Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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 25-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran Default route: MaxDisk=10GB -------------------------------------------- # opt rhf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06451 -1.02612 -0.45474 H -1.98505 -1.03137 -1.52675 H -2.61053 -1.8385 -0.01436 C -1.51893 -0.07895 0.2778 H -1.61523 -0.11134 1.35036 C -0.73232 1.0886 -0.26238 H -0.72744 1.065 -1.347 H -1.20968 2.01603 0.04266 C 0.7288 1.09097 0.26239 H 0.72399 1.06733 1.34701 H 1.20315 2.01993 -0.04264 C 1.51918 -0.07403 -0.2778 H 1.61558 -0.10609 -1.35036 C 2.06782 -1.01944 0.45473 H 1.98838 -1.02496 1.52674 H 2.61647 -1.83005 0.01434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0774 estimate D2E/DX2 ! ! R5 R(4,6) 1.5079 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.0774 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3001 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8741 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8254 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7051 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.0451 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2482 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.0991 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.3344 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.78 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5278 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4955 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.4949 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4954 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.4949 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.78 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5278 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.0992 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.3344 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2482 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0451 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7051 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8741 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.6327 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1029 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1323 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.662 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 3.1165 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 121.0379 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -118.8152 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -177.3351 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -59.4137 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 60.7332 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -55.0751 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -172.1597 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.203 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -177.353 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 65.5623 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -55.075 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 65.5623 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -51.5223 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -172.1596 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 60.7332 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -118.8152 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -177.3352 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 3.1165 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -59.4137 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 121.038 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.1029 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.662 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.6326 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.064505 -1.026122 -0.454744 2 1 0 -1.985049 -1.031372 -1.526748 3 1 0 -2.610533 -1.838502 -0.014362 4 6 0 -1.518931 -0.078952 0.277797 5 1 0 -1.615231 -0.111336 1.350356 6 6 0 -0.732321 1.088604 -0.262381 7 1 0 -0.727437 1.064997 -1.347000 8 1 0 -1.209682 2.016029 0.042661 9 6 0 0.728795 1.090965 0.262394 10 1 0 0.723987 1.067330 1.347012 11 1 0 1.203151 2.019933 -0.042638 12 6 0 1.519179 -0.074033 -0.277798 13 1 0 1.615582 -0.106093 -1.350357 14 6 0 2.067815 -1.019441 0.454732 15 1 0 1.988376 -1.024961 1.526736 16 1 0 2.616469 -1.830045 0.014340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074957 0.000000 3 H 1.073333 1.824829 0.000000 4 C 1.315826 2.093025 2.091164 0.000000 5 H 2.072937 3.043182 2.415819 1.077360 0.000000 6 C 2.506748 2.768077 3.486710 1.507891 2.195520 7 H 2.637546 2.451257 3.708407 2.138936 3.073706 8 H 3.198877 3.514384 4.101590 2.130697 2.529865 9 C 3.577551 3.882047 4.450784 2.534012 2.850201 10 H 3.924864 4.472351 4.627766 2.736396 2.619390 11 H 4.486185 4.655928 5.425173 3.452206 3.798160 12 C 3.712220 3.841352 4.498585 3.088498 3.532252 13 H 3.897642 3.721800 4.758799 3.532251 4.210942 14 C 4.231224 4.511332 4.772615 3.712219 3.897644 15 H 4.511331 5.011179 4.918007 3.841352 3.721801 16 H 4.772615 4.918008 5.227088 4.498585 4.758801 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086757 1.751622 0.000000 9 C 1.552499 2.170584 2.159101 0.000000 10 H 2.170583 3.060121 2.518022 1.084886 0.000000 11 H 2.159100 2.518022 2.414343 1.086756 1.751621 12 C 2.534012 2.736396 3.452207 1.507891 2.138936 13 H 2.850200 2.619389 3.798160 2.195519 3.073705 14 C 3.577550 3.924864 4.486186 2.506747 2.637546 15 H 3.882047 4.472351 4.655929 2.768077 2.451257 16 H 4.450784 4.627766 5.425175 3.486710 3.708407 11 12 13 14 15 11 H 0.000000 12 C 2.130696 0.000000 13 H 2.529865 1.077360 0.000000 14 C 3.198877 1.315826 2.072936 0.000000 15 H 3.514384 2.093025 3.043182 1.074957 0.000000 16 H 4.101591 2.091164 2.415819 1.073334 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.468880 2.062999 -1.025220 2 1 0 1.540315 1.976211 -1.030605 3 1 0 0.032253 2.613345 -1.836713 4 6 0 -0.267386 1.520924 -0.078930 5 1 0 -1.339260 1.624621 -0.111151 6 6 0 0.267385 0.728744 1.087349 7 1 0 1.351946 0.716469 1.063728 8 1 0 -0.034384 1.206682 2.015547 9 6 0 -0.267385 -0.728744 1.087349 10 1 0 -1.351946 -0.716469 1.063728 11 1 0 0.034384 -1.206682 2.015547 12 6 0 0.267386 -1.520924 -0.078930 13 1 0 1.339260 -1.624621 -0.111151 14 6 0 -0.468880 -2.062999 -1.025220 15 1 0 -1.540315 -1.976211 -1.030605 16 1 0 -0.032253 -2.613345 -1.836713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5319434 2.2751714 1.8235352 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2375510223 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691578190 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04754 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64812 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59507 -0.55595 -0.51981 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19224 0.19376 0.28429 0.28988 0.30611 Alpha virt. eigenvalues -- 0.32734 0.33149 0.35856 0.36341 0.37605 Alpha virt. eigenvalues -- 0.38447 0.38618 0.43686 0.50320 0.52774 Alpha virt. eigenvalues -- 0.59480 0.61904 0.84929 0.89768 0.93256 Alpha virt. eigenvalues -- 0.94326 0.95041 1.01878 1.02724 1.05436 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11824 1.12264 1.14753 Alpha virt. eigenvalues -- 1.19776 1.22825 1.28143 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34963 1.37096 1.40116 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48949 1.62491 1.62996 1.66649 Alpha virt. eigenvalues -- 1.71649 1.77850 1.97616 2.18218 2.27669 Alpha virt. eigenvalues -- 2.48298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185856 0.399826 0.396277 0.548308 -0.040427 -0.078621 2 H 0.399826 0.471513 -0.021811 -0.054758 0.002328 -0.002003 3 H 0.396277 -0.021811 0.467701 -0.051179 -0.002170 0.002621 4 C 0.548308 -0.054758 -0.051179 5.267903 0.398273 0.268852 5 H -0.040427 0.002328 -0.002170 0.398273 0.462428 -0.041344 6 C -0.078621 -0.002003 0.002621 0.268852 -0.041344 5.459648 7 H 0.001886 0.002350 0.000054 -0.049947 0.002264 0.391173 8 H 0.000916 0.000067 -0.000063 -0.048453 -0.000442 0.387635 9 C 0.000742 -0.000006 -0.000071 -0.091713 -0.000210 0.246638 10 H 0.000118 0.000006 0.000000 -0.001502 0.001932 -0.041276 11 H -0.000048 0.000000 0.000001 0.003914 -0.000032 -0.044727 12 C 0.000819 0.000060 0.000007 0.001071 0.000144 -0.091713 13 H 0.000025 0.000032 0.000000 0.000144 0.000013 -0.000210 14 C -0.000011 0.000002 0.000009 0.000819 0.000025 0.000742 15 H 0.000002 0.000000 0.000000 0.000060 0.000032 -0.000006 16 H 0.000009 0.000000 0.000000 0.000007 0.000000 -0.000071 7 8 9 10 11 12 1 C 0.001886 0.000916 0.000742 0.000118 -0.000048 0.000819 2 H 0.002350 0.000067 -0.000006 0.000006 0.000000 0.000060 3 H 0.000054 -0.000063 -0.000071 0.000000 0.000001 0.000007 4 C -0.049947 -0.048453 -0.091713 -0.001502 0.003914 0.001071 5 H 0.002264 -0.000442 -0.000210 0.001932 -0.000032 0.000144 6 C 0.391173 0.387635 0.246638 -0.041276 -0.044727 -0.091713 7 H 0.500302 -0.023300 -0.041276 0.002894 -0.000988 -0.001502 8 H -0.023300 0.504491 -0.044727 -0.000988 -0.001540 0.003914 9 C -0.041276 -0.044727 5.459648 0.391173 0.387635 0.268852 10 H 0.002894 -0.000988 0.391173 0.500302 -0.023300 -0.049947 11 H -0.000988 -0.001540 0.387635 -0.023300 0.504491 -0.048453 12 C -0.001502 0.003914 0.268852 -0.049947 -0.048453 5.267903 13 H 0.001932 -0.000032 -0.041344 0.002264 -0.000442 0.398273 14 C 0.000118 -0.000048 -0.078621 0.001886 0.000916 0.548308 15 H 0.000006 0.000000 -0.002003 0.002350 0.000067 -0.054758 16 H 0.000000 0.000001 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C 0.000025 -0.000011 0.000002 0.000009 2 H 0.000032 0.000002 0.000000 0.000000 3 H 0.000000 0.000009 0.000000 0.000000 4 C 0.000144 0.000819 0.000060 0.000007 5 H 0.000013 0.000025 0.000032 0.000000 6 C -0.000210 0.000742 -0.000006 -0.000071 7 H 0.001932 0.000118 0.000006 0.000000 8 H -0.000032 -0.000048 0.000000 0.000001 9 C -0.041344 -0.078621 -0.002003 0.002621 10 H 0.002264 0.001886 0.002350 0.000054 11 H -0.000442 0.000916 0.000067 -0.000063 12 C 0.398273 0.548308 -0.054758 -0.051179 13 H 0.462428 -0.040427 0.002328 -0.002170 14 C -0.040427 5.185856 0.399826 0.396277 15 H 0.002328 0.399826 0.471513 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467701 Mulliken charges: 1 1 C -0.415676 2 H 0.202395 3 H 0.208623 4 C -0.191799 5 H 0.217189 6 C -0.457337 7 H 0.214036 8 H 0.222569 9 C -0.457337 10 H 0.214036 11 H 0.222569 12 C -0.191799 13 H 0.217189 14 C -0.415676 15 H 0.202395 16 H 0.208623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004658 4 C 0.025390 6 C -0.020732 9 C -0.020732 12 C 0.025390 14 C -0.004658 Electronic spatial extent (au): = 723.6537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3630 Tot= 0.3630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3297 YY= -41.9398 ZZ= -38.1951 XY= -0.6290 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4919 YY= -3.1183 ZZ= 0.6264 XY= -0.6290 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8824 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0920 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5635 XYZ= -0.9786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6259 YYYY= -679.0169 ZZZZ= -258.8332 XXXY= -30.3978 XXXZ= 0.0000 YYYX= -40.2476 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8744 XXZZ= -63.1835 YYZZ= -131.5596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9866 N-N= 2.192375510223D+02 E-N=-9.767364523314D+02 KE= 2.312753382793D+02 Symmetry A KE= 1.166858858761D+02 Symmetry B KE= 1.145894524032D+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 -0.000028815 0.000378455 -0.000028025 2 1 -0.000039983 0.000076282 0.000339595 3 1 -0.000012699 0.000007586 -0.000028908 4 6 -0.000153760 -0.000370244 -0.000098729 5 1 0.000028635 -0.000064107 -0.000328530 6 6 -0.000017281 -0.000000256 0.000031228 7 1 -0.000009061 0.000001732 0.000040064 8 1 0.000015137 -0.000029800 0.000000564 9 6 0.000017282 -0.000000200 -0.000031228 10 1 0.000009055 0.000001762 -0.000040064 11 1 -0.000015041 -0.000029849 -0.000000564 12 6 0.000154957 -0.000369745 0.000098725 13 1 -0.000028428 -0.000064204 0.000328530 14 6 0.000027591 0.000378546 0.000028030 15 1 0.000039736 0.000076415 -0.000339595 16 1 0.000012675 0.000007627 0.000028908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378546 RMS 0.000152213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774931 RMS 0.000214224 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12730 0.12730 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36611 0.36611 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.26126324D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02659048 RMS(Int)= 0.00022735 Iteration 2 RMS(Cart)= 0.00033296 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 9.36D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R4 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R5 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93380 0.00023 0.00000 0.00084 0.00084 2.93463 R9 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R10 2.05367 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R13 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R14 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A3 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A4 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A5 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.92159 -0.00030 0.00000 -0.00070 -0.00070 1.92089 A8 1.90825 -0.00018 0.00000 -0.00103 -0.00102 1.90722 A9 1.95093 0.00077 0.00000 0.00387 0.00387 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00035 0.00000 -0.00239 -0.00239 1.89120 A13 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A14 1.89359 -0.00035 0.00000 -0.00239 -0.00239 1.89120 A15 1.95093 0.00077 0.00000 0.00387 0.00387 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.92159 -0.00030 0.00000 -0.00070 -0.00070 1.92089 A18 1.90825 -0.00018 0.00000 -0.00103 -0.00102 1.90722 A19 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A20 2.18245 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12710 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -3.13518 -0.00010 0.00000 -0.00470 -0.00470 -3.13988 D2 -0.00180 0.00001 0.00000 0.00188 0.00188 0.00009 D3 0.00231 -0.00004 0.00000 -0.00285 -0.00285 -0.00054 D4 3.13569 0.00007 0.00000 0.00374 0.00374 3.13943 D5 0.05439 -0.00006 0.00000 -0.02088 -0.02088 0.03351 D6 2.11251 -0.00022 0.00000 -0.02274 -0.02274 2.08977 D7 -2.07372 -0.00027 0.00000 -0.02395 -0.02395 -2.09766 D8 -3.09508 0.00005 0.00000 -0.01456 -0.01456 -3.10964 D9 -1.03696 -0.00011 0.00000 -0.01642 -0.01641 -1.05338 D10 1.05999 -0.00016 0.00000 -0.01762 -0.01762 1.04237 D11 -0.96124 -0.00009 0.00000 -0.01735 -0.01735 -0.97859 D12 -3.00475 0.00003 0.00000 -0.01558 -0.01558 -3.02033 D13 1.17291 -0.00001 0.00000 -0.01514 -0.01513 1.15778 D14 -3.09539 -0.00018 0.00000 -0.01957 -0.01957 -3.11496 D15 1.14428 -0.00006 0.00000 -0.01780 -0.01780 1.12648 D16 -0.96124 -0.00009 0.00000 -0.01735 -0.01735 -0.97859 D17 1.14428 -0.00006 0.00000 -0.01780 -0.01780 1.12648 D18 -0.89923 0.00006 0.00000 -0.01602 -0.01602 -0.91526 D19 -3.00475 0.00003 0.00000 -0.01558 -0.01558 -3.02033 D20 1.05999 -0.00016 0.00000 -0.01762 -0.01762 1.04237 D21 -2.07372 -0.00027 0.00000 -0.02395 -0.02395 -2.09766 D22 -3.09508 0.00005 0.00000 -0.01456 -0.01456 -3.10964 D23 0.05439 -0.00006 0.00000 -0.02088 -0.02088 0.03351 D24 -1.03696 -0.00011 0.00000 -0.01642 -0.01641 -1.05338 D25 2.11251 -0.00022 0.00000 -0.02274 -0.02274 2.08977 D26 -0.00180 0.00001 0.00000 0.00188 0.00188 0.00009 D27 3.13569 0.00007 0.00000 0.00374 0.00374 3.13943 D28 -3.13518 -0.00010 0.00000 -0.00470 -0.00470 -3.13988 D29 0.00231 -0.00004 0.00000 -0.00285 -0.00285 -0.00054 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082900 0.001800 NO RMS Displacement 0.026528 0.001200 NO Predicted change in Energy=-2.650541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.088522 -1.015655 -0.468334 2 1 0 -2.028918 -0.999526 -1.541021 3 1 0 -2.635993 -1.830584 -0.034541 4 6 0 -1.519813 -0.089170 0.272331 5 1 0 -1.600129 -0.140081 1.345008 6 6 0 -0.733526 1.082441 -0.259636 7 1 0 -0.733567 1.068836 -1.344377 8 1 0 -1.209963 2.006945 0.055386 9 6 0 0.730020 1.084806 0.259648 10 1 0 0.730104 1.071188 1.344390 11 1 0 1.203462 2.010850 -0.055362 12 6 0 1.520094 -0.084248 -0.272333 13 1 0 1.600575 -0.134886 -1.345009 14 6 0 2.091798 -1.008897 0.468322 15 1 0 2.032142 -0.992973 1.541009 16 1 0 2.641903 -1.822044 0.034519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 H 1.073317 1.824467 0.000000 4 C 1.315443 2.091933 2.091065 0.000000 5 H 2.072043 3.041655 2.415361 1.076883 0.000000 6 C 2.506307 2.766690 3.486511 1.507948 2.195550 7 H 2.635993 2.448413 3.706957 2.138436 3.073305 8 H 3.190965 3.501152 4.094908 2.129969 2.534773 9 C 3.589717 3.898537 4.462744 2.537740 2.847446 10 H 3.947852 4.497294 4.653207 2.749157 2.626245 11 H 4.490817 4.660239 5.431249 3.454518 3.801009 12 C 3.732029 3.878503 4.514342 3.088319 3.514925 13 H 3.892781 3.736206 4.747760 3.514925 4.180996 14 C 4.283974 4.584522 4.824940 3.732029 3.892781 15 H 4.584522 5.098152 4.997542 3.878503 3.736206 16 H 4.824940 4.997542 5.278354 4.514342 4.747760 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086709 1.751096 0.000000 9 C 1.552942 2.171460 2.157683 0.000000 10 H 2.171460 3.061340 2.510185 1.084827 0.000000 11 H 2.157683 2.510185 2.415968 1.086709 1.751096 12 C 2.537740 2.749157 3.454518 1.507948 2.138436 13 H 2.847446 2.626245 3.801009 2.195550 3.073305 14 C 3.589717 3.947852 4.490817 2.506307 2.635993 15 H 3.898537 4.497294 4.660239 2.766690 2.448413 16 H 4.462744 4.653207 5.431249 3.486511 3.706957 11 12 13 14 15 11 H 0.000000 12 C 2.129969 0.000000 13 H 2.534773 1.076883 0.000000 14 C 3.190965 1.315443 2.072043 0.000000 15 H 3.501152 2.091933 3.041655 1.074463 0.000000 16 H 4.094908 2.091065 2.415361 1.073317 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145514 2.137039 -1.013438 2 1 0 1.214818 2.240984 -0.997412 3 1 0 -0.366585 2.613594 -1.827477 4 6 0 -0.499973 1.460977 -0.087870 5 1 0 -1.572419 1.377563 -0.138644 6 6 0 0.145514 0.762714 1.082465 7 1 0 1.217668 0.927489 1.068853 8 1 0 -0.237967 1.184313 2.007739 9 6 0 -0.145514 -0.762714 1.082465 10 1 0 -1.217668 -0.927489 1.068853 11 1 0 0.237967 -1.184313 2.007739 12 6 0 0.499973 -1.460977 -0.087870 13 1 0 1.572419 -1.377563 -0.138644 14 6 0 -0.145514 -2.137039 -1.013438 15 1 0 -1.214818 -2.240984 -0.997412 16 1 0 0.366585 -2.613594 -1.827477 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5977337 2.2419433 1.8084428 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0101992926 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996900 0.000000 0.000000 -0.078683 Ang= -9.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691618094 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 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 -0.000225425 0.000047194 -0.000103930 2 1 0.000065010 -0.000068312 -0.000060637 3 1 -0.000017813 0.000028002 -0.000005526 4 6 0.000057848 0.000115284 0.000127397 5 1 0.000209713 -0.000139098 0.000027486 6 6 0.000302549 -0.000001718 0.000121075 7 1 0.000115271 -0.000047505 -0.000024329 8 1 -0.000058078 0.000066878 -0.000017038 9 6 -0.000302542 -0.000002696 -0.000121075 10 1 -0.000115117 -0.000047878 0.000024328 11 1 0.000057861 0.000067065 0.000017039 12 6 -0.000058221 0.000115097 -0.000127396 13 1 -0.000209262 -0.000139775 -0.000027488 14 6 0.000225271 0.000047922 0.000103931 15 1 -0.000064789 -0.000068522 0.000060636 16 1 0.000017723 0.000028060 0.000005526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302549 RMS 0.000112725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444794 RMS 0.000085531 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.99D-05 DEPred=-2.65D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 5.0454D-01 2.5764D-01 Trust test= 1.51D+00 RLast= 8.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05530 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.21842 0.21963 Eigenvalues --- 0.22000 0.23479 0.29586 0.31563 0.31627 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36611 0.36811 0.36812 0.38602 Eigenvalues --- 0.62983 0.65760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.84927943D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05026 -1.05026 Iteration 1 RMS(Cart)= 0.05593077 RMS(Int)= 0.00122151 Iteration 2 RMS(Cart)= 0.00167571 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 ClnCor: largest displacement from symmetrization is 9.98D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R2 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R4 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R5 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R8 2.93463 -0.00044 0.00088 -0.00346 -0.00259 2.93205 R9 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R10 2.05358 0.00008 -0.00010 0.00047 0.00037 2.05395 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84945 R12 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R13 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A3 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A4 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A5 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A6 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A7 1.92089 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00406 -0.00044 0.00362 1.95841 A10 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00081 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00251 -0.00015 -0.00266 1.88855 A13 1.91178 -0.00002 0.00076 -0.00081 -0.00005 1.91173 A14 1.89120 -0.00005 -0.00251 -0.00015 -0.00266 1.88855 A15 1.95480 0.00003 0.00406 -0.00044 0.00362 1.95841 A16 1.87603 0.00002 -0.00072 0.00063 -0.00009 1.87594 A17 1.92089 -0.00002 -0.00074 -0.00039 -0.00113 1.91975 A18 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A19 2.01199 0.00005 0.00055 0.00041 0.00095 2.01294 A20 2.18220 -0.00010 -0.00026 -0.00093 -0.00120 2.18101 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -3.13988 0.00009 -0.00494 0.00688 0.00194 -3.13794 D2 0.00009 0.00007 0.00198 0.00347 0.00544 0.00553 D3 -0.00054 0.00004 -0.00299 0.00331 0.00032 -0.00023 D4 3.13943 0.00002 0.00392 -0.00011 0.00382 -3.13994 D5 0.03351 -0.00011 -0.02193 -0.02787 -0.04980 -0.01628 D6 2.08977 -0.00008 -0.02388 -0.02661 -0.05049 2.03929 D7 -2.09766 -0.00009 -0.02515 -0.02626 -0.05141 -2.14907 D8 -3.10964 -0.00013 -0.01529 -0.03115 -0.04643 3.12712 D9 -1.05338 -0.00010 -0.01724 -0.02988 -0.04712 -1.10050 D10 1.04237 -0.00011 -0.01851 -0.02954 -0.04805 0.99432 D11 -0.97859 -0.00004 -0.01822 -0.02404 -0.04226 -1.02086 D12 -3.02033 -0.00003 -0.01636 -0.02426 -0.04062 -3.06096 D13 1.15778 -0.00006 -0.01590 -0.02540 -0.04129 1.11649 D14 -3.11496 -0.00002 -0.02055 -0.02268 -0.04324 3.12498 D15 1.12648 -0.00001 -0.01869 -0.02290 -0.04160 1.08488 D16 -0.97859 -0.00004 -0.01822 -0.02404 -0.04226 -1.02086 D17 1.12648 -0.00001 -0.01869 -0.02290 -0.04160 1.08488 D18 -0.91526 0.00000 -0.01683 -0.02313 -0.03996 -0.95522 D19 -3.02033 -0.00003 -0.01636 -0.02426 -0.04062 -3.06096 D20 1.04237 -0.00011 -0.01851 -0.02954 -0.04805 0.99432 D21 -2.09766 -0.00009 -0.02515 -0.02626 -0.05141 -2.14907 D22 -3.10964 -0.00013 -0.01529 -0.03115 -0.04643 3.12712 D23 0.03351 -0.00011 -0.02193 -0.02787 -0.04980 -0.01628 D24 -1.05338 -0.00010 -0.01724 -0.02988 -0.04712 -1.10050 D25 2.08977 -0.00008 -0.02388 -0.02661 -0.05049 2.03929 D26 0.00009 0.00007 0.00198 0.00347 0.00544 0.00553 D27 3.13943 0.00002 0.00392 -0.00011 0.00382 -3.13994 D28 -3.13988 0.00009 -0.00494 0.00688 0.00194 -3.13794 D29 -0.00054 0.00004 -0.00299 0.00331 0.00032 -0.00023 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.159969 0.001800 NO RMS Displacement 0.055654 0.001200 NO Predicted change in Energy=-3.743141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128803 -0.993420 -0.497826 2 1 0 -2.113570 -0.928847 -1.569989 3 1 0 -2.671034 -1.819430 -0.078801 4 6 0 -1.513288 -0.111250 0.259260 5 1 0 -1.548132 -0.210949 1.330584 6 6 0 -0.734961 1.074084 -0.253429 7 1 0 -0.743823 1.082566 -1.338210 8 1 0 -1.212437 1.990266 0.084195 9 6 0 0.731482 1.076453 0.253442 10 1 0 0.740316 1.084952 1.338223 11 1 0 1.205990 1.994180 -0.084172 12 6 0 1.513641 -0.106349 -0.259262 13 1 0 1.548807 -0.205923 -1.330586 14 6 0 2.132006 -0.986532 0.497814 15 1 0 2.116565 -0.922021 1.569978 16 1 0 2.676909 -1.810778 0.078780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074215 0.000000 3 H 1.073261 1.824156 0.000000 4 C 1.315394 2.091640 2.091062 0.000000 5 H 2.071840 3.041122 2.415468 1.076517 0.000000 6 C 2.505413 2.765072 3.485871 1.507866 2.195826 7 H 2.633275 2.444527 3.704300 2.137565 3.072875 8 H 3.175037 3.474131 4.082629 2.130148 2.551769 9 C 3.609710 3.929434 4.480362 2.539619 2.830950 10 H 3.990307 4.545080 4.699011 2.770161 2.629907 11 H 4.496411 4.665964 5.438288 3.456191 3.801226 12 C 3.756488 3.943497 4.525342 3.071024 3.451522 13 H 3.852071 3.740713 4.688009 3.451522 4.083244 14 C 4.375596 4.722717 4.908707 3.756488 3.852071 15 H 4.722717 5.268157 5.142463 3.943497 3.740713 16 H 4.908707 5.142463 5.350271 4.525342 4.688009 6 7 8 9 10 6 C 0.000000 7 H 1.084850 0.000000 8 H 1.086906 1.751215 0.000000 9 C 1.551573 2.170235 2.154650 0.000000 10 H 2.170235 3.060387 2.491069 1.084850 0.000000 11 H 2.154650 2.491069 2.424284 1.086906 1.751215 12 C 2.539619 2.770161 3.456191 1.507866 2.137565 13 H 2.830950 2.629907 3.801226 2.195826 3.072875 14 C 3.609710 3.990307 4.496411 2.505413 2.633275 15 H 3.929434 4.545080 4.665964 2.765072 2.444527 16 H 4.480362 4.699011 5.438288 3.485871 3.704300 11 12 13 14 15 11 H 0.000000 12 C 2.130148 0.000000 13 H 2.551769 1.076517 0.000000 14 C 3.175037 1.315394 2.071840 0.000000 15 H 3.474131 2.091640 3.041122 1.074215 0.000000 16 H 4.082629 2.091062 2.415468 1.073261 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123314 2.184320 -0.989367 2 1 0 1.182087 2.353941 -0.924825 3 1 0 -0.383103 2.647562 -1.814496 4 6 0 -0.516148 1.446163 -0.108189 5 1 0 -1.577482 1.296060 -0.207826 6 6 0 0.123314 0.765923 1.075880 7 1 0 1.190348 0.961542 1.084371 8 1 0 -0.291267 1.176627 1.992836 9 6 0 -0.123314 -0.765923 1.075880 10 1 0 -1.190348 -0.961542 1.084371 11 1 0 0.291267 -1.176627 1.992836 12 6 0 0.516148 -1.446163 -0.108189 13 1 0 1.577482 -1.296060 -0.207826 14 6 0 -0.123314 -2.184320 -0.989367 15 1 0 -1.182087 -2.353941 -0.924825 16 1 0 0.383103 -2.647562 -1.814496 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224974 2.1934916 1.7868299 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7652633414 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008294 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691658934 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 -0.000082065 -0.000241525 -0.000002969 2 1 -0.000015534 -0.000021092 -0.000289867 3 1 -0.000050441 0.000027339 0.000027399 4 6 0.000169303 0.000181949 0.000191866 5 1 0.000113181 -0.000087751 0.000239152 6 6 0.000290486 0.000159567 -0.000044308 7 1 0.000027339 -0.000038945 -0.000060246 8 1 -0.000169454 0.000020917 -0.000146172 9 6 -0.000291001 0.000158625 0.000044310 10 1 -0.000027213 -0.000039034 0.000060245 11 1 0.000169385 0.000021464 0.000146172 12 6 -0.000169891 0.000181402 -0.000191864 13 1 -0.000112897 -0.000088114 -0.000239153 14 6 0.000082846 -0.000241258 0.000002967 15 1 0.000015602 -0.000021045 0.000289867 16 1 0.000050353 0.000027502 -0.000027399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291001 RMS 0.000144097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549768 RMS 0.000157612 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= -4.08D-05 DEPred=-3.74D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3193D-01 Trust test= 1.09D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04109 Eigenvalues --- 0.04285 0.05424 0.05543 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16109 0.21968 0.21972 Eigenvalues --- 0.22000 0.24964 0.29961 0.31563 0.31642 Eigenvalues --- 0.35190 0.35229 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36611 0.36812 0.36813 0.40091 Eigenvalues --- 0.62983 0.67064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.02849213D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14348 -0.37520 0.23172 Iteration 1 RMS(Cart)= 0.00838157 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 6.14D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R2 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 R3 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R5 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93205 -0.00024 -0.00056 -0.00005 -0.00061 2.93143 R9 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.84945 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R13 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00004 0.00004 2.02820 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A3 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A4 2.08924 0.00001 0.00009 -0.00011 -0.00002 2.08922 A5 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A6 2.01294 -0.00001 0.00001 0.00006 0.00008 2.01302 A7 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A9 1.95841 -0.00055 -0.00038 -0.00115 -0.00153 1.95688 A10 1.87594 -0.00012 0.00015 -0.00055 -0.00041 1.87553 A11 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A12 1.88855 0.00030 0.00017 0.00151 0.00168 1.89023 A13 1.91173 0.00012 -0.00017 0.00059 0.00041 1.91214 A14 1.88855 0.00030 0.00017 0.00151 0.00168 1.89023 A15 1.95841 -0.00055 -0.00038 -0.00115 -0.00153 1.95688 A16 1.87594 -0.00012 0.00015 -0.00055 -0.00041 1.87553 A17 1.91975 0.00018 0.00000 0.00000 0.00000 1.91975 A18 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A19 2.01294 -0.00001 0.00001 0.00006 0.00008 2.01302 A20 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A21 2.08924 0.00001 0.00009 -0.00011 -0.00002 2.08922 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -3.13794 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D2 0.00553 -0.00001 0.00034 -0.00077 -0.00043 0.00510 D3 -0.00023 0.00007 0.00071 0.00115 0.00186 0.00163 D4 -3.13994 0.00003 -0.00032 0.00219 0.00187 -3.13807 D5 -0.01628 -0.00005 -0.00231 -0.00992 -0.01222 -0.02851 D6 2.03929 -0.00004 -0.00198 -0.01080 -0.01277 2.02651 D7 -2.14907 0.00005 -0.00183 -0.00987 -0.01170 -2.16077 D8 3.12712 -0.00009 -0.00329 -0.00892 -0.01221 3.11490 D9 -1.10050 -0.00008 -0.00296 -0.00980 -0.01276 -1.11326 D10 0.99432 0.00001 -0.00281 -0.00888 -0.01169 0.98264 D11 -1.02086 0.00007 -0.00204 0.00838 0.00633 -1.01452 D12 -3.06096 -0.00003 -0.00222 0.00786 0.00564 -3.05532 D13 1.11649 0.00001 -0.00242 0.00800 0.00558 1.12207 D14 3.12498 0.00013 -0.00167 0.00875 0.00708 3.13207 D15 1.08488 0.00003 -0.00184 0.00823 0.00639 1.09127 D16 -1.02086 0.00007 -0.00204 0.00838 0.00633 -1.01452 D17 1.08488 0.00003 -0.00184 0.00823 0.00639 1.09127 D18 -0.95522 -0.00007 -0.00202 0.00771 0.00569 -0.94952 D19 -3.06096 -0.00003 -0.00222 0.00786 0.00564 -3.05532 D20 0.99432 0.00001 -0.00281 -0.00888 -0.01169 0.98264 D21 -2.14907 0.00005 -0.00183 -0.00987 -0.01170 -2.16077 D22 3.12712 -0.00009 -0.00329 -0.00892 -0.01221 3.11490 D23 -0.01628 -0.00005 -0.00231 -0.00992 -0.01222 -0.02851 D24 -1.10050 -0.00008 -0.00296 -0.00980 -0.01276 -1.11326 D25 2.03929 -0.00004 -0.00198 -0.01080 -0.01277 2.02651 D26 0.00553 -0.00001 0.00034 -0.00077 -0.00043 0.00510 D27 -3.13994 0.00003 -0.00032 0.00219 0.00187 -3.13807 D28 -3.13794 0.00002 0.00137 -0.00181 -0.00044 -3.13838 D29 -0.00023 0.00007 0.00071 0.00115 0.00186 0.00163 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.027159 0.001800 NO RMS Displacement 0.008388 0.001200 NO Predicted change in Energy=-4.965642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.136751 -0.990094 -0.499053 2 1 0 -2.127941 -0.922328 -1.571374 3 1 0 -2.680966 -1.814361 -0.079121 4 6 0 -1.513548 -0.112358 0.257267 5 1 0 -1.542629 -0.215226 1.328685 6 6 0 -0.733730 1.071807 -0.256462 7 1 0 -0.738456 1.076675 -1.341367 8 1 0 -1.213341 1.988871 0.075884 9 6 0 0.730258 1.074172 0.256474 10 1 0 0.734969 1.079043 1.341380 11 1 0 1.206899 1.992788 -0.075861 12 6 0 1.513904 -0.107457 -0.257268 13 1 0 1.543317 -0.210217 -1.328687 14 6 0 2.139944 -0.983180 0.499041 15 1 0 2.130915 -0.915456 1.571363 16 1 0 2.686824 -1.805677 0.079100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074497 0.000000 3 H 1.073280 1.824384 0.000000 4 C 1.315606 2.092238 2.091132 0.000000 5 H 2.072203 3.041862 2.415567 1.076737 0.000000 6 C 2.505743 2.765754 3.486136 1.508072 2.196237 7 H 2.633677 2.445319 3.704686 2.137803 3.073252 8 H 3.171351 3.467713 4.079525 2.130302 2.556556 9 C 3.612722 3.936541 4.482488 2.538213 2.824570 10 H 3.989398 4.548173 4.696618 2.765966 2.619684 11 H 4.500741 4.675000 5.441497 3.455929 3.795784 12 C 3.763614 3.956505 4.532350 3.070870 3.445178 13 H 3.852195 3.747551 4.688205 3.445178 4.072433 14 C 4.391624 4.743962 4.926085 3.763614 3.852195 15 H 4.743962 5.292892 5.165882 3.956505 3.747551 16 H 4.926085 5.165882 5.370128 4.532350 4.688205 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086962 1.751062 0.000000 9 C 1.551248 2.170306 2.155659 0.000000 10 H 2.170306 3.060739 2.495031 1.084927 0.000000 11 H 2.155659 2.495031 2.424996 1.086962 1.751062 12 C 2.538213 2.765966 3.455929 1.508072 2.137803 13 H 2.824570 2.619684 3.795784 2.196237 3.073252 14 C 3.612722 3.989398 4.500741 2.505743 2.633677 15 H 3.936541 4.548173 4.675000 2.765754 2.445319 16 H 4.482488 4.696618 5.441497 3.486136 3.704686 11 12 13 14 15 11 H 0.000000 12 C 2.130302 0.000000 13 H 2.556556 1.076737 0.000000 14 C 3.171351 1.315606 2.072203 0.000000 15 H 3.467713 2.092238 3.041862 1.074497 0.000000 16 H 4.079525 2.091132 2.415567 1.073280 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128313 2.192060 -0.986017 2 1 0 1.186547 2.365541 -0.918273 3 1 0 -0.378243 2.658289 -1.809401 4 6 0 -0.510824 1.447971 -0.109287 5 1 0 -1.571622 1.294675 -0.212101 6 6 0 0.128313 0.764937 1.073611 7 1 0 1.196629 0.953996 1.078481 8 1 0 -0.280462 1.179615 1.991452 9 6 0 -0.128313 -0.764937 1.073611 10 1 0 -1.196629 -0.953996 1.078481 11 1 0 0.280462 -1.179615 1.991452 12 6 0 0.510824 -1.447971 -0.109287 13 1 0 1.571622 -1.294675 -0.212101 14 6 0 -0.128313 -2.192060 -0.986017 15 1 0 -1.186547 -2.365541 -0.918273 16 1 0 0.378243 -2.658289 -1.809401 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477544 2.1837413 1.7824997 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7037283612 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001332 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=5820854. 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(RHF) = -231.691665657 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0018 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 -0.000119338 -0.000006117 0.000014689 2 1 0.000048166 -0.000042485 -0.000073522 3 1 0.000019795 -0.000013360 0.000007837 4 6 0.000034322 -0.000024658 0.000008470 5 1 0.000071403 -0.000028475 0.000064712 6 6 0.000181307 0.000141311 0.000090974 7 1 0.000035723 -0.000024479 -0.000001891 8 1 -0.000073161 -0.000001417 -0.000049421 9 6 -0.000181763 0.000140725 -0.000090972 10 1 -0.000035643 -0.000024594 0.000001891 11 1 0.000073165 -0.000001180 0.000049421 12 6 -0.000034242 -0.000024769 -0.000008470 13 1 -0.000071311 -0.000028705 -0.000064712 14 6 0.000119357 -0.000005731 -0.000014689 15 1 -0.000048028 -0.000042641 0.000073521 16 1 -0.000019751 -0.000013424 -0.000007837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181763 RMS 0.000066897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267975 RMS 0.000073418 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= -6.72D-06 DEPred=-4.97D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3953D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09163 0.09237 Eigenvalues --- 0.12671 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21290 0.21965 Eigenvalues --- 0.22000 0.22615 0.28737 0.31563 0.31583 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36611 0.36810 0.36812 0.37780 Eigenvalues --- 0.62983 0.65018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.69054228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13824 0.00412 -0.48049 0.33813 Iteration 1 RMS(Cart)= 0.00231228 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 ClnCor: largest displacement from symmetrization is 2.25D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R5 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R6 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00074 0.00015 -0.00059 2.93085 R9 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R12 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R13 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A3 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A4 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A5 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00031 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89023 0.00016 0.00066 0.00096 0.00162 1.89186 A13 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A14 1.89023 0.00016 0.00066 0.00096 0.00162 1.89186 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A18 1.90727 0.00005 0.00035 -0.00005 0.00031 1.90758 A19 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A20 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -3.13838 0.00007 0.00180 0.00008 0.00189 -3.13650 D2 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D3 0.00163 0.00000 0.00127 -0.00110 0.00016 0.00179 D4 -3.13807 -0.00004 -0.00046 -0.00054 -0.00100 -3.13907 D5 -0.02851 -0.00003 -0.00172 -0.00110 -0.00282 -0.03132 D6 2.02651 0.00000 -0.00126 -0.00157 -0.00283 2.02368 D7 -2.16077 0.00006 -0.00084 -0.00062 -0.00146 -2.16223 D8 3.11490 -0.00006 -0.00338 -0.00056 -0.00394 3.11097 D9 -1.11326 -0.00003 -0.00292 -0.00103 -0.00395 -1.11721 D10 0.98264 0.00003 -0.00250 -0.00008 -0.00258 0.98006 D11 -1.01452 0.00001 0.00073 -0.00087 -0.00015 -1.01467 D12 -3.05532 -0.00004 0.00026 -0.00117 -0.00090 -3.05622 D13 1.12207 -0.00004 0.00001 -0.00153 -0.00152 1.12055 D14 3.13207 0.00007 0.00144 -0.00021 0.00123 3.13329 D15 1.09127 0.00002 0.00098 -0.00051 0.00047 1.09174 D16 -1.01452 0.00001 0.00073 -0.00087 -0.00015 -1.01467 D17 1.09127 0.00002 0.00098 -0.00051 0.00047 1.09174 D18 -0.94952 -0.00004 0.00052 -0.00080 -0.00028 -0.94981 D19 -3.05532 -0.00004 0.00026 -0.00117 -0.00090 -3.05622 D20 0.98264 0.00003 -0.00250 -0.00008 -0.00258 0.98006 D21 -2.16077 0.00006 -0.00084 -0.00062 -0.00146 -2.16223 D22 3.11490 -0.00006 -0.00338 -0.00056 -0.00394 3.11097 D23 -0.02851 -0.00003 -0.00172 -0.00110 -0.00282 -0.03132 D24 -1.11326 -0.00003 -0.00292 -0.00103 -0.00395 -1.11721 D25 2.02651 0.00000 -0.00126 -0.00157 -0.00283 2.02368 D26 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D27 -3.13807 -0.00004 -0.00046 -0.00054 -0.00100 -3.13907 D28 -3.13838 0.00007 0.00180 0.00008 0.00189 -3.13650 D29 0.00163 0.00000 0.00127 -0.00110 0.00016 0.00179 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008573 0.001800 NO RMS Displacement 0.002314 0.001200 NO Predicted change in Energy=-1.360342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135352 -0.990109 -0.499241 2 1 0 -2.127815 -0.921887 -1.571641 3 1 0 -2.677422 -1.815679 -0.079064 4 6 0 -1.511668 -0.112442 0.256868 5 1 0 -1.538092 -0.216895 1.328290 6 6 0 -0.733471 1.073088 -0.256739 7 1 0 -0.737485 1.077329 -1.341655 8 1 0 -1.214775 1.989598 0.074725 9 6 0 0.729994 1.075452 0.256752 10 1 0 0.733995 1.079694 1.341668 11 1 0 1.208330 1.993520 -0.074701 12 6 0 1.512024 -0.107547 -0.256869 13 1 0 1.538786 -0.211900 -1.328293 14 6 0 2.138546 -0.983200 0.499230 15 1 0 2.130788 -0.915015 1.571630 16 1 0 2.683284 -1.807006 0.079043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.073291 1.824477 0.000000 4 C 1.315668 2.092434 2.091135 0.000000 5 H 2.072306 3.042103 2.415540 1.076827 0.000000 6 C 2.506165 2.766421 3.486472 1.508265 2.196312 7 H 2.634008 2.445972 3.704995 2.137800 3.073206 8 H 3.171050 3.467118 4.079598 2.130703 2.558236 9 C 3.612241 3.936936 4.481283 2.536956 2.821803 10 H 3.988256 4.547929 4.694618 2.764233 2.616047 11 H 4.501387 4.676568 5.441423 3.455923 3.794358 12 C 3.760455 3.954770 4.527780 3.067029 3.439171 13 H 3.846067 3.742628 4.680715 3.439171 4.065051 14 C 4.388986 4.742794 4.921483 3.760455 3.846067 15 H 4.742794 5.293004 5.162835 3.954770 3.742628 16 H 4.921483 5.162835 5.363045 4.527780 4.680715 6 7 8 9 10 6 C 0.000000 7 H 1.084931 0.000000 8 H 1.086974 1.751048 0.000000 9 C 1.550938 2.169886 2.156600 0.000000 10 H 2.169886 3.060307 2.496152 1.084931 0.000000 11 H 2.156600 2.496152 2.427711 1.086974 1.751048 12 C 2.536956 2.764233 3.455923 1.508265 2.137800 13 H 2.821803 2.616047 3.794358 2.196312 3.073206 14 C 3.612241 3.988256 4.501387 2.506165 2.634008 15 H 3.936936 4.547929 4.676568 2.766421 2.445972 16 H 4.481283 4.694618 5.441423 3.486472 3.704995 11 12 13 14 15 11 H 0.000000 12 C 2.130703 0.000000 13 H 2.558236 1.076827 0.000000 14 C 3.171050 1.315668 2.072306 0.000000 15 H 3.467118 2.092434 3.042103 1.074594 0.000000 16 H 4.079598 2.091135 2.415540 1.073291 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128574 2.190723 -0.986291 2 1 0 1.186656 2.365549 -0.918087 3 1 0 -0.377894 2.654762 -1.810979 4 6 0 -0.510218 1.446148 -0.109630 5 1 0 -1.570558 1.290157 -0.214033 6 6 0 0.128574 0.764736 1.074636 7 1 0 1.197007 0.953176 1.078878 8 1 0 -0.279650 1.181203 1.991927 9 6 0 -0.128574 -0.764736 1.074636 10 1 0 -1.197007 -0.953176 1.078878 11 1 0 0.279650 -1.181203 1.991927 12 6 0 0.510218 -1.446148 -0.109630 13 1 0 1.570558 -1.290157 -0.214033 14 6 0 -0.128574 -2.190723 -0.986291 15 1 0 -1.186656 -2.365549 -0.918087 16 1 0 0.377894 -2.654762 -1.810979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429365 2.1870385 1.7840814 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7376425897 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 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 0.000026304 -0.000001540 -0.000005412 2 1 -0.000009100 0.000002164 0.000002283 3 1 -0.000004015 0.000010641 0.000000987 4 6 -0.000021615 -0.000030622 0.000009438 5 1 0.000006446 0.000008958 0.000002250 6 6 0.000047623 0.000021750 -0.000011103 7 1 0.000002244 0.000001888 -0.000011007 8 1 0.000014142 -0.000013138 0.000010101 9 6 -0.000047693 0.000021596 0.000011103 10 1 -0.000002250 0.000001881 0.000011007 11 1 -0.000014100 -0.000013184 -0.000010101 12 6 0.000021714 -0.000030552 -0.000009438 13 1 -0.000006475 0.000008937 -0.000002250 14 6 -0.000026299 -0.000001626 0.000005412 15 1 0.000009093 0.000002194 -0.000002283 16 1 0.000003981 0.000010654 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047693 RMS 0.000015859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057716 RMS 0.000010122 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= -1.34D-06 DEPred=-1.36D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5292D-02 Trust test= 9.82D-01 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01850 Eigenvalues --- 0.03202 0.03202 0.03238 0.03543 0.04125 Eigenvalues --- 0.04667 0.05421 0.05456 0.09181 0.09227 Eigenvalues --- 0.12632 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19919 0.21963 Eigenvalues --- 0.22000 0.22428 0.27941 0.31563 0.31575 Eigenvalues --- 0.35190 0.35270 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36611 0.36812 0.36818 0.37548 Eigenvalues --- 0.62983 0.65028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.69244956D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88897 0.14221 -0.00067 -0.07253 0.04202 Iteration 1 RMS(Cart)= 0.00083819 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 4.88D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R5 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R13 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A3 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A4 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A5 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A12 1.89186 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 1.91194 0.00001 0.00000 0.00006 0.00007 1.91201 A14 1.89186 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A18 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A19 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A20 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D3 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 -0.03132 0.00000 -0.00071 -0.00005 -0.00076 -0.03208 D6 2.02368 0.00001 -0.00067 0.00001 -0.00066 2.02302 D7 -2.16223 -0.00001 -0.00077 -0.00009 -0.00086 -2.16309 D8 3.11097 0.00000 -0.00075 0.00007 -0.00068 3.11029 D9 -1.11721 0.00001 -0.00071 0.00013 -0.00058 -1.11779 D10 0.98006 -0.00001 -0.00080 0.00003 -0.00077 0.97929 D11 -1.01467 0.00000 -0.00035 -0.00034 -0.00068 -1.01535 D12 -3.05622 0.00000 -0.00031 -0.00042 -0.00073 -3.05695 D13 1.12055 0.00001 -0.00028 -0.00030 -0.00058 1.11997 D14 3.13329 0.00000 -0.00041 -0.00037 -0.00078 3.13251 D15 1.09174 0.00000 -0.00037 -0.00046 -0.00083 1.09091 D16 -1.01467 0.00000 -0.00035 -0.00034 -0.00068 -1.01535 D17 1.09174 0.00000 -0.00037 -0.00046 -0.00083 1.09091 D18 -0.94981 -0.00001 -0.00034 -0.00055 -0.00088 -0.95069 D19 -3.05622 0.00000 -0.00031 -0.00042 -0.00073 -3.05695 D20 0.98006 -0.00001 -0.00080 0.00003 -0.00077 0.97929 D21 -2.16223 -0.00001 -0.00077 -0.00009 -0.00086 -2.16309 D22 3.11097 0.00000 -0.00075 0.00007 -0.00068 3.11029 D23 -0.03132 0.00000 -0.00071 -0.00005 -0.00076 -0.03208 D24 -1.11721 0.00001 -0.00071 0.00013 -0.00058 -1.11779 D25 2.02368 0.00001 -0.00067 0.00001 -0.00066 2.02302 D26 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D27 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D28 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D29 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002444 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-3.602457D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135790 -0.989844 -0.499675 2 1 0 -2.129108 -0.920831 -1.572027 3 1 0 -2.677896 -1.815465 -0.079664 4 6 0 -1.511445 -0.112817 0.256618 5 1 0 -1.537160 -0.217925 1.327996 6 6 0 -0.733417 1.072974 -0.256714 7 1 0 -0.737512 1.077614 -1.341644 8 1 0 -1.214743 1.989295 0.075184 9 6 0 0.729942 1.075338 0.256727 10 1 0 0.734021 1.079979 1.341656 11 1 0 1.208300 1.993217 -0.075160 12 6 0 1.511803 -0.107922 -0.256620 13 1 0 1.537857 -0.212934 -1.327998 14 6 0 2.138983 -0.982933 0.499663 15 1 0 2.132077 -0.913954 1.572017 16 1 0 2.683757 -1.806790 0.079642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073283 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072340 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 3.073244 8 H 3.170814 3.466728 4.079337 2.130687 2.558381 9 C 3.612415 3.937410 4.481435 2.536834 2.821329 10 H 3.988795 4.548659 4.695202 2.764451 2.615914 11 H 4.501311 4.676599 5.441378 3.455788 3.794146 12 C 3.760558 3.955673 4.527758 3.066507 3.437918 13 H 3.845178 3.742633 4.679639 3.437918 4.063257 14 C 4.390035 4.744719 4.922504 3.760558 3.845178 15 H 4.744719 5.295542 5.164940 3.955673 3.742633 16 H 4.922504 5.164940 5.364026 4.527758 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 1.550822 2.169842 2.156403 0.000000 10 H 2.169842 3.060313 2.495695 1.084947 0.000000 11 H 2.156403 2.495695 2.427706 1.086957 1.751089 12 C 2.536834 2.764451 3.455788 1.508290 2.137882 13 H 2.821329 2.615914 3.794146 2.196298 3.073244 14 C 3.612415 3.988795 4.501311 2.506171 2.634098 15 H 3.937410 4.548659 4.676599 2.766452 2.446098 16 H 4.481435 4.695202 5.441378 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 2.558381 1.076828 0.000000 14 C 3.170814 1.315660 2.072340 0.000000 15 H 3.466728 2.092448 3.042139 1.074592 0.000000 16 H 4.079337 2.091101 2.415557 1.073283 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191261 -0.985976 2 1 0 1.186207 2.367193 -0.916980 3 1 0 -0.378068 2.655232 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 1 0 -1.570442 1.288886 -0.215016 6 6 0 0.128362 0.764712 1.074571 7 1 0 1.196746 0.953509 1.079211 8 1 0 -0.280402 1.181022 1.991672 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 -1.196746 -0.953509 1.079211 11 1 0 0.280402 -1.181022 1.991672 12 6 0 0.510307 -1.445840 -0.109956 13 1 0 1.570442 -1.288886 -0.215016 14 6 0 -0.128362 -2.191261 -0.985976 15 1 0 -1.186207 -2.367193 -0.916980 16 1 0 0.378068 -2.655232 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446616 2.1866089 1.7839103 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382822343 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000092 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 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 -0.000005315 0.000006968 0.000000126 2 1 0.000002313 -0.000001721 0.000001501 3 1 0.000002847 -0.000003113 -0.000000021 4 6 -0.000014629 -0.000007189 -0.000003004 5 1 0.000003536 0.000002617 -0.000001136 6 6 0.000009284 0.000005007 0.000002077 7 1 -0.000001409 -0.000001269 0.000002385 8 1 -0.000004082 -0.000001312 0.000000552 9 6 -0.000009300 0.000004977 -0.000002077 10 1 0.000001413 -0.000001265 -0.000002385 11 1 0.000004086 -0.000001298 -0.000000552 12 6 0.000014652 -0.000007142 0.000003004 13 1 -0.000003545 0.000002605 0.000001136 14 6 0.000005292 0.000006985 -0.000000125 15 1 -0.000002308 -0.000001728 -0.000001501 16 1 -0.000002837 -0.000003122 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014652 RMS 0.000004761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010274 RMS 0.000003241 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= -2.81D-08 DEPred=-3.60D-08 R= 7.79D-01 Trust test= 7.79D-01 RLast= 3.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01847 Eigenvalues --- 0.03202 0.03202 0.03270 0.03728 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15448 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20591 0.21963 Eigenvalues --- 0.22000 0.22797 0.28639 0.31563 0.32095 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36611 0.36812 0.36876 0.37718 Eigenvalues --- 0.62983 0.64997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61601860D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84646 0.15515 -0.00243 0.00482 -0.00400 Iteration 1 RMS(Cart)= 0.00009022 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A4 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A5 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A14 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A18 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A19 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A20 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D3 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D7 -2.16309 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D9 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D11 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D14 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13251 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D17 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00013 0.97915 D21 -2.16309 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D24 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D25 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D26 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D27 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D28 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D29 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-2.418557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8382 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7048 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9751 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.389 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5498 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.389 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9836 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2943 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3201 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9751 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3267 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1143 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8392 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8382 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.9105 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9357 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.2064 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.0448 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.109 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1754 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1506 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4799 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1754 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.5047 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -54.4706 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1506 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.109 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9357 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.2064 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8382 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0448 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.9105 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3267 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8392 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7198 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.135790 -0.989844 -0.499675 2 1 0 -2.129108 -0.920831 -1.572027 3 1 0 -2.677896 -1.815465 -0.079664 4 6 0 -1.511445 -0.112817 0.256618 5 1 0 -1.537160 -0.217925 1.327996 6 6 0 -0.733417 1.072974 -0.256714 7 1 0 -0.737512 1.077614 -1.341644 8 1 0 -1.214743 1.989295 0.075184 9 6 0 0.729942 1.075338 0.256727 10 1 0 0.734021 1.079979 1.341656 11 1 0 1.208300 1.993217 -0.075160 12 6 0 1.511803 -0.107922 -0.256620 13 1 0 1.537857 -0.212934 -1.327998 14 6 0 2.138983 -0.982933 0.499663 15 1 0 2.132077 -0.913954 1.572017 16 1 0 2.683757 -1.806790 0.079642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074592 0.000000 3 H 1.073283 1.824469 0.000000 4 C 1.315660 2.092448 2.091101 0.000000 5 H 2.072340 3.042139 2.415557 1.076828 0.000000 6 C 2.506171 2.766452 3.486462 1.508290 2.196298 7 H 2.634098 2.446098 3.705076 2.137882 3.073244 8 H 3.170814 3.466728 4.079337 2.130687 2.558381 9 C 3.612415 3.937410 4.481435 2.536834 2.821329 10 H 3.988795 4.548659 4.695202 2.764451 2.615914 11 H 4.501311 4.676599 5.441378 3.455788 3.794146 12 C 3.760558 3.955673 4.527758 3.066507 3.437918 13 H 3.845178 3.742633 4.679639 3.437918 4.063257 14 C 4.390035 4.744719 4.922504 3.760558 3.845178 15 H 4.744719 5.295542 5.164940 3.955673 3.742633 16 H 4.922504 5.164940 5.364026 4.527758 4.679639 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 1.550822 2.169842 2.156403 0.000000 10 H 2.169842 3.060313 2.495695 1.084947 0.000000 11 H 2.156403 2.495695 2.427706 1.086957 1.751089 12 C 2.536834 2.764451 3.455788 1.508290 2.137882 13 H 2.821329 2.615914 3.794146 2.196298 3.073244 14 C 3.612415 3.988795 4.501311 2.506171 2.634098 15 H 3.937410 4.548659 4.676599 2.766452 2.446098 16 H 4.481435 4.695202 5.441378 3.486462 3.705076 11 12 13 14 15 11 H 0.000000 12 C 2.130687 0.000000 13 H 2.558381 1.076828 0.000000 14 C 3.170814 1.315660 2.072340 0.000000 15 H 3.466728 2.092448 3.042139 1.074592 0.000000 16 H 4.079337 2.091101 2.415557 1.073283 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191261 -0.985976 2 1 0 1.186207 2.367193 -0.916980 3 1 0 -0.378068 2.655232 -1.810717 4 6 0 -0.510307 1.445840 -0.109956 5 1 0 -1.570442 1.288886 -0.215016 6 6 0 0.128362 0.764712 1.074571 7 1 0 1.196746 0.953509 1.079211 8 1 0 -0.280402 1.181022 1.991672 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 -1.196746 -0.953509 1.079211 11 1 0 0.280402 -1.181022 1.991672 12 6 0 0.510307 -1.445840 -0.109956 13 1 0 1.570442 -1.288886 -0.215016 14 6 0 -0.128362 -2.191261 -0.985976 15 1 0 -1.186207 -2.367193 -0.916980 16 1 0 0.378068 -2.655232 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446616 2.1866089 1.7839103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.399978 0.396374 0.549010 -0.040205 -0.078349 2 H 0.399978 0.472004 -0.021818 -0.055068 0.002328 -0.001964 3 H 0.396374 -0.021818 0.467188 -0.051146 -0.002165 0.002631 4 C 0.549010 -0.055068 -0.051146 5.266748 0.398152 0.267077 5 H -0.040205 0.002328 -0.002165 0.398152 0.461019 -0.041260 6 C -0.078349 -0.001964 0.002631 0.267077 -0.041260 5.458653 7 H 0.001954 0.002358 0.000056 -0.050528 0.002267 0.391223 8 H 0.000533 0.000080 -0.000064 -0.048813 -0.000154 0.387702 9 C 0.000848 0.000001 -0.000071 -0.090307 -0.000404 0.248416 10 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041200 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 12 C 0.000696 0.000027 0.000006 0.001762 0.000186 -0.090307 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000848 0.000080 -0.000049 0.000696 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050528 -0.048813 -0.090307 -0.001258 0.003923 0.001762 5 H 0.002267 -0.000154 -0.000404 0.001946 -0.000024 0.000186 6 C 0.391223 0.387702 0.248416 -0.041200 -0.045026 -0.090307 7 H 0.501006 -0.023223 -0.041200 0.002908 -0.001294 -0.001258 8 H -0.023223 0.503809 -0.045026 -0.001294 -0.001409 0.003923 9 C -0.041200 -0.045026 5.458653 0.391223 0.387702 0.267077 10 H 0.002908 -0.001294 0.391223 0.501006 -0.023223 -0.050528 11 H -0.001294 -0.001409 0.387702 -0.023223 0.503809 -0.048813 12 C -0.001258 0.003923 0.267077 -0.050528 -0.048813 5.266748 13 H 0.001946 -0.000024 -0.041260 0.002267 -0.000154 0.398152 14 C 0.000080 -0.000049 -0.078349 0.001954 0.000533 0.549010 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000404 0.000848 0.000001 -0.000071 7 H 0.001946 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041260 -0.078349 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000154 0.000533 0.000080 -0.000064 12 C 0.398152 0.549010 -0.055068 -0.051146 13 H 0.461019 -0.040205 0.002328 -0.002165 14 C -0.040205 5.187656 0.399978 0.396374 15 H 0.002328 0.399978 0.472004 -0.021818 16 H -0.002165 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209003 4 C -0.190465 5 H 0.218208 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.457970 10 H 0.213698 11 H 0.224008 12 C -0.190465 13 H 0.218208 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 6 C -0.020263 9 C -0.020263 12 C 0.027743 14 C -0.007480 Electronic spatial extent (au): = 735.8182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6065 ZZZZ= -250.2972 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382822343D+02 E-N=-9.757276445445D+02 KE= 2.312793207923D+02 Symmetry A KE= 1.166988401444D+02 Symmetry B KE= 1.145804806479D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|BN711|25-Oct-2013| 0||# opt rhf/3-21g scrf=check geom=connectivity||Title Card Required|| 0,1|C,-2.1357903514,-0.9898437017,-0.4996745501|H,-2.1291081496,-0.920 8305966,-1.5720274007|H,-2.6778957101,-1.815464842,-0.0796638577|C,-1. 5114454083,-0.1128170529,0.2566184451|H,-1.5371600376,-0.2179248788,1. 3279956085|C,-0.7334174381,1.0729735247,-0.2567144788|H,-0.73751225,1. 0776139461,-1.341643552|H,-1.2147433195,1.9892952579,0.0751836298|C,0. 7299416645,1.0753382637,0.2567271385|H,0.7340214591,1.0799790962,1.341 6562665|H,1.2082997393,1.9932167231,-0.075160137|C,1.511802851,-0.1079 222892,-0.2566197776|H,1.5378574613,-0.2129336949,-1.3279981821|C,2.13 89826579,-0.9829328563,0.4996628696|H,2.1320771804,-0.9139544037,1.572 0165353|H,2.6837569369,-1.8067904219,0.079642435||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.691667|RMSD=4.828e-009|RMSF=4.761e-006|Dipole=- 0.0002423,0.1497263,0.0000009|Quadrupole=-2.2073002,0.327073,1.8802271 ,-0.0041,-0.1185558,-0.000201|PG=C02 [X(C6H10)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 12:27:53 2013.