.00013 0.00064 1.93525 A26 1.91085 0.00002 0.00071 0.00016 0.00088 1.91173 A27 1.92180 0.00004 -0.00094 0.00051 -0.00048 1.92133 A28 1.91244 0.00001 0.00087 -0.00022 0.00063 1.91306 A29 1.92630 -0.00004 -0.00130 -0.00016 -0.00149 1.92481 A30 1.85618 -0.00001 -0.00004 -0.00016 -0.00019 1.85599 D1 -0.27305 -0.00004 -0.00303 -0.00046 -0.00351 -0.27656 D2 2.88624 -0.00005 -0.00414 -0.00055 -0.00471 2.88153 D3 1.85139 0.00004 -0.00214 -0.00038 -0.00252 1.84888 D4 -1.27249 0.00004 -0.00325 -0.00047 -0.00372 -1.27621 D5 -2.41338 -0.00009 -0.00325 -0.00078 -0.00406 -2.41744 D6 0.74591 -0.00009 -0.00436 -0.00088 -0.00526 0.74065 D7 0.76960 0.00000 -0.00090 0.00134 0.00043 0.77003 D8 -1.34219 -0.00001 -0.00292 0.00160 -0.00134 -1.34353 D9 2.90615 -0.00003 -0.00275 0.00140 -0.00135 2.90480 D10 -1.34374 0.00002 -0.00167 0.00190 0.00021 -1.34352 D11 2.82765 0.00001 -0.00370 0.00215 -0.00155 2.82610 D12 0.79281 -0.00001 -0.00352 0.00195 -0.00156 0.79125 D13 2.91444 -0.00004 -0.00196 0.00172 -0.00025 2.91419 D14 0.80265 -0.00005 -0.00399 0.00197 -0.00202 0.80063 D15 -1.23220 -0.00007 -0.00381 0.00177 -0.00203 -1.23422 D16 0.02635 -0.00002 0.00285 -0.00227 0.00056 0.02691 D17 -3.13451 0.00005 0.00256 0.00054 0.00308 -3.13143 D18 -3.13410 -0.00002 0.00403 -0.00217 0.00184 -3.13227 D19 -0.01178 0.00005 0.00374 0.00064 0.00436 -0.00742 D20 -0.28609 0.00006 0.00124 0.00364 0.00488 -0.28121 D21 1.83930 0.00004 0.00092 0.00370 0.00462 1.84391 D22 -2.42564 0.00004 0.00023 0.00334 0.00358 -2.42206 D23 2.87359 -0.00001 0.00151 0.00101 0.00251 2.87610 D24 -1.28421 -0.00002 0.00119 0.00107 0.00225 -1.28196 D25 0.73404 -0.00002 0.00051 0.00071 0.00121 0.73525 D26 0.78153 -0.00005 -0.00454 -0.00253 -0.00707 0.77446 D27 2.91655 -0.00004 -0.00547 -0.00186 -0.00733 2.90922 D28 -1.33078 -0.00006 -0.00602 -0.00216 -0.00818 -1.33897 D29 -1.33237 -0.00002 -0.00377 -0.00260 -0.00638 -1.33875 D30 0.80265 0.00000 -0.00471 -0.00193 -0.00664 0.79601 D31 2.83850 -0.00002 -0.00526 -0.00223 -0.00749 2.83101 D32 2.92410 0.00002 -0.00309 -0.00206 -0.00516 2.91895 D33 -1.22406 0.00004 -0.00402 -0.00139 -0.00542 -1.22948 D34 0.81179 0.00002 -0.00457 -0.00169 -0.00627 0.80552 D35 -1.04050 0.00002 0.00475 0.00010 0.00483 -1.03567 D36 1.07036 0.00004 0.00668 0.00007 0.00675 1.07710 D37 3.10875 0.00001 0.00639 -0.00034 0.00602 3.11477 D38 3.10950 0.00003 0.00581 -0.00049 0.00532 3.11482 D39 -1.06282 0.00004 0.00774 -0.00051 0.00723 -1.05559 D40 0.97557 0.00001 0.00745 -0.00093 0.00651 0.98208 D41 1.07074 0.00002 0.00665 -0.00053 0.00612 1.07686 D42 -3.10159 0.00003 0.00858 -0.00055 0.00804 -3.09355 D43 -1.06319 0.00000 0.00829 -0.00097 0.00731 -1.05588 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.014619 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-2.688688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493213 -0.066715 -0.461301 2 6 0 -0.681283 -1.328906 -0.482465 3 6 0 0.633548 -1.362622 -0.242822 4 6 0 1.440866 -0.146865 0.107394 5 6 0 0.705099 1.162195 -0.220936 6 6 0 -0.759920 1.093706 0.230940 7 1 0 -1.739018 0.214109 -1.507249 8 1 0 -2.463655 -0.248066 0.041292 9 1 0 1.681808 -0.181520 1.190836 10 1 0 2.413869 -0.171221 -0.421811 11 1 0 1.215195 2.015335 0.260996 12 1 0 0.749437 1.348208 -1.311280 13 1 0 -0.804173 0.957231 1.328701 14 1 0 -1.272137 2.048431 0.015551 15 1 0 -1.240956 -2.230307 -0.725968 16 1 0 1.196419 -2.293769 -0.274803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500935 0.000000 3 C 2.500044 1.336917 0.000000 4 C 2.989759 2.499734 1.500826 0.000000 5 C 2.529935 2.862872 2.525925 1.537137 0.000000 6 C 1.537366 2.526694 2.863521 2.529375 1.534654 7 H 1.110536 2.133045 3.116717 3.584556 2.920134 8 H 1.107811 2.149276 3.303880 3.906391 3.478304 9 H 3.580991 3.114583 2.132891 1.110450 2.180052 10 H 3.908679 3.305130 2.149655 1.107875 2.176750 11 H 3.491721 3.915777 3.464496 2.179364 1.104673 12 H 2.784592 3.146560 2.916099 2.173926 1.106986 13 H 2.174247 2.919221 3.149356 2.784029 2.172853 14 H 2.179473 3.464611 3.915823 3.491153 2.179634 15 H 2.194268 1.088600 2.121337 3.496769 3.943508 16 H 3.496952 2.121285 1.088523 2.194316 3.491129 6 7 8 9 10 6 C 0.000000 7 H 2.180282 0.000000 8 H 2.176932 1.771069 0.000000 9 H 2.917128 4.374727 4.302411 0.000000 10 H 3.478370 4.309655 4.900062 1.771059 0.000000 11 H 2.179766 3.885676 4.324949 2.430741 2.585357 12 H 2.172872 2.741714 3.834254 3.077331 2.422840 13 H 1.107097 3.077139 2.421579 2.737857 3.833209 14 H 1.104653 2.429328 2.587329 3.883268 4.324903 15 H 3.492296 2.614122 2.452134 4.051446 4.205959 16 H 3.944366 4.052797 4.204873 2.616351 2.451327 11 12 13 14 15 11 H 0.000000 12 H 1.770322 0.000000 13 H 2.517424 3.088053 0.000000 14 H 2.499632 2.517451 1.770331 0.000000 15 H 5.003223 4.136427 3.817440 4.342628 0.000000 16 H 4.342327 3.812882 4.140362 5.003276 2.479592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490673 -0.054721 -0.113533 2 6 0 -0.666562 -1.307248 -0.044077 3 6 0 0.667492 -1.306891 0.043358 4 6 0 1.490291 -0.053792 0.115628 5 6 0 0.700814 1.193565 -0.312878 6 6 0 -0.701109 1.194071 0.311440 7 1 0 -1.859791 0.069399 -1.153550 8 1 0 -2.393733 -0.158973 0.519602 9 1 0 1.854973 0.071100 1.157026 10 1 0 2.396109 -0.156926 -0.513849 11 1 0 1.249365 2.107736 -0.023590 12 1 0 0.616267 1.217028 -1.416381 13 1 0 -0.616413 1.220698 1.414972 14 1 0 -1.249891 2.107308 0.019729 15 1 0 -1.236115 -2.234003 -0.086311 16 1 0 1.237709 -2.233274 0.082717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110229 4.5414076 2.5447954 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 146.4415815507 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000136 0.000170 0.001765 Ang= -0.20 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) = -0.618481124567E-02 A.U. after 9 cycles NFock= 8 Conv=0.99D-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 0.000115346 0.000045867 0.000023033 2 6 -0.000111926 0.000030818 -0.000052297 3 6 0.000068375 -0.000017260 -0.000009032 4 6 0.000013592 0.000019193 -0.000011872 5 6 -0.000044531 -0.000030111 0.000009526 6 6 -0.000026077 -0.000102992 -0.000009017 7 1 0.000000707 -0.000035621 0.000023945 8 1 -0.000014938 0.000005485 0.000008733 9 1 0.000031284 -0.000032006 0.000020057 10 1 -0.000020671 -0.000025764 0.000004209 11 1 -0.000014684 0.000028851 0.000015633 12 1 -0.000014409 0.000025086 -0.000028770 13 1 0.000008364 0.000005862 -0.000029867 14 1 -0.000004506 0.000030912 -0.000007998 15 1 0.000016061 0.000042061 0.000003244 16 1 -0.000001987 0.000009621 0.000040474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115346 RMS 0.000037277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095642 RMS 0.000021122 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.86D-06 DEPred=-2.69D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 2.7562D+00 9.6692D-02 Trust test= 1.44D+00 RLast= 3.22D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00373 0.01163 0.01527 0.02113 Eigenvalues --- 0.02987 0.03203 0.04043 0.04206 0.04820 Eigenvalues --- 0.05268 0.05744 0.06221 0.07476 0.07967 Eigenvalues --- 0.08149 0.09200 0.09738 0.10309 0.11518 Eigenvalues --- 0.12165 0.15616 0.16061 0.17862 0.18661 Eigenvalues --- 0.20349 0.25299 0.27482 0.28824 0.30429 Eigenvalues --- 0.32508 0.33118 0.33255 0.33377 0.33492 Eigenvalues --- 0.33935 0.34186 0.35989 0.37051 0.37369 Eigenvalues --- 0.58741 0.62531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.69991704D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92850 0.14416 -0.13166 0.07103 -0.01204 Iteration 1 RMS(Cart)= 0.00114506 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83636 -0.00007 0.00005 -0.00011 -0.00006 2.83630 R2 2.90520 -0.00010 -0.00023 -0.00013 -0.00036 2.90484 R3 2.09861 -0.00003 -0.00018 0.00003 -0.00015 2.09846 R4 2.09346 0.00002 0.00010 0.00002 0.00011 2.09357 R5 2.52641 0.00006 0.00005 0.00004 0.00009 2.52650 R6 2.05716 -0.00004 0.00006 -0.00017 -0.00011 2.05705 R7 2.83615 -0.00002 -0.00003 0.00005 0.00002 2.83617 R8 2.05701 -0.00001 -0.00009 0.00001 -0.00008 2.05693 R9 2.90477 0.00005 0.00018 -0.00012 0.00006 2.90483 R10 2.09845 0.00003 0.00016 -0.00002 0.00013 2.09858 R11 2.09358 -0.00002 0.00007 -0.00012 -0.00005 2.09353 R12 2.90008 -0.00004 -0.00008 0.00001 -0.00008 2.90000 R13 2.08753 0.00002 0.00014 -0.00002 0.00011 2.08764 R14 2.09190 0.00003 -0.00002 0.00009 0.00008 2.09198 R15 2.09211 -0.00003 -0.00010 -0.00004 -0.00014 2.09197 R16 2.08749 0.00003 0.00009 0.00006 0.00015 2.08764 A1 1.96392 0.00003 -0.00015 -0.00003 -0.00017 1.96375 A2 1.89558 -0.00003 0.00000 -0.00011 -0.00011 1.89547 A3 1.92049 0.00000 -0.00006 0.00007 0.00001 1.92050 A4 1.91643 0.00001 0.00008 0.00023 0.00031 1.91674 A5 1.91465 -0.00001 0.00012 -0.00009 0.00003 1.91468 A6 1.84918 0.00000 0.00001 -0.00008 -0.00007 1.84910 A7 2.15399 0.00000 -0.00006 -0.00006 -0.00012 2.15387 A8 2.00575 -0.00001 -0.00002 0.00003 0.00001 2.00576 A9 2.12333 0.00001 0.00009 0.00003 0.00011 2.12344 A10 2.15367 -0.00002 -0.00003 0.00008 0.00005 2.15372 A11 2.12335 0.00002 0.00007 0.00000 0.00007 2.12342 A12 2.00605 0.00000 -0.00005 -0.00008 -0.00013 2.00593 A13 1.96334 -0.00002 0.00016 0.00008 0.00024 1.96358 A14 1.89558 -0.00001 -0.00022 0.00005 -0.00017 1.89541 A15 1.92107 -0.00001 -0.00003 -0.00022 -0.00025 1.92083 A16 1.91648 0.00003 0.00009 0.00014 0.00023 1.91671 A17 1.91461 0.00003 0.00005 0.00003 0.00008 1.91469 A18 1.84919 -0.00001 -0.00007 -0.00009 -0.00016 1.84903 A19 1.93482 0.00001 0.00013 0.00009 0.00022 1.93505 A20 1.92143 0.00001 0.00000 0.00002 0.00003 1.92146 A21 1.91168 0.00001 0.00017 0.00003 0.00020 1.91188 A22 1.92497 -0.00002 -0.00012 -0.00014 -0.00026 1.92471 A23 1.91320 -0.00002 -0.00014 0.00001 -0.00013 1.91307 A24 1.85609 0.00000 -0.00005 -0.00002 -0.00007 1.85602 A25 1.93525 0.00000 -0.00022 0.00006 -0.00016 1.93509 A26 1.91173 0.00000 0.00011 0.00003 0.00014 1.91187 A27 1.92133 0.00000 -0.00003 0.00013 0.00011 1.92144 A28 1.91306 0.00000 0.00016 -0.00012 0.00004 1.91311 A29 1.92481 -0.00001 -0.00005 -0.00008 -0.00013 1.92468 A30 1.85599 0.00000 0.00004 -0.00003 0.00001 1.85600 D1 -0.27656 0.00000 -0.00149 -0.00005 -0.00154 -0.27810 D2 2.88153 0.00000 -0.00173 -0.00016 -0.00189 2.87964 D3 1.84888 0.00002 -0.00148 0.00015 -0.00133 1.84755 D4 -1.27621 0.00001 -0.00172 0.00004 -0.00168 -1.27789 D5 -2.41744 0.00000 -0.00150 0.00003 -0.00147 -2.41891 D6 0.74065 0.00000 -0.00174 -0.00008 -0.00182 0.73884 D7 0.77003 0.00000 0.00131 0.00023 0.00154 0.77157 D8 -1.34353 0.00000 0.00118 0.00032 0.00150 -1.34203 D9 2.90480 -0.00001 0.00108 0.00026 0.00134 2.90614 D10 -1.34352 0.00001 0.00134 0.00023 0.00157 -1.34195 D11 2.82610 0.00001 0.00121 0.00032 0.00153 2.82763 D12 0.79125 0.00000 0.00111 0.00026 0.00137 0.79262 D13 2.91419 0.00001 0.00122 0.00024 0.00146 2.91565 D14 0.80063 0.00001 0.00109 0.00033 0.00142 0.80205 D15 -1.23422 0.00000 0.00099 0.00027 0.00126 -1.23296 D16 0.02691 0.00000 0.00032 -0.00055 -0.00023 0.02668 D17 -3.13143 -0.00001 0.00014 -0.00084 -0.00070 -3.13213 D18 -3.13227 0.00000 0.00058 -0.00043 0.00014 -3.13212 D19 -0.00742 -0.00001 0.00040 -0.00072 -0.00033 -0.00775 D20 -0.28121 0.00001 0.00097 0.00090 0.00187 -0.27934 D21 1.84391 0.00002 0.00104 0.00116 0.00220 1.84611 D22 -2.42206 -0.00001 0.00082 0.00096 0.00177 -2.42029 D23 2.87610 0.00002 0.00114 0.00117 0.00231 2.87841 D24 -1.28196 0.00003 0.00121 0.00143 0.00264 -1.27932 D25 0.73525 0.00000 0.00099 0.00123 0.00221 0.73746 D26 0.77446 0.00000 -0.00096 -0.00071 -0.00167 0.77279 D27 2.90922 -0.00001 -0.00102 -0.00081 -0.00183 2.90739 D28 -1.33897 0.00000 -0.00098 -0.00080 -0.00178 -1.34075 D29 -1.33875 0.00000 -0.00085 -0.00092 -0.00177 -1.34052 D30 0.79601 0.00000 -0.00091 -0.00102 -0.00193 0.79408 D31 2.83101 0.00001 -0.00087 -0.00101 -0.00188 2.82912 D32 2.91895 -0.00001 -0.00085 -0.00091 -0.00176 2.91719 D33 -1.22948 -0.00002 -0.00091 -0.00101 -0.00192 -1.23140 D34 0.80552 -0.00001 -0.00087 -0.00100 -0.00187 0.80365 D35 -1.03567 0.00000 -0.00012 0.00014 0.00001 -1.03566 D36 1.07710 0.00000 -0.00003 0.00014 0.00011 1.07722 D37 3.11477 0.00000 0.00009 -0.00002 0.00007 3.11485 D38 3.11482 -0.00001 -0.00014 0.00015 0.00001 3.11483 D39 -1.05559 -0.00001 -0.00004 0.00015 0.00011 -1.05548 D40 0.98208 -0.00001 0.00008 -0.00001 0.00007 0.98215 D41 1.07686 0.00001 0.00008 0.00025 0.00032 1.07718 D42 -3.09355 0.00001 0.00017 0.00025 0.00042 -3.09313 D43 -1.05588 0.00001 0.00029 0.00009 0.00038 -1.05550 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-2.025278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492973 -0.066518 -0.461990 2 6 0 -0.681452 -1.328954 -0.482032 3 6 0 0.633407 -1.362718 -0.242274 4 6 0 1.441059 -0.146799 0.106649 5 6 0 0.704881 1.162340 -0.220600 6 6 0 -0.760110 1.093380 0.231161 7 1 0 -1.737392 0.214122 -1.508228 8 1 0 -2.464172 -0.247512 0.039396 9 1 0 1.683809 -0.181663 1.189753 10 1 0 2.413239 -0.171340 -0.424007 11 1 0 1.214664 2.015282 0.262146 12 1 0 0.749101 1.349498 -1.310794 13 1 0 -0.804432 0.956206 1.328758 14 1 0 -1.272340 2.048312 0.016327 15 1 0 -1.241424 -2.230395 -0.724436 16 1 0 1.196023 -2.294019 -0.272754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500904 0.000000 3 C 2.499980 1.336965 0.000000 4 C 2.989705 2.499817 1.500836 0.000000 5 C 2.529610 2.863007 2.526162 1.537170 0.000000 6 C 1.537176 2.526367 2.863292 2.529562 1.534614 7 H 1.110457 2.132879 3.116047 3.583384 2.919213 8 H 1.107870 2.149302 3.304242 3.907108 3.478244 9 H 3.582381 3.115381 2.132824 1.110521 2.180307 10 H 3.907803 3.304625 2.149468 1.107851 2.176824 11 H 3.491356 3.915734 3.464561 2.179456 1.104732 12 H 2.784325 3.147607 2.917402 2.174133 1.107027 13 H 2.174128 2.918226 3.148481 2.784313 2.172792 14 H 2.179443 3.464597 3.915849 3.491304 2.179561 15 H 2.194201 1.088543 2.121399 3.496825 3.943679 16 H 3.496895 2.121335 1.088480 2.194207 3.491469 6 7 8 9 10 6 C 0.000000 7 H 2.180286 0.000000 8 H 2.176831 1.771004 0.000000 9 H 2.918453 4.374970 4.305044 0.000000 10 H 3.478347 4.307186 4.899968 1.770988 0.000000 11 H 2.179586 3.884976 4.324777 2.430457 2.586253 12 H 2.172772 2.740567 3.833873 3.077478 2.422539 13 H 1.107024 3.077271 2.422010 2.739600 3.833660 14 H 1.104731 2.429978 2.586852 3.884397 4.324840 15 H 3.491749 2.614570 2.451608 4.051963 4.205535 16 H 3.943965 4.052419 4.205076 2.615131 2.451583 11 12 13 14 15 11 H 0.000000 12 H 1.770356 0.000000 13 H 2.517151 3.087941 0.000000 14 H 2.499342 2.517105 1.770342 0.000000 15 H 5.003148 4.137830 3.815888 4.342467 0.000000 16 H 4.342413 3.814772 4.138916 5.003222 2.479761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490475 -0.055034 -0.114250 2 6 0 -0.666271 -1.307411 -0.043881 3 6 0 0.667827 -1.306715 0.043634 4 6 0 1.490443 -0.053421 0.114796 5 6 0 0.700308 1.194029 -0.312343 6 6 0 -0.701576 1.193520 0.311967 7 1 0 -1.858313 0.068960 -1.154652 8 1 0 -2.394383 -0.159496 0.517740 9 1 0 1.856879 0.071112 1.155696 10 1 0 2.395292 -0.156563 -0.516032 11 1 0 1.248388 2.108226 -0.022025 12 1 0 0.615603 1.218840 -1.415845 13 1 0 -0.616932 1.219239 1.415451 14 1 0 -1.250584 2.106943 0.020969 15 1 0 -1.235726 -2.234202 -0.085161 16 1 0 1.238236 -2.232872 0.084320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111618 4.5414900 2.5448448 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 146.4423524580 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000012 -0.000151 Ang= -0.02 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) = -0.618502510787E-02 A.U. after 9 cycles NFock= 8 Conv=0.18D-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 0.000027325 -0.000033671 0.000029227 2 6 -0.000027964 0.000013133 -0.000015318 3 6 -0.000012200 0.000006580 0.000002660 4 6 -0.000002535 0.000014833 0.000008899 5 6 0.000012192 -0.000003668 0.000020587 6 6 -0.000012102 -0.000007176 -0.000022236 7 1 -0.000009462 -0.000003614 -0.000012098 8 1 0.000001226 0.000006723 -0.000000354 9 1 0.000008357 -0.000003611 -0.000011520 10 1 -0.000006330 -0.000006526 -0.000007832 11 1 -0.000002973 0.000003030 0.000000485 12 1 0.000001472 0.000001821 -0.000007589 13 1 0.000002603 -0.000000313 0.000007826 14 1 0.000000351 0.000004589 0.000001321 15 1 0.000015750 0.000017125 -0.000009366 16 1 0.000004291 -0.000009254 0.000015306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033671 RMS 0.000012502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032437 RMS 0.000005787 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.14D-07 DEPred=-2.03D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 9.78D-03 DXMaxT set to 1.64D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00349 0.00976 0.01532 0.02121 Eigenvalues --- 0.02988 0.03204 0.04127 0.04229 0.04823 Eigenvalues --- 0.05268 0.05750 0.06202 0.07478 0.07944 Eigenvalues --- 0.08247 0.09292 0.09599 0.10333 0.11483 Eigenvalues --- 0.12150 0.15695 0.16067 0.17858 0.18692 Eigenvalues --- 0.20343 0.25255 0.27504 0.30331 0.30904 Eigenvalues --- 0.32471 0.33137 0.33177 0.33380 0.33569 Eigenvalues --- 0.33961 0.34194 0.36843 0.37036 0.38156 Eigenvalues --- 0.58235 0.62326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.92415805D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68790 -0.61436 -0.12532 0.08758 -0.03580 Iteration 1 RMS(Cart)= 0.00048368 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 -0.00003 -0.00008 -0.00001 -0.00009 2.83620 R2 2.90484 0.00000 -0.00009 0.00002 -0.00007 2.90477 R3 2.09846 0.00001 0.00002 0.00001 0.00003 2.09849 R4 2.09357 0.00000 0.00001 0.00001 0.00002 2.09359 R5 2.52650 0.00000 0.00003 -0.00005 -0.00002 2.52648 R6 2.05705 -0.00002 -0.00012 0.00002 -0.00010 2.05695 R7 2.83617 0.00000 0.00005 -0.00003 0.00002 2.83619 R8 2.05693 0.00001 0.00001 0.00001 0.00002 2.05695 R9 2.90483 -0.00001 -0.00009 0.00007 -0.00002 2.90481 R10 2.09858 -0.00001 -0.00001 -0.00001 -0.00002 2.09856 R11 2.09353 0.00000 -0.00009 0.00008 -0.00001 2.09353 R12 2.90000 0.00000 0.00001 0.00003 0.00004 2.90004 R13 2.08764 0.00000 -0.00001 0.00003 0.00002 2.08766 R14 2.09198 0.00001 0.00006 -0.00002 0.00004 2.09202 R15 2.09197 0.00001 -0.00003 0.00005 0.00002 2.09199 R16 2.08764 0.00000 0.00004 -0.00001 0.00003 2.08767 A1 1.96375 0.00000 -0.00002 0.00000 -0.00002 1.96373 A2 1.89547 0.00000 -0.00009 0.00007 -0.00002 1.89545 A3 1.92050 0.00000 0.00005 -0.00001 0.00005 1.92054 A4 1.91674 0.00000 0.00016 -0.00004 0.00012 1.91686 A5 1.91468 0.00000 -0.00006 0.00001 -0.00004 1.91464 A6 1.84910 0.00000 -0.00006 -0.00003 -0.00008 1.84902 A7 2.15387 0.00000 -0.00004 0.00001 -0.00003 2.15384 A8 2.00576 0.00000 0.00002 0.00002 0.00005 2.00580 A9 2.12344 0.00000 0.00002 -0.00004 -0.00002 2.12342 A10 2.15372 0.00000 0.00006 0.00003 0.00009 2.15382 A11 2.12342 0.00000 -0.00001 0.00000 -0.00001 2.12341 A12 2.00593 0.00000 -0.00005 -0.00003 -0.00009 2.00584 A13 1.96358 0.00000 0.00007 0.00006 0.00014 1.96372 A14 1.89541 0.00000 0.00002 0.00001 0.00003 1.89544 A15 1.92083 0.00000 -0.00014 -0.00009 -0.00023 1.92060 A16 1.91671 0.00000 0.00009 0.00003 0.00012 1.91683 A17 1.91469 0.00000 0.00002 -0.00003 -0.00001 1.91468 A18 1.84903 0.00000 -0.00007 0.00002 -0.00005 1.84897 A19 1.93505 0.00000 0.00008 0.00004 0.00012 1.93517 A20 1.92146 0.00000 0.00001 0.00004 0.00006 1.92151 A21 1.91188 0.00000 0.00002 -0.00005 -0.00003 1.91185 A22 1.92471 0.00000 -0.00010 0.00004 -0.00005 1.92466 A23 1.91307 0.00000 0.00000 -0.00007 -0.00006 1.91301 A24 1.85602 0.00000 -0.00002 -0.00002 -0.00004 1.85598 A25 1.93509 0.00000 0.00005 0.00002 0.00006 1.93516 A26 1.91187 0.00000 0.00003 -0.00003 0.00000 1.91187 A27 1.92144 0.00000 0.00009 -0.00003 0.00006 1.92150 A28 1.91311 0.00000 -0.00008 0.00001 -0.00006 1.91304 A29 1.92468 0.00000 -0.00007 0.00002 -0.00004 1.92464 A30 1.85600 0.00000 -0.00002 0.00000 -0.00002 1.85598 D1 -0.27810 0.00001 -0.00009 0.00005 -0.00004 -0.27815 D2 2.87964 0.00000 -0.00015 0.00005 -0.00011 2.87954 D3 1.84755 0.00001 0.00004 0.00004 0.00008 1.84763 D4 -1.27789 0.00001 -0.00002 0.00004 0.00002 -1.27787 D5 -2.41891 0.00000 -0.00005 0.00004 -0.00001 -2.41892 D6 0.73884 0.00000 -0.00011 0.00004 -0.00007 0.73877 D7 0.77157 0.00000 0.00021 0.00002 0.00024 0.77181 D8 -1.34203 0.00000 0.00026 0.00001 0.00027 -1.34176 D9 2.90614 0.00000 0.00022 0.00004 0.00026 2.90641 D10 -1.34195 0.00000 0.00022 -0.00003 0.00019 -1.34176 D11 2.82763 0.00000 0.00027 -0.00004 0.00023 2.82786 D12 0.79262 0.00000 0.00023 -0.00001 0.00022 0.79284 D13 2.91565 0.00000 0.00023 0.00002 0.00025 2.91590 D14 0.80205 0.00000 0.00028 0.00001 0.00028 0.80233 D15 -1.23296 0.00000 0.00024 0.00004 0.00028 -1.23269 D16 0.02668 -0.00001 -0.00041 -0.00029 -0.00070 0.02598 D17 -3.13213 -0.00001 -0.00051 -0.00008 -0.00058 -3.13271 D18 -3.13212 -0.00001 -0.00035 -0.00029 -0.00063 -3.13275 D19 -0.00775 -0.00001 -0.00044 -0.00008 -0.00052 -0.00826 D20 -0.27934 0.00000 0.00074 0.00043 0.00116 -0.27818 D21 1.84611 0.00001 0.00091 0.00051 0.00142 1.84754 D22 -2.42029 0.00000 0.00076 0.00049 0.00125 -2.41904 D23 2.87841 0.00000 0.00082 0.00023 0.00106 2.87947 D24 -1.27932 0.00001 0.00100 0.00031 0.00132 -1.27800 D25 0.73746 0.00000 0.00085 0.00029 0.00114 0.73860 D26 0.77279 0.00000 -0.00060 -0.00035 -0.00095 0.77185 D27 2.90739 0.00000 -0.00066 -0.00023 -0.00089 2.90650 D28 -1.34075 0.00000 -0.00066 -0.00026 -0.00092 -1.34167 D29 -1.34052 0.00000 -0.00074 -0.00042 -0.00116 -1.34168 D30 0.79408 0.00000 -0.00080 -0.00031 -0.00111 0.79297 D31 2.82912 0.00000 -0.00080 -0.00033 -0.00114 2.82799 D32 2.91719 -0.00001 -0.00071 -0.00044 -0.00116 2.91603 D33 -1.23140 -0.00001 -0.00077 -0.00033 -0.00110 -1.23251 D34 0.80365 0.00000 -0.00078 -0.00036 -0.00114 0.80251 D35 -1.03566 0.00000 0.00013 0.00015 0.00028 -1.03538 D36 1.07722 0.00000 0.00014 0.00014 0.00028 1.07750 D37 3.11485 0.00000 0.00002 0.00016 0.00019 3.11503 D38 3.11483 0.00000 0.00012 0.00004 0.00016 3.11499 D39 -1.05548 0.00000 0.00014 0.00003 0.00016 -1.05532 D40 0.98215 0.00000 0.00002 0.00005 0.00007 0.98222 D41 1.07718 0.00000 0.00020 0.00008 0.00028 1.07745 D42 -3.09313 0.00000 0.00021 0.00007 0.00028 -3.09285 D43 -1.05550 0.00000 0.00009 0.00009 0.00019 -1.05532 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002130 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-3.300896D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492941 -0.066520 -0.462197 2 6 0 -0.681511 -1.328960 -0.481979 3 6 0 0.633270 -1.362749 -0.241860 4 6 0 1.441139 -0.146769 0.106403 5 6 0 0.704865 1.162425 -0.220361 6 6 0 -0.760215 1.093293 0.231160 7 1 0 -1.737125 0.214045 -1.508529 8 1 0 -2.464311 -0.247399 0.038923 9 1 0 1.684893 -0.181647 1.189268 10 1 0 2.412842 -0.171505 -0.425108 11 1 0 1.214503 2.015266 0.262739 12 1 0 0.749180 1.350017 -1.310501 13 1 0 -0.804635 0.955975 1.328745 14 1 0 -1.272427 2.048280 0.016430 15 1 0 -1.241411 -2.230372 -0.724432 16 1 0 1.195772 -2.294155 -0.271627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500855 0.000000 3 C 2.499907 1.336955 0.000000 4 C 2.989745 2.499883 1.500848 0.000000 5 C 2.529653 2.863124 2.526279 1.537161 0.000000 6 C 1.537139 2.526276 2.863160 2.529680 1.534637 7 H 1.110475 2.132836 3.116008 3.583233 2.919267 8 H 1.107880 2.149300 3.304218 3.907330 3.478291 9 H 3.583186 3.115969 2.132848 1.110508 2.180376 10 H 3.907370 3.304233 2.149307 1.107846 2.176804 11 H 3.491363 3.915778 3.464597 2.179496 1.104742 12 H 2.784475 3.148053 2.917966 2.174119 1.107050 13 H 2.174105 2.918014 3.148150 2.784540 2.172772 14 H 2.179469 3.464583 3.915802 3.491386 2.179563 15 H 2.194149 1.088492 2.121338 3.496822 3.943748 16 H 3.496835 2.121330 1.088491 2.194169 3.491642 6 7 8 9 10 6 C 0.000000 7 H 2.180355 0.000000 8 H 2.176776 1.770971 0.000000 9 H 2.919246 4.375488 4.306218 0.000000 10 H 3.478317 4.306354 4.899766 1.770939 0.000000 11 H 2.179574 3.885087 4.324745 2.430257 2.586719 12 H 2.172762 2.740686 3.833954 3.077401 2.422131 13 H 1.107033 3.077356 2.422039 2.740691 3.833976 14 H 1.104749 2.430198 2.586742 3.885083 4.324767 15 H 3.491626 2.614520 2.451607 4.052502 4.205008 16 H 3.943790 4.052515 4.204980 2.614602 2.451624 11 12 13 14 15 11 H 0.000000 12 H 1.770358 0.000000 13 H 2.517019 3.087916 0.000000 14 H 2.499316 2.516984 1.770347 0.000000 15 H 5.003145 4.138250 3.815640 4.342430 0.000000 16 H 4.342466 3.815585 4.138377 5.003171 2.479710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490475 -0.054482 -0.114419 2 6 0 -0.666814 -1.307150 -0.043913 3 6 0 0.667254 -1.306949 0.043905 4 6 0 1.490498 -0.054017 0.114435 5 6 0 0.700785 1.193896 -0.312096 6 6 0 -0.701182 1.193681 0.312082 7 1 0 -1.858091 0.069640 -1.154903 8 1 0 -2.394596 -0.158566 0.517348 9 1 0 1.858002 0.070249 1.154978 10 1 0 2.394707 -0.157782 -0.517199 11 1 0 1.249132 2.107812 -0.021358 12 1 0 0.616131 1.219257 -1.415613 13 1 0 -0.616572 1.219142 1.415583 14 1 0 -1.249821 2.107406 0.021268 15 1 0 -1.236564 -2.233696 -0.085294 16 1 0 1.237275 -2.233330 0.085225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111956 4.5413804 2.5447789 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 146.4418628792 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000012 0.000191 Ang= -0.02 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) = -0.618507903894E-02 A.U. after 8 cycles NFock= 7 Conv=0.62D-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 -0.000001982 -0.000016398 0.000005284 2 6 -0.000010405 0.000009137 -0.000002201 3 6 0.000006529 0.000010032 0.000000088 4 6 -0.000009994 -0.000001909 0.000017633 5 6 -0.000003339 -0.000001198 0.000004402 6 6 0.000010388 0.000013591 -0.000010620 7 1 -0.000004239 0.000005209 -0.000004443 8 1 0.000003224 0.000001822 -0.000000116 9 1 -0.000000192 0.000003905 -0.000007192 10 1 0.000005815 0.000002529 -0.000010016 11 1 -0.000001295 -0.000005497 0.000000207 12 1 0.000001071 -0.000000802 0.000001334 13 1 0.000000637 -0.000001917 0.000005641 14 1 0.000002100 -0.000005285 0.000000117 15 1 -0.000001799 -0.000006610 -0.000004660 16 1 0.000003479 -0.000006607 0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017633 RMS 0.000006499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010589 RMS 0.000003232 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -5.39D-08 DEPred=-3.30D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.70D-03 DXMaxT set to 1.64D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00305 0.00716 0.01533 0.02083 Eigenvalues --- 0.02998 0.03210 0.04035 0.04201 0.04824 Eigenvalues --- 0.05260 0.05737 0.06204 0.07489 0.08008 Eigenvalues --- 0.08282 0.09270 0.09934 0.10457 0.11647 Eigenvalues --- 0.12157 0.15717 0.16014 0.17869 0.18698 Eigenvalues --- 0.20327 0.25687 0.27548 0.30031 0.31478 Eigenvalues --- 0.32582 0.33089 0.33318 0.33380 0.33794 Eigenvalues --- 0.34133 0.34383 0.36904 0.37476 0.39296 Eigenvalues --- 0.58064 0.62649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.05890158D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23403 -0.24811 0.01409 -0.00286 0.00285 Iteration 1 RMS(Cart)= 0.00010700 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83620 0.00000 -0.00002 -0.00001 -0.00003 2.83618 R2 2.90477 0.00001 0.00000 0.00001 0.00001 2.90478 R3 2.09849 0.00001 0.00001 0.00001 0.00002 2.09851 R4 2.09359 0.00000 0.00000 0.00000 0.00000 2.09359 R5 2.52648 0.00001 -0.00001 0.00003 0.00003 2.52651 R6 2.05695 0.00001 -0.00002 0.00003 0.00001 2.05696 R7 2.83619 0.00000 0.00001 -0.00001 0.00000 2.83619 R8 2.05695 0.00001 0.00001 0.00001 0.00002 2.05697 R9 2.90481 -0.00001 -0.00001 -0.00003 -0.00003 2.90478 R10 2.09856 -0.00001 -0.00002 -0.00001 -0.00003 2.09853 R11 2.09353 0.00001 -0.00001 0.00004 0.00003 2.09356 R12 2.90004 -0.00001 0.00001 -0.00005 -0.00004 2.90000 R13 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R14 2.09202 0.00000 0.00001 -0.00001 0.00000 2.09203 R15 2.09199 0.00001 0.00001 0.00001 0.00002 2.09201 R16 2.08767 -0.00001 0.00000 -0.00001 -0.00001 2.08766 A1 1.96373 0.00000 0.00001 0.00000 0.00001 1.96374 A2 1.89545 0.00000 0.00000 0.00005 0.00005 1.89550 A3 1.92054 0.00000 0.00001 -0.00001 0.00000 1.92054 A4 1.91686 0.00000 0.00002 -0.00002 0.00000 1.91686 A5 1.91464 0.00000 -0.00002 -0.00001 -0.00003 1.91461 A6 1.84902 0.00000 -0.00002 -0.00001 -0.00002 1.84900 A7 2.15384 0.00000 0.00000 -0.00001 -0.00001 2.15384 A8 2.00580 0.00000 0.00001 0.00001 0.00002 2.00582 A9 2.12342 0.00000 -0.00001 0.00000 -0.00001 2.12341 A10 2.15382 0.00000 0.00002 0.00000 0.00002 2.15384 A11 2.12341 0.00000 0.00000 0.00001 0.00000 2.12341 A12 2.00584 0.00000 -0.00001 -0.00001 -0.00002 2.00582 A13 1.96372 0.00000 0.00001 0.00001 0.00002 1.96373 A14 1.89544 0.00000 0.00002 0.00004 0.00007 1.89551 A15 1.92060 0.00000 -0.00005 -0.00001 -0.00006 1.92054 A16 1.91683 0.00000 0.00003 -0.00001 0.00002 1.91685 A17 1.91468 0.00000 0.00000 -0.00005 -0.00006 1.91463 A18 1.84897 0.00000 -0.00001 0.00002 0.00002 1.84899 A19 1.93517 0.00000 0.00001 0.00002 0.00004 1.93521 A20 1.92151 0.00000 0.00002 -0.00004 -0.00002 1.92149 A21 1.91185 0.00000 -0.00002 0.00001 0.00000 1.91185 A22 1.92466 0.00000 0.00000 -0.00002 -0.00002 1.92464 A23 1.91301 0.00000 -0.00001 0.00001 0.00000 1.91301 A24 1.85598 0.00000 -0.00001 0.00001 0.00001 1.85599 A25 1.93516 0.00000 0.00003 0.00002 0.00005 1.93521 A26 1.91187 0.00000 -0.00001 -0.00001 -0.00002 1.91185 A27 1.92150 0.00000 0.00001 -0.00002 0.00000 1.92149 A28 1.91304 0.00000 -0.00002 -0.00001 -0.00003 1.91301 A29 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 A30 1.85598 0.00000 -0.00001 0.00001 0.00000 1.85598 D1 -0.27815 0.00000 0.00015 0.00005 0.00019 -0.27795 D2 2.87954 0.00000 0.00015 -0.00001 0.00014 2.87968 D3 1.84763 0.00000 0.00018 0.00005 0.00023 1.84786 D4 -1.27787 0.00000 0.00018 0.00000 0.00018 -1.27769 D5 -2.41892 0.00000 0.00016 0.00006 0.00023 -2.41869 D6 0.73877 0.00000 0.00016 0.00001 0.00018 0.73894 D7 0.77181 0.00000 -0.00007 -0.00004 -0.00011 0.77170 D8 -1.34176 0.00000 -0.00005 -0.00004 -0.00009 -1.34185 D9 2.90641 0.00000 -0.00005 -0.00004 -0.00009 2.90632 D10 -1.34176 0.00000 -0.00009 -0.00008 -0.00018 -1.34194 D11 2.82786 0.00000 -0.00008 -0.00008 -0.00016 2.82770 D12 0.79284 0.00000 -0.00007 -0.00008 -0.00015 0.79269 D13 2.91590 0.00000 -0.00007 -0.00006 -0.00013 2.91577 D14 0.80233 0.00000 -0.00005 -0.00006 -0.00011 0.80222 D15 -1.23269 0.00000 -0.00005 -0.00006 -0.00011 -1.23279 D16 0.02598 0.00000 -0.00020 -0.00005 -0.00025 0.02574 D17 -3.13271 0.00000 -0.00015 -0.00010 -0.00025 -3.13296 D18 -3.13275 0.00000 -0.00020 0.00001 -0.00019 -3.13295 D19 -0.00826 0.00000 -0.00015 -0.00005 -0.00020 -0.00846 D20 -0.27818 0.00000 0.00016 0.00005 0.00022 -0.27796 D21 1.84754 0.00000 0.00022 0.00008 0.00030 1.84783 D22 -2.41904 0.00000 0.00020 0.00012 0.00032 -2.41872 D23 2.87947 0.00000 0.00012 0.00010 0.00022 2.87969 D24 -1.27800 0.00000 0.00017 0.00013 0.00030 -1.27770 D25 0.73860 0.00000 0.00015 0.00018 0.00032 0.73893 D26 0.77185 0.00000 -0.00010 -0.00004 -0.00014 0.77170 D27 2.90650 0.00000 -0.00008 -0.00008 -0.00016 2.90633 D28 -1.34167 0.00000 -0.00009 -0.00008 -0.00017 -1.34184 D29 -1.34168 0.00000 -0.00015 -0.00010 -0.00025 -1.34193 D30 0.79297 0.00000 -0.00014 -0.00013 -0.00027 0.79270 D31 2.82799 0.00000 -0.00014 -0.00014 -0.00028 2.82771 D32 2.91603 0.00000 -0.00016 -0.00009 -0.00025 2.91578 D33 -1.23251 0.00000 -0.00014 -0.00013 -0.00027 -1.23278 D34 0.80251 0.00000 -0.00015 -0.00013 -0.00028 0.80223 D35 -1.03538 0.00000 0.00006 0.00004 0.00010 -1.03528 D36 1.07750 0.00000 0.00005 0.00003 0.00009 1.07758 D37 3.11503 0.00000 0.00003 0.00004 0.00007 3.11510 D38 3.11499 0.00000 0.00003 0.00008 0.00011 3.11510 D39 -1.05532 0.00000 0.00002 0.00008 0.00010 -1.05521 D40 0.98222 0.00000 -0.00001 0.00009 0.00009 0.98231 D41 1.07745 0.00000 0.00004 0.00008 0.00012 1.07757 D42 -3.09285 0.00000 0.00003 0.00008 0.00011 -3.09274 D43 -1.05532 0.00000 0.00001 0.00008 0.00009 -1.05522 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-5.321848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5371 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0885 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1105 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1078 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5346 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1047 -DE/DX = 0.0 ! ! R14 R(5,12) 1.107 -DE/DX = 0.0 ! ! R15 R(6,13) 1.107 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5133 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6014 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.039 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8282 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.7007 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.4061 -DE/DX = 0.0 ! ! A8 A(1,2,15) 114.9241 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.6632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4046 -DE/DX = 0.0 ! ! A11 A(2,3,16) 121.6626 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.9263 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.5127 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.6008 -DE/DX = 0.0 ! ! A15 A(3,4,10) 110.042 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.8263 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7033 -DE/DX = 0.0 ! ! A18 A(9,4,10) 105.9383 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.877 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.0946 -DE/DX = 0.0 ! ! A21 A(4,5,12) 109.5408 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.2749 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.6075 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.34 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8764 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.5421 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.0936 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.6092 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.2736 -DE/DX = 0.0 ! ! A30 A(13,6,14) 106.3398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9366 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 164.9854 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 105.8612 -DE/DX = 0.0 ! ! D4 D(7,1,2,15) -73.2168 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -138.5938 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 42.3282 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.2213 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -76.8772 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 166.5249 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -76.8773 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 162.0242 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 45.4264 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 167.0686 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 45.9701 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -70.6278 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.4888 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -179.4911 -DE/DX = 0.0 ! ! D18 D(15,2,3,4) -179.4936 -DE/DX = 0.0 ! ! D19 D(15,2,3,16) -0.4735 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -15.9385 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 105.8561 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -138.6009 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 164.9812 -DE/DX = 0.0 ! ! D24 D(16,3,4,9) -73.2242 -DE/DX = 0.0 ! ! D25 D(16,3,4,10) 42.3189 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 44.2236 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 166.5299 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -76.8722 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -76.8725 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 45.4338 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) 162.0317 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 167.0762 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -70.6174 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) 45.9804 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -59.3229 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 61.7361 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 178.4784 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 178.4758 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -60.4652 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 56.277 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 61.7336 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) -177.2075 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -60.4652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492941 -0.066520 -0.462197 2 6 0 -0.681511 -1.328960 -0.481979 3 6 0 0.633270 -1.362749 -0.241860 4 6 0 1.441139 -0.146769 0.106403 5 6 0 0.704865 1.162425 -0.220361 6 6 0 -0.760215 1.093293 0.231160 7 1 0 -1.737125 0.214045 -1.508529 8 1 0 -2.464311 -0.247399 0.038923 9 1 0 1.684893 -0.181647 1.189268 10 1 0 2.412842 -0.171505 -0.425108 11 1 0 1.214503 2.015266 0.262739 12 1 0 0.749180 1.350017 -1.310501 13 1 0 -0.804635 0.955975 1.328745 14 1 0 -1.272427 2.048280 0.016430 15 1 0 -1.241411 -2.230372 -0.724432 16 1 0 1.195772 -2.294155 -0.271627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500855 0.000000 3 C 2.499907 1.336955 0.000000 4 C 2.989745 2.499883 1.500848 0.000000 5 C 2.529653 2.863124 2.526279 1.537161 0.000000 6 C 1.537139 2.526276 2.863160 2.529680 1.534637 7 H 1.110475 2.132836 3.116008 3.583233 2.919267 8 H 1.107880 2.149300 3.304218 3.907330 3.478291 9 H 3.583186 3.115969 2.132848 1.110508 2.180376 10 H 3.907370 3.304233 2.149307 1.107846 2.176804 11 H 3.491363 3.915778 3.464597 2.179496 1.104742 12 H 2.784475 3.148053 2.917966 2.174119 1.107050 13 H 2.174105 2.918014 3.148150 2.784540 2.172772 14 H 2.179469 3.464583 3.915802 3.491386 2.179563 15 H 2.194149 1.088492 2.121338 3.496822 3.943748 16 H 3.496835 2.121330 1.088491 2.194169 3.491642 6 7 8 9 10 6 C 0.000000 7 H 2.180355 0.000000 8 H 2.176776 1.770971 0.000000 9 H 2.919246 4.375488 4.306218 0.000000 10 H 3.478317 4.306354 4.899766 1.770939 0.000000 11 H 2.179574 3.885087 4.324745 2.430257 2.586719 12 H 2.172762 2.740686 3.833954 3.077401 2.422131 13 H 1.107033 3.077356 2.422039 2.740691 3.833976 14 H 1.104749 2.430198 2.586742 3.885083 4.324767 15 H 3.491626 2.614520 2.451607 4.052502 4.205008 16 H 3.943790 4.052515 4.204980 2.614602 2.451624 11 12 13 14 15 11 H 0.000000 12 H 1.770358 0.000000 13 H 2.517019 3.087916 0.000000 14 H 2.499316 2.516984 1.770347 0.000000 15 H 5.003145 4.138250 3.815640 4.342430 0.000000 16 H 4.342466 3.815585 4.138377 5.003171 2.479710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490475 -0.054482 -0.114419 2 6 0 -0.666814 -1.307150 -0.043913 3 6 0 0.667254 -1.306949 0.043905 4 6 0 1.490498 -0.054017 0.114435 5 6 0 0.700785 1.193896 -0.312096 6 6 0 -0.701182 1.193681 0.312082 7 1 0 -1.858091 0.069640 -1.154903 8 1 0 -2.394596 -0.158566 0.517348 9 1 0 1.858002 0.070249 1.154978 10 1 0 2.394707 -0.157782 -0.517199 11 1 0 1.249132 2.107812 -0.021358 12 1 0 0.616131 1.219257 -1.415613 13 1 0 -0.616572 1.219142 1.415583 14 1 0 -1.249821 2.107406 0.021268 15 1 0 -1.236564 -2.233696 -0.085294 16 1 0 1.237275 -2.233330 0.085225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111956 4.5413804 2.5447789 ********************************************************************** 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 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156644 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256195 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867469 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 H 0.000000 0.877962 0.000000 0.000000 15 H 0.000000 0.000000 0.867975 0.000000 16 H 0.000000 0.000000 0.000000 0.867973 Mulliken charges: 1 1 C -0.256193 2 C -0.156647 3 C -0.156644 4 C -0.256195 5 C -0.245260 6 C -0.245265 7 H 0.139062 8 H 0.132534 9 H 0.139064 10 H 0.132531 11 H 0.122037 12 H 0.132445 13 H 0.132443 14 H 0.122038 15 H 0.132025 16 H 0.132027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 2 C -0.024622 3 C -0.024617 4 C 0.015399 5 C 0.009221 6 C 0.009216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464418628792D+02 E-N=-2.509586037704D+02 KE=-2.116774958674D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RPM6|ZDO|C6H10|MK2815|03-Nov-2017| 0||# opt freq rpm6 geom=connectivity||Title Card Required||0,1|C,-1.49 2941398,-0.0665195451,-0.4621966119|C,-0.681511251,-1.3289596964,-0.48 19789514|C,0.6332698673,-1.3627486565,-0.241859918|C,1.4411393513,-0.1 467694725,0.1064033512|C,0.7048653105,1.1624245493,-0.2203607484|C,-0. 7602146926,1.0932929312,0.2311596847|H,-1.7371254562,0.2140448326,-1.5 085293888|H,-2.464311233,-0.2473986901,0.0389231247|H,1.6848931403,-0. 1816474362,1.1892681985|H,2.4128420845,-0.1715050632,-0.4251082358|H,1 .2145031956,2.0152658021,0.2627391894|H,0.7491798682,1.350016539,-1.31 05006689|H,-0.8046349789,0.9559747327,1.328744637|H,-1.2724271959,2.04 82795006,0.0164296442|H,-1.2414110137,-2.2303718974,-0.724431629|H,1.1 957716315,-2.2941553101,-0.2716271475||Version=EM64W-G09RevD.01|State= 1-A|HF=-0.0061851|RMSD=6.224e-009|RMSF=6.499e-006|Dipole=-0.0002274,0. 1446874,0.0214995|PG=C01 [X(C6H10)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:00:06 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=2,116=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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.492941398,-0.0665195451,-0.4621966119 C,0,-0.681511251,-1.3289596964,-0.4819789514 C,0,0.6332698673,-1.3627486565,-0.241859918 C,0,1.4411393513,-0.1467694725,0.1064033512 C,0,0.7048653105,1.1624245493,-0.2203607484 C,0,-0.7602146926,1.0932929312,0.2311596847 H,0,-1.7371254562,0.2140448326,-1.5085293888 H,0,-2.464311233,-0.2473986901,0.0389231247 H,0,1.6848931403,-0.1816474362,1.1892681985 H,0,2.4128420845,-0.1715050632,-0.4251082358 H,0,1.2145031956,2.0152658021,0.2627391894 H,0,0.7491798682,1.350016539,-1.3105006689 H,0,-0.8046349789,0.9559747327,1.328744637 H,0,-1.2724271959,2.0482795006,0.0164296442 H,0,-1.2414110137,-2.2303718974,-0.724431629 H,0,1.1957716315,-2.2941553101,-0.2716271475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5371 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1105 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1079 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.337 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0885 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5372 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1078 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5346 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.107 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.107 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5133 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 108.6014 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.039 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8282 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.7007 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 105.9411 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.4061 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 114.9241 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 121.6632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.4046 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 121.6626 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 114.9263 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.5127 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 108.6008 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 110.042 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 109.8263 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 109.7033 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 105.9383 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 110.877 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.0946 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 109.5408 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.2749 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.6075 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 106.34 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.8764 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 109.5421 calculate D2E/DX2 analytically ! ! A27 A(1,6,14) 110.0936 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 109.6092 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 110.2736 calculate D2E/DX2 analytically ! ! A30 A(13,6,14) 106.3398 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -15.9366 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 164.9854 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 105.8612 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,15) -73.2168 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -138.5938 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 42.3282 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 44.2213 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -76.8772 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 166.5249 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -76.8773 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,13) 162.0242 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 45.4264 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 167.0686 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,13) 45.9701 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,14) -70.6278 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.4888 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -179.4911 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,4) -179.4936 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,16) -0.4735 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -15.9385 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 105.8561 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -138.6009 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 164.9812 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,9) -73.2242 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,10) 42.3189 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 44.2236 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 166.5299 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) -76.8722 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -76.8725 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,11) 45.4338 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,12) 162.0317 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 167.0762 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -70.6174 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,12) 45.9804 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -59.3229 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) 61.7361 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,14) 178.4784 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 178.4758 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,13) -60.4652 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,14) 56.277 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) 61.7336 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,13) -177.2075 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,14) -60.4652 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492941 -0.066520 -0.462197 2 6 0 -0.681511 -1.328960 -0.481979 3 6 0 0.633270 -1.362749 -0.241860 4 6 0 1.441139 -0.146769 0.106403 5 6 0 0.704865 1.162425 -0.220361 6 6 0 -0.760215 1.093293 0.231160 7 1 0 -1.737125 0.214045 -1.508529 8 1 0 -2.464311 -0.247399 0.038923 9 1 0 1.684893 -0.181647 1.189268 10 1 0 2.412842 -0.171505 -0.425108 11 1 0 1.214503 2.015266 0.262739 12 1 0 0.749180 1.350017 -1.310501 13 1 0 -0.804635 0.955975 1.328745 14 1 0 -1.272427 2.048280 0.016430 15 1 0 -1.241411 -2.230372 -0.724432 16 1 0 1.195772 -2.294155 -0.271627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500855 0.000000 3 C 2.499907 1.336955 0.000000 4 C 2.989745 2.499883 1.500848 0.000000 5 C 2.529653 2.863124 2.526279 1.537161 0.000000 6 C 1.537139 2.526276 2.863160 2.529680 1.534637 7 H 1.110475 2.132836 3.116008 3.583233 2.919267 8 H 1.107880 2.149300 3.304218 3.907330 3.478291 9 H 3.583186 3.115969 2.132848 1.110508 2.180376 10 H 3.907370 3.304233 2.149307 1.107846 2.176804 11 H 3.491363 3.915778 3.464597 2.179496 1.104742 12 H 2.784475 3.148053 2.917966 2.174119 1.107050 13 H 2.174105 2.918014 3.148150 2.784540 2.172772 14 H 2.179469 3.464583 3.915802 3.491386 2.179563 15 H 2.194149 1.088492 2.121338 3.496822 3.943748 16 H 3.496835 2.121330 1.088491 2.194169 3.491642 6 7 8 9 10 6 C 0.000000 7 H 2.180355 0.000000 8 H 2.176776 1.770971 0.000000 9 H 2.919246 4.375488 4.306218 0.000000 10 H 3.478317 4.306354 4.899766 1.770939 0.000000 11 H 2.179574 3.885087 4.324745 2.430257 2.586719 12 H 2.172762 2.740686 3.833954 3.077401 2.422131 13 H 1.107033 3.077356 2.422039 2.740691 3.833976 14 H 1.104749 2.430198 2.586742 3.885083 4.324767 15 H 3.491626 2.614520 2.451607 4.052502 4.205008 16 H 3.943790 4.052515 4.204980 2.614602 2.451624 11 12 13 14 15 11 H 0.000000 12 H 1.770358 0.000000 13 H 2.517019 3.087916 0.000000 14 H 2.499316 2.516984 1.770347 0.000000 15 H 5.003145 4.138250 3.815640 4.342430 0.000000 16 H 4.342466 3.815585 4.138377 5.003171 2.479710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490475 -0.054482 -0.114419 2 6 0 -0.666814 -1.307150 -0.043913 3 6 0 0.667254 -1.306949 0.043905 4 6 0 1.490498 -0.054017 0.114435 5 6 0 0.700785 1.193896 -0.312096 6 6 0 -0.701182 1.193681 0.312082 7 1 0 -1.858091 0.069640 -1.154903 8 1 0 -2.394596 -0.158566 0.517348 9 1 0 1.858002 0.070249 1.154978 10 1 0 2.394707 -0.157782 -0.517199 11 1 0 1.249132 2.107812 -0.021358 12 1 0 0.616131 1.219257 -1.415613 13 1 0 -0.616572 1.219142 1.415583 14 1 0 -1.249821 2.107406 0.021268 15 1 0 -1.236564 -2.233696 -0.085294 16 1 0 1.237275 -2.233330 0.085225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111956 4.5413804 2.5447789 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 146.4418628792 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Product\CYCLOHEXENE1.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) = -0.618507903869E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.21D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64369 -0.61394 -0.55264 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47267 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156644 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256195 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245260 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245265 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860938 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867466 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867469 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877963 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867555 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867557 0.000000 0.000000 0.000000 14 H 0.000000 0.877962 0.000000 0.000000 15 H 0.000000 0.000000 0.867975 0.000000 16 H 0.000000 0.000000 0.000000 0.867973 Mulliken charges: 1 1 C -0.256193 2 C -0.156647 3 C -0.156644 4 C -0.256195 5 C -0.245260 6 C -0.245265 7 H 0.139062 8 H 0.132534 9 H 0.139064 10 H 0.132531 11 H 0.122037 12 H 0.132445 13 H 0.132443 14 H 0.122038 15 H 0.132025 16 H 0.132027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015402 2 C -0.024622 3 C -0.024617 4 C 0.015399 5 C 0.009221 6 C 0.009216 APT charges: 1 1 C -0.292130 2 C -0.129127 3 C -0.129124 4 C -0.292136 5 C -0.217281 6 C -0.217292 7 H 0.132873 8 H 0.134521 9 H 0.132871 10 H 0.134523 11 H 0.113933 12 H 0.117543 13 H 0.117544 14 H 0.113934 15 H 0.139658 16 H 0.139661 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024736 2 C 0.010532 3 C 0.010538 4 C -0.024742 5 C 0.014195 6 C 0.014186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.3718 Z= 0.0000 Tot= 0.3718 N-N= 1.464418628792D+02 E-N=-2.509586037688D+02 KE=-2.116774958668D+01 Exact polarizability: 59.567 0.003 39.689 2.192 0.001 28.852 Approx polarizability: 42.263 0.002 26.399 1.781 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 --- -2.5235 -2.2083 -1.3331 0.0155 0.0218 0.2391 Low frequencies --- 119.3604 243.6641 343.3168 Diagonal vibrational polarizability: 3.6272988 1.9679020 6.5526948 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 -- 119.3604 243.6641 343.3168 Red. masses -- 1.7421 1.7375 1.8422 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8574 0.2429 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 3 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 4 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 5 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 6 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 7 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 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 0.16 10 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 11 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 12 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 13 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 14 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 15 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 16 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 4 5 6 A A A Frequencies -- 469.4733 480.1010 672.1769 Red. masses -- 2.7739 4.2413 1.7007 Frc consts -- 0.3602 0.5760 0.4527 IR Inten -- 7.2725 0.2507 43.4985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 3 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 4 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 5 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 6 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 7 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 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 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 11 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 12 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 13 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 14 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 15 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 16 1 -0.03 0.14 0.05 0.12 -0.09 0.24 0.01 -0.14 0.31 7 8 9 A A A Frequencies -- 763.9746 806.1788 918.5411 Red. masses -- 1.3113 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2785 6.5394 18.5164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.04 0.01 -0.09 -0.12 -0.02 0.01 2 6 0.03 0.05 0.07 0.00 -0.03 0.02 0.05 0.12 -0.01 3 6 0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 -0.12 -0.01 4 6 -0.03 -0.02 0.03 -0.04 0.01 0.09 -0.12 0.02 0.01 5 6 -0.01 0.01 -0.05 -0.01 0.04 0.05 0.09 0.13 0.04 6 6 -0.01 -0.01 -0.05 0.01 0.04 -0.05 0.09 -0.13 0.04 7 1 0.13 -0.11 -0.05 -0.33 -0.10 0.06 0.01 0.07 -0.03 8 1 -0.13 0.08 -0.11 0.25 0.03 0.27 -0.23 -0.03 -0.17 9 1 0.13 0.11 -0.05 0.33 -0.10 -0.06 0.01 -0.07 -0.03 10 1 -0.13 -0.08 -0.11 -0.25 0.03 -0.27 -0.23 0.03 -0.17 11 1 -0.03 -0.04 0.17 0.01 0.11 -0.25 0.10 0.24 -0.44 12 1 0.15 0.16 -0.04 -0.05 -0.29 0.03 -0.17 -0.21 0.02 13 1 0.15 -0.16 -0.04 0.05 -0.29 -0.03 -0.17 0.21 0.02 14 1 -0.03 0.04 0.17 -0.01 0.11 0.25 0.10 -0.24 -0.44 15 1 0.05 0.07 -0.57 -0.05 -0.01 0.24 0.02 0.12 0.04 16 1 0.05 -0.07 -0.57 0.05 -0.01 -0.24 0.02 -0.12 0.04 10 11 12 A A A Frequencies -- 929.1798 942.4452 960.7020 Red. masses -- 1.6646 1.5033 1.9419 Frc consts -- 0.8467 0.7867 1.0560 IR Inten -- 5.9427 4.4361 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 2 6 0.01 0.05 -0.06 0.02 0.01 -0.08 0.00 0.05 0.11 3 6 -0.01 0.05 0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 4 6 -0.08 0.03 0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 5 6 -0.07 -0.10 -0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 6 6 0.07 -0.10 0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 7 1 -0.05 0.20 0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 8 1 0.15 -0.03 0.09 -0.22 -0.03 -0.22 0.15 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 1 -0.15 -0.03 -0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 11 1 -0.11 -0.14 0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 12 1 0.05 0.20 -0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 13 1 -0.05 0.20 0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 14 1 0.11 -0.14 -0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 15 1 -0.05 0.06 0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 16 1 0.05 0.06 -0.48 0.00 0.00 0.34 0.01 0.09 0.54 13 14 15 A A A Frequencies -- 995.0485 1027.9044 1071.6996 Red. masses -- 1.9161 2.1213 2.0041 Frc consts -- 1.1178 1.3206 1.3562 IR Inten -- 15.7919 9.1555 0.9089 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 6 -0.05 0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 3 6 -0.05 -0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 4 6 0.14 -0.02 0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 5 6 -0.05 0.10 -0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 6 6 -0.05 -0.10 -0.02 -0.06 0.01 0.03 0.02 -0.02 -0.12 7 1 0.04 0.03 0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 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 1 0.15 -0.01 0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 11 1 -0.41 0.30 -0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 12 1 0.04 -0.05 -0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 13 1 0.04 0.05 -0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 14 1 -0.41 -0.30 -0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 15 1 -0.32 0.23 -0.03 0.24 0.01 -0.03 0.01 0.04 0.21 16 1 -0.32 -0.23 -0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 16 17 18 A A A Frequencies -- 1108.9007 1122.2540 1156.1515 Red. masses -- 1.1195 1.2310 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2333 1.7855 0.9646 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 -0.04 -0.03 -0.05 0.03 -0.05 0.03 2 6 0.00 0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.03 0.01 3 6 0.00 -0.02 -0.05 0.01 0.00 0.01 -0.03 -0.03 0.01 4 6 0.02 0.01 0.04 0.04 -0.03 0.05 0.03 0.05 0.03 5 6 -0.01 0.01 0.00 -0.07 0.02 -0.02 0.00 -0.01 -0.03 6 6 -0.01 -0.01 0.00 0.07 0.02 0.02 0.00 0.01 -0.03 7 1 0.08 -0.46 -0.05 -0.09 -0.17 -0.04 0.10 0.05 0.01 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 1 -0.03 -0.35 0.02 0.02 0.37 -0.04 0.01 0.48 -0.07 11 1 0.13 -0.07 -0.01 0.32 -0.22 0.03 0.28 -0.16 -0.02 12 1 -0.26 0.18 0.02 -0.27 0.24 0.01 -0.17 0.19 -0.01 13 1 -0.26 -0.18 0.02 0.27 0.24 -0.01 -0.17 -0.19 -0.01 14 1 0.13 0.07 -0.01 -0.32 -0.22 -0.03 0.28 0.16 -0.02 15 1 -0.09 0.06 0.11 0.14 -0.10 0.01 -0.23 0.14 -0.02 16 1 -0.09 -0.06 0.11 -0.14 -0.10 -0.01 -0.23 -0.14 -0.02 19 20 21 A A A Frequencies -- 1168.7615 1184.4758 1193.3138 Red. masses -- 1.2397 1.4380 1.3886 Frc consts -- 0.9978 1.1886 1.1650 IR Inten -- 0.1097 1.4566 0.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 2 6 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 3 6 0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 4 6 -0.01 0.05 -0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 5 6 0.05 -0.04 0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 6 6 -0.05 -0.04 -0.05 0.08 0.01 -0.11 0.03 0.06 0.06 7 1 -0.02 0.26 0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 8 1 -0.03 -0.01 -0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 9 1 0.02 0.26 -0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 10 1 0.03 -0.01 0.04 0.01 -0.16 0.04 0.03 0.17 0.01 11 1 0.42 -0.23 -0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 12 1 -0.15 -0.04 0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 13 1 0.15 -0.04 -0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 14 1 -0.42 -0.23 0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 15 1 -0.34 0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 16 1 0.34 0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 22 23 24 A A A Frequencies -- 1225.9970 1268.1776 1269.7406 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9958 58.6921 0.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 5 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.03 0.23 0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 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 1 0.01 0.31 -0.03 0.26 0.04 0.41 -0.25 -0.04 -0.41 11 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.07 12 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 13 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 14 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.08 -0.07 -0.03 0.07 15 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 16 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 25 26 27 A A A Frequencies -- 1283.5228 1289.0120 1293.2672 Red. masses -- 2.0732 1.1006 1.2394 Frc consts -- 2.0123 1.0775 1.2214 IR Inten -- 0.0384 19.3839 8.7670 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 2 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 3 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 4 6 -0.03 0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 5 6 0.17 -0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 6 6 -0.17 -0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 7 1 0.07 -0.04 -0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 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 1 -0.10 0.09 -0.12 -0.04 0.02 -0.07 -0.03 -0.10 -0.04 11 1 -0.09 0.10 -0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 12 1 -0.33 0.24 0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 13 1 0.33 0.24 -0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 14 1 0.09 0.10 0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 15 1 0.38 -0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 16 1 -0.38 -0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1308.1808 1323.8213 1344.8292 Red. masses -- 1.8249 1.2997 1.7430 Frc consts -- 1.8400 1.3420 1.8573 IR Inten -- 11.6317 4.0063 25.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 3 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 4 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 5 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 6 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 7 1 -0.05 -0.26 -0.02 0.00 0.24 0.03 -0.02 -0.31 -0.03 8 1 0.01 -0.21 -0.05 0.00 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 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 11 1 0.28 -0.04 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 12 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 13 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 14 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 15 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 16 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 31 32 33 A A A Frequencies -- 1354.3277 1801.1342 2663.6882 Red. masses -- 2.0041 9.2580 1.0776 Frc consts -- 2.1658 17.6954 4.5049 IR Inten -- 1.0901 0.6448 1.3127 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 3 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 4 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 5 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 6 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 7 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.15 -0.05 0.37 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 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 11 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 12 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.37 13 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.36 14 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 15 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 16 1 -0.45 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 34 35 36 A A A Frequencies -- 2665.6093 2678.0259 2686.5513 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6340 IR Inten -- 26.4865 10.3738 77.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 -0.01 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 -0.01 0.01 0.02 5 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 0.03 0.04 6 6 0.01 -0.01 0.02 0.01 -0.02 0.04 0.02 -0.03 0.04 7 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 -0.08 0.02 -0.17 8 1 -0.35 -0.03 0.22 0.28 0.03 -0.17 0.21 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 1 -0.35 0.03 0.21 -0.28 0.03 0.17 0.20 -0.02 -0.13 11 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 -0.25 -0.42 -0.11 12 1 -0.01 0.01 -0.23 0.02 -0.03 0.39 -0.02 0.03 -0.39 13 1 -0.01 -0.01 -0.24 -0.02 -0.03 -0.39 -0.02 -0.03 -0.39 14 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 -0.25 0.42 -0.11 15 1 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 16 1 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 37 38 39 A A A Frequencies -- 2738.6636 2740.1040 2743.7193 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6406 4.6335 IR Inten -- 57.6422 2.5248 25.2827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 7 1 0.15 -0.06 0.44 -0.15 0.06 -0.44 0.01 0.00 0.04 8 1 0.41 0.05 -0.30 -0.41 -0.05 0.29 0.00 0.00 0.00 9 1 0.15 0.06 0.44 0.15 0.06 0.45 -0.01 0.00 -0.04 10 1 0.41 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 11 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 13 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.46 14 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.26 0.44 -0.15 15 1 -0.04 -0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 16 1 -0.04 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 40 41 42 A A A Frequencies -- 2745.8412 2747.7444 2759.6083 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7373 4.6933 4.8328 IR Inten -- 83.4629 25.5575 48.9279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 3 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 5 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 8 1 -0.04 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 1 -0.04 0.00 0.03 0.05 0.00 -0.04 -0.08 0.01 0.05 11 1 -0.07 -0.11 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 12 1 0.01 0.00 0.16 0.04 -0.01 0.51 0.00 0.00 0.02 13 1 0.01 0.00 0.16 0.04 0.01 0.51 0.00 0.00 -0.02 14 1 -0.07 0.11 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 15 1 -0.36 -0.57 -0.03 0.11 0.17 0.01 0.37 0.59 0.03 16 1 -0.36 0.57 -0.03 0.11 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07499 397.39926 709.19372 X 1.00000 0.00011 0.00247 Y -0.00011 1.00000 0.00000 Z -0.00247 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): 4.71120 4.54138 2.54478 Zero-point vibrational energy 356542.1 (Joules/Mol) 85.21561 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.73 350.58 493.96 675.47 690.76 (Kelvin) 967.11 1099.19 1159.91 1321.57 1336.88 1355.97 1382.23 1431.65 1478.92 1541.93 1595.46 1614.67 1663.44 1681.59 1704.19 1716.91 1763.93 1824.62 1826.87 1846.70 1854.60 1860.72 1882.18 1904.68 1934.91 1948.57 2591.43 3832.45 3835.21 3853.08 3865.34 3940.32 3942.39 3947.60 3950.65 3953.39 3970.46 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 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 9.629 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724929D-49 -49.139705 -113.148351 Total V=0 0.210717D+14 13.323700 30.678953 Vib (Bot) 0.210870D-61 -61.675986 -142.014206 Vib (Bot) 1 0.171236D+01 0.233595 0.537871 Vib (Bot) 2 0.803366D+00 -0.095087 -0.218945 Vib (Bot) 3 0.539719D+00 -0.267833 -0.616707 Vib (Bot) 4 0.359443D+00 -0.444369 -1.023199 Vib (Bot) 5 0.348327D+00 -0.458013 -1.054614 Vib (V=0) 0.612940D+01 0.787418 1.813098 Vib (V=0) 1 0.228386D+01 0.358670 0.825869 Vib (V=0) 2 0.144625D+01 0.160245 0.368977 Vib (V=0) 3 0.123573D+01 0.091923 0.211661 Vib (V=0) 4 0.111579D+01 0.047583 0.109564 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117621D+06 5.070484 11.675222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001982 -0.000016398 0.000005283 2 6 -0.000010406 0.000009136 -0.000002198 3 6 0.000006529 0.000010032 0.000000086 4 6 -0.000009993 -0.000001909 0.000017632 5 6 -0.000003339 -0.000001198 0.000004402 6 6 0.000010389 0.000013591 -0.000010620 7 1 -0.000004238 0.000005210 -0.000004443 8 1 0.000003224 0.000001822 -0.000000116 9 1 -0.000000192 0.000003904 -0.000007192 10 1 0.000005815 0.000002529 -0.000010016 11 1 -0.000001295 -0.000005498 0.000000207 12 1 0.000001071 -0.000000802 0.000001334 13 1 0.000000637 -0.000001918 0.000005641 14 1 0.000002100 -0.000005285 0.000000117 15 1 -0.000001800 -0.000006610 -0.000004659 16 1 0.000003479 -0.000006607 0.000004543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017632 RMS 0.000006499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010589 RMS 0.000003232 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04497 0.05968 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09506 0.10803 0.10837 0.14154 0.15159 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27978 0.32126 0.36330 0.36526 0.38198 Eigenvalues --- 0.43745 0.71700 Angle between quadratic step and forces= 72.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012451 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 2.83620 0.00000 0.00000 -0.00003 -0.00003 2.83618 R2 2.90477 0.00001 0.00000 0.00003 0.00003 2.90481 R3 2.09849 0.00001 0.00000 0.00002 0.00002 2.09851 R4 2.09359 0.00000 0.00000 -0.00001 -0.00001 2.09358 R5 2.52648 0.00001 0.00000 0.00001 0.00001 2.52649 R6 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R7 2.83619 0.00000 0.00000 -0.00002 -0.00002 2.83618 R8 2.05695 0.00001 0.00000 0.00003 0.00003 2.05698 R9 2.90481 -0.00001 0.00000 -0.00001 -0.00001 2.90481 R10 2.09856 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R11 2.09353 0.00001 0.00000 0.00006 0.00006 2.09358 R12 2.90004 -0.00001 0.00000 -0.00004 -0.00004 2.90000 R13 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R14 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R15 2.09199 0.00001 0.00000 0.00003 0.00003 2.09202 R16 2.08767 -0.00001 0.00000 -0.00002 -0.00002 2.08765 A1 1.96373 0.00000 0.00000 0.00001 0.00001 1.96373 A2 1.89545 0.00000 0.00000 0.00008 0.00008 1.89553 A3 1.92054 0.00000 0.00000 -0.00001 -0.00001 1.92053 A4 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91684 A5 1.91464 0.00000 0.00000 -0.00004 -0.00004 1.91460 A6 1.84902 0.00000 0.00000 -0.00001 -0.00001 1.84901 A7 2.15384 0.00000 0.00000 0.00000 0.00000 2.15385 A8 2.00580 0.00000 0.00000 0.00002 0.00002 2.00583 A9 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A10 2.15382 0.00000 0.00000 0.00003 0.00003 2.15385 A11 2.12341 0.00000 0.00000 -0.00001 -0.00001 2.12340 A12 2.00584 0.00000 0.00000 -0.00002 -0.00002 2.00583 A13 1.96372 0.00000 0.00000 0.00002 0.00002 1.96373 A14 1.89544 0.00000 0.00000 0.00009 0.00009 1.89553 A15 1.92060 0.00000 0.00000 -0.00006 -0.00006 1.92053 A16 1.91683 0.00000 0.00000 0.00001 0.00001 1.91684 A17 1.91468 0.00000 0.00000 -0.00008 -0.00008 1.91460 A18 1.84897 0.00000 0.00000 0.00003 0.00003 1.84901 A19 1.93517 0.00000 0.00000 0.00004 0.00004 1.93521 A20 1.92151 0.00000 0.00000 -0.00004 -0.00004 1.92148 A21 1.91185 0.00000 0.00000 -0.00001 -0.00001 1.91183 A22 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A23 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A24 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 A25 1.93516 0.00000 0.00000 0.00005 0.00005 1.93521 A26 1.91187 0.00000 0.00000 -0.00004 -0.00004 1.91183 A27 1.92150 0.00000 0.00000 -0.00002 -0.00002 1.92148 A28 1.91304 0.00000 0.00000 -0.00002 -0.00002 1.91302 A29 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A30 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 D1 -0.27815 0.00000 0.00000 0.00022 0.00022 -0.27793 D2 2.87954 0.00000 0.00000 0.00016 0.00016 2.87970 D3 1.84763 0.00000 0.00000 0.00025 0.00025 1.84788 D4 -1.27787 0.00000 0.00000 0.00019 0.00019 -1.27768 D5 -2.41892 0.00000 0.00000 0.00027 0.00027 -2.41865 D6 0.73877 0.00000 0.00000 0.00021 0.00021 0.73898 D7 0.77181 0.00000 0.00000 -0.00013 -0.00013 0.77168 D8 -1.34176 0.00000 0.00000 -0.00011 -0.00011 -1.34187 D9 2.90641 0.00000 0.00000 -0.00009 -0.00009 2.90631 D10 -1.34176 0.00000 0.00000 -0.00022 -0.00022 -1.34198 D11 2.82786 0.00000 0.00000 -0.00020 -0.00020 2.82766 D12 0.79284 0.00000 0.00000 -0.00018 -0.00018 0.79266 D13 2.91590 0.00000 0.00000 -0.00017 -0.00017 2.91573 D14 0.80233 0.00000 0.00000 -0.00015 -0.00015 0.80218 D15 -1.23269 0.00000 0.00000 -0.00013 -0.00013 -1.23282 D16 0.02598 0.00000 0.00000 -0.00028 -0.00028 0.02570 D17 -3.13271 0.00000 0.00000 -0.00026 -0.00026 -3.13297 D18 -3.13275 0.00000 0.00000 -0.00022 -0.00022 -3.13297 D19 -0.00826 0.00000 0.00000 -0.00020 -0.00020 -0.00846 D20 -0.27818 0.00000 0.00000 0.00025 0.00025 -0.27793 D21 1.84754 0.00000 0.00000 0.00034 0.00034 1.84788 D22 -2.41904 0.00000 0.00000 0.00040 0.00040 -2.41865 D23 2.87947 0.00000 0.00000 0.00023 0.00023 2.87970 D24 -1.27800 0.00000 0.00000 0.00032 0.00032 -1.27768 D25 0.73860 0.00000 0.00000 0.00038 0.00038 0.73898 D26 0.77185 0.00000 0.00000 -0.00017 -0.00017 0.77168 D27 2.90650 0.00000 0.00000 -0.00018 -0.00018 2.90631 D28 -1.34167 0.00000 0.00000 -0.00020 -0.00020 -1.34187 D29 -1.34168 0.00000 0.00000 -0.00030 -0.00030 -1.34198 D30 0.79297 0.00000 0.00000 -0.00031 -0.00031 0.79266 D31 2.82799 0.00000 0.00000 -0.00033 -0.00033 2.82766 D32 2.91603 0.00000 0.00000 -0.00030 -0.00030 2.91573 D33 -1.23251 0.00000 0.00000 -0.00031 -0.00031 -1.23282 D34 0.80251 0.00000 0.00000 -0.00033 -0.00033 0.80218 D35 -1.03538 0.00000 0.00000 0.00012 0.00012 -1.03526 D36 1.07750 0.00000 0.00000 0.00009 0.00009 1.07759 D37 3.11503 0.00000 0.00000 0.00010 0.00010 3.11513 D38 3.11499 0.00000 0.00000 0.00014 0.00014 3.11513 D39 -1.05532 0.00000 0.00000 0.00012 0.00012 -1.05520 D40 0.98222 0.00000 0.00000 0.00013 0.00013 0.98235 D41 1.07745 0.00000 0.00000 0.00013 0.00013 1.07759 D42 -3.09285 0.00000 0.00000 0.00010 0.00010 -3.09275 D43 -1.05532 0.00000 0.00000 0.00011 0.00011 -1.05520 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-6.696381D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5009 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5371 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1105 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1079 -DE/DX = 0.0 ! ! R5 R(2,3) 1.337 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0885 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5372 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1105 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1078 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5346 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1047 -DE/DX = 0.0 ! ! R14 R(5,12) 1.107 -DE/DX = 0.0 ! ! R15 R(6,13) 1.107 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5133 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6014 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.039 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.8282 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.7007 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.9411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.4061 -DE/DX = 0.0 ! ! A8 A(1,2,15) 114.9241 -DE/DX = 0.0 ! ! A9 A(3,2,15) 121.6632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4046 -DE/DX = 0.0 ! ! A11 A(2,3,16) 121.6626 -DE/DX = 0.0 ! ! A12 A(4,3,16) 114.9263 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.5127 -DE/DX = 0.0 ! ! A14 A(3,4,9) 108.6008 -DE/DX = 0.0 ! ! A15 A(3,4,10) 110.042 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.8263 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.7033 -DE/DX = 0.0 ! ! A18 A(9,4,10) 105.9383 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.877 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.0946 -DE/DX = 0.0 ! ! A21 A(4,5,12) 109.5408 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.2749 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.6075 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.34 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8764 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.5421 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.0936 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.6092 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.2736 -DE/DX = 0.0 ! ! A30 A(13,6,14) 106.3398 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9366 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 164.9854 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 105.8612 -DE/DX = 0.0 ! ! D4 D(7,1,2,15) -73.2168 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -138.5938 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 42.3282 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.2213 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -76.8772 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 166.5249 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -76.8773 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 162.0242 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 45.4264 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 167.0686 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 45.9701 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -70.6278 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.4888 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -179.4911 -DE/DX = 0.0 ! ! D18 D(15,2,3,4) -179.4936 -DE/DX = 0.0 ! ! D19 D(15,2,3,16) -0.4735 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -15.9385 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 105.8561 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -138.6009 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 164.9812 -DE/DX = 0.0 ! ! D24 D(16,3,4,9) -73.2242 -DE/DX = 0.0 ! ! D25 D(16,3,4,10) 42.3189 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 44.2236 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 166.5299 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -76.8722 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -76.8725 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 45.4338 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) 162.0317 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 167.0762 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -70.6174 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) 45.9804 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -59.3229 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 61.7361 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 178.4784 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 178.4758 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -60.4652 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 56.277 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 61.7336 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) -177.2075 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -60.4652 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RPM6|ZDO|C6H10|MK2815|03-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.492941398,-0.0665195451,-0.4621966119|C,-0.6 81511251,-1.3289596964,-0.4819789514|C,0.6332698673,-1.3627486565,-0.2 41859918|C,1.4411393513,-0.1467694725,0.1064033512|C,0.7048653105,1.16 24245493,-0.2203607484|C,-0.7602146926,1.0932929312,0.2311596847|H,-1. 7371254562,0.2140448326,-1.5085293888|H,-2.464311233,-0.2473986901,0.0 389231247|H,1.6848931403,-0.1816474362,1.1892681985|H,2.4128420845,-0. 1715050632,-0.4251082358|H,1.2145031956,2.0152658021,0.2627391894|H,0. 7491798682,1.350016539,-1.3105006689|H,-0.8046349789,0.9559747327,1.32 8744637|H,-1.2724271959,2.0482795006,0.0164296442|H,-1.2414110137,-2.2 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 16:00:48 2017.