Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631G d.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- cyclohexadiene2_631Gd --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13845 1.43034 -0.07036 C 1.22552 0.78025 0.14057 C 1.22552 -0.78025 -0.14056 C -0.13845 -1.43034 0.07036 C -1.28257 -0.73362 0.07036 C -1.28257 0.73362 -0.07037 H -0.15763 2.51886 -0.15073 H 2.02627 1.30311 -0.50843 H 1.54441 -1.00194 -1.23127 H -0.15763 -2.51886 0.15072 H -2.24004 -1.2494 0.16081 H -2.24004 1.2494 -0.16083 H 2.02626 -1.30311 0.50845 H 1.5444 1.00193 1.23129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5256 estimate D2E/DX2 ! ! R2 R(1,6) 1.3396 estimate D2E/DX2 ! ! R3 R(1,7) 1.0916 estimate D2E/DX2 ! ! R4 R(2,3) 1.5856 estimate D2E/DX2 ! ! R5 R(2,8) 1.1558 estimate D2E/DX2 ! ! R6 R(2,14) 1.1578 estimate D2E/DX2 ! ! R7 R(3,4) 1.5256 estimate D2E/DX2 ! ! R8 R(3,9) 1.1578 estimate D2E/DX2 ! ! R9 R(3,13) 1.1558 estimate D2E/DX2 ! ! R10 R(4,5) 1.3396 estimate D2E/DX2 ! ! R11 R(4,10) 1.0916 estimate D2E/DX2 ! ! R12 R(5,6) 1.474 estimate D2E/DX2 ! ! R13 R(5,11) 1.0913 estimate D2E/DX2 ! ! R14 R(6,12) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.8179 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.7937 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.2395 estimate D2E/DX2 ! ! A4 A(1,2,3) 113.2568 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.4268 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.1515 estimate D2E/DX2 ! ! A7 A(3,2,8) 110.2226 estimate D2E/DX2 ! ! A8 A(3,2,14) 110.8221 estimate D2E/DX2 ! ! A9 A(8,2,14) 104.5695 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.2569 estimate D2E/DX2 ! ! A11 A(2,3,9) 110.8222 estimate D2E/DX2 ! ! A12 A(2,3,13) 110.2225 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1515 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.4267 estimate D2E/DX2 ! ! A15 A(9,3,13) 104.5695 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.8179 estimate D2E/DX2 ! ! A17 A(3,4,10) 116.7936 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.2396 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.1804 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.2342 estimate D2E/DX2 ! ! A21 A(6,5,11) 118.5794 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.1804 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.2342 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.5794 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 19.9292 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 144.092 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -102.5879 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -164.5032 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -40.3403 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 72.9797 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -3.0607 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 176.0363 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.4807 estimate D2E/DX2 ! ! D10 D(7,1,6,12) 0.6163 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -26.6331 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 93.8215 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -150.9071 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -150.9072 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -30.4526 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 84.8188 estimate D2E/DX2 ! ! D17 D(14,2,3,4) 93.8214 estimate D2E/DX2 ! ! D18 D(14,2,3,9) -145.7239 estimate D2E/DX2 ! ! D19 D(14,2,3,13) -30.4526 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 19.929 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -164.5034 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -102.5882 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 72.9793 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 144.0918 estimate D2E/DX2 ! ! D25 D(13,3,4,10) -40.3407 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -3.0605 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 176.0364 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -178.4805 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.6164 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -6.6563 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 174.2321 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 174.2323 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -4.8793 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138450 1.430340 -0.070361 2 6 0 1.225517 0.780246 0.140570 3 6 0 1.225517 -0.780246 -0.140560 4 6 0 -0.138451 -1.430340 0.070358 5 6 0 -1.282568 -0.733619 0.070364 6 6 0 -1.282567 0.733619 -0.070373 7 1 0 -0.157626 2.518858 -0.150730 8 1 0 2.026268 1.303107 -0.508428 9 1 0 1.544414 -1.001935 -1.231274 10 1 0 -0.157626 -2.518858 0.150722 11 1 0 -2.240039 -1.249396 0.160814 12 1 0 -2.240039 1.249396 -0.160831 13 1 0 2.026258 -1.303106 0.508445 14 1 0 1.544404 1.001934 1.231291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525621 0.000000 3 C 2.598466 1.585613 0.000000 4 C 2.864139 2.598467 1.525620 0.000000 5 C 2.451842 2.930394 2.517370 1.339561 0.000000 6 C 1.339561 2.517371 2.930392 2.451841 1.473972 7 H 1.091649 2.240695 3.577328 3.955428 3.448621 8 H 2.212260 1.155761 2.262054 3.534506 3.928314 9 H 3.177375 2.271524 1.157799 2.170210 3.123793 10 H 3.955428 3.577328 2.240692 1.091649 2.111642 11 H 3.413371 4.016209 3.510129 2.111302 1.091310 12 H 2.111303 3.510131 4.016209 3.413372 2.214170 13 H 3.534502 2.262051 1.155758 2.212255 3.385936 14 H 2.170214 1.157803 2.271526 3.177377 3.514494 6 7 8 9 10 6 C 0.000000 7 H 2.111641 0.000000 8 H 3.385941 2.524954 0.000000 9 H 3.514493 4.057154 2.463312 0.000000 10 H 3.448620 5.046727 4.450987 2.666066 0.000000 11 H 2.214170 4.316624 5.016426 4.039954 2.438868 12 H 1.091312 2.438869 4.280781 4.531713 4.316625 13 H 3.928308 4.450985 2.797566 1.830164 2.524949 14 H 3.123794 2.666073 1.830169 3.174857 4.057156 11 12 13 14 11 H 0.000000 12 H 2.519408 0.000000 13 H 4.280774 5.016422 0.000000 14 H 4.531712 4.039957 2.463311 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138437 1.430948 -0.056707 2 6 0 1.225525 0.778857 0.148005 3 6 0 1.225509 -0.778881 -0.148004 4 6 0 -0.138464 -1.430945 0.056705 5 6 0 -1.282575 -0.734245 0.063365 6 6 0 -1.282560 0.734269 -0.063364 7 1 0 -0.157603 2.520183 -0.126685 8 1 0 2.026278 1.307881 -0.495977 9 1 0 1.544400 -0.990154 -1.240786 10 1 0 -0.157649 -2.520180 0.126678 11 1 0 -2.240050 -1.250853 0.148892 12 1 0 -2.240028 1.250895 -0.148891 13 1 0 2.026248 -1.307918 0.495978 14 1 0 1.544418 0.990123 1.240790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9355174 4.8810019 2.5629537 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.3029181714 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.29D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.409530156 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20262 -10.20247 -10.18379 -10.18379 -10.18028 Alpha occ. eigenvalues -- -10.17997 -0.82272 -0.73434 -0.72669 -0.60945 Alpha occ. eigenvalues -- -0.57988 -0.49607 -0.47122 -0.43090 -0.41549 Alpha occ. eigenvalues -- -0.40803 -0.38028 -0.35739 -0.32843 -0.31225 Alpha occ. eigenvalues -- -0.30129 -0.20509 Alpha virt. eigenvalues -- -0.01782 0.08304 0.09725 0.12296 0.12939 Alpha virt. eigenvalues -- 0.14001 0.15868 0.16687 0.19044 0.20597 Alpha virt. eigenvalues -- 0.22325 0.25610 0.25645 0.34193 0.42312 Alpha virt. eigenvalues -- 0.48923 0.50367 0.52410 0.54274 0.58217 Alpha virt. eigenvalues -- 0.59175 0.60769 0.60976 0.63377 0.64288 Alpha virt. eigenvalues -- 0.65706 0.67185 0.70081 0.73214 0.74947 Alpha virt. eigenvalues -- 0.81759 0.83127 0.85035 0.85668 0.87842 Alpha virt. eigenvalues -- 0.88953 0.90071 0.90889 0.92866 0.96122 Alpha virt. eigenvalues -- 1.02572 1.07049 1.09622 1.17474 1.21757 Alpha virt. eigenvalues -- 1.33647 1.34966 1.41705 1.50411 1.51238 Alpha virt. eigenvalues -- 1.53870 1.63973 1.69408 1.74243 1.82132 Alpha virt. eigenvalues -- 1.83535 1.87404 1.90839 1.94534 1.99883 Alpha virt. eigenvalues -- 2.01380 2.05635 2.14656 2.15309 2.18023 Alpha virt. eigenvalues -- 2.22371 2.33020 2.33531 2.34354 2.49268 Alpha virt. eigenvalues -- 2.50677 2.56986 2.61482 2.65437 2.67241 Alpha virt. eigenvalues -- 2.72220 2.95433 3.18213 4.06886 4.14318 Alpha virt. eigenvalues -- 4.16145 4.34954 4.38416 4.61485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919811 0.364574 -0.026657 -0.032963 -0.031931 0.669609 2 C 0.364574 5.058546 0.343595 -0.026657 -0.027522 -0.028987 3 C -0.026657 0.343595 5.058545 0.364574 -0.028987 -0.027522 4 C -0.032963 -0.026657 0.364574 4.919811 0.669609 -0.031931 5 C -0.031931 -0.027522 -0.028987 0.669609 4.825067 0.426755 6 C 0.669609 -0.028987 -0.027522 -0.031931 0.426755 4.825068 7 H 0.359747 -0.052187 0.003742 0.000150 0.005336 -0.035707 8 H -0.029814 0.358335 -0.029331 0.002659 0.000609 0.001753 9 H 0.000897 -0.030180 0.355866 -0.039860 -0.005059 0.002346 10 H 0.000150 0.003742 -0.052187 0.359747 -0.035707 0.005336 11 H 0.005856 -0.000076 0.006154 -0.049738 0.361079 -0.047129 12 H -0.049738 0.006154 -0.000076 0.005856 -0.047129 0.361079 13 H 0.002659 -0.029331 0.358336 -0.029814 0.001753 0.000609 14 H -0.039860 0.355866 -0.030180 0.000897 0.002346 -0.005059 7 8 9 10 11 12 1 C 0.359747 -0.029814 0.000897 0.000150 0.005856 -0.049738 2 C -0.052187 0.358335 -0.030180 0.003742 -0.000076 0.006154 3 C 0.003742 -0.029331 0.355866 -0.052187 0.006154 -0.000076 4 C 0.000150 0.002659 -0.039860 0.359747 -0.049738 0.005856 5 C 0.005336 0.000609 -0.005059 -0.035707 0.361079 -0.047129 6 C -0.035707 0.001753 0.002346 0.005336 -0.047129 0.361079 7 H 0.603703 -0.002729 -0.000086 0.000010 -0.000159 -0.008521 8 H -0.002729 0.607857 -0.007969 -0.000102 0.000008 -0.000134 9 H -0.000086 -0.007969 0.614199 0.001460 -0.000178 0.000009 10 H 0.000010 -0.000102 0.001460 0.603703 -0.008521 -0.000159 11 H -0.000159 0.000008 -0.000178 -0.008521 0.614682 -0.005174 12 H -0.008521 -0.000134 0.000009 -0.000159 -0.005174 0.614682 13 H -0.000102 0.001764 -0.037356 -0.002729 -0.000134 0.000008 14 H 0.001460 -0.037356 0.004589 -0.000086 0.000009 -0.000178 13 14 1 C 0.002659 -0.039860 2 C -0.029331 0.355866 3 C 0.358336 -0.030180 4 C -0.029814 0.000897 5 C 0.001753 0.002346 6 C 0.000609 -0.005059 7 H -0.000102 0.001460 8 H 0.001764 -0.037356 9 H -0.037356 0.004589 10 H -0.002729 -0.000086 11 H -0.000134 0.000009 12 H 0.000008 -0.000178 13 H 0.607856 -0.007969 14 H -0.007969 0.614200 Mulliken charges: 1 1 C -0.112340 2 C -0.295871 3 C -0.295871 4 C -0.112340 5 C -0.116221 6 C -0.116221 7 H 0.125342 8 H 0.134449 9 H 0.141321 10 H 0.125342 11 H 0.123321 12 H 0.123321 13 H 0.134450 14 H 0.141320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013002 2 C -0.020102 3 C -0.020101 4 C 0.013001 5 C 0.007100 6 C 0.007100 Electronic spatial extent (au): = 525.0866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3433 Y= 0.0000 Z= 0.0000 Tot= 0.3433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4367 YY= -34.5783 ZZ= -38.8073 XY= 0.0000 XZ= 0.0000 YZ= -0.1447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5041 YY= 1.3625 ZZ= -2.8666 XY= 0.0000 XZ= 0.0000 YZ= -0.1447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.4326 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2944 XXY= 0.0000 XXZ= 0.0000 XZZ= 3.0171 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.2892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.4532 YYYY= -308.9302 ZZZZ= -58.3530 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= -2.7863 ZZZX= 0.0000 ZZZY= 1.8404 XXYY= -106.7879 XXZZ= -66.8386 YYZZ= -68.4735 XXYZ= -2.2826 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.153029181714D+02 E-N=-9.700628314954D+02 KE= 2.306701692627D+02 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 0.010247883 0.002070430 0.000391257 2 6 0.019256823 0.005833103 0.005102146 3 6 0.019256203 -0.005832249 -0.005101352 4 6 0.010247559 -0.002070107 -0.000391131 5 6 -0.002225413 0.005119872 0.000293789 6 6 -0.002226388 -0.005119610 -0.000293904 7 1 0.000159984 -0.002121752 0.000040730 8 1 -0.022192395 -0.015118662 0.017636261 9 1 -0.007379082 0.008027627 0.027486466 10 1 0.000159810 0.002121495 -0.000040582 11 1 0.002132170 0.001623748 0.000374937 12 1 0.002133116 -0.001624114 -0.000374867 13 1 -0.022191024 0.015117995 -0.017635640 14 1 -0.007379246 -0.008027775 -0.027488111 ------------------------------------------------------------------- Cartesian Forces: Max 0.027488111 RMS 0.010888904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032119185 RMS 0.007976283 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00395 0.01046 0.01258 0.01467 0.01921 Eigenvalues --- 0.01949 0.02317 0.03581 0.03616 0.05280 Eigenvalues --- 0.05642 0.09466 0.09533 0.09681 0.12219 Eigenvalues --- 0.15953 0.15954 0.15998 0.15999 0.21273 Eigenvalues --- 0.21372 0.22001 0.24503 0.28021 0.28021 Eigenvalues --- 0.28198 0.28198 0.28969 0.29495 0.34444 Eigenvalues --- 0.34623 0.34623 0.34661 0.34662 0.54433 Eigenvalues --- 0.56231 RFO step: Lambda=-1.56342317D-02 EMin= 3.95459470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03819602 RMS(Int)= 0.00041861 Iteration 2 RMS(Cart)= 0.00048314 RMS(Int)= 0.00008799 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00008799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88301 -0.00991 0.00000 -0.03196 -0.03191 2.85109 R2 2.53140 0.00080 0.00000 0.00169 0.00165 2.53305 R3 2.06292 -0.00212 0.00000 -0.00586 -0.00586 2.05706 R4 2.99637 -0.01921 0.00000 -0.07428 -0.07422 2.92215 R5 2.18407 -0.03212 0.00000 -0.10792 -0.10792 2.07615 R6 2.18793 -0.02946 0.00000 -0.09959 -0.09959 2.08834 R7 2.88300 -0.00991 0.00000 -0.03195 -0.03191 2.85109 R8 2.18792 -0.02946 0.00000 -0.09959 -0.09959 2.08834 R9 2.18407 -0.03212 0.00000 -0.10792 -0.10792 2.07615 R10 2.53140 0.00080 0.00000 0.00169 0.00165 2.53305 R11 2.06292 -0.00212 0.00000 -0.00586 -0.00586 2.05706 R12 2.78540 -0.00526 0.00000 -0.01334 -0.01342 2.77198 R13 2.06228 -0.00261 0.00000 -0.00720 -0.00720 2.05508 R14 2.06228 -0.00261 0.00000 -0.00720 -0.00720 2.05508 A1 2.14358 -0.00291 0.00000 -0.01406 -0.01407 2.12951 A2 2.03843 0.00139 0.00000 0.00659 0.00660 2.04503 A3 2.09858 0.00153 0.00000 0.00760 0.00761 2.10618 A4 1.97670 0.00366 0.00000 0.01208 0.01209 1.98879 A5 1.92731 -0.00146 0.00000 -0.00512 -0.00516 1.92215 A6 1.87015 0.00096 0.00000 0.01599 0.01616 1.88630 A7 1.92375 -0.00150 0.00000 -0.01055 -0.01052 1.91322 A8 1.93421 -0.00291 0.00000 -0.01666 -0.01685 1.91736 A9 1.82508 0.00106 0.00000 0.00411 0.00398 1.82906 A10 1.97671 0.00366 0.00000 0.01207 0.01208 1.98879 A11 1.93421 -0.00291 0.00000 -0.01666 -0.01685 1.91736 A12 1.92375 -0.00150 0.00000 -0.01055 -0.01052 1.91322 A13 1.87015 0.00096 0.00000 0.01599 0.01616 1.88631 A14 1.92731 -0.00146 0.00000 -0.00512 -0.00516 1.92215 A15 1.82508 0.00106 0.00000 0.00411 0.00398 1.82906 A16 2.14358 -0.00291 0.00000 -0.01406 -0.01407 2.12951 A17 2.03843 0.00139 0.00000 0.00660 0.00660 2.04503 A18 2.09858 0.00153 0.00000 0.00759 0.00761 2.10618 A19 2.11500 -0.00080 0.00000 -0.00302 -0.00317 2.11183 A20 2.09848 0.00080 0.00000 0.00372 0.00379 2.10227 A21 2.06960 0.00000 0.00000 -0.00078 -0.00071 2.06889 A22 2.11500 -0.00080 0.00000 -0.00302 -0.00317 2.11183 A23 2.09848 0.00080 0.00000 0.00372 0.00379 2.10227 A24 2.06960 0.00000 0.00000 -0.00078 -0.00071 2.06889 D1 0.34783 0.00006 0.00000 0.01256 0.01249 0.36033 D2 2.51488 -0.00032 0.00000 0.00367 0.00356 2.51844 D3 -1.79050 0.00071 0.00000 0.01457 0.01439 -1.77610 D4 -2.87112 0.00029 0.00000 0.01491 0.01495 -2.85618 D5 -0.70407 -0.00009 0.00000 0.00602 0.00601 -0.69807 D6 1.27374 0.00094 0.00000 0.01693 0.01685 1.29058 D7 -0.05342 0.00078 0.00000 0.01201 0.01205 -0.04137 D8 3.07241 0.00065 0.00000 0.00599 0.00609 3.07850 D9 -3.11508 0.00056 0.00000 0.00966 0.00960 -3.10548 D10 0.01076 0.00043 0.00000 0.00364 0.00364 0.01440 D11 -0.46484 -0.00168 0.00000 -0.02867 -0.02881 -0.49365 D12 1.63749 0.00000 0.00000 -0.01169 -0.01185 1.62565 D13 -2.63383 -0.00131 0.00000 -0.02272 -0.02275 -2.65658 D14 -2.63383 -0.00131 0.00000 -0.02272 -0.02275 -2.65658 D15 -0.53150 0.00037 0.00000 -0.00574 -0.00579 -0.53729 D16 1.48037 -0.00093 0.00000 -0.01677 -0.01669 1.46368 D17 1.63749 0.00000 0.00000 -0.01169 -0.01185 1.62564 D18 -2.54336 0.00168 0.00000 0.00529 0.00511 -2.53825 D19 -0.53150 0.00037 0.00000 -0.00574 -0.00579 -0.53729 D20 0.34783 0.00006 0.00000 0.01256 0.01250 0.36032 D21 -2.87113 0.00029 0.00000 0.01491 0.01495 -2.85618 D22 -1.79050 0.00071 0.00000 0.01458 0.01440 -1.77611 D23 1.27373 0.00094 0.00000 0.01693 0.01685 1.29058 D24 2.51488 -0.00032 0.00000 0.00367 0.00356 2.51843 D25 -0.70408 -0.00009 0.00000 0.00602 0.00601 -0.69807 D26 -0.05342 0.00078 0.00000 0.01200 0.01204 -0.04137 D27 3.07241 0.00065 0.00000 0.00599 0.00608 3.07850 D28 -3.11507 0.00055 0.00000 0.00966 0.00960 -3.10547 D29 0.01076 0.00043 0.00000 0.00364 0.00364 0.01440 D30 -0.11617 -0.00018 0.00000 -0.02141 -0.02125 -0.13742 D31 3.04092 -0.00006 0.00000 -0.01553 -0.01544 3.02548 D32 3.04093 -0.00006 0.00000 -0.01553 -0.01544 3.02548 D33 -0.08516 0.00005 0.00000 -0.00965 -0.00963 -0.09479 Item Value Threshold Converged? Maximum Force 0.032119 0.000450 NO RMS Force 0.007976 0.000300 NO Maximum Displacement 0.107830 0.001800 NO RMS Displacement 0.038130 0.001200 NO Predicted change in Energy=-8.280106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122480 1.424025 -0.074454 2 6 0 1.214570 0.759794 0.143190 3 6 0 1.214571 -0.759794 -0.143180 4 6 0 -0.122482 -1.424025 0.074452 5 6 0 -1.268760 -0.729194 0.078751 6 6 0 -1.268759 0.729194 -0.078760 7 1 0 -0.130620 2.509319 -0.158150 8 1 0 1.984459 1.250380 -0.468064 9 1 0 1.523398 -0.944874 -1.187984 10 1 0 -0.130621 -2.509320 0.158145 11 1 0 -2.223053 -1.240882 0.179538 12 1 0 -2.223052 1.240882 -0.179556 13 1 0 1.984454 -1.250380 0.468083 14 1 0 1.523386 0.944873 1.187998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508734 0.000000 3 C 2.561542 1.546335 0.000000 4 C 2.851941 2.561542 1.508734 0.000000 5 C 2.444132 2.896232 2.493416 1.340434 0.000000 6 C 1.340434 2.493415 2.896232 2.444131 1.466869 7 H 1.088547 2.227371 3.535090 3.940225 3.440850 8 H 2.150413 1.098652 2.176942 3.447603 3.847226 9 H 3.092013 2.184786 1.105099 2.128908 3.073642 10 H 3.940225 3.535090 2.227371 1.088547 2.114358 11 H 3.402742 3.977597 3.486095 2.111158 1.087502 12 H 2.111158 3.486094 3.977597 3.402741 2.204222 13 H 3.447602 2.176941 1.098652 2.150413 3.317621 14 H 2.128908 1.105100 2.184786 3.092013 3.439332 6 7 8 9 10 6 C 0.000000 7 H 2.114358 0.000000 8 H 3.317622 2.480834 0.000000 9 H 3.439334 3.965827 2.355844 0.000000 10 H 3.440850 5.028596 4.359018 2.644869 0.000000 11 H 2.204222 4.307705 4.932437 3.999204 2.446970 12 H 1.087502 2.446970 4.217401 4.453127 4.307705 13 H 3.847225 4.359018 2.670237 1.745985 2.480833 14 H 3.073640 2.644871 1.745985 3.035858 3.965827 11 12 13 14 11 H 0.000000 12 H 2.507609 0.000000 13 H 4.217400 4.932436 0.000000 14 H 4.453125 3.999203 2.355842 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126758 1.424986 -0.052994 2 6 0 1.210292 0.757548 0.154614 3 6 0 1.210289 -0.757553 -0.154614 4 6 0 -0.126764 -1.424985 0.052993 5 6 0 -1.273041 -0.730294 0.067762 6 6 0 -1.273037 0.730300 -0.067761 7 1 0 -0.134895 2.511417 -0.120332 8 1 0 1.980180 1.257284 -0.449184 9 1 0 1.519111 -0.926874 -1.202089 10 1 0 -0.134906 -2.511417 0.120328 11 1 0 -2.227335 -1.243441 0.160835 12 1 0 -2.227330 1.243451 -0.160834 13 1 0 1.980173 -1.257293 0.449186 14 1 0 1.519113 0.926867 1.202090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0433620 4.9980247 2.6182903 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9010333926 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.22D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002134 0.000000 -0.000004 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417921620 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0101 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 0.000873655 0.002183713 -0.000163878 2 6 0.002416266 0.000700386 0.002459582 3 6 0.002416187 -0.000700315 -0.002459420 4 6 0.000873720 -0.002183769 0.000163860 5 6 -0.000727146 0.000451675 -0.000051294 6 6 -0.000727366 -0.000451636 0.000051240 7 1 -0.000554589 -0.000111968 -0.000431575 8 1 -0.000622643 -0.000427847 0.000435486 9 1 -0.001283764 0.000463875 0.000876788 10 1 -0.000554643 0.000111968 0.000431646 11 1 -0.000101663 0.000164072 0.000523244 12 1 -0.000101629 -0.000164062 -0.000523250 13 1 -0.000622601 0.000427803 -0.000435539 14 1 -0.001283784 -0.000463894 -0.000876891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002459582 RMS 0.001043852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264889 RMS 0.000515768 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.39D-03 DEPred=-8.28D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3069D-01 Trust test= 1.01D+00 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.01038 0.01257 0.01467 0.01924 Eigenvalues --- 0.01950 0.02318 0.03546 0.03614 0.05314 Eigenvalues --- 0.05675 0.09581 0.09587 0.09713 0.12300 Eigenvalues --- 0.15941 0.15954 0.15996 0.15998 0.21216 Eigenvalues --- 0.21255 0.22001 0.24818 0.27840 0.28021 Eigenvalues --- 0.28198 0.28305 0.28959 0.30239 0.34507 Eigenvalues --- 0.34623 0.34623 0.34662 0.34682 0.54368 Eigenvalues --- 0.56228 RFO step: Lambda=-5.40016378D-04 EMin= 3.98427717D-03 Quartic linear search produced a step of 0.02463. Iteration 1 RMS(Cart)= 0.03859985 RMS(Int)= 0.00074152 Iteration 2 RMS(Cart)= 0.00090529 RMS(Int)= 0.00022417 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85109 0.00109 -0.00079 0.00340 0.00256 2.85366 R2 2.53305 0.00116 0.00004 0.00246 0.00259 2.53564 R3 2.05706 -0.00007 -0.00014 -0.00015 -0.00030 2.05676 R4 2.92215 0.00121 -0.00183 0.00434 0.00232 2.92447 R5 2.07615 -0.00087 -0.00266 -0.00180 -0.00446 2.07169 R6 2.08834 -0.00126 -0.00245 -0.00336 -0.00582 2.08252 R7 2.85109 0.00109 -0.00079 0.00340 0.00256 2.85366 R8 2.08834 -0.00126 -0.00245 -0.00336 -0.00582 2.08252 R9 2.07615 -0.00087 -0.00266 -0.00180 -0.00446 2.07169 R10 2.53305 0.00116 0.00004 0.00246 0.00259 2.53564 R11 2.05706 -0.00007 -0.00014 -0.00015 -0.00030 2.05676 R12 2.77198 0.00028 -0.00033 0.00229 0.00211 2.77409 R13 2.05508 0.00006 -0.00018 0.00026 0.00009 2.05517 R14 2.05508 0.00006 -0.00018 0.00026 0.00008 2.05517 A1 2.12951 -0.00064 -0.00035 -0.00803 -0.00888 2.12063 A2 2.04503 0.00095 0.00016 0.00810 0.00851 2.05354 A3 2.10618 -0.00030 0.00019 0.00007 0.00052 2.10670 A4 1.98879 0.00012 0.00030 -0.00970 -0.01029 1.97850 A5 1.92215 -0.00030 -0.00013 -0.00040 -0.00031 1.92184 A6 1.88630 -0.00004 0.00040 0.00001 0.00072 1.88703 A7 1.91322 -0.00017 -0.00026 0.00009 0.00014 1.91337 A8 1.91736 0.00009 -0.00041 0.00425 0.00398 1.92134 A9 1.82906 0.00032 0.00010 0.00723 0.00720 1.83626 A10 1.98879 0.00012 0.00030 -0.00970 -0.01029 1.97850 A11 1.91736 0.00009 -0.00041 0.00425 0.00398 1.92134 A12 1.91322 -0.00017 -0.00026 0.00009 0.00014 1.91337 A13 1.88631 -0.00004 0.00040 0.00001 0.00072 1.88703 A14 1.92215 -0.00030 -0.00013 -0.00040 -0.00031 1.92184 A15 1.82906 0.00032 0.00010 0.00723 0.00720 1.83626 A16 2.12951 -0.00064 -0.00035 -0.00803 -0.00888 2.12063 A17 2.04503 0.00095 0.00016 0.00810 0.00851 2.05354 A18 2.10618 -0.00030 0.00019 0.00007 0.00052 2.10670 A19 2.11183 0.00038 -0.00008 -0.00038 -0.00076 2.11107 A20 2.10227 -0.00003 0.00009 0.00114 0.00139 2.10366 A21 2.06889 -0.00035 -0.00002 -0.00083 -0.00069 2.06819 A22 2.11183 0.00038 -0.00008 -0.00038 -0.00076 2.11107 A23 2.10227 -0.00003 0.00009 0.00114 0.00139 2.10366 A24 2.06889 -0.00035 -0.00002 -0.00083 -0.00069 2.06819 D1 0.36033 0.00035 0.00031 0.05406 0.05419 0.41452 D2 2.51844 -0.00002 0.00009 0.04673 0.04665 2.56509 D3 -1.77610 0.00019 0.00035 0.05509 0.05543 -1.72068 D4 -2.85618 0.00043 0.00037 0.05624 0.05650 -2.79968 D5 -0.69807 0.00006 0.00015 0.04891 0.04896 -0.64911 D6 1.29058 0.00026 0.00041 0.05727 0.05774 1.34832 D7 -0.04137 0.00018 0.00030 0.00642 0.00668 -0.03470 D8 3.07850 0.00013 0.00015 0.00301 0.00317 3.08167 D9 -3.10548 0.00005 0.00024 0.00384 0.00398 -3.10150 D10 0.01440 0.00000 0.00009 0.00043 0.00047 0.01487 D11 -0.49365 -0.00075 -0.00071 -0.08143 -0.08211 -0.57576 D12 1.62565 -0.00065 -0.00029 -0.08500 -0.08538 1.54026 D13 -2.65658 -0.00031 -0.00056 -0.07390 -0.07440 -2.73098 D14 -2.65658 -0.00031 -0.00056 -0.07390 -0.07440 -2.73098 D15 -0.53729 -0.00021 -0.00014 -0.07748 -0.07767 -0.61496 D16 1.46368 0.00013 -0.00041 -0.06638 -0.06669 1.39699 D17 1.62564 -0.00065 -0.00029 -0.08500 -0.08538 1.54026 D18 -2.53825 -0.00055 0.00013 -0.08858 -0.08865 -2.62690 D19 -0.53729 -0.00021 -0.00014 -0.07748 -0.07767 -0.61496 D20 0.36032 0.00035 0.00031 0.05406 0.05419 0.41452 D21 -2.85618 0.00043 0.00037 0.05625 0.05650 -2.79968 D22 -1.77611 0.00019 0.00035 0.05509 0.05543 -1.72068 D23 1.29058 0.00026 0.00041 0.05728 0.05774 1.34831 D24 2.51843 -0.00002 0.00009 0.04673 0.04665 2.56508 D25 -0.69807 0.00006 0.00015 0.04892 0.04896 -0.64911 D26 -0.04137 0.00018 0.00030 0.00642 0.00668 -0.03469 D27 3.07850 0.00013 0.00015 0.00301 0.00317 3.08167 D28 -3.10547 0.00005 0.00024 0.00384 0.00398 -3.10149 D29 0.01440 0.00000 0.00009 0.00043 0.00047 0.01487 D30 -0.13742 -0.00047 -0.00052 -0.04043 -0.04089 -0.17831 D31 3.02548 -0.00043 -0.00038 -0.03710 -0.03747 2.98801 D32 3.02548 -0.00043 -0.00038 -0.03710 -0.03747 2.98801 D33 -0.09479 -0.00039 -0.00024 -0.03378 -0.03406 -0.12885 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.126100 0.001800 NO RMS Displacement 0.038713 0.001200 NO Predicted change in Energy=-3.135702D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115823 1.425173 -0.087476 2 6 0 1.213440 0.755471 0.167336 3 6 0 1.213441 -0.755472 -0.167326 4 6 0 -0.115824 -1.425173 0.087474 5 6 0 -1.261945 -0.727499 0.097413 6 6 0 -1.261944 0.727500 -0.097424 7 1 0 -0.123511 2.508193 -0.195197 8 1 0 2.004213 1.258607 -0.401336 9 1 0 1.476869 -0.908508 -1.226399 10 1 0 -0.123513 -2.508193 0.195194 11 1 0 -2.215729 -1.233652 0.227271 12 1 0 -2.215727 1.233652 -0.227289 13 1 0 2.004209 -1.258607 0.401353 14 1 0 1.476858 0.908507 1.226412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510089 0.000000 3 C 2.555099 1.547561 0.000000 4 C 2.855710 2.555099 1.510089 0.000000 5 C 2.445767 2.886455 2.489660 1.341805 0.000000 6 C 1.341805 2.489660 2.886455 2.445767 1.467986 7 H 1.088391 2.234032 3.526999 3.943517 3.442579 8 H 2.149606 1.096291 2.176372 3.454876 3.855017 9 H 3.046290 2.186486 1.102022 2.128351 3.047351 10 H 3.943517 3.526999 2.234032 1.088391 2.115764 11 H 3.402649 3.964771 3.484763 2.113250 1.087547 12 H 2.113250 3.484763 3.964771 3.402649 2.204824 13 H 3.454876 2.176372 1.096291 2.149606 3.322983 14 H 2.128351 1.102021 2.186485 3.046289 3.384109 6 7 8 9 10 6 C 0.000000 7 H 2.115764 0.000000 8 H 3.322983 2.476119 0.000000 9 H 3.384110 3.911322 2.378069 0.000000 10 H 3.442579 5.031553 4.367133 2.672291 0.000000 11 H 2.204824 4.307813 4.941094 3.981728 2.450071 12 H 1.087547 2.450071 4.223601 4.384329 4.307813 13 H 3.855017 4.367133 2.642098 1.746492 2.476119 14 H 3.047350 2.672292 1.746492 3.052512 3.911321 11 12 13 14 11 H 0.000000 12 H 2.508827 0.000000 13 H 4.223601 4.941094 0.000000 14 H 4.384327 3.981727 2.378068 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122911 1.426714 -0.057071 2 6 0 1.206355 0.751734 0.183399 3 6 0 1.206357 -0.751731 -0.183399 4 6 0 -0.122907 -1.426714 0.057071 5 6 0 -1.269028 -0.729413 0.081887 6 6 0 -1.269030 0.729409 -0.081886 7 1 0 -0.130601 2.511784 -0.141679 8 1 0 1.997124 1.266881 -0.374420 9 1 0 1.469780 -0.882153 -1.245495 10 1 0 -0.130594 -2.511784 0.141677 11 1 0 -2.222811 -1.238220 0.200927 12 1 0 -2.222815 1.238214 -0.200927 13 1 0 1.997127 -1.266875 0.374421 14 1 0 1.469777 0.882157 1.245496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0350532 5.0114993 2.6313472 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.0071951941 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.28D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002059 0.000000 -0.000002 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418402222 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0102 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 -0.000001819 0.000748544 -0.000356685 2 6 0.000238774 -0.000912418 -0.000181542 3 6 0.000238793 0.000912398 0.000181547 4 6 -0.000001799 -0.000748584 0.000356668 5 6 -0.000044312 0.000541214 -0.000575796 6 6 -0.000044348 -0.000541206 0.000575783 7 1 -0.000333748 -0.000128859 -0.000371137 8 1 0.000594214 -0.000038672 -0.000119680 9 1 -0.000364946 0.000723073 -0.000836938 10 1 -0.000333773 0.000128874 0.000371168 11 1 -0.000088149 0.000112732 0.000357617 12 1 -0.000088145 -0.000112730 -0.000357625 13 1 0.000594196 0.000038685 0.000119644 14 1 -0.000364939 -0.000723050 0.000836976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912418 RMS 0.000456486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103167 RMS 0.000334617 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -4.81D-04 DEPred=-3.14D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 8.4853D-01 9.3706D-01 Trust test= 1.53D+00 RLast= 3.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00114 0.01042 0.01238 0.01465 0.01907 Eigenvalues --- 0.01989 0.02320 0.03608 0.03719 0.05327 Eigenvalues --- 0.05700 0.09488 0.09568 0.10062 0.12207 Eigenvalues --- 0.15744 0.15956 0.15995 0.15997 0.20999 Eigenvalues --- 0.21036 0.22000 0.25850 0.28021 0.28186 Eigenvalues --- 0.28198 0.28930 0.29393 0.33734 0.34618 Eigenvalues --- 0.34623 0.34662 0.34677 0.37523 0.54311 Eigenvalues --- 0.56965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.18025430D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.03511 -2.03511 Iteration 1 RMS(Cart)= 0.11636039 RMS(Int)= 0.03076267 Iteration 2 RMS(Cart)= 0.02972398 RMS(Int)= 0.00325665 Iteration 3 RMS(Cart)= 0.00059846 RMS(Int)= 0.00320870 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00320870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85366 0.00074 0.00521 0.00240 0.00660 2.86026 R2 2.53564 0.00015 0.00527 -0.00019 0.00654 2.54219 R3 2.05676 -0.00009 -0.00060 -0.00074 -0.00134 2.05542 R4 2.92447 -0.00110 0.00472 -0.02271 -0.02093 2.90354 R5 2.07169 0.00047 -0.00908 0.00472 -0.00435 2.06734 R6 2.08252 0.00062 -0.01184 0.00775 -0.00408 2.07844 R7 2.85366 0.00074 0.00521 0.00240 0.00660 2.86026 R8 2.08252 0.00062 -0.01184 0.00775 -0.00408 2.07844 R9 2.07169 0.00047 -0.00908 0.00472 -0.00435 2.06734 R10 2.53564 0.00015 0.00527 -0.00019 0.00654 2.54219 R11 2.05676 -0.00009 -0.00060 -0.00074 -0.00134 2.05542 R12 2.77409 -0.00057 0.00430 -0.00389 0.00290 2.77700 R13 2.05517 0.00007 0.00017 0.00023 0.00040 2.05557 R14 2.05517 0.00007 0.00017 0.00023 0.00040 2.05557 A1 2.12063 -0.00028 -0.01808 -0.01007 -0.03518 2.08545 A2 2.05354 0.00054 0.01732 0.00880 0.02959 2.08313 A3 2.10670 -0.00026 0.00105 0.00092 0.00560 2.11230 A4 1.97850 0.00006 -0.02094 -0.01546 -0.04930 1.92920 A5 1.92184 0.00009 -0.00063 0.01327 0.01632 1.93816 A6 1.88703 0.00029 0.00147 0.00908 0.01397 1.90099 A7 1.91337 -0.00028 0.00029 -0.00032 0.00493 1.91830 A8 1.92134 -0.00042 0.00809 -0.01409 -0.00400 1.91734 A9 1.83626 0.00028 0.01465 0.00941 0.02221 1.85847 A10 1.97850 0.00006 -0.02094 -0.01546 -0.04930 1.92920 A11 1.92134 -0.00042 0.00809 -0.01409 -0.00400 1.91734 A12 1.91337 -0.00028 0.00029 -0.00032 0.00493 1.91830 A13 1.88703 0.00029 0.00147 0.00908 0.01397 1.90099 A14 1.92184 0.00009 -0.00062 0.01327 0.01632 1.93816 A15 1.83626 0.00028 0.01465 0.00941 0.02221 1.85847 A16 2.12063 -0.00028 -0.01808 -0.01007 -0.03518 2.08545 A17 2.05354 0.00054 0.01732 0.00880 0.02959 2.08313 A18 2.10670 -0.00026 0.00105 0.00092 0.00560 2.11230 A19 2.11107 0.00013 -0.00155 -0.00383 -0.00914 2.10193 A20 2.10366 0.00005 0.00282 0.00331 0.00803 2.11169 A21 2.06819 -0.00018 -0.00141 0.00071 0.00117 2.06937 A22 2.11107 0.00013 -0.00155 -0.00383 -0.00914 2.10193 A23 2.10366 0.00005 0.00282 0.00331 0.00803 2.11169 A24 2.06819 -0.00018 -0.00141 0.00071 0.00118 2.06937 D1 0.41452 0.00024 0.11029 0.08299 0.19032 0.60483 D2 2.56509 -0.00001 0.09494 0.08147 0.17364 2.73873 D3 -1.72068 0.00053 0.11280 0.10463 0.21744 -1.50324 D4 -2.79968 0.00025 0.11499 0.07754 0.19079 -2.60889 D5 -0.64911 -0.00001 0.09964 0.07602 0.17412 -0.47499 D6 1.34832 0.00053 0.11750 0.09918 0.21791 1.56623 D7 -0.03470 0.00008 0.01359 -0.01035 0.00310 -0.03159 D8 3.08167 0.00013 0.00645 -0.00086 0.00645 3.08812 D9 -3.10150 0.00005 0.00810 -0.00504 0.00167 -3.09982 D10 0.01487 0.00009 0.00096 0.00445 0.00502 0.01989 D11 -0.57576 -0.00036 -0.16710 -0.11357 -0.27942 -0.85518 D12 1.54026 -0.00025 -0.17376 -0.12276 -0.29714 1.24313 D13 -2.73098 -0.00031 -0.15141 -0.11958 -0.26970 -3.00067 D14 -2.73098 -0.00031 -0.15141 -0.11958 -0.26970 -3.00067 D15 -0.61496 -0.00020 -0.15807 -0.12878 -0.28741 -0.90237 D16 1.39699 -0.00026 -0.13572 -0.12560 -0.25997 1.13702 D17 1.54026 -0.00025 -0.17376 -0.12276 -0.29714 1.24313 D18 -2.62690 -0.00013 -0.18042 -0.13196 -0.31485 -2.94175 D19 -0.61496 -0.00020 -0.15807 -0.12878 -0.28741 -0.90237 D20 0.41452 0.00024 0.11029 0.08299 0.19032 0.60483 D21 -2.79968 0.00025 0.11499 0.07754 0.19079 -2.60888 D22 -1.72068 0.00053 0.11280 0.10463 0.21744 -1.50323 D23 1.34831 0.00053 0.11750 0.09918 0.21792 1.56623 D24 2.56508 -0.00001 0.09494 0.08147 0.17365 2.73873 D25 -0.64911 -0.00001 0.09964 0.07602 0.17412 -0.47499 D26 -0.03469 0.00008 0.01359 -0.01035 0.00310 -0.03160 D27 3.08167 0.00013 0.00645 -0.00086 0.00645 3.08812 D28 -3.10149 0.00005 0.00810 -0.00504 0.00167 -3.09982 D29 0.01487 0.00009 0.00096 0.00445 0.00502 0.01989 D30 -0.17831 -0.00014 -0.08321 -0.02891 -0.11038 -0.28869 D31 2.98801 -0.00019 -0.07626 -0.03825 -0.11376 2.87425 D32 2.98801 -0.00019 -0.07626 -0.03825 -0.11376 2.87425 D33 -0.12885 -0.00024 -0.06931 -0.04759 -0.11713 -0.24598 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.457969 0.001800 NO RMS Displacement 0.139350 0.001200 NO Predicted change in Energy=-6.191316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089139 1.419017 -0.140452 2 6 0 1.200653 0.727730 0.246188 3 6 0 1.200655 -0.727731 -0.246178 4 6 0 -0.089140 -1.419017 0.140452 5 6 0 -1.237010 -0.717697 0.157426 6 6 0 -1.237009 0.717697 -0.157438 7 1 0 -0.083165 2.489308 -0.334073 8 1 0 2.067457 1.258098 -0.158990 9 1 0 1.303852 -0.751755 -1.340923 10 1 0 -0.083169 -2.489307 0.334075 11 1 0 -2.185137 -1.200640 0.383349 12 1 0 -2.185134 1.200640 -0.383369 13 1 0 2.067456 -1.258099 0.159007 14 1 0 1.303842 0.751755 1.340934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513582 0.000000 3 C 2.506645 1.536487 0.000000 4 C 2.851901 2.506645 1.513582 0.000000 5 C 2.443744 2.835373 2.470872 1.345267 0.000000 6 C 1.345267 2.470872 2.835373 2.443745 1.469523 7 H 1.087680 2.255670 3.464860 3.937031 3.443517 8 H 2.162670 1.093987 2.168516 3.450727 3.863080 9 H 2.844961 2.172199 1.099861 2.140125 2.949947 10 H 3.937030 3.464860 2.255670 1.087680 2.121593 11 H 3.395612 3.898846 3.476138 2.121295 1.087759 12 H 2.121295 3.476139 3.898847 3.395612 2.207129 13 H 3.450728 2.168517 1.093987 2.162671 3.348362 14 H 2.140126 1.099861 2.172199 2.844961 3.164792 6 7 8 9 10 6 C 0.000000 7 H 2.121593 0.000000 8 H 3.348362 2.484292 0.000000 9 H 3.164791 3.666340 2.453480 0.000000 10 H 3.443517 5.023249 4.348718 2.783619 0.000000 11 H 2.207129 4.306820 4.942073 3.917609 2.466042 12 H 1.087759 2.466042 4.258893 4.111178 4.306820 13 H 3.863081 4.348719 2.536212 1.757630 2.484293 14 H 2.949949 2.783618 1.757630 3.074556 3.666339 11 12 13 14 11 H 0.000000 12 H 2.520715 0.000000 13 H 4.258894 4.942073 0.000000 14 H 4.111178 3.917610 2.453481 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105059 1.424282 -0.068951 2 6 0 1.184739 0.714444 0.282449 3 6 0 1.184748 -0.714430 -0.282449 4 6 0 -0.105041 -1.424283 0.068951 5 6 0 -1.252915 -0.724711 0.121159 6 6 0 -1.252924 0.724696 -0.121160 7 1 0 -0.099093 2.502952 -0.208532 8 1 0 2.051537 1.264513 -0.095563 9 1 0 1.287940 -0.683398 -1.377019 10 1 0 -0.099062 -2.502953 0.208535 11 1 0 -2.201039 -1.218405 0.322527 12 1 0 -2.201054 1.218378 -0.322528 13 1 0 2.051554 -1.264487 0.095561 14 1 0 1.287933 0.683414 1.377018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0687810 5.0617031 2.7096467 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9936853808 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.52D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009784 0.000000 -0.000002 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418516729 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0101 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 -0.001572934 -0.000961415 0.001788766 2 6 -0.000712067 0.000637009 -0.005904283 3 6 -0.000712037 -0.000637075 0.005904113 4 6 -0.001572971 0.000961422 -0.001788792 5 6 0.000796670 0.000543140 -0.000456677 6 6 0.000796934 -0.000543172 0.000456743 7 1 0.000053013 -0.000024111 -0.000015509 8 1 0.001080453 0.001135972 -0.000404068 9 1 0.000329899 0.000409239 -0.001989370 10 1 0.000053069 0.000024114 0.000015454 11 1 0.000024861 -0.000146012 -0.000079657 12 1 0.000024799 0.000146018 0.000079658 13 1 0.001080397 -0.001135929 0.000404136 14 1 0.000329915 -0.000409198 0.001989486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005904283 RMS 0.001549134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001599 RMS 0.000630383 Search for a local minimum. Step number 4 out of a maximum of 81 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 3 4 DE= -1.15D-04 DEPred=-6.19D-04 R= 1.85D-01 Trust test= 1.85D-01 RLast= 1.12D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326271 trying DSYEV. Eigenvalues --- 0.00246 0.01057 0.01242 0.01467 0.01910 Eigenvalues --- 0.02000 0.02328 0.03879 0.04323 0.05444 Eigenvalues --- 0.05985 0.08990 0.09068 0.09559 0.11791 Eigenvalues --- 0.15755 0.15951 0.15998 0.15998 0.20065 Eigenvalues --- 0.20314 0.21998 0.25630 0.28021 0.28173 Eigenvalues --- 0.28198 0.28846 0.29147 0.33611 0.34618 Eigenvalues --- 0.34623 0.34662 0.34675 0.37221 0.54047 Eigenvalues --- 0.56925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.11926588D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48682 0.10946 0.40372 Iteration 1 RMS(Cart)= 0.08562886 RMS(Int)= 0.00348676 Iteration 2 RMS(Cart)= 0.00430961 RMS(Int)= 0.00101168 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00101166 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86026 -0.00011 -0.00442 0.00195 -0.00217 2.85809 R2 2.54219 -0.00093 -0.00440 0.00013 -0.00471 2.53748 R3 2.05542 -0.00002 0.00081 -0.00018 0.00063 2.05605 R4 2.90354 -0.00006 0.00980 0.00173 0.01242 2.91596 R5 2.06734 0.00156 0.00404 0.00110 0.00514 2.07247 R6 2.07844 0.00200 0.00444 0.00131 0.00575 2.08419 R7 2.86026 -0.00011 -0.00442 0.00195 -0.00217 2.85809 R8 2.07844 0.00200 0.00444 0.00131 0.00575 2.08419 R9 2.06734 0.00156 0.00404 0.00110 0.00514 2.07247 R10 2.54219 -0.00093 -0.00440 0.00013 -0.00471 2.53748 R11 2.05542 -0.00002 0.00081 -0.00018 0.00063 2.05605 R12 2.77700 -0.00093 -0.00234 -0.00143 -0.00454 2.77246 R13 2.05557 0.00003 -0.00024 0.00012 -0.00012 2.05545 R14 2.05557 0.00003 -0.00024 0.00012 -0.00012 2.05545 A1 2.08545 0.00027 0.02164 -0.00041 0.02349 2.10894 A2 2.08313 -0.00018 -0.01862 0.00244 -0.01732 2.06581 A3 2.11230 -0.00007 -0.00308 -0.00131 -0.00558 2.10673 A4 1.92920 0.00015 0.02945 0.00108 0.03462 1.96382 A5 1.93816 0.00027 -0.00825 0.00185 -0.00763 1.93053 A6 1.90099 -0.00034 -0.00746 -0.00368 -0.01214 1.88886 A7 1.91830 0.00067 -0.00259 0.00392 -0.00027 1.91803 A8 1.91734 -0.00079 0.00045 -0.00573 -0.00587 1.91148 A9 1.85847 0.00001 -0.01430 0.00240 -0.01130 1.84716 A10 1.92920 0.00015 0.02945 0.00108 0.03462 1.96382 A11 1.91734 -0.00079 0.00045 -0.00573 -0.00587 1.91148 A12 1.91830 0.00067 -0.00259 0.00392 -0.00027 1.91803 A13 1.90099 -0.00034 -0.00746 -0.00368 -0.01214 1.88886 A14 1.93816 0.00027 -0.00825 0.00185 -0.00763 1.93053 A15 1.85847 0.00001 -0.01430 0.00240 -0.01130 1.84716 A16 2.08545 0.00027 0.02164 -0.00041 0.02349 2.10894 A17 2.08313 -0.00018 -0.01862 0.00244 -0.01732 2.06581 A18 2.11230 -0.00007 -0.00308 -0.00131 -0.00558 2.10673 A19 2.10193 0.00020 0.00500 0.00091 0.00716 2.10910 A20 2.11169 -0.00023 -0.00468 -0.00025 -0.00556 2.10612 A21 2.06937 0.00003 -0.00032 -0.00058 -0.00154 2.06783 A22 2.10193 0.00020 0.00500 0.00091 0.00717 2.10910 A23 2.11169 -0.00023 -0.00468 -0.00025 -0.00556 2.10612 A24 2.06937 0.00003 -0.00032 -0.00058 -0.00154 2.06783 D1 0.60483 -0.00104 -0.11954 -0.00487 -0.12364 0.48119 D2 2.73873 0.00010 -0.10794 0.00213 -0.10496 2.63377 D3 -1.50324 0.00007 -0.13396 0.00390 -0.13007 -1.63331 D4 -2.60889 -0.00080 -0.12072 0.00628 -0.11401 -2.72290 D5 -0.47499 0.00034 -0.10912 0.01328 -0.09534 -0.57033 D6 1.56623 0.00030 -0.13514 0.01505 -0.12044 1.44579 D7 -0.03159 0.00002 -0.00429 0.00462 0.00043 -0.03116 D8 3.08812 0.00022 -0.00459 0.00901 0.00424 3.09236 D9 -3.09982 -0.00022 -0.00247 -0.00688 -0.00897 -3.10879 D10 0.01989 -0.00001 -0.00277 -0.00250 -0.00515 0.01474 D11 -0.85518 0.00166 0.17654 0.00455 0.18102 -0.67416 D12 1.24313 0.00082 0.18695 -0.00303 0.18423 1.42736 D13 -3.00067 0.00076 0.16844 -0.00118 0.16698 -2.83370 D14 -3.00067 0.00076 0.16844 -0.00118 0.16698 -2.83370 D15 -0.90237 -0.00008 0.17885 -0.00876 0.17019 -0.73218 D16 1.13702 -0.00014 0.16034 -0.00691 0.15294 1.28996 D17 1.24313 0.00082 0.18695 -0.00303 0.18423 1.42736 D18 -2.94175 -0.00002 0.19737 -0.01061 0.18744 -2.75431 D19 -0.90237 -0.00008 0.17885 -0.00876 0.17019 -0.73218 D20 0.60483 -0.00104 -0.11955 -0.00487 -0.12364 0.48119 D21 -2.60888 -0.00080 -0.12072 0.00628 -0.11402 -2.72290 D22 -1.50323 0.00007 -0.13396 0.00390 -0.13007 -1.63331 D23 1.56623 0.00030 -0.13514 0.01505 -0.12045 1.44579 D24 2.73873 0.00010 -0.10795 0.00213 -0.10497 2.63377 D25 -0.47499 0.00034 -0.10912 0.01328 -0.09534 -0.57033 D26 -0.03160 0.00002 -0.00429 0.00462 0.00043 -0.03116 D27 3.08812 0.00022 -0.00459 0.00901 0.00424 3.09236 D28 -3.09982 -0.00022 -0.00246 -0.00688 -0.00896 -3.10879 D29 0.01989 -0.00001 -0.00277 -0.00250 -0.00515 0.01474 D30 -0.28869 0.00050 0.07315 -0.00462 0.06811 -0.22058 D31 2.87425 0.00030 0.07351 -0.00890 0.06444 2.93869 D32 2.87425 0.00030 0.07351 -0.00890 0.06444 2.93869 D33 -0.24598 0.00010 0.07386 -0.01318 0.06076 -0.18522 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.285944 0.001800 NO RMS Displacement 0.085215 0.001200 NO Predicted change in Energy=-5.457872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107524 1.423722 -0.105443 2 6 0 1.210967 0.746450 0.195125 3 6 0 1.210969 -0.746450 -0.195115 4 6 0 -0.107525 -1.423722 0.105442 5 6 0 -1.253401 -0.723846 0.118985 6 6 0 -1.253400 0.723846 -0.118996 7 1 0 -0.113208 2.501804 -0.252018 8 1 0 2.035057 1.264313 -0.310304 9 1 0 1.411012 -0.845001 -1.275238 10 1 0 -0.113210 -2.501804 0.252017 11 1 0 -2.205390 -1.221271 0.290354 12 1 0 -2.205388 1.221272 -0.290372 13 1 0 2.035054 -1.264313 0.310322 14 1 0 1.411001 0.845001 1.275250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512434 0.000000 3 C 2.540888 1.543061 0.000000 4 C 2.855243 2.540888 1.512434 0.000000 5 C 2.444474 2.870659 2.484409 1.342774 0.000000 6 C 1.342774 2.484409 2.870659 2.444474 1.467122 7 H 1.088015 2.243801 3.508252 3.941772 3.441294 8 H 2.158247 1.096706 2.176133 3.462518 3.866655 9 H 2.970097 2.175937 1.102904 2.132404 3.009590 10 H 3.941772 3.508252 2.243801 1.088015 2.116333 11 H 3.399072 3.943665 3.483194 2.115707 1.087696 12 H 2.115707 3.483194 3.943665 3.399072 2.203936 13 H 3.462518 2.176133 1.096706 2.158247 3.338061 14 H 2.132404 1.102904 2.175937 2.970097 3.301101 6 7 8 9 10 6 C 0.000000 7 H 2.116333 0.000000 8 H 3.338061 2.479883 0.000000 9 H 3.301102 3.817241 2.402027 0.000000 10 H 3.441294 5.028930 4.372058 2.720433 0.000000 11 H 2.203936 4.304960 4.951798 3.958664 2.453253 12 H 1.087696 2.453253 4.240710 4.279929 4.304960 13 H 3.866655 4.372058 2.603675 1.754779 2.479884 14 H 3.009590 2.720433 1.754779 3.059591 3.817241 11 12 13 14 11 H 0.000000 12 H 2.510629 0.000000 13 H 4.240710 4.951798 0.000000 14 H 4.279928 3.958664 2.402027 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117876 1.426357 -0.060075 2 6 0 1.200617 0.739862 0.218779 3 6 0 1.200618 -0.739861 -0.218779 4 6 0 -0.117874 -1.426357 0.060075 5 6 0 -1.263751 -0.727268 0.095892 6 6 0 -1.263752 0.727266 -0.095892 7 1 0 -0.123561 2.508557 -0.172263 8 1 0 2.024704 1.273550 -0.269916 9 1 0 1.400656 -0.803984 -1.301492 10 1 0 -0.123558 -2.508557 0.172263 11 1 0 -2.215739 -1.229896 0.251346 12 1 0 -2.215741 1.229893 -0.251346 13 1 0 2.024705 -1.273547 0.269916 14 1 0 1.400655 0.803986 1.301492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0452661 5.0262012 2.6555657 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2956324847 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006196 0.000000 0.000003 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418830023 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0102 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 0.000293020 -0.000119369 -0.000851932 2 6 -0.000499563 -0.000572886 0.000773319 3 6 -0.000499539 0.000572877 -0.000773331 4 6 0.000293007 0.000119377 0.000851950 5 6 0.000073691 0.000051305 0.000037341 6 6 0.000073714 -0.000051309 -0.000037341 7 1 0.000022740 -0.000005934 0.000044588 8 1 0.000018951 -0.000246255 0.000190954 9 1 0.000104594 -0.000087361 -0.000353431 10 1 0.000022746 0.000005936 -0.000044593 11 1 -0.000013450 -0.000067004 -0.000081656 12 1 -0.000013455 0.000067002 0.000081653 13 1 0.000018950 0.000246253 -0.000190952 14 1 0.000104594 0.000087367 0.000353431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851950 RMS 0.000328487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567850 RMS 0.000175465 Search for a local minimum. Step number 5 out of a maximum of 81 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 3 4 5 DE= -3.13D-04 DEPred=-5.46D-04 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 1.4270D+00 2.0232D+00 Trust test= 5.74D-01 RLast= 6.74D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Eigenvalues --- 0.00287 0.01047 0.01299 0.01461 0.01915 Eigenvalues --- 0.01994 0.02323 0.03689 0.04276 0.05383 Eigenvalues --- 0.05908 0.09323 0.09535 0.09907 0.12082 Eigenvalues --- 0.15843 0.15966 0.15993 0.15998 0.20705 Eigenvalues --- 0.20818 0.21999 0.25845 0.28021 0.28132 Eigenvalues --- 0.28198 0.28895 0.29592 0.33432 0.34617 Eigenvalues --- 0.34623 0.34662 0.34676 0.35574 0.54227 Eigenvalues --- 0.56598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.14666214D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70468 0.29977 -0.28451 0.28006 Iteration 1 RMS(Cart)= 0.01495748 RMS(Int)= 0.00054905 Iteration 2 RMS(Cart)= 0.00013994 RMS(Int)= 0.00053776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85809 -0.00022 -0.00005 -0.00033 -0.00022 2.85787 R2 2.53748 -0.00010 0.00069 -0.00011 0.00035 2.53782 R3 2.05605 -0.00001 -0.00011 -0.00003 -0.00014 2.05591 R4 2.91596 -0.00057 -0.00441 0.00086 -0.00306 2.91290 R5 2.07247 -0.00019 -0.00029 -0.00017 -0.00046 2.07201 R6 2.08419 0.00037 -0.00009 0.00120 0.00111 2.08530 R7 2.85809 -0.00022 -0.00005 -0.00033 -0.00022 2.85787 R8 2.08419 0.00037 -0.00009 0.00120 0.00111 2.08530 R9 2.07247 -0.00019 -0.00029 -0.00017 -0.00046 2.07201 R10 2.53748 -0.00010 0.00069 -0.00011 0.00035 2.53782 R11 2.05605 -0.00001 -0.00011 -0.00003 -0.00014 2.05591 R12 2.77246 -0.00005 0.00076 -0.00020 0.00016 2.77262 R13 2.05545 0.00003 0.00001 0.00008 0.00009 2.05554 R14 2.05545 0.00003 0.00001 0.00008 0.00009 2.05554 A1 2.10894 -0.00003 -0.00461 -0.00038 -0.00381 2.10513 A2 2.06581 -0.00001 0.00286 0.00035 0.00263 2.06844 A3 2.10673 0.00004 0.00153 0.00000 0.00093 2.10765 A4 1.96382 -0.00004 -0.00756 -0.00002 -0.00541 1.95841 A5 1.93053 -0.00001 0.00241 0.00010 0.00196 1.93249 A6 1.88886 0.00018 0.00344 -0.00094 0.00184 1.89070 A7 1.91803 -0.00024 0.00006 0.00099 0.00025 1.91828 A8 1.91148 0.00017 0.00060 0.00015 0.00039 1.91187 A9 1.84716 -0.00005 0.00142 -0.00034 0.00140 1.84857 A10 1.96382 -0.00004 -0.00756 -0.00002 -0.00541 1.95841 A11 1.91148 0.00017 0.00060 0.00015 0.00039 1.91187 A12 1.91803 -0.00024 0.00006 0.00099 0.00025 1.91828 A13 1.88886 0.00018 0.00344 -0.00094 0.00184 1.89070 A14 1.93053 -0.00001 0.00241 0.00010 0.00196 1.93249 A15 1.84716 -0.00005 0.00142 -0.00034 0.00140 1.84857 A16 2.10894 -0.00003 -0.00461 -0.00038 -0.00381 2.10513 A17 2.06581 -0.00001 0.00286 0.00035 0.00263 2.06844 A18 2.10673 0.00004 0.00153 0.00000 0.00093 2.10765 A19 2.10910 -0.00008 -0.00194 0.00024 -0.00106 2.10804 A20 2.10612 0.00000 0.00129 -0.00051 0.00046 2.10658 A21 2.06783 0.00009 0.00065 0.00024 0.00057 2.06840 A22 2.10910 -0.00008 -0.00194 0.00024 -0.00106 2.10804 A23 2.10612 0.00000 0.00129 -0.00051 0.00046 2.10658 A24 2.06783 0.00009 0.00065 0.00024 0.00057 2.06840 D1 0.48119 0.00038 0.02218 0.00015 0.02280 0.50399 D2 2.63377 0.00003 0.01871 0.00150 0.02066 2.65443 D3 -1.63331 0.00007 0.02386 0.00061 0.02448 -1.60883 D4 -2.72290 0.00024 0.01870 -0.00048 0.01849 -2.70441 D5 -0.57033 -0.00011 0.01522 0.00087 0.01636 -0.55397 D6 1.44579 -0.00007 0.02037 -0.00001 0.02017 1.46596 D7 -0.03116 -0.00004 -0.00198 0.00031 -0.00163 -0.03280 D8 3.09236 -0.00013 -0.00211 -0.00118 -0.00341 3.08895 D9 -3.10879 0.00011 0.00154 0.00094 0.00272 -3.10607 D10 0.01474 0.00002 0.00141 -0.00055 0.00094 0.01568 D11 -0.67416 -0.00053 -0.03171 -0.00056 -0.03238 -0.70654 D12 1.42736 -0.00021 -0.03182 -0.00166 -0.03332 1.39404 D13 -2.83370 -0.00031 -0.02968 -0.00141 -0.03125 -2.86495 D14 -2.83370 -0.00031 -0.02968 -0.00141 -0.03125 -2.86495 D15 -0.73218 0.00000 -0.02979 -0.00251 -0.03219 -0.76436 D16 1.28996 -0.00010 -0.02765 -0.00226 -0.03013 1.25983 D17 1.42736 -0.00021 -0.03182 -0.00166 -0.03332 1.39404 D18 -2.75431 0.00010 -0.03193 -0.00275 -0.03425 -2.78856 D19 -0.73218 0.00000 -0.02979 -0.00251 -0.03219 -0.76436 D20 0.48119 0.00038 0.02218 0.00015 0.02280 0.50399 D21 -2.72290 0.00024 0.01870 -0.00048 0.01849 -2.70441 D22 -1.63331 0.00007 0.02386 0.00061 0.02448 -1.60883 D23 1.44579 -0.00007 0.02037 -0.00001 0.02017 1.46596 D24 2.63377 0.00003 0.01871 0.00150 0.02066 2.65443 D25 -0.57033 -0.00011 0.01522 0.00087 0.01636 -0.55397 D26 -0.03116 -0.00004 -0.00198 0.00031 -0.00163 -0.03280 D27 3.09236 -0.00013 -0.00211 -0.00118 -0.00341 3.08895 D28 -3.10879 0.00011 0.00154 0.00094 0.00272 -3.10607 D29 0.01474 0.00002 0.00141 -0.00055 0.00094 0.01568 D30 -0.22058 -0.00011 -0.00916 -0.00069 -0.01009 -0.23067 D31 2.93869 -0.00002 -0.00904 0.00079 -0.00835 2.93034 D32 2.93869 -0.00002 -0.00904 0.00079 -0.00835 2.93034 D33 -0.18522 0.00007 -0.00893 0.00226 -0.00661 -0.19183 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.050319 0.001800 NO RMS Displacement 0.014998 0.001200 NO Predicted change in Energy=-5.322948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104511 1.422612 -0.112806 2 6 0 1.209147 0.743373 0.203490 3 6 0 1.209149 -0.743373 -0.203479 4 6 0 -0.104512 -1.422612 0.112805 5 6 0 -1.250613 -0.722740 0.125773 6 6 0 -1.250611 0.722740 -0.125784 7 1 0 -0.108449 2.499594 -0.266770 8 1 0 2.042221 1.263840 -0.283677 9 1 0 1.391766 -0.829099 -1.288375 10 1 0 -0.108452 -2.499594 0.266769 11 1 0 -2.202050 -1.218562 0.304972 12 1 0 -2.202047 1.218562 -0.304991 13 1 0 2.042219 -1.263840 0.283694 14 1 0 1.391755 0.829099 1.288386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512318 0.000000 3 C 2.534841 1.541440 0.000000 4 C 2.854155 2.534841 1.512318 0.000000 5 C 2.443973 2.864602 2.481785 1.342958 0.000000 6 C 1.342958 2.481785 2.864602 2.443973 1.467206 7 H 1.087939 2.245332 3.500987 3.940533 3.441230 8 H 2.159367 1.096462 2.174706 3.461602 3.867416 9 H 2.948052 2.175242 1.103492 2.134107 2.998882 10 H 3.940533 3.500987 2.245332 1.087939 2.116984 11 H 3.398530 3.936465 3.481466 2.116183 1.087743 12 H 2.116183 3.481466 3.936465 3.398530 2.204414 13 H 3.461602 2.174706 1.096462 2.159367 3.340728 14 H 2.134107 1.103492 2.175242 2.948052 3.277497 6 7 8 9 10 6 C 0.000000 7 H 2.116984 0.000000 8 H 3.340728 2.480476 0.000000 9 H 3.277497 3.791375 2.410996 0.000000 10 H 3.441231 5.027579 4.369419 2.731241 0.000000 11 H 2.204414 4.305199 4.952036 3.950437 2.454722 12 H 1.087743 2.454722 4.244564 4.251524 4.305199 13 H 3.867416 4.369419 2.590574 1.755986 2.480476 14 H 2.998882 2.731241 1.755986 3.064200 3.791375 11 12 13 14 11 H 0.000000 12 H 2.512295 0.000000 13 H 4.244564 4.952036 0.000000 14 H 4.251524 3.950437 2.410996 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115768 1.425707 -0.062524 2 6 0 1.197892 0.735728 0.229595 3 6 0 1.197892 -0.735728 -0.229595 4 6 0 -0.115767 -1.425707 0.062524 5 6 0 -1.261868 -0.726729 0.100191 6 6 0 -1.261868 0.726729 -0.100191 7 1 0 -0.119707 2.507453 -0.178380 8 1 0 2.030964 1.273065 -0.238901 9 1 0 1.380505 -0.783109 -1.316841 10 1 0 -0.119706 -2.507453 0.178380 11 1 0 -2.213304 -1.228567 0.261782 12 1 0 -2.213305 1.228567 -0.261782 13 1 0 2.030964 -1.273065 0.238901 14 1 0 1.380505 0.783110 1.316841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0497264 5.0341789 2.6648649 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4300390183 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001024 0.000000 0.000000 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418891952 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0102 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 0.000216261 -0.000016862 -0.000349926 2 6 -0.000255118 -0.000333868 0.000404507 3 6 -0.000255109 0.000333864 -0.000404506 4 6 0.000216252 0.000016872 0.000349936 5 6 -0.000070172 0.000080926 -0.000009208 6 6 -0.000070163 -0.000080929 0.000009205 7 1 0.000010635 0.000002418 -0.000005611 8 1 0.000065595 -0.000107700 0.000107334 9 1 0.000032798 -0.000009536 -0.000042983 10 1 0.000010640 -0.000002419 0.000005608 11 1 -0.000000004 -0.000021294 -0.000021887 12 1 -0.000000006 0.000021293 0.000021887 13 1 0.000065593 0.000107700 -0.000107333 14 1 0.000032799 0.000009534 0.000042979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404507 RMS 0.000162239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350594 RMS 0.000081626 Search for a local minimum. Step number 6 out of a maximum of 81 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 3 4 5 6 DE= -6.19D-05 DEPred=-5.32D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6702D-01 Trust test= 1.16D+00 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.01049 0.01309 0.01462 0.01913 Eigenvalues --- 0.01994 0.02323 0.03717 0.04284 0.05394 Eigenvalues --- 0.05926 0.09271 0.09434 0.09887 0.12037 Eigenvalues --- 0.15873 0.15961 0.15982 0.15998 0.20595 Eigenvalues --- 0.20731 0.21999 0.25728 0.28021 0.28091 Eigenvalues --- 0.28198 0.28886 0.29423 0.33024 0.34558 Eigenvalues --- 0.34623 0.34627 0.34662 0.34677 0.54196 Eigenvalues --- 0.56443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13340991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20354 -0.26967 0.11273 -0.14661 0.10000 Iteration 1 RMS(Cart)= 0.01136848 RMS(Int)= 0.00014620 Iteration 2 RMS(Cart)= 0.00007927 RMS(Int)= 0.00013188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 -0.00008 0.00015 -0.00019 0.00000 2.85787 R2 2.53782 0.00006 0.00043 0.00016 0.00053 2.53835 R3 2.05591 0.00000 -0.00010 0.00003 -0.00007 2.05583 R4 2.91290 -0.00035 -0.00265 -0.00004 -0.00257 2.91033 R5 2.07201 -0.00005 -0.00019 0.00006 -0.00013 2.07188 R6 2.08530 0.00005 0.00024 -0.00009 0.00014 2.08544 R7 2.85787 -0.00008 0.00015 -0.00019 0.00000 2.85787 R8 2.08530 0.00005 0.00024 -0.00009 0.00014 2.08544 R9 2.07201 -0.00005 -0.00019 0.00006 -0.00013 2.07188 R10 2.53782 0.00006 0.00043 0.00016 0.00053 2.53835 R11 2.05591 0.00000 -0.00010 0.00003 -0.00007 2.05583 R12 2.77262 -0.00006 0.00026 -0.00010 0.00006 2.77268 R13 2.05554 0.00001 0.00004 0.00000 0.00003 2.05557 R14 2.05554 0.00001 0.00004 0.00000 0.00003 2.05557 A1 2.10513 -0.00001 -0.00308 -0.00003 -0.00282 2.10230 A2 2.06844 -0.00001 0.00221 -0.00001 0.00206 2.07050 A3 2.10765 0.00001 0.00077 0.00005 0.00067 2.10832 A4 1.95841 -0.00001 -0.00466 0.00006 -0.00408 1.95434 A5 1.93249 0.00001 0.00169 0.00033 0.00190 1.93438 A6 1.89070 0.00009 0.00176 -0.00026 0.00132 1.89202 A7 1.91828 -0.00012 0.00028 0.00036 0.00045 1.91873 A8 1.91187 0.00007 -0.00012 0.00005 -0.00015 1.91172 A9 1.84857 -0.00003 0.00135 -0.00058 0.00084 1.84941 A10 1.95841 -0.00001 -0.00466 0.00006 -0.00408 1.95434 A11 1.91187 0.00007 -0.00012 0.00005 -0.00015 1.91172 A12 1.91828 -0.00012 0.00028 0.00036 0.00045 1.91873 A13 1.89070 0.00009 0.00176 -0.00026 0.00132 1.89202 A14 1.93249 0.00001 0.00169 0.00033 0.00190 1.93438 A15 1.84857 -0.00003 0.00135 -0.00058 0.00084 1.84941 A16 2.10513 -0.00001 -0.00308 -0.00003 -0.00282 2.10230 A17 2.06844 -0.00001 0.00221 -0.00001 0.00206 2.07050 A18 2.10765 0.00001 0.00077 0.00005 0.00067 2.10832 A19 2.10804 -0.00006 -0.00104 -0.00001 -0.00088 2.10716 A20 2.10658 0.00001 0.00070 -0.00015 0.00046 2.10704 A21 2.06840 0.00005 0.00034 0.00015 0.00041 2.06881 A22 2.10804 -0.00006 -0.00104 -0.00001 -0.00088 2.10716 A23 2.10658 0.00001 0.00070 -0.00015 0.00046 2.10704 A24 2.06840 0.00005 0.00034 0.00015 0.00041 2.06881 D1 0.50399 0.00018 0.01627 -0.00007 0.01632 0.52031 D2 2.65443 0.00002 0.01457 0.00069 0.01537 2.66980 D3 -1.60883 0.00004 0.01818 0.00002 0.01820 -1.59063 D4 -2.70441 0.00012 0.01454 0.00015 0.01477 -2.68964 D5 -0.55397 -0.00004 0.01285 0.00090 0.01382 -0.54016 D6 1.46596 -0.00002 0.01645 0.00023 0.01664 1.48260 D7 -0.03280 -0.00001 -0.00088 0.00007 -0.00080 -0.03360 D8 3.08895 -0.00005 -0.00099 -0.00023 -0.00125 3.08771 D9 -3.10607 0.00004 0.00083 -0.00015 0.00074 -3.10533 D10 0.01568 0.00001 0.00072 -0.00045 0.00029 0.01597 D11 -0.70654 -0.00024 -0.02337 0.00002 -0.02338 -0.72993 D12 1.39404 -0.00009 -0.02427 -0.00024 -0.02447 1.36957 D13 -2.86495 -0.00016 -0.02253 -0.00071 -0.02328 -2.88823 D14 -2.86495 -0.00016 -0.02253 -0.00071 -0.02328 -2.88823 D15 -0.76436 -0.00001 -0.02343 -0.00097 -0.02437 -0.78874 D16 1.25983 -0.00008 -0.02169 -0.00144 -0.02318 1.23665 D17 1.39404 -0.00009 -0.02427 -0.00024 -0.02447 1.36957 D18 -2.78856 0.00006 -0.02518 -0.00050 -0.02556 -2.81412 D19 -0.76436 -0.00001 -0.02343 -0.00097 -0.02437 -0.78874 D20 0.50399 0.00018 0.01627 -0.00007 0.01632 0.52031 D21 -2.70441 0.00012 0.01454 0.00015 0.01477 -2.68964 D22 -1.60883 0.00004 0.01818 0.00002 0.01820 -1.59063 D23 1.46596 -0.00002 0.01645 0.00023 0.01664 1.48260 D24 2.65443 0.00002 0.01457 0.00069 0.01537 2.66980 D25 -0.55397 -0.00004 0.01285 0.00090 0.01382 -0.54016 D26 -0.03280 -0.00001 -0.00088 0.00007 -0.00080 -0.03360 D27 3.08895 -0.00005 -0.00099 -0.00023 -0.00125 3.08771 D28 -3.10607 0.00004 0.00083 -0.00015 0.00074 -3.10533 D29 0.01568 0.00001 0.00072 -0.00045 0.00029 0.01597 D30 -0.23067 -0.00005 -0.00761 -0.00006 -0.00774 -0.23841 D31 2.93034 -0.00001 -0.00752 0.00023 -0.00730 2.92304 D32 2.93034 -0.00001 -0.00752 0.00023 -0.00730 2.92304 D33 -0.19183 0.00002 -0.00742 0.00053 -0.00686 -0.19870 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.038407 0.001800 NO RMS Displacement 0.011389 0.001200 NO Predicted change in Energy=-2.002835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102270 1.421781 -0.117797 2 6 0 1.207800 0.740932 0.209717 3 6 0 1.207801 -0.740932 -0.209707 4 6 0 -0.102271 -1.421781 0.117796 5 6 0 -1.248688 -0.721890 0.130654 6 6 0 -1.248687 0.721891 -0.130664 7 1 0 -0.104726 2.497792 -0.278174 8 1 0 2.047665 1.263335 -0.263353 9 1 0 1.377341 -0.816510 -1.297552 10 1 0 -0.104729 -2.497792 0.278173 11 1 0 -2.199610 -1.216306 0.316461 12 1 0 -2.199607 1.216306 -0.316480 13 1 0 2.047663 -1.263335 0.263370 14 1 0 1.377330 0.816510 1.297564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512317 0.000000 3 C 2.530230 1.540078 0.000000 4 C 2.853306 2.530230 1.512317 0.000000 5 C 2.443631 2.860146 2.480030 1.343237 0.000000 6 C 1.343237 2.480030 2.860146 2.443631 1.467239 7 H 1.087900 2.246624 3.495248 3.939525 3.441242 8 H 2.160674 1.096391 2.173784 3.460831 3.868114 9 H 2.931044 2.173990 1.103568 2.135138 2.990778 10 H 3.939525 3.495248 2.246624 1.087900 2.117600 11 H 3.398076 3.930982 3.480415 2.116724 1.087761 12 H 2.116724 3.480415 3.930982 3.398076 2.204718 13 H 3.460831 2.173784 1.096391 2.160674 3.343158 14 H 2.135138 1.103568 2.173990 2.931044 3.259498 6 7 8 9 10 6 C 0.000000 7 H 2.117600 0.000000 8 H 3.343158 2.481309 0.000000 9 H 3.259498 3.770976 2.417573 0.000000 10 H 3.441242 5.026469 4.367165 2.739736 0.000000 11 H 2.204718 4.305421 4.952186 3.944548 2.456054 12 H 1.087761 2.456054 4.247865 4.229587 4.305421 13 H 3.868114 4.367165 2.580988 1.756548 2.481309 14 H 2.990778 2.739735 1.756548 3.066168 3.770976 11 12 13 14 11 H 0.000000 12 H 2.513606 0.000000 13 H 4.247865 4.952187 0.000000 14 H 4.229587 3.944548 2.417573 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114167 1.425220 -0.063920 2 6 0 1.195904 0.732468 0.237594 3 6 0 1.195904 -0.732468 -0.237594 4 6 0 -0.114167 -1.425220 0.063920 5 6 0 -1.260584 -0.726317 0.103253 6 6 0 -1.260584 0.726317 -0.103253 7 1 0 -0.116624 2.506528 -0.183472 8 1 0 2.035768 1.272395 -0.215375 9 1 0 1.365439 -0.766834 -1.327521 10 1 0 -0.116624 -2.506528 0.183472 11 1 0 -2.211505 -1.227408 0.270226 12 1 0 -2.211505 1.227408 -0.270226 13 1 0 2.035768 -1.272395 0.215375 14 1 0 1.365439 0.766834 1.327521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0535087 5.0394357 2.6718197 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5288923447 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000809 0.000000 0.000000 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910839 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0102 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 0.000063810 -0.000007087 -0.000081117 2 6 -0.000079678 -0.000087451 0.000072407 3 6 -0.000079675 0.000087451 -0.000072409 4 6 0.000063806 0.000007094 0.000081120 5 6 -0.000020221 0.000037417 0.000004253 6 6 -0.000020216 -0.000037419 -0.000004254 7 1 0.000000194 0.000000082 0.000001599 8 1 0.000010622 -0.000023591 0.000032034 9 1 0.000019456 -0.000007636 -0.000030194 10 1 0.000000197 -0.000000083 -0.000001602 11 1 0.000005813 -0.000010896 -0.000008371 12 1 0.000005812 0.000010896 0.000008372 13 1 0.000010623 0.000023591 -0.000032033 14 1 0.000019456 0.000007634 0.000030195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087451 RMS 0.000040847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085622 RMS 0.000021438 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.89D-05 DEPred=-2.00D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-02 DXNew= 2.4000D+00 2.7736D-01 Trust test= 9.43D-01 RLast= 9.25D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00239 0.01050 0.01305 0.01463 0.01902 Eigenvalues --- 0.01993 0.02324 0.03737 0.04201 0.05403 Eigenvalues --- 0.05946 0.09231 0.09426 0.09823 0.12004 Eigenvalues --- 0.15871 0.15947 0.15958 0.15998 0.20513 Eigenvalues --- 0.20666 0.21999 0.25696 0.28021 0.28053 Eigenvalues --- 0.28198 0.28879 0.29021 0.32637 0.34180 Eigenvalues --- 0.34619 0.34623 0.34662 0.34678 0.54173 Eigenvalues --- 0.56438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.74454421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29246 -0.24691 -0.04561 -0.00393 0.00399 Iteration 1 RMS(Cart)= 0.00348957 RMS(Int)= 0.00001228 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85787 -0.00003 -0.00004 -0.00002 -0.00006 2.85780 R2 2.53835 0.00001 0.00014 0.00002 0.00017 2.53852 R3 2.05583 0.00000 -0.00002 0.00000 -0.00002 2.05581 R4 2.91033 -0.00009 -0.00081 -0.00001 -0.00083 2.90949 R5 2.07188 -0.00002 -0.00004 -0.00002 -0.00006 2.07182 R6 2.08544 0.00003 0.00011 0.00003 0.00014 2.08558 R7 2.85787 -0.00003 -0.00004 -0.00002 -0.00006 2.85780 R8 2.08544 0.00003 0.00011 0.00003 0.00014 2.08558 R9 2.07188 -0.00002 -0.00004 -0.00002 -0.00006 2.07182 R10 2.53835 0.00001 0.00014 0.00002 0.00017 2.53852 R11 2.05583 0.00000 -0.00002 0.00000 -0.00002 2.05581 R12 2.77268 -0.00003 0.00001 -0.00004 -0.00002 2.77266 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 2.10230 0.00000 -0.00086 0.00000 -0.00088 2.10142 A2 2.07050 0.00000 0.00060 0.00004 0.00065 2.07115 A3 2.10832 0.00000 0.00022 -0.00003 0.00020 2.10852 A4 1.95434 0.00000 -0.00124 0.00000 -0.00129 1.95305 A5 1.93438 0.00000 0.00058 -0.00003 0.00056 1.93494 A6 1.89202 0.00002 0.00041 0.00005 0.00048 1.89249 A7 1.91873 -0.00003 0.00012 0.00003 0.00017 1.91890 A8 1.91172 0.00002 -0.00001 0.00002 0.00002 1.91174 A9 1.84941 -0.00001 0.00022 -0.00007 0.00015 1.84956 A10 1.95434 0.00000 -0.00124 0.00000 -0.00129 1.95305 A11 1.91172 0.00002 -0.00001 0.00002 0.00002 1.91174 A12 1.91873 -0.00003 0.00012 0.00003 0.00017 1.91890 A13 1.89202 0.00002 0.00041 0.00005 0.00048 1.89249 A14 1.93438 0.00000 0.00058 -0.00003 0.00056 1.93494 A15 1.84941 -0.00001 0.00022 -0.00007 0.00015 1.84956 A16 2.10230 0.00000 -0.00086 0.00000 -0.00088 2.10142 A17 2.07050 0.00000 0.00060 0.00004 0.00065 2.07115 A18 2.10832 0.00000 0.00022 -0.00003 0.00020 2.10852 A19 2.10716 -0.00001 -0.00027 -0.00001 -0.00029 2.10687 A20 2.10704 0.00000 0.00012 -0.00004 0.00009 2.10713 A21 2.06881 0.00002 0.00014 0.00005 0.00020 2.06901 A22 2.10716 -0.00001 -0.00027 -0.00001 -0.00029 2.10687 A23 2.10704 0.00000 0.00012 -0.00004 0.00009 2.10713 A24 2.06881 0.00002 0.00014 0.00005 0.00020 2.06901 D1 0.52031 0.00004 0.00506 -0.00004 0.00501 0.52532 D2 2.66980 0.00001 0.00475 -0.00003 0.00471 2.67451 D3 -1.59063 0.00001 0.00558 -0.00010 0.00548 -1.58515 D4 -2.68964 0.00003 0.00441 0.00010 0.00450 -2.68514 D5 -0.54016 -0.00001 0.00410 0.00012 0.00421 -0.53595 D6 1.48260 -0.00001 0.00492 0.00005 0.00497 1.48758 D7 -0.03360 0.00000 -0.00032 0.00014 -0.00018 -0.03377 D8 3.08771 -0.00001 -0.00055 0.00008 -0.00047 3.08724 D9 -3.10533 0.00001 0.00033 -0.00001 0.00032 -3.10501 D10 0.01597 0.00000 0.00011 -0.00007 0.00003 0.01600 D11 -0.72993 -0.00006 -0.00721 -0.00001 -0.00722 -0.73714 D12 1.36957 -0.00002 -0.00750 0.00006 -0.00744 1.36213 D13 -2.88823 -0.00004 -0.00717 0.00001 -0.00715 -2.89538 D14 -2.88823 -0.00004 -0.00717 0.00001 -0.00715 -2.89538 D15 -0.78874 0.00000 -0.00746 0.00009 -0.00737 -0.79611 D16 1.23665 -0.00002 -0.00712 0.00003 -0.00709 1.22956 D17 1.36957 -0.00002 -0.00750 0.00006 -0.00744 1.36213 D18 -2.81412 0.00002 -0.00779 0.00014 -0.00766 -2.82178 D19 -0.78874 0.00000 -0.00746 0.00009 -0.00737 -0.79611 D20 0.52031 0.00004 0.00506 -0.00004 0.00501 0.52532 D21 -2.68964 0.00003 0.00441 0.00010 0.00450 -2.68514 D22 -1.59063 0.00001 0.00558 -0.00010 0.00548 -1.58515 D23 1.48260 -0.00001 0.00492 0.00005 0.00497 1.48758 D24 2.66980 0.00001 0.00475 -0.00003 0.00471 2.67451 D25 -0.54016 -0.00001 0.00410 0.00012 0.00421 -0.53595 D26 -0.03360 0.00000 -0.00032 0.00014 -0.00018 -0.03377 D27 3.08771 -0.00001 -0.00055 0.00008 -0.00047 3.08724 D28 -3.10533 0.00001 0.00033 -0.00001 0.00032 -3.10501 D29 0.01597 0.00000 0.00011 -0.00007 0.00003 0.01600 D30 -0.23841 -0.00001 -0.00229 -0.00020 -0.00248 -0.24089 D31 2.92304 0.00000 -0.00207 -0.00013 -0.00219 2.92085 D32 2.92304 0.00000 -0.00207 -0.00013 -0.00219 2.92085 D33 -0.19870 0.00001 -0.00184 -0.00007 -0.00191 -0.20061 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011865 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-1.056547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101565 1.421496 -0.119344 2 6 0 1.207340 0.740157 0.211635 3 6 0 1.207342 -0.740158 -0.211625 4 6 0 -0.101566 -1.421496 0.119343 5 6 0 -1.248086 -0.721605 0.132191 6 6 0 -1.248085 0.721605 -0.132202 7 1 0 -0.103565 2.497204 -0.281661 8 1 0 2.049241 1.263150 -0.257074 9 1 0 1.372960 -0.812677 -1.300357 10 1 0 -0.103567 -2.497204 0.281659 11 1 0 -2.198813 -1.215648 0.319970 12 1 0 -2.198811 1.215649 -0.319989 13 1 0 2.049238 -1.263151 0.257091 14 1 0 1.372949 0.812677 1.300369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512284 0.000000 3 C 2.528735 1.539637 0.000000 4 C 2.852995 2.528735 1.512284 0.000000 5 C 2.443494 2.858702 2.479452 1.343325 0.000000 6 C 1.343325 2.479452 2.858702 2.443494 1.467228 7 H 1.087887 2.247004 3.493407 3.939165 3.441211 8 H 2.161020 1.096360 2.173500 3.460490 3.868222 9 H 2.925841 2.173671 1.103642 2.135518 2.988373 10 H 3.939165 3.493407 2.247004 1.087887 2.117786 11 H 3.397938 3.929223 3.480026 2.116854 1.087760 12 H 2.116854 3.480026 3.929223 3.397938 2.204834 13 H 3.460490 2.173500 1.096360 2.161020 3.343833 14 H 2.135518 1.103642 2.173671 2.925841 3.253996 6 7 8 9 10 6 C 0.000000 7 H 2.117786 0.000000 8 H 3.343833 2.481545 0.000000 9 H 3.253996 3.764729 2.419681 0.000000 10 H 3.441211 5.026076 4.366358 2.742360 0.000000 11 H 2.204834 4.305497 4.952109 3.942767 2.456401 12 H 1.087760 2.456401 4.248783 4.222887 4.305497 13 H 3.868222 4.366358 2.578093 1.756680 2.481545 14 H 2.988373 2.742360 1.756680 3.066847 3.764729 11 12 13 14 11 H 0.000000 12 H 2.514111 0.000000 13 H 4.248783 4.952109 0.000000 14 H 4.222887 3.942767 2.419681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113654 1.425045 -0.064346 2 6 0 1.195252 0.731430 0.240062 3 6 0 1.195252 -0.731430 -0.240062 4 6 0 -0.113655 -1.425045 0.064347 5 6 0 -1.260175 -0.726173 0.104224 6 6 0 -1.260174 0.726173 -0.104224 7 1 0 -0.115655 2.506220 -0.184990 8 1 0 2.037151 1.272138 -0.208099 9 1 0 1.360866 -0.761842 -1.330784 10 1 0 -0.115655 -2.506220 0.184990 11 1 0 -2.210901 -1.227101 0.272784 12 1 0 -2.210901 1.227101 -0.272784 13 1 0 2.037151 -1.272138 0.208099 14 1 0 1.360866 0.761842 1.330784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547793 5.0411854 2.6740703 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5615975940 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000000 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911868 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0102 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 0.000003195 0.000001949 0.000009530 2 6 0.000000763 0.000005017 -0.000009501 3 6 0.000000763 -0.000005017 0.000009501 4 6 0.000003194 -0.000001948 -0.000009529 5 6 -0.000004430 0.000007770 -0.000003470 6 6 -0.000004429 -0.000007770 0.000003470 7 1 -0.000001851 -0.000000260 0.000002257 8 1 -0.000000181 0.000003678 0.000000009 9 1 0.000001163 0.000001609 0.000002065 10 1 -0.000001850 0.000000260 -0.000002258 11 1 0.000001340 -0.000002506 0.000000164 12 1 0.000001340 0.000002506 -0.000000164 13 1 -0.000000181 -0.000003677 -0.000000009 14 1 0.000001163 -0.000001610 -0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009530 RMS 0.000004090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005764 RMS 0.000002087 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.03D-06 DEPred=-1.06D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 2.4000D+00 8.4375D-02 Trust test= 9.75D-01 RLast= 2.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00254 0.01050 0.01301 0.01463 0.01894 Eigenvalues --- 0.01994 0.02324 0.03743 0.04186 0.05405 Eigenvalues --- 0.05918 0.09219 0.09422 0.09804 0.11994 Eigenvalues --- 0.15871 0.15896 0.15958 0.15998 0.20487 Eigenvalues --- 0.20644 0.21999 0.25609 0.27938 0.28021 Eigenvalues --- 0.28198 0.28745 0.28877 0.32377 0.34048 Eigenvalues --- 0.34619 0.34623 0.34662 0.34679 0.54165 Eigenvalues --- 0.56440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13567 -0.18761 0.03503 0.01722 -0.00032 Iteration 1 RMS(Cart)= 0.00040898 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 0.00000 -0.00001 0.00000 -0.00001 2.85779 R2 2.53852 0.00000 -0.00001 0.00000 -0.00001 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90949 0.00001 0.00008 0.00000 0.00008 2.90957 R5 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 R6 2.08558 0.00000 -0.00001 -0.00001 -0.00001 2.08557 R7 2.85780 0.00000 -0.00001 0.00000 -0.00001 2.85779 R8 2.08558 0.00000 -0.00001 -0.00001 -0.00001 2.08557 R9 2.07182 0.00000 0.00001 0.00000 0.00001 2.07183 R10 2.53852 0.00000 -0.00001 0.00000 -0.00001 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77266 0.00000 -0.00001 -0.00001 -0.00002 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10142 0.00000 0.00010 0.00000 0.00011 2.10153 A2 2.07115 0.00000 -0.00007 0.00001 -0.00007 2.07109 A3 2.10852 0.00000 -0.00003 -0.00001 -0.00004 2.10848 A4 1.95305 0.00000 0.00014 0.00000 0.00015 1.95320 A5 1.93494 0.00000 -0.00006 0.00000 -0.00006 1.93488 A6 1.89249 0.00000 -0.00004 0.00001 -0.00004 1.89246 A7 1.91890 0.00000 0.00000 0.00000 -0.00001 1.91889 A8 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A9 1.84956 0.00000 -0.00005 0.00000 -0.00005 1.84951 A10 1.95305 0.00000 0.00014 0.00000 0.00015 1.95320 A11 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A12 1.91890 0.00000 0.00000 0.00000 -0.00001 1.91889 A13 1.89249 0.00000 -0.00004 0.00001 -0.00004 1.89246 A14 1.93494 0.00000 -0.00006 0.00000 -0.00006 1.93488 A15 1.84956 0.00000 -0.00005 0.00000 -0.00005 1.84951 A16 2.10142 0.00000 0.00010 0.00000 0.00011 2.10153 A17 2.07115 0.00000 -0.00007 0.00001 -0.00007 2.07109 A18 2.10852 0.00000 -0.00003 -0.00001 -0.00004 2.10848 A19 2.10687 0.00000 0.00003 0.00000 0.00003 2.10690 A20 2.10713 0.00000 -0.00002 -0.00001 -0.00004 2.10709 A21 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 A22 2.10687 0.00000 0.00003 0.00000 0.00003 2.10690 A23 2.10713 0.00000 -0.00002 -0.00001 -0.00004 2.10709 A24 2.06901 0.00000 0.00000 0.00001 0.00001 2.06902 D1 0.52532 0.00000 -0.00059 0.00001 -0.00058 0.52474 D2 2.67451 0.00000 -0.00054 0.00001 -0.00053 2.67398 D3 -1.58515 0.00000 -0.00066 0.00001 -0.00065 -1.58580 D4 -2.68514 0.00000 -0.00050 -0.00002 -0.00052 -2.68566 D5 -0.53595 0.00000 -0.00045 -0.00002 -0.00048 -0.53642 D6 1.48758 0.00000 -0.00057 -0.00002 -0.00059 1.48698 D7 -0.03377 0.00000 0.00005 -0.00004 0.00001 -0.03376 D8 3.08724 0.00000 0.00006 0.00000 0.00006 3.08730 D9 -3.10501 0.00000 -0.00004 -0.00001 -0.00005 -3.10506 D10 0.01600 0.00000 -0.00003 0.00003 0.00000 0.01600 D11 -0.73714 0.00001 0.00084 0.00000 0.00084 -0.73630 D12 1.36213 0.00000 0.00088 0.00001 0.00089 1.36302 D13 -2.89538 0.00000 0.00082 0.00001 0.00083 -2.89456 D14 -2.89538 0.00000 0.00082 0.00001 0.00083 -2.89456 D15 -0.79611 0.00000 0.00086 0.00002 0.00088 -0.79523 D16 1.22956 0.00000 0.00080 0.00001 0.00081 1.23037 D17 1.36213 0.00000 0.00088 0.00001 0.00089 1.36302 D18 -2.82178 0.00000 0.00093 0.00002 0.00095 -2.82083 D19 -0.79611 0.00000 0.00086 0.00002 0.00088 -0.79523 D20 0.52532 0.00000 -0.00059 0.00001 -0.00058 0.52474 D21 -2.68514 0.00000 -0.00050 -0.00002 -0.00052 -2.68566 D22 -1.58515 0.00000 -0.00066 0.00001 -0.00065 -1.58580 D23 1.48758 0.00000 -0.00057 -0.00002 -0.00059 1.48698 D24 2.67451 0.00000 -0.00054 0.00001 -0.00053 2.67398 D25 -0.53595 0.00000 -0.00045 -0.00002 -0.00048 -0.53642 D26 -0.03377 0.00000 0.00005 -0.00004 0.00001 -0.03376 D27 3.08724 0.00000 0.00006 0.00000 0.00006 3.08730 D28 -3.10501 0.00000 -0.00004 -0.00001 -0.00005 -3.10506 D29 0.01600 0.00000 -0.00003 0.00003 0.00000 0.01600 D30 -0.24089 0.00000 0.00026 0.00005 0.00031 -0.24058 D31 2.92085 0.00000 0.00024 0.00002 0.00026 2.92110 D32 2.92085 0.00000 0.00024 0.00002 0.00026 2.92110 D33 -0.20061 0.00000 0.00023 -0.00002 0.00021 -0.20040 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-9.453889D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6683 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9015 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8639 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4318 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.945 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5344 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9718 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9015 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5344 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.945 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4318 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8639 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9718 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4025 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6683 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8094 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7146 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7297 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5456 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7297 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0986 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2383 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8223 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8472 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7075 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2319 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.935 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8858 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9039 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2352 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0443 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8933 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8933 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6138 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4486 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0443 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6761 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.6138 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0987 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8472 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8223 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2319 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2383 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7075 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.935 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8858 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9039 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.8017 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3521 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3521 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101565 1.421496 -0.119344 2 6 0 1.207340 0.740157 0.211635 3 6 0 1.207342 -0.740158 -0.211625 4 6 0 -0.101566 -1.421496 0.119343 5 6 0 -1.248086 -0.721605 0.132191 6 6 0 -1.248085 0.721605 -0.132202 7 1 0 -0.103565 2.497204 -0.281661 8 1 0 2.049241 1.263150 -0.257074 9 1 0 1.372960 -0.812677 -1.300357 10 1 0 -0.103567 -2.497204 0.281659 11 1 0 -2.198813 -1.215648 0.319970 12 1 0 -2.198811 1.215649 -0.319989 13 1 0 2.049238 -1.263151 0.257091 14 1 0 1.372949 0.812677 1.300369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512284 0.000000 3 C 2.528735 1.539637 0.000000 4 C 2.852995 2.528735 1.512284 0.000000 5 C 2.443494 2.858702 2.479452 1.343325 0.000000 6 C 1.343325 2.479452 2.858702 2.443494 1.467228 7 H 1.087887 2.247004 3.493407 3.939165 3.441211 8 H 2.161020 1.096360 2.173500 3.460490 3.868222 9 H 2.925841 2.173671 1.103642 2.135518 2.988373 10 H 3.939165 3.493407 2.247004 1.087887 2.117786 11 H 3.397938 3.929223 3.480026 2.116854 1.087760 12 H 2.116854 3.480026 3.929223 3.397938 2.204834 13 H 3.460490 2.173500 1.096360 2.161020 3.343833 14 H 2.135518 1.103642 2.173671 2.925841 3.253996 6 7 8 9 10 6 C 0.000000 7 H 2.117786 0.000000 8 H 3.343833 2.481545 0.000000 9 H 3.253996 3.764729 2.419681 0.000000 10 H 3.441211 5.026076 4.366358 2.742360 0.000000 11 H 2.204834 4.305497 4.952109 3.942767 2.456401 12 H 1.087760 2.456401 4.248783 4.222887 4.305497 13 H 3.868222 4.366358 2.578093 1.756680 2.481545 14 H 2.988373 2.742360 1.756680 3.066847 3.764729 11 12 13 14 11 H 0.000000 12 H 2.514111 0.000000 13 H 4.248783 4.952109 0.000000 14 H 4.222887 3.942767 2.419681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113654 1.425045 -0.064346 2 6 0 1.195252 0.731430 0.240062 3 6 0 1.195252 -0.731430 -0.240062 4 6 0 -0.113655 -1.425045 0.064347 5 6 0 -1.260175 -0.726173 0.104224 6 6 0 -1.260174 0.726173 -0.104224 7 1 0 -0.115655 2.506220 -0.184990 8 1 0 2.037151 1.272138 -0.208099 9 1 0 1.360866 -0.761842 -1.330784 10 1 0 -0.115655 -2.506220 0.184990 11 1 0 -2.210901 -1.227101 0.272784 12 1 0 -2.210901 1.227101 -0.272784 13 1 0 2.037151 -1.272138 0.208099 14 1 0 1.360866 0.761842 1.330784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547793 5.0411854 2.6740703 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41427 Alpha occ. eigenvalues -- -0.40957 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23454 0.25636 0.26988 0.34214 0.40886 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64832 0.66196 0.72456 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85021 0.85167 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06329 1.06650 1.08645 1.16667 1.25077 Alpha virt. eigenvalues -- 1.34533 1.38597 1.41101 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57892 1.59855 1.70364 1.72760 1.85289 Alpha virt. eigenvalues -- 1.86098 1.90214 1.93352 1.94362 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18145 2.18776 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32793 2.38337 2.38947 2.52028 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60912 2.67933 2.69186 Alpha virt. eigenvalues -- 2.74449 2.94594 3.17485 4.09922 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37332 4.38661 4.60239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934258 0.371961 -0.028052 -0.039855 -0.032212 0.665111 2 C 0.371961 5.031049 0.372961 -0.028052 -0.027369 -0.035441 3 C -0.028052 0.372961 5.031049 0.371961 -0.035441 -0.027369 4 C -0.039855 -0.028052 0.371961 4.934258 0.665111 -0.032212 5 C -0.032212 -0.027369 -0.035441 0.665111 4.826543 0.435983 6 C 0.665111 -0.035441 -0.027369 -0.032212 0.435983 4.826543 7 H 0.361438 -0.051526 0.003777 0.000278 0.005068 -0.035831 8 H -0.029602 0.364903 -0.032912 0.003800 0.000777 0.003143 9 H 0.001473 -0.036899 0.359876 -0.041262 -0.007371 0.003809 10 H 0.000278 0.003777 -0.051526 0.361438 -0.035831 0.005068 11 H 0.005827 -0.000093 0.006481 -0.050021 0.361584 -0.047881 12 H -0.050021 0.006481 -0.000093 0.005827 -0.047881 0.361584 13 H 0.003800 -0.032912 0.364903 -0.029602 0.003143 0.000777 14 H -0.041262 0.359876 -0.036899 0.001473 0.003809 -0.007371 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001473 0.000278 0.005827 -0.050021 2 C -0.051526 0.364903 -0.036899 0.003777 -0.000093 0.006481 3 C 0.003777 -0.032912 0.359876 -0.051526 0.006481 -0.000093 4 C 0.000278 0.003800 -0.041262 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007371 -0.035831 0.361584 -0.047881 6 C -0.035831 0.003143 0.003809 0.005068 -0.047881 0.361584 7 H 0.600687 -0.004162 0.000036 0.000013 -0.000167 -0.008024 8 H -0.004162 0.599609 -0.006975 -0.000140 0.000009 -0.000148 9 H 0.000036 -0.006975 0.606476 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600687 -0.008024 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008024 0.614978 -0.005102 12 H -0.008024 -0.000148 0.000007 -0.000167 -0.005102 0.614978 13 H -0.000140 -0.000084 -0.037738 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037738 0.006698 0.000036 0.000007 -0.000178 13 14 1 C 0.003800 -0.041262 2 C -0.032912 0.359876 3 C 0.364903 -0.036899 4 C -0.029602 0.001473 5 C 0.003143 0.003809 6 C 0.000777 -0.007371 7 H -0.000140 0.002543 8 H -0.000084 -0.037738 9 H -0.037738 0.006698 10 H -0.004162 0.000036 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599609 -0.006975 14 H -0.006975 0.606476 Mulliken charges: 1 1 C -0.123140 2 C -0.298716 3 C -0.298716 4 C -0.123140 5 C -0.115914 6 C -0.115914 7 H 0.126013 8 H 0.139521 9 H 0.149506 10 H 0.126013 11 H 0.122730 12 H 0.122730 13 H 0.139521 14 H 0.149506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002873 2 C -0.009689 3 C -0.009689 4 C 0.002873 5 C 0.006816 6 C 0.006816 Electronic spatial extent (au): = 508.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3774 Y= 0.0000 Z= 0.0000 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5693 ZZ= -38.5576 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2192 ZZ= -2.7690 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8055 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2166 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6587 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8780 YYYY= -295.4371 ZZZZ= -60.8376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1376 ZZZX= 0.0000 ZZZY= 1.8242 XXYY= -102.0977 XXZZ= -65.2253 YYZZ= -67.0430 XXYZ= -3.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185615975940D+02 E-N=-9.769126695443D+02 KE= 2.310703160520D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C6H8|SPK15|22-Jan- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine||cyclohexadiene2_631Gd||0,1|C,-0.1015649668,1.4214962883,-0.1193 443505|C,1.207340289,0.74015738,0.2116349436|C,1.2073419911,-0.7401575 286,-0.2116248319|C,-0.1015661785,-1.4214962597,0.119343302|C,-1.24808 61899,-0.7216047807,0.1321909433|C,-1.2480849639,0.7216049664,-0.13220 17967|H,-0.103564735,2.4972040134,-0.2816605092|H,2.0492406651,1.26315 03907,-0.2570740257|H,1.3729601072,-0.8126774635,-1.3003571453|H,-0.10 35674847,-2.4972039791,0.281659475|H,-2.198813443,-1.2156484577,0.3199 702594|H,-2.1988105452,1.2156487753,-0.319989227|H,2.0492383069,-1.263 1506589,0.2570912966|H,1.3729491478,0.8126773141,1.3003686662||Version =EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=3.485e-009|RMSF=4.090 e-006|Dipole=0.148473,0.,0.0000006|Quadrupole=1.1522516,0.8790041,-2.0 312557,0.0000017,0.0000136,-0.4118125|PG=C01 [X(C6H8)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:32:37 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" --------------------- cyclohexadiene2_631Gd --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1015649668,1.4214962883,-0.1193443505 C,0,1.207340289,0.74015738,0.2116349436 C,0,1.2073419911,-0.7401575286,-0.2116248319 C,0,-0.1015661785,-1.4214962597,0.119343302 C,0,-1.2480861899,-0.7216047807,0.1321909433 C,0,-1.2480849639,0.7216049664,-0.1322017967 H,0,-0.103564735,2.4972040134,-0.2816605092 H,0,2.0492406651,1.2631503907,-0.2570740257 H,0,1.3729601072,-0.8126774635,-1.3003571453 H,0,-0.1035674847,-2.4972039791,0.281659475 H,0,-2.198813443,-1.2156484577,0.3199702594 H,0,-2.1988105452,1.2156487753,-0.319989227 H,0,2.0492383069,-1.2631506589,0.2570912966 H,0,1.3729491478,0.8126773141,1.3003686662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5396 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1036 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4025 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.6683 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8094 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.9015 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.8639 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.4318 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.945 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 109.5344 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 105.9718 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9015 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.5344 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 109.945 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.4318 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.8639 calculate D2E/DX2 analytically ! ! A15 A(9,3,13) 105.9718 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.4025 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 118.6683 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.8094 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7146 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.7297 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.5456 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7146 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.7297 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5456 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.0986 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 153.2383 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -90.8223 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.8472 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -30.7075 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 85.2319 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -1.935 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 176.8858 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -177.9039 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.917 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -42.2352 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 78.0443 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -165.8933 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -165.8933 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -45.6138 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 70.4486 calculate D2E/DX2 analytically ! ! D17 D(14,2,3,4) 78.0443 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,9) -161.6761 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,13) -45.6138 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 30.0987 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -153.8472 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -90.8223 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 85.2319 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,5) 153.2383 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,10) -30.7075 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -1.935 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) 176.8858 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -177.9039 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.917 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -13.8017 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 167.3521 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 167.3521 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -11.4941 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 -0.101565 1.421496 -0.119344 2 6 0 1.207340 0.740157 0.211635 3 6 0 1.207342 -0.740158 -0.211625 4 6 0 -0.101566 -1.421496 0.119343 5 6 0 -1.248086 -0.721605 0.132191 6 6 0 -1.248085 0.721605 -0.132202 7 1 0 -0.103565 2.497204 -0.281661 8 1 0 2.049241 1.263150 -0.257074 9 1 0 1.372960 -0.812677 -1.300357 10 1 0 -0.103567 -2.497204 0.281659 11 1 0 -2.198813 -1.215648 0.319970 12 1 0 -2.198811 1.215649 -0.319989 13 1 0 2.049238 -1.263151 0.257091 14 1 0 1.372949 0.812677 1.300369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512284 0.000000 3 C 2.528735 1.539637 0.000000 4 C 2.852995 2.528735 1.512284 0.000000 5 C 2.443494 2.858702 2.479452 1.343325 0.000000 6 C 1.343325 2.479452 2.858702 2.443494 1.467228 7 H 1.087887 2.247004 3.493407 3.939165 3.441211 8 H 2.161020 1.096360 2.173500 3.460490 3.868222 9 H 2.925841 2.173671 1.103642 2.135518 2.988373 10 H 3.939165 3.493407 2.247004 1.087887 2.117786 11 H 3.397938 3.929223 3.480026 2.116854 1.087760 12 H 2.116854 3.480026 3.929223 3.397938 2.204834 13 H 3.460490 2.173500 1.096360 2.161020 3.343833 14 H 2.135518 1.103642 2.173671 2.925841 3.253996 6 7 8 9 10 6 C 0.000000 7 H 2.117786 0.000000 8 H 3.343833 2.481545 0.000000 9 H 3.253996 3.764729 2.419681 0.000000 10 H 3.441211 5.026076 4.366358 2.742360 0.000000 11 H 2.204834 4.305497 4.952109 3.942767 2.456401 12 H 1.087760 2.456401 4.248783 4.222887 4.305497 13 H 3.868222 4.366358 2.578093 1.756680 2.481545 14 H 2.988373 2.742360 1.756680 3.066847 3.764729 11 12 13 14 11 H 0.000000 12 H 2.514111 0.000000 13 H 4.248783 4.952109 0.000000 14 H 4.222887 3.942767 2.419681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113654 1.425045 -0.064346 2 6 0 1.195252 0.731430 0.240062 3 6 0 1.195252 -0.731430 -0.240062 4 6 0 -0.113655 -1.425045 0.064347 5 6 0 -1.260175 -0.726173 0.104224 6 6 0 -1.260174 0.726173 -0.104224 7 1 0 -0.115655 2.506220 -0.184990 8 1 0 2.037151 1.272138 -0.208099 9 1 0 1.360866 -0.761842 -1.330784 10 1 0 -0.115655 -2.506220 0.184990 11 1 0 -2.210901 -1.227101 0.272784 12 1 0 -2.210901 1.227101 -0.272784 13 1 0 2.037151 -1.272138 0.208099 14 1 0 1.360866 0.761842 1.330784 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547793 5.0411854 2.6740703 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5615975940 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\cyclohexadiene2_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911868 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 21 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.10D-14 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18471 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73481 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48286 -0.43742 -0.41427 Alpha occ. eigenvalues -- -0.40957 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20555 Alpha virt. eigenvalues -- -0.01710 0.08741 0.09760 0.13980 0.14122 Alpha virt. eigenvalues -- 0.15344 0.16855 0.17390 0.19452 0.21214 Alpha virt. eigenvalues -- 0.23454 0.25636 0.26988 0.34214 0.40886 Alpha virt. eigenvalues -- 0.48234 0.48783 0.53099 0.55218 0.58232 Alpha virt. eigenvalues -- 0.58618 0.60158 0.60877 0.63740 0.64307 Alpha virt. eigenvalues -- 0.64832 0.66196 0.72456 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85021 0.85167 0.86527 0.87667 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94336 0.95277 0.96498 Alpha virt. eigenvalues -- 1.06329 1.06650 1.08645 1.16667 1.25077 Alpha virt. eigenvalues -- 1.34533 1.38597 1.41101 1.50859 1.51744 Alpha virt. eigenvalues -- 1.57892 1.59855 1.70364 1.72760 1.85289 Alpha virt. eigenvalues -- 1.86098 1.90214 1.93352 1.94362 2.00715 Alpha virt. eigenvalues -- 2.03640 2.05494 2.18145 2.18776 2.22656 Alpha virt. eigenvalues -- 2.23829 2.32793 2.38337 2.38947 2.52028 Alpha virt. eigenvalues -- 2.53028 2.55996 2.60912 2.67933 2.69186 Alpha virt. eigenvalues -- 2.74449 2.94594 3.17485 4.09922 4.16096 Alpha virt. eigenvalues -- 4.17207 4.37332 4.38661 4.60239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934258 0.371961 -0.028052 -0.039855 -0.032212 0.665111 2 C 0.371961 5.031049 0.372961 -0.028052 -0.027369 -0.035441 3 C -0.028052 0.372961 5.031049 0.371961 -0.035441 -0.027369 4 C -0.039855 -0.028052 0.371961 4.934258 0.665111 -0.032212 5 C -0.032212 -0.027369 -0.035441 0.665111 4.826543 0.435983 6 C 0.665111 -0.035441 -0.027369 -0.032212 0.435983 4.826543 7 H 0.361438 -0.051526 0.003777 0.000278 0.005068 -0.035831 8 H -0.029602 0.364903 -0.032912 0.003800 0.000777 0.003143 9 H 0.001473 -0.036899 0.359876 -0.041262 -0.007371 0.003809 10 H 0.000278 0.003777 -0.051526 0.361438 -0.035831 0.005068 11 H 0.005827 -0.000093 0.006481 -0.050021 0.361584 -0.047881 12 H -0.050021 0.006481 -0.000093 0.005827 -0.047881 0.361584 13 H 0.003800 -0.032912 0.364903 -0.029602 0.003143 0.000777 14 H -0.041262 0.359876 -0.036899 0.001473 0.003809 -0.007371 7 8 9 10 11 12 1 C 0.361438 -0.029602 0.001473 0.000278 0.005827 -0.050021 2 C -0.051526 0.364903 -0.036899 0.003777 -0.000093 0.006481 3 C 0.003777 -0.032912 0.359876 -0.051526 0.006481 -0.000093 4 C 0.000278 0.003800 -0.041262 0.361438 -0.050021 0.005827 5 C 0.005068 0.000777 -0.007371 -0.035831 0.361584 -0.047881 6 C -0.035831 0.003143 0.003809 0.005068 -0.047881 0.361584 7 H 0.600687 -0.004162 0.000036 0.000013 -0.000167 -0.008024 8 H -0.004162 0.599609 -0.006975 -0.000140 0.000009 -0.000148 9 H 0.000036 -0.006975 0.606476 0.002543 -0.000178 0.000007 10 H 0.000013 -0.000140 0.002543 0.600687 -0.008024 -0.000167 11 H -0.000167 0.000009 -0.000178 -0.008024 0.614978 -0.005102 12 H -0.008024 -0.000148 0.000007 -0.000167 -0.005102 0.614978 13 H -0.000140 -0.000084 -0.037738 -0.004162 -0.000148 0.000009 14 H 0.002543 -0.037738 0.006698 0.000036 0.000007 -0.000178 13 14 1 C 0.003800 -0.041262 2 C -0.032912 0.359876 3 C 0.364903 -0.036899 4 C -0.029602 0.001473 5 C 0.003143 0.003809 6 C 0.000777 -0.007371 7 H -0.000140 0.002543 8 H -0.000084 -0.037738 9 H -0.037738 0.006698 10 H -0.004162 0.000036 11 H -0.000148 0.000007 12 H 0.000009 -0.000178 13 H 0.599609 -0.006975 14 H -0.006975 0.606476 Mulliken charges: 1 1 C -0.123140 2 C -0.298716 3 C -0.298716 4 C -0.123140 5 C -0.115914 6 C -0.115914 7 H 0.126013 8 H 0.139521 9 H 0.149506 10 H 0.126013 11 H 0.122730 12 H 0.122730 13 H 0.139521 14 H 0.149506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002873 2 C -0.009689 3 C -0.009689 4 C 0.002873 5 C 0.006816 6 C 0.006816 APT charges: 1 1 C -0.029422 2 C 0.103929 3 C 0.103929 4 C -0.029422 5 C 0.000923 6 C 0.000923 7 H -0.002463 8 H -0.031002 9 H -0.043320 10 H -0.002463 11 H 0.001355 12 H 0.001355 13 H -0.031002 14 H -0.043320 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031885 2 C 0.029607 3 C 0.029607 4 C -0.031885 5 C 0.002278 6 C 0.002278 Electronic spatial extent (au): = 508.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3774 Y= 0.0000 Z= 0.0000 Tot= 0.3774 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5693 ZZ= -38.5576 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2192 ZZ= -2.7690 XY= 0.0000 XZ= 0.0000 YZ= -0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8055 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2166 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6587 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6677 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8780 YYYY= -295.4371 ZZZZ= -60.8376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1376 ZZZX= 0.0000 ZZZY= 1.8242 XXYY= -102.0977 XXZZ= -65.2253 YYZZ= -67.0430 XXYZ= -3.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185615975940D+02 E-N=-9.769126710378D+02 KE= 2.310703165434D+02 Exact polarizability: 69.199 0.000 69.200 0.000 -1.587 34.743 Approx polarizability: 104.989 0.000 105.297 0.000 -2.450 51.103 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 --- -12.5826 -7.8658 -4.9669 -0.0008 -0.0008 -0.0003 Low frequencies --- 189.2562 300.9815 480.9099 Diagonal vibrational polarizability: 0.9945319 1.1419983 3.9890425 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 -- 189.2562 300.9811 480.9099 Red. masses -- 1.7772 2.2136 2.7295 Frc consts -- 0.0375 0.1182 0.3719 IR Inten -- 0.5316 0.7638 5.2736 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 -0.05 2 6 -0.04 -0.05 0.14 0.05 0.01 -0.04 0.13 0.13 0.07 3 6 -0.04 0.05 -0.14 -0.05 0.01 -0.04 -0.13 0.13 0.07 4 6 0.02 0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 -0.05 5 6 0.02 0.01 0.09 -0.02 -0.03 -0.13 -0.11 -0.11 0.04 6 6 0.02 -0.01 -0.09 0.02 -0.03 -0.13 0.11 -0.11 0.04 7 1 0.06 -0.03 -0.17 -0.05 0.03 0.45 -0.04 -0.08 -0.34 8 1 0.07 0.00 0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 9 1 -0.29 0.28 -0.18 -0.34 0.08 -0.09 -0.31 0.33 0.03 10 1 0.06 0.03 0.17 0.05 0.03 0.45 0.04 -0.08 -0.34 11 1 0.04 0.04 0.24 -0.04 0.01 -0.13 -0.17 -0.06 -0.15 12 1 0.04 -0.04 -0.24 0.04 0.01 -0.13 0.17 -0.06 -0.15 13 1 0.07 0.00 -0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 14 1 -0.29 -0.28 0.18 0.34 0.08 -0.09 0.31 0.33 0.03 4 5 6 A A A Frequencies -- 519.3807 572.5652 674.7551 Red. masses -- 2.1597 5.4055 1.2805 Frc consts -- 0.3433 1.0441 0.3435 IR Inten -- 0.2283 0.1699 51.8336 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.15 0.00 0.34 0.01 -0.04 0.01 0.06 2 6 -0.01 -0.02 -0.01 -0.19 0.06 -0.03 -0.02 -0.04 0.01 3 6 -0.01 0.02 0.01 -0.19 -0.06 0.03 0.02 -0.04 0.01 4 6 0.03 0.00 0.15 0.00 -0.34 -0.01 0.04 0.01 0.06 5 6 0.00 -0.02 -0.17 0.21 -0.03 0.03 0.05 0.04 0.02 6 6 0.00 0.02 0.17 0.21 0.03 -0.03 -0.05 0.04 0.02 7 1 0.01 0.02 0.02 -0.07 0.36 0.19 0.10 -0.05 -0.45 8 1 0.13 -0.05 0.23 -0.03 -0.19 -0.03 -0.13 -0.01 -0.16 9 1 -0.31 0.07 -0.04 -0.18 -0.07 0.03 -0.19 -0.02 -0.03 10 1 0.01 -0.02 -0.02 -0.07 -0.36 -0.19 -0.10 -0.05 -0.45 11 1 -0.04 -0.08 -0.52 0.06 0.22 -0.05 0.03 -0.07 -0.43 12 1 -0.04 0.08 0.52 0.06 -0.22 0.05 -0.03 -0.07 -0.43 13 1 0.13 0.05 -0.23 -0.03 0.19 0.03 0.13 -0.01 -0.16 14 1 -0.31 -0.07 0.04 -0.18 0.07 -0.03 0.19 -0.02 -0.03 7 8 9 A A A Frequencies -- 765.2173 781.6860 858.7728 Red. masses -- 1.6612 1.4977 3.3426 Frc consts -- 0.5731 0.5392 1.4524 IR Inten -- 8.0460 0.7955 0.5490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.08 0.01 -0.05 -0.03 -0.10 0.13 -0.03 2 6 -0.01 -0.03 0.09 0.00 -0.01 -0.03 0.20 0.16 0.06 3 6 0.01 -0.03 0.09 0.00 0.01 0.03 0.20 -0.16 -0.06 4 6 0.02 -0.05 -0.08 0.01 0.05 0.03 -0.10 -0.13 0.03 5 6 0.09 0.06 -0.02 0.01 0.04 0.13 -0.08 -0.02 0.04 6 6 -0.09 0.06 -0.02 0.01 -0.04 -0.13 -0.08 0.02 -0.04 7 1 0.07 -0.02 0.16 -0.07 0.02 0.62 -0.31 0.15 0.06 8 1 -0.13 -0.16 -0.31 0.03 -0.01 0.04 0.25 0.29 0.30 9 1 -0.22 0.42 0.03 -0.10 0.00 0.01 -0.05 -0.04 -0.10 10 1 -0.07 -0.02 0.16 -0.07 -0.02 -0.62 -0.31 -0.15 -0.06 11 1 0.13 0.06 0.23 -0.02 -0.03 -0.26 -0.14 0.04 -0.05 12 1 -0.13 0.06 0.23 -0.02 0.03 0.26 -0.14 -0.04 0.05 13 1 0.13 -0.16 -0.31 0.03 0.01 -0.04 0.25 -0.29 -0.30 14 1 0.22 0.42 0.03 -0.10 0.00 -0.01 -0.05 0.04 0.10 10 11 12 A A A Frequencies -- 938.1862 971.1966 972.5694 Red. masses -- 2.2690 2.7570 1.3135 Frc consts -- 1.1767 1.5322 0.7320 IR Inten -- 5.3712 0.6524 2.1752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 -0.07 2 6 0.15 -0.05 0.03 -0.03 0.09 0.04 -0.03 -0.02 0.00 3 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 0.03 -0.02 0.00 4 6 0.08 0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 -0.07 5 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 -0.02 -0.01 0.08 6 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 0.02 -0.01 0.08 7 1 -0.23 0.15 -0.05 -0.42 -0.11 -0.11 -0.06 0.09 0.43 8 1 0.33 -0.34 0.04 -0.11 0.19 0.02 -0.02 -0.08 -0.05 9 1 -0.13 -0.16 0.03 -0.05 -0.12 -0.04 0.02 0.08 -0.01 10 1 0.23 0.15 -0.05 -0.42 0.11 0.11 0.06 0.09 0.43 11 1 0.18 -0.24 0.08 0.04 0.38 -0.05 -0.07 -0.12 -0.51 12 1 -0.18 -0.24 0.08 0.04 -0.38 0.05 0.07 -0.12 -0.51 13 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 0.02 -0.08 -0.05 14 1 0.13 -0.16 0.03 -0.05 0.12 0.04 -0.02 0.08 -0.01 13 14 15 A A A Frequencies -- 989.2780 1012.6208 1053.4392 Red. masses -- 1.2516 3.2647 1.9997 Frc consts -- 0.7217 1.9723 1.3074 IR Inten -- 0.0434 2.6475 1.1037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.01 -0.17 -0.01 0.01 0.01 -0.10 2 6 0.00 -0.02 0.01 0.17 0.09 -0.03 -0.02 0.01 0.18 3 6 0.00 0.02 -0.01 -0.17 0.09 -0.03 -0.02 -0.01 -0.18 4 6 -0.01 -0.01 -0.05 -0.01 -0.17 -0.01 0.01 -0.01 0.10 5 6 0.01 0.02 0.08 0.17 0.09 0.02 -0.01 -0.02 0.00 6 6 0.01 -0.02 -0.08 -0.17 0.09 0.02 -0.01 0.02 0.00 7 1 0.04 -0.04 -0.39 0.00 -0.14 0.21 0.02 0.04 0.14 8 1 -0.01 -0.03 -0.02 0.26 0.19 0.26 -0.28 0.02 -0.29 9 1 0.06 0.04 0.00 0.09 -0.21 0.02 0.48 -0.12 -0.09 10 1 0.04 0.04 0.39 0.00 -0.14 0.21 0.02 -0.04 -0.14 11 1 -0.07 -0.05 -0.56 0.14 0.04 -0.30 -0.04 -0.01 -0.14 12 1 -0.07 0.05 0.56 -0.14 0.04 -0.30 -0.04 0.01 0.14 13 1 -0.01 0.03 0.02 -0.26 0.19 0.26 -0.28 -0.02 0.29 14 1 0.06 -0.04 0.00 -0.09 -0.21 0.02 0.48 0.12 0.09 16 17 18 A A A Frequencies -- 1078.0202 1182.5559 1201.1597 Red. masses -- 1.7038 1.0322 1.1379 Frc consts -- 1.1666 0.8504 0.9673 IR Inten -- 2.0284 0.0086 4.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 2 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 3 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 4 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 7 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.13 -0.01 -0.07 8 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 9 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 10 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.13 -0.01 -0.07 11 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 12 1 -0.16 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 13 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 14 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.4512 1280.8992 1369.8150 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9320 5.0346 0.5167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.01 -0.03 0.02 -0.03 -0.05 -0.01 -0.01 2 6 0.00 -0.02 0.00 0.01 -0.06 -0.05 -0.05 0.07 0.00 3 6 0.00 -0.02 0.00 0.01 0.06 0.05 0.05 0.07 0.00 4 6 0.04 -0.03 0.01 -0.03 -0.02 0.03 0.05 -0.01 -0.01 5 6 -0.02 0.03 0.01 0.04 -0.01 0.00 0.02 -0.04 0.01 6 6 0.02 0.03 0.01 0.04 0.01 0.00 -0.02 -0.04 0.01 7 1 -0.53 -0.04 -0.08 -0.20 0.02 0.00 0.33 0.00 0.04 8 1 0.05 -0.12 -0.02 -0.27 0.42 0.00 0.23 -0.39 -0.03 9 1 0.05 0.07 0.00 0.10 0.37 0.06 -0.12 -0.19 -0.02 10 1 0.53 -0.04 -0.08 -0.20 -0.02 0.00 -0.33 0.00 0.04 11 1 -0.21 0.37 -0.05 0.13 -0.19 0.00 -0.16 0.30 -0.03 12 1 0.21 0.37 -0.05 0.13 0.19 0.00 0.16 0.30 -0.03 13 1 -0.05 -0.12 -0.02 -0.27 -0.42 0.00 -0.23 -0.39 -0.03 14 1 -0.05 0.07 0.00 0.10 -0.37 -0.06 0.12 -0.19 -0.02 22 23 24 A A A Frequencies -- 1379.3808 1418.4968 1456.0245 Red. masses -- 1.5661 1.5849 1.6794 Frc consts -- 1.7557 1.8790 2.0976 IR Inten -- 2.7521 1.4579 0.0662 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 2 6 -0.05 0.14 -0.03 -0.10 0.06 0.00 0.01 0.00 0.00 3 6 -0.05 -0.14 0.03 0.10 0.06 0.00 0.01 0.00 0.00 4 6 0.03 0.03 0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 6 -0.02 0.01 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 6 6 -0.02 -0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 7 1 0.13 -0.02 0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 0.12 -0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 9 1 0.26 0.59 0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 10 1 0.13 0.02 -0.02 0.30 -0.06 -0.03 0.49 -0.05 -0.06 11 1 -0.06 0.08 -0.02 0.22 -0.38 0.03 0.28 -0.35 0.03 12 1 -0.06 -0.08 0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 13 1 0.12 0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 14 1 0.26 -0.59 -0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 25 26 27 A A A Frequencies -- 1499.0388 1510.5730 1659.4881 Red. masses -- 1.0805 1.1067 7.0653 Frc consts -- 1.4306 1.4879 11.4638 IR Inten -- 1.7466 2.1582 1.6139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 0.03 2 6 0.04 0.03 0.03 -0.05 -0.03 -0.03 -0.03 -0.03 -0.02 3 6 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.03 0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 -0.03 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 -0.01 6 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 0.01 7 1 0.01 0.00 0.00 -0.06 -0.01 -0.01 -0.24 0.19 -0.07 8 1 -0.16 -0.10 -0.47 0.15 0.10 0.47 -0.21 0.19 -0.08 9 1 0.42 -0.24 0.09 0.43 -0.21 0.09 -0.10 -0.03 -0.01 10 1 -0.01 0.00 0.00 -0.06 0.01 0.01 -0.24 -0.19 0.07 11 1 0.01 -0.03 0.00 -0.02 0.02 -0.01 -0.04 -0.17 0.04 12 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.04 0.17 -0.04 13 1 0.16 -0.10 -0.47 0.15 -0.10 -0.47 -0.21 -0.19 0.08 14 1 -0.42 -0.24 0.09 0.43 0.21 -0.09 -0.10 0.03 0.01 28 29 30 A A A Frequencies -- 1724.3273 2979.9390 2991.0964 Red. masses -- 5.3621 1.0749 1.0699 Frc consts -- 9.3935 5.6237 5.6398 IR Inten -- 0.5242 14.8589 63.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.00 0.01 0.00 0.05 0.02 0.01 0.05 3 6 -0.04 0.01 0.00 0.01 0.00 -0.05 -0.02 0.01 0.05 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 -0.13 -0.08 0.09 9 1 -0.07 0.01 -0.01 -0.10 0.01 0.69 0.09 -0.01 -0.68 10 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 11 1 0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 0.13 -0.08 0.09 14 1 0.07 0.01 -0.01 -0.10 -0.01 -0.69 -0.09 -0.01 -0.68 31 32 33 A A A Frequencies -- 3075.7339 3076.0620 3166.1236 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0879 6.0545 6.4003 IR Inten -- 25.3530 42.0007 0.2016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 -0.04 -0.03 0.04 -0.04 -0.03 0.03 0.00 0.00 0.00 3 6 0.04 -0.03 0.04 -0.04 0.03 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 7 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.42 0.05 8 1 0.52 0.33 -0.29 0.54 0.35 -0.29 -0.02 -0.01 0.01 9 1 0.03 -0.01 -0.16 -0.02 0.01 0.05 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.42 0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 -0.09 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 -0.09 13 1 -0.52 0.33 -0.29 0.54 -0.35 0.29 0.02 -0.01 0.01 14 1 -0.03 -0.01 -0.16 -0.02 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.2100 3187.6960 3197.0617 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6161 IR Inten -- 7.3363 58.2531 23.5328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 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 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 6 -0.03 -0.02 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 6 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 7 1 0.00 0.57 -0.06 0.00 0.56 -0.06 0.00 -0.40 0.05 8 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.40 -0.05 11 1 0.35 0.19 -0.06 0.38 0.19 -0.07 0.50 0.27 -0.09 12 1 0.35 -0.19 0.06 -0.38 0.19 -0.07 0.50 -0.27 0.09 13 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03660 357.99937 674.90417 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00110 Z 0.00000 0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05478 5.04119 2.67407 Zero-point vibrational energy 322399.4 (Joules/Mol) 77.05530 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.30 433.04 691.92 747.27 823.79 (Kelvin) 970.82 1100.98 1124.67 1235.58 1349.84 1397.33 1399.31 1423.35 1456.93 1515.66 1551.03 1701.43 1728.20 1745.88 1842.93 1970.86 1984.62 2040.90 2094.89 2156.78 2173.37 2387.63 2480.92 4287.46 4303.52 4425.29 4425.76 4555.34 4565.54 4586.38 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094538 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324374 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.345 Vibration 1 0.633 1.855 2.235 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.327934D-43 -43.484214 -100.126102 Total V=0 0.994598D+13 12.997648 29.928189 Vib (Bot) 0.110770D-55 -55.955578 -128.842480 Vib (Bot) 1 0.105780D+01 0.024402 0.056187 Vib (Bot) 2 0.631507D+00 -0.199622 -0.459646 Vib (Bot) 3 0.347500D+00 -0.459046 -1.056991 Vib (Bot) 4 0.310958D+00 -0.507299 -1.168098 Vib (Bot) 5 0.268118D+00 -0.571673 -1.316327 Vib (V=0) 0.335956D+01 0.526283 1.211811 Vib (V=0) 1 0.167001D+01 0.222720 0.512832 Vib (V=0) 2 0.130548D+01 0.115771 0.266572 Vib (V=0) 3 0.110890D+01 0.044891 0.103366 Vib (V=0) 4 0.108881D+01 0.036951 0.085083 Vib (V=0) 5 0.106735D+01 0.028307 0.065180 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105139D+06 5.021765 11.563041 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003221 0.000001959 0.000009534 2 6 0.000000772 0.000005004 -0.000009504 3 6 0.000000773 -0.000005004 0.000009505 4 6 0.000003220 -0.000001958 -0.000009534 5 6 -0.000004457 0.000007767 -0.000003464 6 6 -0.000004456 -0.000007768 0.000003464 7 1 -0.000001853 -0.000000258 0.000002255 8 1 -0.000000187 0.000003677 0.000000010 9 1 0.000001161 0.000001607 0.000002063 10 1 -0.000001852 0.000000257 -0.000002256 11 1 0.000001342 -0.000002505 0.000000166 12 1 0.000001342 0.000002505 -0.000000166 13 1 -0.000000187 -0.000003677 -0.000000009 14 1 0.000001161 -0.000001608 -0.000002063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009534 RMS 0.000004092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005762 RMS 0.000002088 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05234 0.07531 0.08053 0.09377 0.10156 Eigenvalues --- 0.11041 0.11482 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20183 0.25970 0.27277 0.28423 Eigenvalues --- 0.31774 0.31911 0.32922 0.33643 0.33923 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56514 Eigenvalues --- 0.57608 Angle between quadratic step and forces= 63.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031981 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R2 2.53852 0.00000 0.00000 0.00000 0.00000 2.53851 R3 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R4 2.90949 0.00001 0.00000 0.00006 0.00006 2.90955 R5 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R6 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R7 2.85780 0.00000 0.00000 -0.00001 -0.00001 2.85779 R8 2.08558 0.00000 0.00000 -0.00001 -0.00001 2.08557 R9 2.07182 0.00000 0.00000 0.00001 0.00001 2.07183 R10 2.53852 0.00000 0.00000 0.00000 0.00000 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77266 0.00000 0.00000 -0.00002 -0.00002 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10142 0.00000 0.00000 0.00009 0.00009 2.10151 A2 2.07115 0.00000 0.00000 -0.00004 -0.00004 2.07111 A3 2.10852 0.00000 0.00000 -0.00004 -0.00004 2.10848 A4 1.95305 0.00000 0.00000 0.00012 0.00012 1.95317 A5 1.93494 0.00000 0.00000 -0.00005 -0.00005 1.93489 A6 1.89249 0.00000 0.00000 -0.00003 -0.00003 1.89247 A7 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A8 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A9 1.84956 0.00000 0.00000 -0.00004 -0.00004 1.84951 A10 1.95305 0.00000 0.00000 0.00012 0.00012 1.95317 A11 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A12 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A13 1.89249 0.00000 0.00000 -0.00003 -0.00003 1.89247 A14 1.93494 0.00000 0.00000 -0.00005 -0.00005 1.93489 A15 1.84956 0.00000 0.00000 -0.00004 -0.00004 1.84951 A16 2.10142 0.00000 0.00000 0.00009 0.00009 2.10151 A17 2.07115 0.00000 0.00000 -0.00004 -0.00004 2.07111 A18 2.10852 0.00000 0.00000 -0.00004 -0.00004 2.10848 A19 2.10687 0.00000 0.00000 0.00002 0.00002 2.10689 A20 2.10713 0.00000 0.00000 -0.00004 -0.00004 2.10709 A21 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 A22 2.10687 0.00000 0.00000 0.00002 0.00002 2.10689 A23 2.10713 0.00000 0.00000 -0.00004 -0.00004 2.10709 A24 2.06901 0.00000 0.00000 0.00002 0.00002 2.06903 D1 0.52532 0.00000 0.00000 -0.00045 -0.00045 0.52487 D2 2.67451 0.00000 0.00000 -0.00042 -0.00042 2.67410 D3 -1.58515 0.00000 0.00000 -0.00051 -0.00051 -1.58566 D4 -2.68514 0.00000 0.00000 -0.00041 -0.00041 -2.68555 D5 -0.53595 0.00000 0.00000 -0.00037 -0.00037 -0.53632 D6 1.48758 0.00000 0.00000 -0.00047 -0.00047 1.48711 D7 -0.03377 0.00000 0.00000 0.00001 0.00001 -0.03376 D8 3.08724 0.00000 0.00000 0.00005 0.00005 3.08729 D9 -3.10501 0.00000 0.00000 -0.00004 -0.00004 -3.10504 D10 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D11 -0.73714 0.00001 0.00000 0.00066 0.00066 -0.73649 D12 1.36213 0.00000 0.00000 0.00070 0.00070 1.36283 D13 -2.89538 0.00000 0.00000 0.00065 0.00065 -2.89474 D14 -2.89538 0.00000 0.00000 0.00065 0.00065 -2.89474 D15 -0.79611 0.00000 0.00000 0.00069 0.00069 -0.79542 D16 1.22956 0.00000 0.00000 0.00063 0.00063 1.23019 D17 1.36213 0.00000 0.00000 0.00070 0.00070 1.36283 D18 -2.82178 0.00000 0.00000 0.00075 0.00075 -2.82103 D19 -0.79611 0.00000 0.00000 0.00069 0.00069 -0.79542 D20 0.52532 0.00000 0.00000 -0.00045 -0.00045 0.52487 D21 -2.68514 0.00000 0.00000 -0.00041 -0.00041 -2.68555 D22 -1.58515 0.00000 0.00000 -0.00051 -0.00051 -1.58566 D23 1.48758 0.00000 0.00000 -0.00047 -0.00047 1.48711 D24 2.67451 0.00000 0.00000 -0.00042 -0.00042 2.67410 D25 -0.53595 0.00000 0.00000 -0.00037 -0.00037 -0.53632 D26 -0.03377 0.00000 0.00000 0.00001 0.00001 -0.03376 D27 3.08724 0.00000 0.00000 0.00005 0.00005 3.08729 D28 -3.10501 0.00000 0.00000 -0.00004 -0.00004 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24089 0.00000 0.00000 0.00023 0.00023 -0.24065 D31 2.92085 0.00000 0.00000 0.00020 0.00020 2.92104 D32 2.92085 0.00000 0.00000 0.00020 0.00020 2.92104 D33 -0.20061 0.00000 0.00000 0.00016 0.00016 -0.20045 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.022318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0879 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5396 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5123 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1036 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4025 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.6683 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8094 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.9015 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.8639 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.4318 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.945 -DE/DX = 0.0 ! ! A8 A(3,2,14) 109.5344 -DE/DX = 0.0 ! ! A9 A(8,2,14) 105.9718 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9015 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.5344 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.945 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.4318 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.8639 -DE/DX = 0.0 ! ! A15 A(9,3,13) 105.9718 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.4025 -DE/DX = 0.0 ! ! A17 A(3,4,10) 118.6683 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.8094 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7146 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.7297 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.5456 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7146 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.7297 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.0986 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 153.2383 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -90.8223 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -153.8472 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -30.7075 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 85.2319 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -1.935 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 176.8858 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -177.9039 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.917 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -42.2352 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 78.0443 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -165.8933 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -165.8933 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -45.6138 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 70.4486 -DE/DX = 0.0 ! ! D17 D(14,2,3,4) 78.0443 -DE/DX = 0.0 ! ! D18 D(14,2,3,9) -161.6761 -DE/DX = 0.0 ! ! D19 D(14,2,3,13) -45.6138 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 30.0987 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -153.8472 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -90.8223 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 85.2319 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 153.2383 -DE/DX = 0.0 ! ! D25 D(13,3,4,10) -30.7075 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -1.935 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 176.8858 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -177.9039 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.917 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -13.8017 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 167.3521 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 167.3521 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -11.4941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RB3LYP|6-31G(d)|C6H8|SPK15|22-Jan- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||cyclohexadiene2_631Gd||0,1|C,-0.1015649668,1.4214962883,-0.119 3443505|C,1.207340289,0.74015738,0.2116349436|C,1.2073419911,-0.740157 5286,-0.2116248319|C,-0.1015661785,-1.4214962597,0.119343302|C,-1.2480 861899,-0.7216047807,0.1321909433|C,-1.2480849639,0.7216049664,-0.1322 017967|H,-0.103564735,2.4972040134,-0.2816605092|H,2.0492406651,1.2631 503907,-0.2570740257|H,1.3729601072,-0.8126774635,-1.3003571453|H,-0.1 035674847,-2.4972039791,0.281659475|H,-2.198813443,-1.2156484577,0.319 9702594|H,-2.1988105452,1.2156487753,-0.319989227|H,2.0492383069,-1.26 31506589,0.2570912966|H,1.3729491478,0.8126773141,1.3003686662||Versio 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Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:34:24 2018.