Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 528. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- reactants-app ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95632 -0.21894 -0.14653 H -2.97504 -1.29341 -0.15375 H -3.87302 0.27459 -0.40775 C -1.87023 0.45415 0.16904 H -1.89034 1.53089 0.16549 C -0.54393 -0.16974 0.52742 H -0.64934 -1.24675 0.60253 H -0.21007 0.1976 1.49284 C 0.54393 0.16974 -0.52742 H 0.64934 1.24675 -0.60253 H 0.21007 -0.1976 -1.49284 C 1.87023 -0.45415 -0.16904 H 1.89034 -1.53089 -0.16549 C 2.95632 0.21894 0.14653 H 2.97504 1.29341 0.15375 H 3.87302 -0.27459 0.40775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.309 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8233 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8675 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6775 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8091 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5056 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9711 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9764 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3488 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7154 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4005 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3419 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4005 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3419 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7154 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9711 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9764 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5056 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8091 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6775 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8233 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.309 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9721 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0917 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1754 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1116 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7606 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.2229 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6724 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2635 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8011 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3035 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2352 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9345 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8303 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.2352 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8303 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9345 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.3035 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6724 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2635 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7606 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8011 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2229 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0917 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1116 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9721 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1754 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956322 -0.218942 -0.146534 2 1 0 -2.975036 -1.293411 -0.153751 3 1 0 -3.873015 0.274593 -0.407746 4 6 0 -1.870229 0.454147 0.169041 5 1 0 -1.890341 1.530888 0.165495 6 6 0 -0.543927 -0.169743 0.527420 7 1 0 -0.649343 -1.246754 0.602526 8 1 0 -0.210075 0.197604 1.492840 9 6 0 0.543927 0.169743 -0.527420 10 1 0 0.649343 1.246754 -0.602526 11 1 0 0.210075 -0.197604 -1.492840 12 6 0 1.870229 -0.454147 -0.169041 13 1 0 1.890341 -1.530888 -0.165495 14 6 0 2.956322 0.218942 0.146534 15 1 0 2.975036 1.293411 0.153751 16 1 0 3.873015 -0.274593 0.407746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074655 0.000000 3 H 1.073375 1.824696 0.000000 4 C 1.316144 2.092546 2.091907 0.000000 5 H 2.072579 3.042227 2.416170 1.076935 0.000000 6 C 2.505252 2.763497 3.486374 1.508891 2.199083 7 H 2.634320 2.446013 3.705025 2.138115 3.073495 8 H 3.225358 3.546744 4.127382 2.138777 2.522456 9 C 3.542300 3.829301 4.419806 2.528654 2.873762 10 H 3.918803 4.448591 4.629769 2.751688 2.668442 11 H 3.440794 3.624760 4.251120 2.741221 3.185829 12 C 4.832332 4.917438 5.794212 3.863978 4.265462 13 H 5.021126 4.871183 6.044396 4.265462 4.876226 14 C 5.936076 6.128490 6.852020 4.832332 5.021126 15 H 6.128490 6.495349 6.946155 4.917438 4.871183 16 H 6.852020 6.946155 7.808176 5.794212 6.044396 6 7 8 9 10 6 C 0.000000 7 H 1.084761 0.000000 8 H 1.085558 1.752651 0.000000 9 C 1.552856 2.169593 2.156558 0.000000 10 H 2.169593 3.058810 2.495971 1.084761 0.000000 11 H 2.156558 2.495971 3.040888 1.085558 1.752651 12 C 2.528654 2.751688 2.741221 1.508891 2.138115 13 H 2.873762 2.668442 3.185829 2.199083 3.073495 14 C 3.542300 3.918803 3.440794 2.505252 2.634320 15 H 3.829301 4.448591 3.624760 2.763497 2.446013 16 H 4.419806 4.629769 4.251120 3.486374 3.705025 11 12 13 14 15 11 H 0.000000 12 C 2.138777 0.000000 13 H 2.522456 1.076935 0.000000 14 C 3.225358 1.316144 2.072579 0.000000 15 H 3.546744 2.092546 3.042227 1.074655 0.000000 16 H 4.127382 2.091907 2.416170 1.073375 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956322 -0.218942 -0.146534 2 1 0 -2.975036 -1.293411 -0.153751 3 1 0 -3.873015 0.274593 -0.407746 4 6 0 -1.870229 0.454147 0.169041 5 1 0 -1.890341 1.530888 0.165495 6 6 0 -0.543927 -0.169743 0.527420 7 1 0 -0.649343 -1.246754 0.602526 8 1 0 -0.210075 0.197604 1.492840 9 6 0 0.543927 0.169743 -0.527420 10 1 0 0.649343 1.246754 -0.602526 11 1 0 0.210075 -0.197604 -1.492840 12 6 0 1.870229 -0.454147 -0.169041 13 1 0 1.890341 -1.530888 -0.165495 14 6 0 2.956322 0.218942 0.146534 15 1 0 2.975036 1.293411 0.153751 16 1 0 3.873015 -0.274593 0.407746 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9055647 1.3638489 1.3466218 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0946533576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.609548186 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81016 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38036 -0.35149 -0.34129 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16312 0.19169 0.19233 Alpha virt. eigenvalues -- 0.19684 0.20900 0.24097 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50990 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58118 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65289 0.67156 0.68470 0.69644 0.70104 Alpha virt. eigenvalues -- 0.75213 0.76898 0.79557 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91331 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18439 1.19745 1.31240 1.32492 1.34806 Alpha virt. eigenvalues -- 1.37442 1.47138 1.49153 1.60032 1.61916 Alpha virt. eigenvalues -- 1.68261 1.71871 1.75974 1.84558 1.91062 Alpha virt. eigenvalues -- 1.92667 1.95288 2.00602 2.00712 2.02947 Alpha virt. eigenvalues -- 2.10829 2.14552 2.21390 2.25218 2.26407 Alpha virt. eigenvalues -- 2.37026 2.38052 2.43406 2.47889 2.51597 Alpha virt. eigenvalues -- 2.61159 2.64065 2.79179 2.80636 2.87305 Alpha virt. eigenvalues -- 2.94870 4.11923 4.14380 4.19008 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993760 0.370518 0.366700 0.696101 -0.049095 -0.032575 2 H 0.370518 0.575948 -0.045748 -0.035489 0.006652 -0.013611 3 H 0.366700 -0.045748 0.570549 -0.024940 -0.008986 0.005339 4 C 0.696101 -0.035489 -0.024940 4.758298 0.368939 0.389221 5 H -0.049095 0.006652 -0.008986 0.368939 0.610587 -0.057384 6 C -0.032575 -0.013611 0.005339 0.389221 -0.057384 5.051657 7 H -0.007220 0.007239 0.000047 -0.037332 0.005549 0.369320 8 H 0.001487 0.000174 -0.000224 -0.031319 -0.002379 0.364677 9 C -0.002431 0.000233 -0.000113 -0.043176 -0.001889 0.355110 10 H 0.000078 0.000025 0.000005 -0.002160 0.003953 -0.038312 11 H 0.002029 0.000100 -0.000066 0.000365 -0.000183 -0.043132 12 C -0.000024 -0.000013 0.000002 0.004244 0.000007 -0.043176 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002431 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.007220 0.001487 -0.002431 0.000078 0.002029 -0.000024 2 H 0.007239 0.000174 0.000233 0.000025 0.000100 -0.000013 3 H 0.000047 -0.000224 -0.000113 0.000005 -0.000066 0.000002 4 C -0.037332 -0.031319 -0.043176 -0.002160 0.000365 0.004244 5 H 0.005549 -0.002379 -0.001889 0.003953 -0.000183 0.000007 6 C 0.369320 0.364677 0.355110 -0.038312 -0.043132 -0.043176 7 H 0.594868 -0.035778 -0.038312 0.005538 -0.004714 -0.002160 8 H -0.035778 0.592121 -0.043132 -0.004714 0.006383 0.000365 9 C -0.038312 -0.043132 5.051657 0.369320 0.364677 0.389221 10 H 0.005538 -0.004714 0.369320 0.594868 -0.035778 -0.037332 11 H -0.004714 0.006383 0.364677 -0.035778 0.592121 -0.031319 12 C -0.002160 0.000365 0.389221 -0.037332 -0.031319 4.758298 13 H 0.003953 -0.000183 -0.057384 0.005549 -0.002379 0.368939 14 C 0.000078 0.002029 -0.032575 -0.007220 0.001487 0.696101 15 H 0.000025 0.000100 -0.013611 0.007239 0.000174 -0.035489 16 H 0.000005 -0.000066 0.005339 0.000047 -0.000224 -0.024940 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002431 0.000233 -0.000113 7 H 0.003953 0.000078 0.000025 0.000005 8 H -0.000183 0.002029 0.000100 -0.000066 9 C -0.057384 -0.032575 -0.013611 0.005339 10 H 0.005549 -0.007220 0.007239 0.000047 11 H -0.002379 0.001487 0.000174 -0.000224 12 C 0.368939 0.696101 -0.035489 -0.024940 13 H 0.610587 -0.049095 0.006652 -0.008986 14 C -0.049095 4.993760 0.370518 0.366700 15 H 0.006652 0.370518 0.575948 -0.045748 16 H -0.008986 0.366700 -0.045748 0.570549 Mulliken charges: 1 1 C -0.339326 2 H 0.133971 3 H 0.137435 4 C -0.042723 5 H 0.124224 6 C -0.302934 7 H 0.138893 8 H 0.150459 9 C -0.302934 10 H 0.138893 11 H 0.150459 12 C -0.042723 13 H 0.124224 14 C -0.339326 15 H 0.133971 16 H 0.137435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067920 4 C 0.081501 6 C -0.013582 9 C -0.013582 12 C 0.081501 14 C -0.067920 Electronic spatial extent (au): = 908.1968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4327 YY= -35.6270 ZZ= -40.3331 XY= -0.1197 XZ= 1.2055 YZ= 0.2613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3018 YY= 2.5039 ZZ= -2.2022 XY= -0.1197 XZ= 1.2055 YZ= 0.2613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9399 YYYY= -98.7770 ZZZZ= -86.3321 XXXY= -6.2958 XXXZ= 27.8018 YYYX= 0.9400 YYYZ= 0.2314 ZZZX= -0.1019 ZZZY= 1.1445 XXYY= -182.6369 XXZZ= -209.6660 YYZZ= -33.1644 XXYZ= -1.1652 YYXZ= 0.2566 ZZXY= -0.1623 N-N= 2.130946533576D+02 E-N=-9.683898236904D+02 KE= 2.325012202869D+02 Symmetry AG KE= 1.178147018588D+02 Symmetry AU KE= 1.146865184281D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010359883 -0.004747782 -0.002933658 2 1 -0.000125397 -0.010010450 0.000016483 3 1 -0.008666306 0.004423461 -0.002540300 4 6 0.019012339 -0.001574460 0.007196303 5 1 -0.000415008 0.010240913 -0.000324916 6 6 -0.003588395 0.008494108 -0.012525082 7 1 -0.000996807 -0.008112128 0.001383486 8 1 0.002839553 0.002116246 0.007754431 9 6 0.003588395 -0.008494108 0.012525082 10 1 0.000996807 0.008112128 -0.001383486 11 1 -0.002839553 -0.002116246 -0.007754431 12 6 -0.019012339 0.001574460 -0.007196303 13 1 0.000415008 -0.010240913 0.000324916 14 6 0.010359883 0.004747782 0.002933658 15 1 0.000125397 0.010010450 -0.000016483 16 1 0.008666306 -0.004423461 0.002540300 ------------------------------------------------------------------- Cartesian Forces: Max 0.019012339 RMS 0.007199552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022399371 RMS 0.005333718 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27410 0.31462 0.31462 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-4.26738757D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352276 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008887 RMS(Int)= 0.00001729 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001729 ClnCor: largest displacement from symmetrization is 5.62D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R4 2.03511 0.01025 0.00000 0.02785 0.02785 2.06297 R5 2.85139 -0.00053 0.00000 -0.00167 -0.00167 2.84972 R6 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.93447 0.00008 0.00000 0.00027 0.00027 2.93475 R9 2.04990 0.00825 0.00000 0.02300 0.02300 2.07290 R10 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R11 2.85139 -0.00053 0.00000 -0.00167 -0.00167 2.84972 R12 2.03511 0.01025 0.00000 0.02785 0.02785 2.06297 R13 2.48715 0.02240 0.00000 0.03537 0.03537 2.52252 R14 2.03080 0.01001 0.00000 0.02700 0.02700 2.05780 R15 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 A1 2.02997 -0.00010 0.00000 -0.00064 -0.00064 2.02934 A2 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A3 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A4 2.08877 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A5 2.17833 0.00157 0.00000 0.00699 0.00699 2.18532 A6 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A7 1.91936 -0.00120 0.00000 -0.00435 -0.00442 1.91494 A8 1.91945 -0.00056 0.00000 -0.00063 -0.00064 1.91881 A9 1.94340 0.00304 0.00000 0.01631 0.01628 1.95968 A10 1.87999 -0.00007 0.00000 -0.00960 -0.00962 1.87037 A11 1.90940 -0.00024 0.00000 0.00238 0.00236 1.91176 A12 1.89092 -0.00107 0.00000 -0.00496 -0.00498 1.88595 A13 1.90940 -0.00024 0.00000 0.00238 0.00236 1.91176 A14 1.89092 -0.00107 0.00000 -0.00496 -0.00498 1.88595 A15 1.94340 0.00304 0.00000 0.01631 0.01628 1.95968 A16 1.87999 -0.00007 0.00000 -0.00960 -0.00962 1.87037 A17 1.91936 -0.00120 0.00000 -0.00435 -0.00442 1.91494 A18 1.91945 -0.00056 0.00000 -0.00063 -0.00064 1.91881 A19 2.01595 -0.00049 0.00000 -0.00170 -0.00170 2.01425 A20 2.17833 0.00157 0.00000 0.00699 0.00699 2.18532 A21 2.08877 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A22 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A23 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A24 2.02997 -0.00010 0.00000 -0.00064 -0.00064 2.02934 D1 -3.14111 0.00002 0.00000 -0.00018 -0.00018 -3.14128 D2 0.01905 0.00009 0.00000 0.00328 0.00328 0.02233 D3 -0.00306 0.00003 0.00000 0.00000 0.00000 -0.00306 D4 -3.12609 0.00010 0.00000 0.00346 0.00346 -3.12263 D5 -0.11799 -0.00061 0.00000 0.00041 0.00042 -0.11757 D6 -2.18555 0.00055 0.00000 0.01523 0.01523 -2.17032 D7 2.00141 0.00029 0.00000 0.01131 0.01129 2.01270 D8 3.04147 -0.00053 0.00000 0.00379 0.00380 3.04527 D9 0.97391 0.00062 0.00000 0.01860 0.01860 0.99252 D10 -1.12231 0.00037 0.00000 0.01468 0.01467 -1.10764 D11 1.01640 -0.00032 0.00000 -0.00685 -0.00689 1.00951 D12 -1.02860 0.00050 0.00000 0.00612 0.00609 -1.02251 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09660 0.00082 0.00000 0.01297 0.01298 1.10958 D16 -1.01640 0.00032 0.00000 0.00685 0.00689 -1.00951 D17 -1.09660 -0.00082 0.00000 -0.01297 -0.01298 -1.10958 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02860 -0.00050 0.00000 -0.00612 -0.00609 1.02251 D20 1.12231 -0.00037 0.00000 -0.01468 -0.01467 1.10764 D21 -2.00141 -0.00029 0.00000 -0.01131 -0.01129 -2.01270 D22 -3.04147 0.00053 0.00000 -0.00379 -0.00380 -3.04527 D23 0.11799 0.00061 0.00000 -0.00041 -0.00042 0.11757 D24 -0.97391 -0.00062 0.00000 -0.01860 -0.01860 -0.99252 D25 2.18555 -0.00055 0.00000 -0.01523 -0.01523 2.17032 D26 -0.01905 -0.00009 0.00000 -0.00328 -0.00328 -0.02233 D27 3.12609 -0.00010 0.00000 -0.00346 -0.00346 3.12263 D28 3.14111 -0.00002 0.00000 0.00018 0.00018 3.14128 D29 0.00306 -0.00003 0.00000 0.00000 0.00000 0.00306 Item Value Threshold Converged? Maximum Force 0.022399 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.078106 0.001800 NO RMS Displacement 0.023488 0.001200 NO Predicted change in Energy=-2.160642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986675 -0.224021 -0.145425 2 1 0 -3.011222 -1.312683 -0.148702 3 1 0 -3.914347 0.279256 -0.408392 4 6 0 -1.879390 0.452422 0.167944 5 1 0 -1.898207 1.543899 0.159153 6 6 0 -0.551264 -0.168989 0.520100 7 1 0 -0.660991 -1.257656 0.597709 8 1 0 -0.216435 0.193722 1.501011 9 6 0 0.551264 0.168989 -0.520100 10 1 0 0.660991 1.257656 -0.597709 11 1 0 0.216435 -0.193722 -1.501011 12 6 0 1.879390 -0.452422 -0.167944 13 1 0 1.898207 -1.543899 -0.159153 14 6 0 2.986675 0.224021 0.145425 15 1 0 3.011222 1.312683 0.148702 16 1 0 3.914347 -0.279256 0.408392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088943 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334861 2.120590 2.122074 0.000000 5 H 2.098350 3.081175 2.446681 1.091675 0.000000 6 C 2.525307 2.794052 3.517576 1.508007 2.208738 7 H 2.651312 2.466525 3.736129 2.143260 3.093824 8 H 3.249537 3.577939 4.162654 2.146955 2.540063 9 C 3.579365 3.876158 4.468369 2.542011 2.889926 10 H 3.963003 4.504819 4.682608 2.772754 2.684077 11 H 3.478282 3.674042 4.298939 2.755975 3.201122 12 C 4.871475 4.965734 5.844704 3.880721 4.285153 13 H 5.060073 4.914882 6.096868 4.285153 4.903935 14 C 5.997186 6.198608 6.923429 4.871475 5.060073 15 H 6.198608 6.576536 7.024374 4.965734 4.914882 16 H 6.923429 7.024374 7.890977 5.844704 6.096868 6 7 8 9 10 6 C 0.000000 7 H 1.096932 0.000000 8 H 1.098115 1.766376 0.000000 9 C 1.553002 2.180453 2.162143 0.000000 10 H 2.180453 3.082767 2.511266 1.096932 0.000000 11 H 2.162143 2.511266 3.057716 1.098115 1.766376 12 C 2.542011 2.772754 2.755975 1.508007 2.143260 13 H 2.889926 2.684077 3.201122 2.208738 3.093824 14 C 3.579365 3.963003 3.478282 2.525307 2.651312 15 H 3.876158 4.504819 3.674042 2.794052 2.466525 16 H 4.468369 4.682608 4.298939 3.517576 3.736129 11 12 13 14 15 11 H 0.000000 12 C 2.146955 0.000000 13 H 2.540063 1.091675 0.000000 14 C 3.249537 1.334861 2.098350 0.000000 15 H 3.577939 2.120590 3.081175 1.088943 0.000000 16 H 4.162654 2.122074 2.446681 1.087665 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986675 -0.224021 -0.145425 2 1 0 -3.011222 -1.312683 -0.148702 3 1 0 -3.914347 0.279256 -0.408392 4 6 0 -1.879390 0.452422 0.167944 5 1 0 -1.898207 1.543899 0.159153 6 6 0 -0.551264 -0.168989 0.520100 7 1 0 -0.660991 -1.257656 0.597709 8 1 0 -0.216435 0.193722 1.501011 9 6 0 0.551264 0.168989 -0.520100 10 1 0 0.660991 1.257656 -0.597709 11 1 0 0.216435 -0.193722 -1.501011 12 6 0 1.879390 -0.452422 -0.167944 13 1 0 1.898207 -1.543899 -0.159153 14 6 0 2.986675 0.224021 0.145425 15 1 0 3.011222 1.312683 0.148702 16 1 0 3.914347 -0.279256 0.408392 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8632247 1.3408491 1.3227399 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4192386940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000086 -0.000316 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=28029734. 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) = -234.611612380 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000549631 0.000958676 0.000241484 2 1 0.000348018 0.000287354 0.000045663 3 1 0.000530106 0.000032243 0.000321922 4 6 0.000946854 -0.001781328 0.000346235 5 1 -0.000668491 -0.000003777 -0.000372156 6 6 -0.001030449 0.001718739 -0.002966173 7 1 0.000187367 -0.000441907 0.000374761 8 1 -0.000042468 -0.000277839 0.000767116 9 6 0.001030449 -0.001718739 0.002966173 10 1 -0.000187367 0.000441907 -0.000374761 11 1 0.000042468 0.000277839 -0.000767116 12 6 -0.000946854 0.001781328 -0.000346235 13 1 0.000668491 0.000003777 0.000372156 14 6 -0.000549631 -0.000958676 -0.000241484 15 1 -0.000348018 -0.000287354 -0.000045663 16 1 -0.000530106 -0.000032243 -0.000321922 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966173 RMS 0.000924171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973622 RMS 0.000581182 Search for a local minimum. Step number 2 out of a maximum of 78 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= -2.06D-03 DEPred=-2.16D-03 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3639D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21838 0.21956 Eigenvalues --- 0.22001 0.22006 0.27315 0.30862 0.31462 Eigenvalues --- 0.34860 0.35331 0.35393 0.35425 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36807 0.37727 Eigenvalues --- 0.62902 0.67101 RFO step: Lambda=-9.80449147D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01836. Iteration 1 RMS(Cart)= 0.00875065 RMS(Int)= 0.00003343 Iteration 2 RMS(Cart)= 0.00004571 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R6 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R7 2.07514 0.00058 -0.00044 0.00252 0.00209 2.07723 R8 2.93475 -0.00153 -0.00001 -0.00548 -0.00548 2.92926 R9 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R10 2.07514 0.00058 -0.00044 0.00252 0.00209 2.07723 R11 2.84972 -0.00184 0.00003 -0.00581 -0.00578 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00065 -0.00171 -0.00236 2.52016 R14 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R15 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 A1 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A3 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A7 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A8 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91772 A9 1.95968 0.00036 -0.00030 0.00337 0.00307 1.96275 A10 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A11 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91205 A12 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A13 1.91176 -0.00009 -0.00004 0.00034 0.00030 1.91205 A14 1.88595 0.00012 0.00009 0.00118 0.00127 1.88722 A15 1.95968 0.00036 -0.00030 0.00337 0.00307 1.96275 A16 1.87037 -0.00024 0.00018 -0.00541 -0.00523 1.86514 A17 1.91494 0.00003 0.00008 0.00119 0.00127 1.91621 A18 1.91881 -0.00021 0.00001 -0.00110 -0.00109 1.91772 A19 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A20 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A22 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A23 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203 D1 -3.14128 -0.00001 0.00000 0.00040 0.00040 -3.14089 D2 0.02233 -0.00008 -0.00006 -0.00303 -0.00308 0.01925 D3 -0.00306 -0.00010 0.00000 -0.00250 -0.00251 -0.00556 D4 -3.12263 -0.00018 -0.00006 -0.00593 -0.00598 -3.12861 D5 -0.11757 -0.00005 -0.00001 0.01383 0.01382 -0.10375 D6 -2.17032 0.00035 -0.00028 0.02036 0.02008 -2.15024 D7 2.01270 0.00010 -0.00021 0.01740 0.01720 2.02990 D8 3.04527 -0.00011 -0.00007 0.01063 0.01055 3.05582 D9 0.99252 0.00030 -0.00034 0.01716 0.01682 1.00933 D10 -1.10764 0.00004 -0.00027 0.01420 0.01393 -1.09371 D11 1.00951 -0.00022 0.00013 -0.00404 -0.00392 1.00559 D12 -1.02251 0.00005 -0.00011 0.00155 0.00144 -1.02106 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10958 0.00027 -0.00024 0.00560 0.00536 1.11494 D16 -1.00951 0.00022 -0.00013 0.00404 0.00392 -1.00559 D17 -1.10958 -0.00027 0.00024 -0.00560 -0.00536 -1.11494 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02251 -0.00005 0.00011 -0.00155 -0.00144 1.02106 D20 1.10764 -0.00004 0.00027 -0.01420 -0.01393 1.09371 D21 -2.01270 -0.00010 0.00021 -0.01740 -0.01720 -2.02990 D22 -3.04527 0.00011 0.00007 -0.01063 -0.01055 -3.05582 D23 0.11757 0.00005 0.00001 -0.01383 -0.01382 0.10375 D24 -0.99252 -0.00030 0.00034 -0.01716 -0.01682 -1.00933 D25 2.17032 -0.00035 0.00028 -0.02036 -0.02008 2.15024 D26 -0.02233 0.00008 0.00006 0.00303 0.00308 -0.01925 D27 3.12263 0.00018 0.00006 0.00593 0.00598 3.12861 D28 3.14128 0.00001 0.00000 -0.00040 -0.00040 3.14089 D29 0.00306 0.00010 0.00000 0.00250 0.00251 0.00556 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025150 0.001800 NO RMS Displacement 0.008752 0.001200 NO Predicted change in Energy=-5.060558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987720 -0.223908 -0.142803 2 1 0 -3.013650 -1.312406 -0.139468 3 1 0 -3.914937 0.281401 -0.401632 4 6 0 -1.878199 0.450479 0.161641 5 1 0 -1.899101 1.542152 0.145844 6 6 0 -0.553889 -0.171352 0.514342 7 1 0 -0.662779 -1.261308 0.587608 8 1 0 -0.225519 0.183405 1.501563 9 6 0 0.553889 0.171352 -0.514342 10 1 0 0.662779 1.261308 -0.587608 11 1 0 0.225519 -0.183405 -1.501563 12 6 0 1.878199 -0.450479 -0.161641 13 1 0 1.899101 -1.542152 -0.145844 14 6 0 2.987720 0.223908 0.142803 15 1 0 3.013650 1.312406 0.139468 16 1 0 3.914937 -0.281401 0.401632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.087227 1.849668 0.000000 4 C 1.333612 2.118414 2.119945 0.000000 5 H 2.094607 3.077682 2.439840 1.091988 0.000000 6 C 2.521534 2.789246 3.512924 1.504948 2.209408 7 H 2.648594 2.461269 3.732972 2.142174 3.095648 8 H 3.240308 3.564282 4.152537 2.144312 2.546575 9 C 3.582913 3.881933 4.471602 2.539669 2.886537 10 H 3.966088 4.510095 4.685113 2.770448 2.679562 11 H 3.488949 3.690821 4.309207 2.755664 3.194606 12 C 4.871227 4.967252 5.844114 3.876437 4.281719 13 H 5.061501 4.918124 6.098673 4.281719 4.901465 14 C 5.998999 6.201320 6.924333 4.871227 5.061501 15 H 6.201320 6.579953 7.025744 4.967252 4.918124 16 H 6.924333 7.025744 7.891065 5.844114 6.098673 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764569 0.000000 9 C 1.550099 2.178781 2.161364 0.000000 10 H 2.178781 3.082503 2.513082 1.097829 0.000000 11 H 2.161364 2.513082 3.058880 1.099221 1.764569 12 C 2.539669 2.770448 2.755664 1.504948 2.142174 13 H 2.886537 2.679562 3.194606 2.209408 3.095648 14 C 3.582913 3.966088 3.488949 2.521534 2.648594 15 H 3.881933 4.510095 3.690821 2.789246 2.461269 16 H 4.471602 4.685113 4.309207 3.512924 3.732972 11 12 13 14 15 11 H 0.000000 12 C 2.144312 0.000000 13 H 2.546575 1.091988 0.000000 14 C 3.240308 1.333612 2.094607 0.000000 15 H 3.564282 2.118414 3.077682 1.088812 0.000000 16 H 4.152537 2.119945 2.439840 1.087227 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987720 -0.223908 -0.142803 2 1 0 -3.013650 -1.312406 -0.139468 3 1 0 -3.914937 0.281401 -0.401632 4 6 0 -1.878199 0.450479 0.161641 5 1 0 -1.899101 1.542152 0.145844 6 6 0 -0.553889 -0.171352 0.514342 7 1 0 -0.662779 -1.261308 0.587608 8 1 0 -0.225519 0.183405 1.501563 9 6 0 0.553889 0.171352 -0.514342 10 1 0 0.662779 1.261308 -0.587608 11 1 0 0.225519 -0.183405 -1.501563 12 6 0 1.878199 -0.450479 -0.161641 13 1 0 1.899101 -1.542152 -0.145844 14 6 0 2.987720 0.223908 0.142803 15 1 0 3.013650 1.312406 0.139468 16 1 0 3.914937 -0.281401 0.401632 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0029777 1.3411241 1.3222645 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5716971177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 0.000187 -0.000076 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=28029734. 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) = -234.611679230 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000275697 0.000057594 0.000122162 2 1 0.000071393 0.000190050 -0.000048849 3 1 0.000231441 -0.000049672 0.000101857 4 6 0.000287066 -0.000291674 0.000188502 5 1 -0.000115010 -0.000135874 -0.000178545 6 6 -0.000119731 0.000549389 -0.000956746 7 1 0.000020225 0.000014062 0.000095969 8 1 -0.000046522 -0.000183934 0.000192738 9 6 0.000119731 -0.000549389 0.000956746 10 1 -0.000020225 -0.000014062 -0.000095969 11 1 0.000046522 0.000183934 -0.000192738 12 6 -0.000287066 0.000291674 -0.000188502 13 1 0.000115010 0.000135874 0.000178545 14 6 0.000275697 -0.000057594 -0.000122162 15 1 -0.000071393 -0.000190050 0.000048849 16 1 -0.000231441 0.000049672 -0.000101857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956746 RMS 0.000272743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403603 RMS 0.000140842 Search for a local minimum. Step number 3 out of a maximum of 78 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= -6.69D-05 DEPred=-5.06D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6573D-01 1.7677D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01704 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03222 0.04059 Eigenvalues --- 0.04059 0.04985 0.05406 0.09171 0.09291 Eigenvalues --- 0.12813 0.12878 0.15544 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21292 0.21948 Eigenvalues --- 0.22000 0.22037 0.27166 0.31462 0.31850 Eigenvalues --- 0.35055 0.35331 0.35425 0.35479 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37329 Eigenvalues --- 0.62902 0.68138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.64954001D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50103 -0.50103 Iteration 1 RMS(Cart)= 0.01126185 RMS(Int)= 0.00004511 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.06356 -0.00013 0.00030 -0.00043 -0.00014 2.06342 R5 2.84394 -0.00031 -0.00290 0.00053 -0.00237 2.84157 R6 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R7 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R8 2.92926 -0.00040 -0.00275 -0.00029 -0.00304 2.92622 R9 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R10 2.07723 0.00010 0.00105 -0.00004 0.00101 2.07824 R11 2.84394 -0.00031 -0.00290 0.00053 -0.00237 2.84157 R12 2.06356 -0.00013 0.00030 -0.00043 -0.00014 2.06342 R13 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 A1 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A3 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A4 2.07866 -0.00024 -0.00239 -0.00046 -0.00284 2.07582 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01895 0.00009 0.00236 -0.00060 0.00175 2.02071 A7 1.91621 -0.00012 0.00064 -0.00105 -0.00042 1.91579 A8 1.91772 -0.00010 -0.00055 -0.00013 -0.00068 1.91704 A9 1.96275 0.00033 0.00154 0.00215 0.00368 1.96643 A10 1.86514 -0.00006 -0.00262 -0.00136 -0.00398 1.86116 A11 1.91205 -0.00003 0.00015 0.00039 0.00054 1.91259 A12 1.88722 -0.00004 0.00064 -0.00017 0.00047 1.88769 A13 1.91205 -0.00003 0.00015 0.00039 0.00054 1.91259 A14 1.88722 -0.00004 0.00064 -0.00017 0.00047 1.88769 A15 1.96275 0.00033 0.00154 0.00215 0.00368 1.96643 A16 1.86514 -0.00006 -0.00262 -0.00136 -0.00398 1.86116 A17 1.91621 -0.00012 0.00064 -0.00105 -0.00042 1.91579 A18 1.91772 -0.00010 -0.00055 -0.00013 -0.00068 1.91704 A19 2.01895 0.00009 0.00236 -0.00060 0.00175 2.02071 A20 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A21 2.07866 -0.00024 -0.00239 -0.00046 -0.00284 2.07582 A22 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A23 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.14089 -0.00005 0.00020 -0.00208 -0.00189 3.14041 D2 0.01925 -0.00007 -0.00154 -0.00232 -0.00386 0.01538 D3 -0.00556 -0.00002 -0.00126 0.00036 -0.00090 -0.00646 D4 -3.12861 -0.00004 -0.00300 0.00012 -0.00288 -3.13149 D5 -0.10375 -0.00002 0.00693 0.01133 0.01826 -0.08549 D6 -2.15024 0.00019 0.01006 0.01368 0.02375 -2.12649 D7 2.02990 0.00009 0.00862 0.01256 0.02118 2.05108 D8 3.05582 -0.00004 0.00529 0.01109 0.01638 3.07220 D9 1.00933 0.00017 0.00843 0.01345 0.02187 1.03120 D10 -1.09371 0.00007 0.00698 0.01232 0.01930 -1.07441 D11 1.00559 -0.00006 -0.00196 -0.00041 -0.00237 1.00322 D12 -1.02106 0.00006 0.00072 0.00110 0.00182 -1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11494 0.00011 0.00269 0.00150 0.00419 1.11913 D16 -1.00559 0.00006 0.00196 0.00041 0.00237 -1.00322 D17 -1.11494 -0.00011 -0.00269 -0.00150 -0.00419 -1.11913 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02106 -0.00006 -0.00072 -0.00110 -0.00182 1.01924 D20 1.09371 -0.00007 -0.00698 -0.01232 -0.01930 1.07441 D21 -2.02990 -0.00009 -0.00862 -0.01256 -0.02118 -2.05108 D22 -3.05582 0.00004 -0.00529 -0.01109 -0.01638 -3.07220 D23 0.10375 0.00002 -0.00693 -0.01133 -0.01826 0.08549 D24 -1.00933 -0.00017 -0.00843 -0.01345 -0.02187 -1.03120 D25 2.15024 -0.00019 -0.01006 -0.01368 -0.02375 2.12649 D26 -0.01925 0.00007 0.00154 0.00232 0.00386 -0.01538 D27 3.12861 0.00004 0.00300 -0.00012 0.00288 3.13149 D28 3.14089 0.00005 -0.00020 0.00208 0.00189 -3.14041 D29 0.00556 0.00002 0.00126 -0.00036 0.00090 0.00646 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030836 0.001800 NO RMS Displacement 0.011254 0.001200 NO Predicted change in Energy=-1.625835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993465 -0.224472 -0.138461 2 1 0 -3.022948 -1.312554 -0.127728 3 1 0 -3.919362 0.283124 -0.395725 4 6 0 -1.879781 0.447616 0.154888 5 1 0 -1.899231 1.539064 0.129526 6 6 0 -0.557342 -0.174824 0.508194 7 1 0 -0.666126 -1.265491 0.574422 8 1 0 -0.235876 0.170433 1.501631 9 6 0 0.557342 0.174824 -0.508194 10 1 0 0.666126 1.265491 -0.574422 11 1 0 0.235876 -0.170433 -1.501631 12 6 0 1.879781 -0.447616 -0.154888 13 1 0 1.899231 -1.539064 -0.129526 14 6 0 2.993465 0.224472 0.138461 15 1 0 3.022948 1.312554 0.127728 16 1 0 3.919362 -0.283124 0.395725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086794 1.849748 0.000000 4 C 1.333435 2.117759 2.118991 0.000000 5 H 2.092660 3.075816 2.436022 1.091916 0.000000 6 C 2.520977 2.788914 3.511405 1.503696 2.209404 7 H 2.647344 2.459642 3.731345 2.140958 3.095804 8 H 3.232670 3.552722 4.144964 2.143122 2.553933 9 C 3.592266 3.895578 4.479425 2.540406 2.881421 10 H 3.975256 4.522734 4.692939 2.771724 2.674218 11 H 3.505681 3.716448 4.323741 2.757181 3.184609 12 C 4.878380 4.978515 5.849960 3.877074 4.278868 13 H 5.066232 4.927388 6.103052 4.278868 4.895946 14 C 6.010123 6.215347 6.933684 4.878380 5.066232 15 H 6.215347 6.596159 7.037712 4.978515 4.927388 16 H 6.933684 7.037712 7.898899 5.849960 6.103052 6 7 8 9 10 6 C 0.000000 7 H 1.098077 0.000000 8 H 1.099755 1.762586 0.000000 9 C 1.548489 2.177943 2.160697 0.000000 10 H 2.177943 3.082305 2.514509 1.098077 0.000000 11 H 2.160697 2.514509 3.059138 1.099755 1.762586 12 C 2.540406 2.771724 2.757181 1.503696 2.140958 13 H 2.881421 2.674218 3.184609 2.209404 3.095804 14 C 3.592266 3.975256 3.505681 2.520977 2.647344 15 H 3.895578 4.522734 3.716448 2.788914 2.459642 16 H 4.479425 4.692939 4.323741 3.511405 3.731345 11 12 13 14 15 11 H 0.000000 12 C 2.143122 0.000000 13 H 2.553933 1.091916 0.000000 14 C 3.232670 1.333435 2.092660 0.000000 15 H 3.552722 2.117759 3.075816 1.088535 0.000000 16 H 4.144964 2.118991 2.436022 1.086794 1.849748 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993465 -0.224472 -0.138461 2 1 0 -3.022948 -1.312554 -0.127728 3 1 0 -3.919362 0.283124 -0.395725 4 6 0 -1.879781 0.447616 0.154888 5 1 0 -1.899231 1.539064 0.129526 6 6 0 -0.557342 -0.174824 0.508194 7 1 0 -0.666126 -1.265491 0.574422 8 1 0 -0.235876 0.170433 1.501631 9 6 0 0.557342 0.174824 -0.508194 10 1 0 0.666126 1.265491 -0.574422 11 1 0 0.235876 -0.170433 -1.501631 12 6 0 1.879781 -0.447616 -0.154888 13 1 0 1.899231 -1.539064 -0.129526 14 6 0 2.993465 0.224472 0.138461 15 1 0 3.022948 1.312554 0.127728 16 1 0 3.919362 -0.283124 0.395725 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1655404 1.3376782 1.3180053 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5521175470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 0.000099 -0.000173 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=28029734. 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) = -234.611698328 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000032438 -0.000150487 0.000069748 2 1 -0.000048190 0.000001260 -0.000030738 3 1 -0.000037982 0.000000716 0.000022214 4 6 -0.000187387 0.000243263 -0.000140204 5 1 0.000112620 -0.000029321 -0.000013579 6 6 0.000320369 -0.000218561 0.000247456 7 1 -0.000021449 0.000064823 -0.000080921 8 1 -0.000064721 -0.000003184 -0.000045344 9 6 -0.000320369 0.000218561 -0.000247456 10 1 0.000021449 -0.000064823 0.000080921 11 1 0.000064721 0.000003184 0.000045344 12 6 0.000187387 -0.000243263 0.000140204 13 1 -0.000112620 0.000029321 0.000013579 14 6 0.000032438 0.000150487 -0.000069748 15 1 0.000048190 -0.000001260 0.000030738 16 1 0.000037982 -0.000000716 -0.000022214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320369 RMS 0.000127565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223896 RMS 0.000062835 Search for a local minimum. Step number 4 out of a maximum of 78 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 4 DE= -1.91D-05 DEPred=-1.63D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.6573D-01 2.1535D-01 Trust test= 1.17D+00 RLast= 7.18D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03224 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09188 0.09333 Eigenvalues --- 0.12841 0.12906 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16889 0.21794 0.21943 Eigenvalues --- 0.22000 0.22045 0.27198 0.31462 0.33648 Eigenvalues --- 0.35281 0.35331 0.35425 0.35803 0.36367 Eigenvalues --- 0.36520 0.36648 0.36751 0.36807 0.37484 Eigenvalues --- 0.62902 0.69573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.80581443D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35858 -0.47650 0.11792 Iteration 1 RMS(Cart)= 0.00604593 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R2 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R5 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R6 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R7 2.07824 -0.00006 0.00012 -0.00003 0.00008 2.07832 R8 2.92622 0.00000 -0.00044 -0.00035 -0.00079 2.92543 R9 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R10 2.07824 -0.00006 0.00012 -0.00003 0.00008 2.07832 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R13 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R14 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 A1 2.03322 -0.00005 0.00011 -0.00015 -0.00004 2.03319 A2 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A3 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A4 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A5 2.18655 0.00000 0.00039 -0.00027 0.00011 2.18667 A6 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A8 1.91704 -0.00002 -0.00012 -0.00044 -0.00056 1.91648 A9 1.96643 -0.00004 0.00096 -0.00074 0.00022 1.96664 A10 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86101 A11 1.91259 0.00002 0.00016 0.00013 0.00028 1.91287 A12 1.88769 0.00003 0.00002 0.00040 0.00041 1.88810 A13 1.91259 0.00002 0.00016 0.00013 0.00028 1.91287 A14 1.88769 0.00003 0.00002 0.00040 0.00041 1.88810 A15 1.96643 -0.00004 0.00096 -0.00074 0.00022 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86101 A17 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A18 1.91704 -0.00002 -0.00012 -0.00044 -0.00056 1.91648 A19 2.02071 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A20 2.18655 0.00000 0.00039 -0.00027 0.00011 2.18667 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A22 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A23 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A24 2.03322 -0.00005 0.00011 -0.00015 -0.00004 2.03319 D1 3.14041 0.00000 -0.00072 0.00087 0.00014 3.14055 D2 0.01538 -0.00003 -0.00102 -0.00113 -0.00215 0.01323 D3 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00682 D4 -3.13149 -0.00003 -0.00033 -0.00233 -0.00265 -3.13414 D5 -0.08549 0.00005 0.00492 0.00661 0.01153 -0.07396 D6 -2.12649 0.00004 0.00615 0.00601 0.01216 -2.11433 D7 2.05108 0.00005 0.00557 0.00632 0.01188 2.06296 D8 3.07220 0.00003 0.00463 0.00466 0.00929 3.08150 D9 1.03120 0.00002 0.00586 0.00407 0.00993 1.04113 D10 -1.07441 0.00002 0.00528 0.00437 0.00965 -1.06477 D11 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D12 -1.01924 -0.00003 0.00048 -0.00076 -0.00028 -1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11913 -0.00005 0.00087 -0.00108 -0.00021 1.11892 D16 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D17 -1.11913 0.00005 -0.00087 0.00108 0.00021 -1.11892 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01924 0.00003 -0.00048 0.00076 0.00028 1.01952 D20 1.07441 -0.00002 -0.00528 -0.00437 -0.00965 1.06477 D21 -2.05108 -0.00005 -0.00557 -0.00632 -0.01188 -2.06296 D22 -3.07220 -0.00003 -0.00463 -0.00466 -0.00929 -3.08150 D23 0.08549 -0.00005 -0.00492 -0.00661 -0.01153 0.07396 D24 -1.03120 -0.00002 -0.00586 -0.00407 -0.00993 -1.04113 D25 2.12649 -0.00004 -0.00615 -0.00601 -0.01216 2.11433 D26 -0.01538 0.00003 0.00102 0.00113 0.00215 -0.01323 D27 3.13149 0.00003 0.00033 0.00233 0.00265 3.13414 D28 -3.14041 0.00000 0.00072 -0.00087 -0.00014 -3.14055 D29 0.00646 0.00001 0.00003 0.00033 0.00036 0.00682 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015949 0.001800 NO RMS Displacement 0.006044 0.001200 NO Predicted change in Energy=-2.422395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996416 -0.224938 -0.136483 2 1 0 -3.028359 -1.312873 -0.121180 3 1 0 -3.922021 0.283696 -0.392700 4 6 0 -1.880512 0.446223 0.150801 5 1 0 -1.897735 1.537580 0.121086 6 6 0 -0.558780 -0.177186 0.505469 7 1 0 -0.667558 -1.268121 0.566850 8 1 0 -0.241185 0.163970 1.501614 9 6 0 0.558780 0.177186 -0.505469 10 1 0 0.667558 1.268121 -0.566850 11 1 0 0.241185 -0.163970 -1.501614 12 6 0 1.880512 -0.446223 -0.150801 13 1 0 1.897735 -1.537580 -0.121086 14 6 0 2.996416 0.224938 0.136483 15 1 0 3.028359 1.312873 0.121180 16 1 0 3.922021 -0.283696 0.392700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086785 1.849700 0.000000 4 C 1.333503 2.118005 2.118860 0.000000 5 H 2.092824 3.076051 2.435967 1.091898 0.000000 6 C 2.521200 2.789497 3.511483 1.503796 2.209293 7 H 2.646977 2.459425 3.731006 2.140871 3.095804 8 H 3.228918 3.547233 4.141415 2.142838 2.556721 9 C 3.596843 3.903271 4.483486 2.540319 2.877101 10 H 3.979842 4.529896 4.697197 2.771859 2.669568 11 H 3.514166 3.730348 4.331557 2.757609 3.178586 12 C 4.881967 4.984875 5.853263 3.877206 4.276044 13 H 5.067148 4.931217 6.104129 4.276044 4.890895 14 C 6.015890 6.223276 6.938895 4.881967 5.067148 15 H 6.223276 6.605840 7.044932 4.984875 4.931217 16 H 6.938895 7.044932 7.903657 5.853263 6.104129 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099799 1.762516 0.000000 9 C 1.548069 2.177771 2.160672 0.000000 10 H 2.177771 3.082261 2.514658 1.098061 0.000000 11 H 2.160672 2.514658 3.059347 1.099799 1.762516 12 C 2.540319 2.771859 2.757609 1.503796 2.140871 13 H 2.877101 2.669568 3.178586 2.209293 3.095804 14 C 3.596843 3.979842 3.514166 2.521200 2.646977 15 H 3.903271 4.529896 3.730348 2.789497 2.459425 16 H 4.483486 4.697197 4.331557 3.511483 3.731006 11 12 13 14 15 11 H 0.000000 12 C 2.142838 0.000000 13 H 2.556721 1.091898 0.000000 14 C 3.228918 1.333503 2.092824 0.000000 15 H 3.547233 2.118005 3.076051 1.088512 0.000000 16 H 4.141415 2.118860 2.435967 1.086785 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996416 -0.224938 -0.136483 2 1 0 -3.028359 -1.312873 -0.121180 3 1 0 -3.922021 0.283696 -0.392700 4 6 0 -1.880512 0.446223 0.150801 5 1 0 -1.897735 1.537580 0.121086 6 6 0 -0.558780 -0.177186 0.505469 7 1 0 -0.667558 -1.268121 0.566850 8 1 0 -0.241185 0.163970 1.501614 9 6 0 0.558780 0.177186 -0.505469 10 1 0 0.667558 1.268121 -0.566850 11 1 0 0.241185 -0.163970 -1.501614 12 6 0 1.880512 -0.446223 -0.150801 13 1 0 1.897735 -1.537580 -0.121086 14 6 0 2.996416 0.224938 0.136483 15 1 0 3.028359 1.312873 0.121180 16 1 0 3.922021 -0.283696 0.392700 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2389632 1.3359601 1.3158084 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5195506483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000085 -0.000105 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611701939 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000030563 -0.000046446 0.000066581 2 1 -0.000025040 -0.000005119 -0.000021490 3 1 -0.000042944 -0.000005936 -0.000021644 4 6 -0.000226568 0.000128900 -0.000047773 5 1 0.000081592 -0.000015121 -0.000004293 6 6 0.000181391 -0.000186841 0.000223088 7 1 -0.000015134 0.000050413 -0.000059428 8 1 -0.000032624 0.000014095 -0.000053482 9 6 -0.000181391 0.000186841 -0.000223088 10 1 0.000015134 -0.000050413 0.000059428 11 1 0.000032624 -0.000014095 0.000053482 12 6 0.000226568 -0.000128900 0.000047773 13 1 -0.000081592 0.000015121 0.000004293 14 6 -0.000030563 0.000046446 -0.000066581 15 1 0.000025040 0.000005119 0.000021490 16 1 0.000042944 0.000005936 0.000021644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226568 RMS 0.000094896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195207 RMS 0.000046309 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -3.61D-06 DEPred=-2.42D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.6573D-01 1.1331D-01 Trust test= 1.49D+00 RLast= 3.78D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01751 Eigenvalues --- 0.03143 0.03198 0.03198 0.03301 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09192 0.09337 Eigenvalues --- 0.12843 0.12903 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16180 0.21775 0.21943 Eigenvalues --- 0.22000 0.22075 0.27540 0.31462 0.32546 Eigenvalues --- 0.35114 0.35331 0.35425 0.35451 0.36367 Eigenvalues --- 0.36417 0.36648 0.36707 0.36807 0.37814 Eigenvalues --- 0.62902 0.68514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.24703450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50777 -0.45651 -0.16150 0.11025 Iteration 1 RMS(Cart)= 0.00309609 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R2 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R5 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R6 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R8 2.92543 0.00009 0.00005 0.00009 0.00014 2.92557 R9 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R10 2.07832 -0.00005 -0.00014 -0.00001 -0.00015 2.07817 R11 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R14 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R15 2.05373 0.00004 0.00004 0.00008 0.00012 2.05384 A1 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A3 2.12698 0.00002 -0.00008 0.00013 0.00006 2.12703 A4 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A5 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A8 1.91648 -0.00001 -0.00020 -0.00024 -0.00043 1.91605 A9 1.96664 -0.00001 -0.00004 -0.00011 -0.00015 1.96650 A10 1.86101 0.00003 0.00030 0.00025 0.00055 1.86157 A11 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A12 1.88810 0.00000 0.00009 0.00008 0.00017 1.88827 A13 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A14 1.88810 0.00000 0.00009 0.00008 0.00017 1.88827 A15 1.96664 -0.00001 -0.00004 -0.00011 -0.00015 1.96650 A16 1.86101 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91557 -0.00001 -0.00028 0.00006 -0.00021 1.91536 A18 1.91648 -0.00001 -0.00020 -0.00024 -0.00043 1.91605 A19 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A20 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18666 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A22 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A23 2.12698 0.00002 -0.00008 0.00013 0.00006 2.12703 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 3.14055 -0.00002 -0.00007 -0.00075 -0.00082 3.13974 D2 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D3 -0.00682 0.00001 0.00005 0.00006 0.00011 -0.00671 D4 -3.13414 0.00002 -0.00084 0.00099 0.00016 -3.13398 D5 -0.07396 0.00002 0.00527 0.00059 0.00586 -0.06811 D6 -2.11433 0.00000 0.00518 0.00039 0.00556 -2.10877 D7 2.06296 0.00001 0.00522 0.00052 0.00575 2.06871 D8 3.08150 0.00003 0.00439 0.00150 0.00589 3.08739 D9 1.04113 0.00001 0.00431 0.00129 0.00560 1.04673 D10 -1.06477 0.00002 0.00435 0.00143 0.00578 -1.05899 D11 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D12 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11892 -0.00003 -0.00048 -0.00033 -0.00081 1.11810 D16 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D17 -1.11892 0.00003 0.00048 0.00033 0.00081 -1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D20 1.06477 -0.00002 -0.00435 -0.00143 -0.00578 1.05899 D21 -2.06296 -0.00001 -0.00522 -0.00052 -0.00575 -2.06871 D22 -3.08150 -0.00003 -0.00439 -0.00150 -0.00589 -3.08739 D23 0.07396 -0.00002 -0.00527 -0.00059 -0.00586 0.06811 D24 -1.04113 -0.00001 -0.00431 -0.00129 -0.00560 -1.04673 D25 2.11433 0.00000 -0.00518 -0.00039 -0.00556 2.10877 D26 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D27 3.13414 -0.00002 0.00084 -0.00099 -0.00016 3.13398 D28 -3.14055 0.00002 0.00007 0.00075 0.00082 -3.13974 D29 0.00682 -0.00001 -0.00005 -0.00006 -0.00011 0.00671 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008164 0.001800 NO RMS Displacement 0.003096 0.001200 NO Predicted change in Energy=-7.549498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 -0.225150 -0.135148 2 1 0 -3.031265 -1.313010 -0.117663 3 1 0 -3.923406 0.283813 -0.391962 4 6 0 -1.881122 0.445525 0.149242 5 1 0 -1.896495 1.536800 0.116766 6 6 0 -0.559394 -0.178588 0.504352 7 1 0 -0.668192 -1.269587 0.562811 8 1 0 -0.243589 0.160650 1.501634 9 6 0 0.559394 0.178588 -0.504352 10 1 0 0.668192 1.269587 -0.562811 11 1 0 0.243589 -0.160650 -1.501634 12 6 0 1.881122 -0.445525 -0.149242 13 1 0 1.896495 -1.536800 -0.116766 14 6 0 2.998075 0.225150 0.135148 15 1 0 3.031265 1.313010 0.117663 16 1 0 3.923406 -0.283813 0.391962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118956 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521565 2.789975 3.511946 1.504189 2.209212 7 H 2.646951 2.459481 3.731093 2.140992 3.095722 8 H 3.227241 3.544705 4.140281 2.142809 2.558075 9 C 3.599292 3.907331 4.485443 2.540582 2.874356 10 H 3.982292 4.533646 4.699331 2.772201 2.666617 11 H 3.518499 3.737376 4.335062 2.758122 3.174983 12 C 4.884191 4.988494 5.855202 3.877826 4.274431 13 H 5.067305 4.932840 6.104229 4.274431 4.887569 14 C 6.019107 6.227584 6.941771 4.884191 5.067305 15 H 6.227584 6.611024 7.048859 4.988494 4.932840 16 H 6.941771 7.048859 7.906275 5.855202 6.104229 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548143 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514561 1.097967 0.000000 11 H 2.160806 2.514561 3.059443 1.099721 1.762741 12 C 2.540582 2.772201 2.758122 1.504189 2.140992 13 H 2.874356 2.666617 3.174983 2.209212 3.095722 14 C 3.599292 3.982292 3.518499 2.521565 2.646951 15 H 3.907331 4.533646 3.737376 2.789975 2.459481 16 H 4.485443 4.699331 4.335062 3.511946 3.731093 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227241 1.333517 2.093181 0.000000 15 H 3.544705 2.118140 3.076374 1.088507 0.000000 16 H 4.140281 2.118956 2.436626 1.086846 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 -0.225150 -0.135148 2 1 0 -3.031265 -1.313010 -0.117663 3 1 0 -3.923406 0.283813 -0.391962 4 6 0 -1.881122 0.445525 0.149242 5 1 0 -1.896495 1.536800 0.116766 6 6 0 -0.559394 -0.178588 0.504352 7 1 0 -0.668192 -1.269587 0.562811 8 1 0 -0.243589 0.160650 1.501634 9 6 0 0.559394 0.178588 -0.504352 10 1 0 0.668192 1.269587 -0.562811 11 1 0 0.243589 -0.160650 -1.501634 12 6 0 1.881122 -0.445525 -0.149242 13 1 0 1.896495 -1.536800 -0.116766 14 6 0 2.998075 0.225150 0.135148 15 1 0 3.031265 1.313010 0.117663 16 1 0 3.923406 -0.283813 0.391962 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706478 1.3349199 1.3145439 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886388392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\reactants_anti_631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000006 -0.000056 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611702799 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014435 0.000014319 -0.000005793 2 1 -0.000002837 -0.000005149 0.000005264 3 1 -0.000009524 -0.000006606 0.000009424 4 6 -0.000020614 -0.000006128 -0.000027351 5 1 0.000008271 0.000002242 0.000016267 6 6 0.000014414 -0.000015949 0.000036539 7 1 -0.000001323 0.000004180 -0.000008862 8 1 0.000008646 -0.000003527 -0.000002489 9 6 -0.000014414 0.000015949 -0.000036539 10 1 0.000001323 -0.000004180 0.000008862 11 1 -0.000008646 0.000003527 0.000002489 12 6 0.000020614 0.000006128 0.000027351 13 1 -0.000008271 -0.000002242 -0.000016267 14 6 -0.000014435 -0.000014319 0.000005793 15 1 0.000002837 0.000005149 -0.000005264 16 1 0.000009524 0.000006606 -0.000009424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036539 RMS 0.000013338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015287 RMS 0.000006485 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -8.59D-07 DEPred=-7.55D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01765 Eigenvalues --- 0.03142 0.03198 0.03198 0.03341 0.04029 Eigenvalues --- 0.04033 0.04855 0.05392 0.09216 0.09336 Eigenvalues --- 0.12841 0.12928 0.14635 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16095 0.21619 0.21944 Eigenvalues --- 0.22000 0.22056 0.27261 0.30166 0.31462 Eigenvalues --- 0.35052 0.35331 0.35416 0.35425 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36807 0.37870 Eigenvalues --- 0.62902 0.68080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.73011901D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90575 0.19704 -0.13676 0.03005 0.00391 Iteration 1 RMS(Cart)= 0.00007962 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.20D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R2 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R5 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R6 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R9 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R10 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R11 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R13 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R14 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R15 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 A1 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 A2 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A3 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A4 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A5 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A8 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A9 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A10 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A13 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A14 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A18 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A19 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A20 2.18666 0.00000 -0.00003 0.00002 -0.00001 2.18666 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A22 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A23 2.12703 0.00001 -0.00001 0.00009 0.00008 2.12712 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03286 D1 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D2 0.01246 0.00000 -0.00001 0.00005 0.00005 0.01251 D3 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D4 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D5 -0.06811 0.00001 -0.00004 0.00009 0.00005 -0.06806 D6 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D7 2.06871 0.00000 -0.00011 0.00004 -0.00006 2.06864 D8 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D9 1.04673 -0.00001 -0.00032 0.00002 -0.00029 1.04643 D10 -1.05899 0.00000 -0.00026 0.00000 -0.00027 -1.05925 D11 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D12 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D16 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D17 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D20 1.05899 0.00000 0.00026 0.00000 0.00027 1.05925 D21 -2.06871 0.00000 0.00011 -0.00004 0.00006 -2.06864 D22 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D23 0.06811 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D24 -1.04673 0.00001 0.00032 -0.00002 0.00029 -1.04643 D25 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D26 -0.01246 0.00000 0.00001 -0.00005 -0.00005 -0.01251 D27 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D28 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D29 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.599618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5042 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6516 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8701 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9815 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2866 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7272 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7419 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6721 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.66 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6059 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1899 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6059 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1899 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6721 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.66 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7419 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7813 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7272 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2866 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6516 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8701 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7139 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3843 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5641 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9021 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8235 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5282 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.8943 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.973 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6754 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4933 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4441 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0627 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4933 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0627 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4441 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6754 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5282 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.8943 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9021 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.973 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8235 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7139 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5641 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8938 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 -0.225150 -0.135148 2 1 0 -3.031265 -1.313010 -0.117663 3 1 0 -3.923406 0.283813 -0.391962 4 6 0 -1.881122 0.445525 0.149242 5 1 0 -1.896495 1.536800 0.116766 6 6 0 -0.559394 -0.178588 0.504352 7 1 0 -0.668192 -1.269587 0.562811 8 1 0 -0.243589 0.160650 1.501634 9 6 0 0.559394 0.178588 -0.504352 10 1 0 0.668192 1.269587 -0.562811 11 1 0 0.243589 -0.160650 -1.501634 12 6 0 1.881122 -0.445525 -0.149242 13 1 0 1.896495 -1.536800 -0.116766 14 6 0 2.998075 0.225150 0.135148 15 1 0 3.031265 1.313010 0.117663 16 1 0 3.923406 -0.283813 0.391962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086846 1.849594 0.000000 4 C 1.333517 2.118140 2.118956 0.000000 5 H 2.093181 3.076374 2.436626 1.091866 0.000000 6 C 2.521565 2.789975 3.511946 1.504189 2.209212 7 H 2.646951 2.459481 3.731093 2.140992 3.095722 8 H 3.227241 3.544705 4.140281 2.142809 2.558075 9 C 3.599292 3.907331 4.485443 2.540582 2.874356 10 H 3.982292 4.533646 4.699331 2.772201 2.666617 11 H 3.518499 3.737376 4.335062 2.758122 3.174983 12 C 4.884191 4.988494 5.855202 3.877826 4.274431 13 H 5.067305 4.932840 6.104229 4.274431 4.887569 14 C 6.019107 6.227584 6.941771 4.884191 5.067305 15 H 6.227584 6.611024 7.048859 4.988494 4.932840 16 H 6.941771 7.048859 7.906275 5.855202 6.104229 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.548143 2.177847 2.160806 0.000000 10 H 2.177847 3.082263 2.514561 1.097967 0.000000 11 H 2.160806 2.514561 3.059443 1.099721 1.762741 12 C 2.540582 2.772201 2.758122 1.504189 2.140992 13 H 2.874356 2.666617 3.174983 2.209212 3.095722 14 C 3.599292 3.982292 3.518499 2.521565 2.646951 15 H 3.907331 4.533646 3.737376 2.789975 2.459481 16 H 4.485443 4.699331 4.335062 3.511946 3.731093 11 12 13 14 15 11 H 0.000000 12 C 2.142809 0.000000 13 H 2.558075 1.091866 0.000000 14 C 3.227241 1.333517 2.093181 0.000000 15 H 3.544705 2.118140 3.076374 1.088507 0.000000 16 H 4.140281 2.118956 2.436626 1.086846 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998075 -0.225150 -0.135148 2 1 0 -3.031265 -1.313010 -0.117663 3 1 0 -3.923406 0.283813 -0.391962 4 6 0 -1.881122 0.445525 0.149242 5 1 0 -1.896495 1.536800 0.116766 6 6 0 -0.559394 -0.178588 0.504352 7 1 0 -0.668192 -1.269587 0.562811 8 1 0 -0.243589 0.160650 1.501634 9 6 0 0.559394 0.178588 -0.504352 10 1 0 0.668192 1.269587 -0.562811 11 1 0 0.243589 -0.160650 -1.501634 12 6 0 1.881122 -0.445525 -0.149242 13 1 0 1.896495 -1.536800 -0.116766 14 6 0 2.998075 0.225150 0.135148 15 1 0 3.031265 1.313010 0.117663 16 1 0 3.923406 -0.283813 0.391962 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706478 1.3349199 1.3145439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.368722 0.365378 0.684998 -0.047490 -0.032351 2 H 0.368722 0.574895 -0.043775 -0.035273 0.006120 -0.012410 3 H 0.365378 -0.043775 0.568443 -0.024702 -0.008201 0.004904 4 C 0.684998 -0.035273 -0.024702 4.770363 0.367102 0.388354 5 H -0.047490 0.006120 -0.008201 0.367102 0.610139 -0.056889 6 C -0.032351 -0.012410 0.004904 0.388354 -0.056889 5.054573 7 H -0.006777 0.007090 0.000054 -0.037936 0.005400 0.367797 8 H 0.000825 0.000154 -0.000207 -0.032384 -0.001959 0.363102 9 C -0.001603 0.000191 -0.000103 -0.041045 -0.002103 0.351923 10 H 0.000082 0.000020 0.000005 -0.002063 0.004040 -0.038447 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.043998 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.006777 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007090 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000051 0.000002 4 C -0.037936 -0.032384 -0.041045 -0.002063 0.000499 0.003961 5 H 0.005400 -0.001959 -0.002103 0.004040 -0.000168 0.000030 6 C 0.367797 0.363102 0.351923 -0.038447 -0.043998 -0.041045 7 H 0.597700 -0.035492 -0.038447 0.005352 -0.004591 -0.002063 8 H -0.035492 0.596268 -0.043998 -0.004591 0.006300 0.000499 9 C -0.038447 -0.043998 5.054573 0.367797 0.363102 0.388354 10 H 0.005352 -0.004591 0.367797 0.597700 -0.035492 -0.037936 11 H -0.004591 0.006300 0.363102 -0.035492 0.596268 -0.032384 12 C -0.002063 0.000499 0.388354 -0.037936 -0.032384 4.770363 13 H 0.004040 -0.000168 -0.056889 0.005400 -0.001959 0.367102 14 C 0.000082 0.001655 -0.032351 -0.006777 0.000825 0.684998 15 H 0.000020 0.000066 -0.012410 0.007090 0.000154 -0.035273 16 H 0.000005 -0.000051 0.004904 0.000054 -0.000207 -0.024702 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000103 7 H 0.004040 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056889 -0.032351 -0.012410 0.004904 10 H 0.005400 -0.006777 0.007090 0.000054 11 H -0.001959 0.000825 0.000154 -0.000207 12 C 0.367102 0.684998 -0.035273 -0.024702 13 H 0.610139 -0.047490 0.006120 -0.008201 14 C -0.047490 5.007037 0.368722 0.365378 15 H 0.006120 0.368722 0.574895 -0.043775 16 H -0.008201 0.365378 -0.043775 0.568443 Mulliken charges: 1 1 C -0.340432 2 H 0.134207 3 H 0.138252 4 C -0.041853 5 H 0.123974 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.301896 10 H 0.137767 11 H 0.149982 12 C -0.041853 13 H 0.123974 14 C -0.340432 15 H 0.134207 16 H 0.138252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 4 C 0.082120 6 C -0.014148 9 C -0.014148 12 C 0.082120 14 C -0.067973 Electronic spatial extent (au): = 926.1819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5729 XY= -0.0858 XZ= 1.1518 YZ= 0.1043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= 1.1518 YZ= 0.1043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2658 YYYY= -100.1730 ZZZZ= -84.2131 XXXY= -8.1893 XXXZ= 27.9306 YYYX= -0.5159 YYYZ= 0.9528 ZZZX= -0.2282 ZZZY= 2.0401 XXYY= -187.2619 XXZZ= -215.7670 YYZZ= -33.3414 XXYZ= -1.7313 YYXZ= 0.3422 ZZXY= -0.8852 N-N= 2.114886388392D+02 E-N=-9.649439436570D+02 KE= 2.322230992825D+02 Symmetry AG KE= 1.176805874413D+02 Symmetry AU KE= 1.145425118412D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H10|SI211|10-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||reactants-app||0,1|C, -2.9980751256,-0.2251496896,-0.1351476243|H,-3.0312654923,-1.313010161 ,-0.1176625988|H,-3.9234057215,0.2838128532,-0.3919620083|C,-1.8811216 691,0.4455251684,0.1492416418|H,-1.8964953157,1.5368000883,0.116765794 8|C,-0.5593943904,-0.1785884482,0.5043518372|H,-0.6681920674,-1.269586 7339,0.5628105403|H,-0.2435892194,0.1606504061,1.5016336546|C,0.559394 3904,0.1785884482,-0.5043518372|H,0.6681920674,1.2695867339,-0.5628105 403|H,0.2435892194,-0.1606504061,-1.5016336546|C,1.8811216691,-0.44552 51684,-0.1492416418|H,1.8964953157,-1.5368000883,-0.1167657948|C,2.998 0751256,0.2251496896,0.1351476243|H,3.0312654923,1.313010161,0.1176625 988|H,3.9234057215,-0.2838128532,0.3919620083||Version=EM64W-G09RevD.0 1|State=1-AG|HF=-234.6117028|RMSD=7.856e-009|RMSF=1.334e-005|Dipole=0. ,0.,0.|Quadrupole=-0.1058444,1.8406889,-1.7348445,-0.0638259,0.8563075 ,0.0775074|PG=CI [X(C6H10)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 3 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 13:48:32 2014.