Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2080. 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 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- anti2_opt631_lh2313 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.95638 0.21881 -0.1467 H 2.97507 1.29326 -0.15474 H 3.87302 -0.27492 -0.40773 C 1.87026 -0.45407 0.16925 H 1.89032 -1.53081 0.16633 C 0.54397 0.17004 0.52733 H 0.21024 -0.19685 1.49298 H 0.64956 1.24707 0.60198 C -0.54395 -0.16993 -0.52724 H -0.64949 -1.24697 -0.60192 H -0.21027 0.19699 -1.49288 C -1.87024 0.45409 -0.16908 H -1.89016 1.53083 -0.16514 C -2.95642 -0.21892 0.1464 H -2.9752 -1.29338 0.15369 H -3.87306 0.2747 0.40767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3092 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8239 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8666 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6789 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8103 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5031 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9698 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9647 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.352 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7138 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3447 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4092 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4082 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3458 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.351 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7137 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9647 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9708 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5069 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8076 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6772 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8236 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8667 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9849 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0747 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1668 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1072 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2207 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7683 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6734 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.7993 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2517 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.3066 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.232 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.942 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.9955 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8291 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9968 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9343 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.9968 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8227 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2398 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2486 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6983 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.3116 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7415 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8587 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.1945 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0918 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0979 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9979 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956376 0.218806 -0.146697 2 1 0 2.975073 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975202 -1.293378 0.153687 16 1 0 -3.873056 0.274700 0.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824696 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546783 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704950 2.138045 3.073418 9 C 3.542346 3.829259 4.419835 2.528685 2.873800 10 H 3.918927 4.448616 4.629868 2.751823 2.668600 11 H 3.440978 3.624754 4.251295 2.741378 3.186029 12 C 4.832402 4.917469 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876021 14 C 5.936216 6.128620 6.852112 4.832460 5.021191 15 H 6.128665 6.495505 6.946264 4.917641 4.871329 16 H 6.852122 6.946267 7.808242 5.794276 6.044389 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156576 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528656 2.741276 2.751868 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073465 14 C 3.542475 3.441152 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449017 2.763470 2.445819 16 H 4.419886 4.251305 4.630047 3.486357 3.704877 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127238 2.091908 2.416158 1.073379 1.824697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956376 -0.218806 -0.146697 2 1 0 -2.975073 -1.293261 -0.154737 3 1 0 -3.873020 0.274922 -0.407732 4 6 0 -1.870261 0.454070 0.169247 5 1 0 -1.890321 1.530814 0.166334 6 6 0 -0.543971 -0.170040 0.527328 7 1 0 -0.210244 0.196845 1.492981 8 1 0 -0.649563 -1.247068 0.601982 9 6 0 0.543951 0.169933 -0.527238 10 1 0 0.649490 1.246967 -0.601920 11 1 0 0.210272 -0.196991 -1.492876 12 6 0 1.870243 -0.454090 -0.169082 13 1 0 1.890163 -1.530826 -0.165136 14 6 0 2.956420 0.218920 0.146400 15 1 0 2.975202 1.293378 0.153687 16 1 0 3.873056 -0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070896 1.3638035 1.3465684 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0939403258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557113681 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17860 -10.17849 -10.16621 Alpha occ. eigenvalues -- -10.16621 -0.81461 -0.77661 -0.71655 -0.63460 Alpha occ. eigenvalues -- -0.56063 -0.55133 -0.48197 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40528 -0.40445 -0.38295 -0.35184 -0.34129 Alpha occ. eigenvalues -- -0.32687 -0.26401 -0.24941 Alpha virt. eigenvalues -- 0.02320 0.03305 0.11040 0.11725 0.13204 Alpha virt. eigenvalues -- 0.15038 0.15613 0.16251 0.19147 0.19227 Alpha virt. eigenvalues -- 0.19727 0.20878 0.24116 0.29807 0.31772 Alpha virt. eigenvalues -- 0.37881 0.38372 0.50823 0.52698 0.54484 Alpha virt. eigenvalues -- 0.55119 0.57348 0.59558 0.62664 0.62792 Alpha virt. eigenvalues -- 0.66328 0.67513 0.70955 0.71516 0.73280 Alpha virt. eigenvalues -- 0.77173 0.80023 0.82140 0.86079 0.88069 Alpha virt. eigenvalues -- 0.91133 0.91506 0.95375 0.96585 0.97878 Alpha virt. eigenvalues -- 0.98276 1.00362 1.01667 1.03996 1.15605 Alpha virt. eigenvalues -- 1.23486 1.24687 1.37364 1.39245 1.43262 Alpha virt. eigenvalues -- 1.62234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985723 0.377150 0.367117 0.660009 -0.047342 -0.039163 2 H 0.377150 0.586808 -0.043008 -0.040949 0.006136 -0.012798 3 H 0.367117 -0.043008 0.584147 -0.026515 -0.008334 0.005276 4 C 0.660009 -0.040949 -0.026515 4.843976 0.372552 0.350113 5 H -0.047342 0.006136 -0.008334 0.372552 0.610772 -0.054056 6 C -0.039163 -0.012798 0.005276 0.350113 -0.054056 5.131031 7 H 0.001565 0.000213 -0.000234 -0.035326 -0.002633 0.367687 8 H -0.005619 0.006371 0.000116 -0.044644 0.005201 0.376180 9 C -0.002061 0.000236 -0.000118 -0.046894 -0.001977 0.309621 10 H 0.000081 0.000021 0.000009 -0.001756 0.003854 -0.042011 11 H 0.002111 0.000114 -0.000073 0.000394 -0.000254 -0.046198 12 C -0.000057 -0.000009 0.000003 0.005389 0.000041 -0.046888 13 H 0.000002 -0.000001 0.000000 0.000041 0.000004 -0.001980 14 C -0.000001 0.000000 0.000000 -0.000058 0.000002 -0.002057 15 H 0.000000 0.000000 0.000000 -0.000009 -0.000001 0.000236 16 H 0.000000 0.000000 0.000000 0.000003 0.000000 -0.000118 7 8 9 10 11 12 1 C 0.001565 -0.005619 -0.002061 0.000081 0.002111 -0.000057 2 H 0.000213 0.006371 0.000236 0.000021 0.000114 -0.000009 3 H -0.000234 0.000116 -0.000118 0.000009 -0.000073 0.000003 4 C -0.035326 -0.044644 -0.046894 -0.001756 0.000394 0.005389 5 H -0.002633 0.005201 -0.001977 0.003854 -0.000254 0.000041 6 C 0.367687 0.376180 0.309621 -0.042011 -0.046198 -0.046888 7 H 0.605489 -0.037034 -0.046203 -0.005062 0.006435 0.000397 8 H -0.037034 0.608176 -0.042007 0.005579 -0.005063 -0.001760 9 C -0.046203 -0.042007 5.131036 0.376179 0.367684 0.350105 10 H -0.005062 0.005579 0.376179 0.608176 -0.037031 -0.044644 11 H 0.006435 -0.005063 0.367684 -0.037031 0.605482 -0.035334 12 C 0.000397 -0.001760 0.350105 -0.044644 -0.035334 4.843982 13 H -0.000254 0.003857 -0.054062 0.005201 -0.002627 0.372551 14 C 0.002109 0.000081 -0.039161 -0.005619 0.001561 0.660003 15 H 0.000114 0.000021 -0.012800 0.006373 0.000213 -0.040947 16 H -0.000073 0.000009 0.005277 0.000117 -0.000234 -0.026517 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000041 -0.000058 -0.000009 0.000003 5 H 0.000004 0.000002 -0.000001 0.000000 6 C -0.001980 -0.002057 0.000236 -0.000118 7 H -0.000254 0.002109 0.000114 -0.000073 8 H 0.003857 0.000081 0.000021 0.000009 9 C -0.054062 -0.039161 -0.012800 0.005277 10 H 0.005201 -0.005619 0.006373 0.000117 11 H -0.002627 0.001561 0.000213 -0.000234 12 C 0.372551 0.660003 -0.040947 -0.026517 13 H 0.610779 -0.047343 0.006136 -0.008333 14 C -0.047343 4.985737 0.377150 0.367116 15 H 0.006136 0.377150 0.586808 -0.043009 16 H -0.008333 0.367116 -0.043009 0.584153 Mulliken charges: 1 1 C -0.299516 2 H 0.119715 3 H 0.121613 4 C -0.036326 5 H 0.116035 6 C -0.294877 7 H 0.142810 8 H 0.130534 9 C -0.294856 10 H 0.130533 11 H 0.142819 12 C -0.036314 13 H 0.116028 14 C -0.299522 15 H 0.119714 16 H 0.121609 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058188 4 C 0.079709 6 C -0.021533 9 C -0.021505 12 C 0.079715 14 C -0.058198 Electronic spatial extent (au): = 908.6828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6571 YY= -35.8317 ZZ= -40.5259 XY= -0.1820 XZ= 1.1948 YZ= 0.2271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3188 YY= 2.5065 ZZ= -2.1877 XY= -0.1820 XZ= 1.1948 YZ= 0.2271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= 0.0024 XXZ= -0.0001 XZZ= -0.0007 YZZ= 0.0000 YYZ= 0.0008 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1020.5536 YYYY= -99.1413 ZZZZ= -86.6761 XXXY= -6.2295 XXXZ= 27.8951 YYYX= 0.8878 YYYZ= 0.2720 ZZZX= -0.0801 ZZZY= 1.0335 XXYY= -183.2636 XXZZ= -210.5660 YYZZ= -33.2323 XXYZ= -1.0686 YYXZ= 0.3256 ZZXY= -0.1043 N-N= 2.130939403258D+02 E-N=-9.691966807437D+02 KE= 2.334761672212D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015589343 0.007923554 -0.004420967 2 1 0.000592107 0.009452613 -0.000102221 3 1 0.008304874 -0.003604593 -0.002443932 4 6 -0.021734411 -0.002465159 0.007973040 5 1 -0.000154967 -0.010179800 -0.000102333 6 6 0.004710818 -0.007999144 -0.010243699 7 1 -0.003111817 -0.002137152 0.008079779 8 1 0.000846951 0.008525128 0.001343916 9 6 -0.004707883 0.007995401 0.010241662 10 1 -0.000848594 -0.008521724 -0.001347651 11 1 0.003118914 0.002141686 -0.008088681 12 6 0.021725224 0.002451997 -0.007919265 13 1 0.000155901 0.010184715 0.000088727 14 6 -0.015588935 -0.007917795 0.004397906 15 1 -0.000593290 -0.009453261 0.000095698 16 1 -0.008304235 0.003603534 0.002448022 ------------------------------------------------------------------- Cartesian Forces: Max 0.021734411 RMS 0.007889351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028919928 RMS 0.006190401 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27412 0.31461 0.31463 Eigenvalues --- 0.35330 0.35331 0.35424 0.35425 0.36367 Eigenvalues --- 0.36368 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62900 0.62903 RFO step: Lambda=-5.36391813D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03021705 RMS(Int)= 0.00010005 Iteration 2 RMS(Cart)= 0.00009872 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 R2 2.02839 0.00934 0.00000 0.02502 0.02502 2.05342 R3 2.48715 0.02892 0.00000 0.04559 0.04559 2.53273 R4 2.03511 0.01018 0.00000 0.02757 0.02757 2.06269 R5 2.85141 0.00160 0.00000 0.00501 0.00501 2.85642 R6 2.05143 0.00887 0.00000 0.02472 0.02472 2.07615 R7 2.04991 0.00864 0.00000 0.02402 0.02402 2.07393 R8 2.93441 0.00348 0.00000 0.01246 0.01246 2.94688 R9 2.04991 0.00864 0.00000 0.02402 0.02402 2.07393 R10 2.05140 0.00888 0.00000 0.02475 0.02475 2.07616 R11 2.85138 0.00161 0.00000 0.00504 0.00504 2.85641 R12 2.03510 0.01018 0.00000 0.02759 0.02759 2.06268 R13 2.48716 0.02891 0.00000 0.04558 0.04558 2.53274 R14 2.03079 0.00946 0.00000 0.02545 0.02545 2.05624 R15 2.02839 0.00934 0.00000 0.02502 0.02502 2.05342 A1 2.02998 -0.00081 0.00000 -0.00491 -0.00491 2.02507 A2 2.12623 0.00004 0.00000 0.00024 0.00024 2.12646 A3 2.12697 0.00077 0.00000 0.00468 0.00468 2.13165 A4 2.08879 -0.00052 0.00000 -0.00181 -0.00181 2.08698 A5 2.17835 0.00168 0.00000 0.00746 0.00746 2.18581 A6 2.01591 -0.00116 0.00000 -0.00567 -0.00567 2.01024 A7 1.91933 -0.00055 0.00000 0.00061 0.00060 1.91994 A8 1.91925 -0.00122 0.00000 -0.00390 -0.00395 1.91530 A9 1.94346 0.00345 0.00000 0.01827 0.01824 1.96169 A10 1.87996 -0.00002 0.00000 -0.01009 -0.01012 1.86984 A11 1.89097 -0.00126 0.00000 -0.00599 -0.00603 1.88494 A12 1.90955 -0.00051 0.00000 0.00013 0.00009 1.90965 A13 1.90953 -0.00051 0.00000 0.00015 0.00011 1.90965 A14 1.89099 -0.00126 0.00000 -0.00601 -0.00605 1.88494 A15 1.94344 0.00346 0.00000 0.01828 0.01824 1.96168 A16 1.87996 -0.00002 0.00000 -0.01010 -0.01013 1.86983 A17 1.91925 -0.00122 0.00000 -0.00391 -0.00396 1.91529 A18 1.91935 -0.00055 0.00000 0.00063 0.00062 1.91998 A19 2.01598 -0.00117 0.00000 -0.00573 -0.00573 2.01025 A20 2.17830 0.00169 0.00000 0.00751 0.00751 2.18582 A21 2.08876 -0.00052 0.00000 -0.00179 -0.00179 2.08697 A22 2.12622 0.00004 0.00000 0.00024 0.00024 2.12646 A23 2.12697 0.00077 0.00000 0.00468 0.00468 2.13165 A24 2.02998 -0.00081 0.00000 -0.00492 -0.00492 2.02507 D1 -3.14133 0.00006 0.00000 0.00139 0.00139 -3.13994 D2 0.01876 0.00009 0.00000 0.00268 0.00268 0.02144 D3 -0.00291 0.00005 0.00000 0.00104 0.00104 -0.00188 D4 -3.12601 0.00008 0.00000 0.00232 0.00232 -3.12369 D5 -2.18551 0.00058 0.00000 0.01611 0.01613 -2.16939 D6 -0.11813 -0.00053 0.00000 0.00173 0.00173 -0.11640 D7 2.00143 0.00029 0.00000 0.01139 0.01137 2.01280 D8 0.97388 0.00060 0.00000 0.01732 0.01734 0.99122 D9 3.04127 -0.00051 0.00000 0.00294 0.00294 3.04421 D10 -1.12236 0.00031 0.00000 0.01260 0.01258 -1.10978 D11 1.01634 -0.00039 0.00000 -0.00718 -0.00721 1.00914 D12 -1.02873 0.00064 0.00000 0.00822 0.00819 -1.02054 D13 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D14 -1.09657 -0.00103 0.00000 -0.01538 -0.01538 -1.11196 D15 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D16 1.02860 -0.00064 0.00000 -0.00820 -0.00817 1.02043 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D18 1.09646 0.00103 0.00000 0.01541 0.01540 1.11187 D19 -1.01648 0.00039 0.00000 0.00719 0.00722 -1.00926 D20 1.12135 -0.00031 0.00000 -0.01216 -0.01214 1.10921 D21 -2.00186 -0.00029 0.00000 -0.01153 -0.01151 -2.01337 D22 -3.04231 0.00052 0.00000 -0.00247 -0.00248 -3.04479 D23 0.11766 0.00053 0.00000 -0.00185 -0.00185 0.11581 D24 -0.97492 -0.00059 0.00000 -0.01686 -0.01688 -0.99180 D25 2.18506 -0.00058 0.00000 -0.01624 -0.01625 2.16880 D26 -0.01906 -0.00008 0.00000 -0.00238 -0.00238 -0.02143 D27 3.12585 -0.00007 0.00000 -0.00208 -0.00208 3.12377 D28 -3.14156 -0.00007 0.00000 -0.00169 -0.00169 3.13994 D29 0.00335 -0.00006 0.00000 -0.00140 -0.00140 0.00195 Item Value Threshold Converged? Maximum Force 0.028920 0.000450 NO RMS Force 0.006190 0.000300 NO Maximum Displacement 0.100223 0.001800 NO RMS Displacement 0.030207 0.001200 NO Predicted change in Energy=-2.720962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997946 0.224921 -0.146356 2 1 0 3.024535 1.312701 -0.150538 3 1 0 3.925979 -0.275734 -0.408740 4 6 0 1.885917 -0.453909 0.168114 5 1 0 1.901124 -1.545312 0.162018 6 6 0 0.554665 0.168708 0.521532 7 1 0 0.219212 -0.193271 1.503101 8 1 0 0.663752 1.258023 0.598632 9 6 0 -0.554600 -0.168636 -0.521312 10 1 0 -0.663650 -1.257952 -0.598453 11 1 0 -0.219158 0.193378 -1.502875 12 6 0 -1.885868 0.453904 -0.167830 13 1 0 -1.900988 1.545304 -0.161133 14 6 0 -2.998028 -0.225002 0.146026 15 1 0 -3.024714 -1.312781 0.149600 16 1 0 -3.926091 0.275592 0.408421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088113 0.000000 3 H 1.086621 1.844558 0.000000 4 C 1.340265 2.125771 2.127524 0.000000 5 H 2.105193 3.086744 2.457159 1.091526 0.000000 6 C 2.533546 2.803686 3.525434 1.511551 2.209087 7 H 3.258367 3.587801 4.171577 2.151286 2.540737 8 H 2.659092 2.477407 3.742904 2.147032 3.095224 9 C 3.593892 3.891278 4.483272 2.552021 2.897025 10 H 3.976254 4.517920 4.697386 2.781080 2.690531 11 H 3.491547 3.688258 4.312697 2.764512 3.207882 12 C 4.889227 4.984967 5.862421 3.894014 4.294994 13 H 5.073774 4.931024 6.109912 4.294870 4.910437 14 C 6.019936 6.222841 6.946381 4.889357 5.073969 15 H 6.222906 6.601262 7.049776 4.985208 4.931339 16 H 6.946412 7.049769 7.913704 5.862539 6.110060 6 7 8 9 10 6 C 0.000000 7 H 1.098652 0.000000 8 H 1.097476 1.766900 0.000000 9 C 1.559421 2.167404 2.184951 0.000000 10 H 2.184952 2.515854 3.086282 1.097475 0.000000 11 H 2.167402 3.062280 2.515815 1.098654 1.766893 12 C 2.552011 2.764455 2.781121 1.511549 2.147021 13 H 2.896771 3.207424 2.690290 2.209090 3.095237 14 C 3.594112 3.491890 3.976537 2.533547 2.659051 15 H 3.891670 3.688946 4.518345 2.803686 2.477339 16 H 4.483458 4.312968 4.697660 3.525435 3.742869 11 12 13 14 15 11 H 0.000000 12 C 2.151311 0.000000 13 H 2.540969 1.091526 0.000000 14 C 3.258225 1.340268 2.105190 0.000000 15 H 3.587525 2.125772 3.086740 1.088113 0.000000 16 H 4.171470 2.127527 2.457153 1.086621 1.844559 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998453 -0.218299 -0.145948 2 1 0 -3.027422 -1.306016 -0.150633 3 1 0 -3.925435 0.284507 -0.407932 4 6 0 -1.884886 0.457951 0.168640 5 1 0 -1.897706 1.549387 0.163057 6 6 0 -0.554936 -0.167741 0.521529 7 1 0 -0.218517 0.193045 1.503207 8 1 0 -0.666391 -1.256851 0.598139 9 6 0 0.554879 0.167663 -0.521356 10 1 0 0.666298 1.256774 -0.598007 11 1 0 0.218471 -0.193158 -1.503027 12 6 0 1.884845 -0.457951 -0.168403 13 1 0 1.897579 -1.549385 -0.162218 14 6 0 2.998543 0.218373 0.145571 15 1 0 3.027609 1.306090 0.149649 16 1 0 3.925556 -0.284371 0.407566 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8126236 1.3311932 1.3133577 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8387104805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000061 0.000785 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559605402 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001375405 -0.001216211 0.000510104 2 1 -0.000461393 -0.000177067 0.000050564 3 1 -0.000479836 -0.000193964 0.000312857 4 6 -0.000549559 0.001819360 -0.000030793 5 1 0.000739166 0.000000663 -0.000404088 6 6 0.001436508 -0.001214756 -0.002457493 7 1 -0.000008040 0.000179621 0.000691167 8 1 -0.000294866 0.000515487 0.000274947 9 6 -0.001434422 0.001212036 0.002460943 10 1 0.000294586 -0.000515902 -0.000276537 11 1 0.000006617 -0.000177173 -0.000690305 12 6 0.000545325 -0.001820837 0.000030945 13 1 -0.000738785 -0.000000107 0.000400909 14 6 0.001377710 0.001217933 -0.000513771 15 1 0.000461577 0.000176811 -0.000048943 16 1 0.000480817 0.000194106 -0.000310503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002460943 RMS 0.000891873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002934474 RMS 0.000714871 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.72D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6123D-01 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.61D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04077 Eigenvalues --- 0.04078 0.05389 0.05420 0.09265 0.09266 Eigenvalues --- 0.12799 0.12814 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21941 0.21957 Eigenvalues --- 0.22000 0.22093 0.27529 0.31193 0.31462 Eigenvalues --- 0.34745 0.35330 0.35384 0.35425 0.36360 Eigenvalues --- 0.36368 0.36649 0.36681 0.36806 0.37127 Eigenvalues --- 0.62902 0.68081 RFO step: Lambda=-9.78433079D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05272. Iteration 1 RMS(Cart)= 0.00824210 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00003590 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05624 -0.00019 -0.00134 0.00122 -0.00012 2.05612 R2 2.05342 -0.00040 -0.00132 0.00066 -0.00066 2.05276 R3 2.53273 -0.00293 -0.00240 -0.00131 -0.00371 2.52902 R4 2.06269 0.00001 -0.00145 0.00188 0.00043 2.06312 R5 2.85642 -0.00207 -0.00026 -0.00590 -0.00616 2.85025 R6 2.07615 0.00056 -0.00130 0.00316 0.00186 2.07801 R7 2.07393 0.00050 -0.00127 0.00295 0.00169 2.07562 R8 2.94688 -0.00147 -0.00066 -0.00426 -0.00492 2.94196 R9 2.07393 0.00050 -0.00127 0.00296 0.00169 2.07562 R10 2.07616 0.00056 -0.00130 0.00316 0.00186 2.07802 R11 2.85641 -0.00207 -0.00027 -0.00590 -0.00616 2.85025 R12 2.06268 0.00001 -0.00145 0.00189 0.00043 2.06312 R13 2.53274 -0.00293 -0.00240 -0.00132 -0.00372 2.52902 R14 2.05624 -0.00019 -0.00134 0.00122 -0.00012 2.05612 R15 2.05342 -0.00040 -0.00132 0.00066 -0.00066 2.05276 A1 2.02507 0.00060 0.00026 0.00323 0.00349 2.02856 A2 2.12646 -0.00033 -0.00001 -0.00195 -0.00196 2.12450 A3 2.13165 -0.00027 -0.00025 -0.00130 -0.00154 2.13011 A4 2.08698 -0.00065 0.00010 -0.00424 -0.00415 2.08283 A5 2.18581 -0.00040 -0.00039 -0.00119 -0.00159 2.18422 A6 2.01024 0.00104 0.00030 0.00550 0.00580 2.01604 A7 1.91994 -0.00008 -0.00003 -0.00070 -0.00073 1.91921 A8 1.91530 0.00026 0.00021 0.00254 0.00275 1.91805 A9 1.96169 -0.00006 -0.00096 0.00168 0.00072 1.96241 A10 1.86984 -0.00023 0.00053 -0.00417 -0.00363 1.86621 A11 1.88494 0.00018 0.00032 0.00045 0.00077 1.88571 A12 1.90965 -0.00008 0.00000 -0.00013 -0.00013 1.90951 A13 1.90965 -0.00008 -0.00001 -0.00012 -0.00012 1.90952 A14 1.88494 0.00018 0.00032 0.00044 0.00076 1.88570 A15 1.96168 -0.00005 -0.00096 0.00169 0.00073 1.96241 A16 1.86983 -0.00023 0.00053 -0.00416 -0.00363 1.86620 A17 1.91529 0.00026 0.00021 0.00255 0.00276 1.91805 A18 1.91998 -0.00008 -0.00003 -0.00073 -0.00077 1.91921 A19 2.01025 0.00104 0.00030 0.00549 0.00579 2.01604 A20 2.18582 -0.00039 -0.00040 -0.00119 -0.00159 2.18423 A21 2.08697 -0.00065 0.00009 -0.00424 -0.00414 2.08282 A22 2.12646 -0.00033 -0.00001 -0.00194 -0.00196 2.12451 A23 2.13165 -0.00027 -0.00025 -0.00130 -0.00154 2.13011 A24 2.02507 0.00060 0.00026 0.00323 0.00349 2.02856 D1 -3.13994 -0.00002 -0.00007 0.00014 0.00006 -3.13988 D2 0.02144 -0.00011 -0.00014 -0.00385 -0.00399 0.01745 D3 -0.00188 -0.00011 -0.00005 -0.00232 -0.00238 -0.00426 D4 -3.12369 -0.00019 -0.00012 -0.00631 -0.00643 -3.13012 D5 -2.16939 0.00024 -0.00085 0.01873 0.01789 -2.15150 D6 -0.11640 0.00007 -0.00009 0.01476 0.01467 -0.10173 D7 2.01280 0.00011 -0.00060 0.01754 0.01695 2.02975 D8 0.99122 0.00018 -0.00091 0.01499 0.01407 1.00529 D9 3.04421 0.00000 -0.00016 0.01101 0.01085 3.05506 D10 -1.10978 0.00005 -0.00066 0.01380 0.01313 -1.09665 D11 1.00914 -0.00023 0.00038 -0.00426 -0.00388 1.00526 D12 -1.02054 -0.00002 -0.00043 0.00051 0.00008 -1.02046 D13 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D14 -1.11196 -0.00022 0.00081 -0.00475 -0.00393 -1.11589 D15 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D16 1.02043 0.00002 0.00043 -0.00043 0.00000 1.02043 D17 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D18 1.11187 0.00022 -0.00081 0.00479 0.00398 1.11585 D19 -1.00926 0.00023 -0.00038 0.00434 0.00396 -1.00530 D20 1.10921 -0.00005 0.00064 -0.01362 -0.01298 1.09623 D21 -2.01337 -0.00011 0.00061 -0.01740 -0.01680 -2.03018 D22 -3.04479 0.00000 0.00013 -0.01081 -0.01068 -3.05546 D23 0.11581 -0.00006 0.00010 -0.01459 -0.01449 0.10132 D24 -0.99180 -0.00018 0.00089 -0.01480 -0.01390 -1.00570 D25 2.16880 -0.00024 0.00086 -0.01858 -0.01772 2.15108 D26 -0.02143 0.00011 0.00013 0.00391 0.00403 -0.01741 D27 3.12377 0.00019 0.00011 0.00627 0.00637 3.13014 D28 3.13994 0.00003 0.00009 -0.00012 -0.00003 3.13991 D29 0.00195 0.00011 0.00007 0.00224 0.00232 0.00427 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.024582 0.001800 NO RMS Displacement 0.008247 0.001200 NO Predicted change in Energy=-5.856938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996094 0.224545 -0.143847 2 1 0 3.022706 1.312269 -0.141677 3 1 0 3.923849 -0.277852 -0.402421 4 6 0 1.883081 -0.452784 0.161886 5 1 0 1.900630 -1.544322 0.149010 6 6 0 0.556616 0.171415 0.516570 7 1 0 0.226504 -0.183756 1.503526 8 1 0 0.664144 1.262121 0.588757 9 6 0 -0.556566 -0.171405 -0.516381 10 1 0 -0.664086 -1.262111 -0.588594 11 1 0 -0.226455 0.183783 -1.503332 12 6 0 -1.883037 0.452774 -0.161688 13 1 0 -1.900494 1.544308 -0.148402 14 6 0 -2.996165 -0.224572 0.143591 15 1 0 -3.022865 -1.312292 0.141036 16 1 0 -3.923923 0.277812 0.402175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088051 0.000000 3 H 1.086274 1.846220 0.000000 4 C 1.338300 2.122807 2.124565 0.000000 5 H 2.101118 3.082801 2.449782 1.091754 0.000000 6 C 2.527851 2.795789 3.519182 1.508289 2.210255 7 H 3.248257 3.572607 4.160750 2.148632 2.547263 8 H 2.655422 2.469588 3.738934 2.146842 3.098128 9 C 3.594016 3.892670 4.483128 2.547764 2.892310 10 H 3.975533 4.518805 4.696016 2.776021 2.683556 11 H 3.497811 3.699274 4.318580 2.761940 3.200167 12 C 4.884499 4.980507 5.857618 3.886950 4.289646 13 H 5.071328 4.928670 6.108008 4.289534 4.906794 14 C 6.015936 6.218526 6.941725 4.884614 5.071525 15 H 6.218593 6.596755 7.044306 4.980713 4.928966 16 H 6.941730 7.044255 7.908455 5.857714 6.108165 6 7 8 9 10 6 C 0.000000 7 H 1.099637 0.000000 8 H 1.098369 1.766038 0.000000 9 C 1.556819 2.166420 2.183222 0.000000 10 H 2.183231 2.516539 3.085790 1.098369 0.000000 11 H 2.166415 3.062915 2.516508 1.099639 1.766034 12 C 2.547764 2.761933 2.776030 1.508287 2.146839 13 H 2.892129 3.199874 2.683356 2.210254 3.098138 14 C 3.594185 3.498097 3.975712 2.527851 2.655404 15 H 3.892955 3.699781 4.519081 2.795792 2.469558 16 H 4.483262 4.318804 4.696172 3.519181 3.738920 11 12 13 14 15 11 H 0.000000 12 C 2.148634 0.000000 13 H 2.547404 1.091755 0.000000 14 C 3.248138 1.338300 2.101117 0.000000 15 H 3.572408 2.122807 3.082801 1.088051 0.000000 16 H 4.160657 2.124563 2.449778 1.086274 1.846221 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996645 -0.214317 -0.147882 2 1 0 -3.025825 -1.301766 -0.169304 3 1 0 -3.923268 0.295757 -0.395240 4 6 0 -1.881968 0.453596 0.172169 5 1 0 -1.896942 1.545194 0.182983 6 6 0 -0.556900 -0.181275 0.512863 7 1 0 -0.225731 0.151620 1.507202 8 1 0 -0.666987 -1.273034 0.561399 9 6 0 0.556857 0.181253 -0.512712 10 1 0 0.666936 1.273012 -0.561274 11 1 0 0.225688 -0.151660 -1.507046 12 6 0 1.881930 -0.453598 -0.172009 13 1 0 1.896812 -1.545202 -0.182413 14 6 0 2.996722 0.214341 0.147589 15 1 0 3.025990 1.301795 0.168626 16 1 0 3.923349 -0.295719 0.394958 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9280444 1.3338183 1.3151846 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0796006514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010437 0.000154 0.000061 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559678079 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273638 -0.000081946 0.000137017 2 1 -0.000093903 -0.000152093 -0.000037193 3 1 -0.000184035 0.000023514 0.000058835 4 6 -0.000341840 0.000370132 0.000218366 5 1 0.000106046 0.000115694 -0.000196276 6 6 0.000352106 -0.000585788 -0.000908943 7 1 -0.000008538 0.000191462 0.000224512 8 1 -0.000023696 -0.000014028 0.000079398 9 6 -0.000351444 0.000584833 0.000908820 10 1 0.000023573 0.000014236 -0.000079867 11 1 0.000008728 -0.000190636 -0.000224101 12 6 0.000340972 -0.000370255 -0.000217059 13 1 -0.000106280 -0.000115862 0.000194019 14 6 -0.000272859 0.000082259 -0.000135219 15 1 0.000093681 0.000152067 0.000036722 16 1 0.000183850 -0.000023589 -0.000059030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908943 RMS 0.000282934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367450 RMS 0.000136717 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= -7.27D-05 DEPred=-5.86D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 6.0752D-01 1.6730D-01 Trust test= 1.24D+00 RLast= 5.58D-02 DXMaxT set to 3.61D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00501 0.00648 0.01711 0.01714 Eigenvalues --- 0.03161 0.03198 0.03198 0.03222 0.04065 Eigenvalues --- 0.04083 0.05107 0.05415 0.09269 0.09278 Eigenvalues --- 0.12809 0.12911 0.15441 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21808 0.21950 Eigenvalues --- 0.22000 0.22660 0.27541 0.31173 0.31462 Eigenvalues --- 0.34879 0.35330 0.35425 0.35491 0.36368 Eigenvalues --- 0.36377 0.36649 0.36672 0.36806 0.36832 Eigenvalues --- 0.62902 0.69769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.47863829D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33938 -0.33938 Iteration 1 RMS(Cart)= 0.01067783 RMS(Int)= 0.00004081 Iteration 2 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R2 2.05276 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 R3 2.52902 -0.00015 -0.00126 0.00066 -0.00060 2.52842 R4 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R5 2.85025 -0.00037 -0.00209 -0.00051 -0.00260 2.84765 R6 2.07801 0.00014 0.00063 0.00041 0.00104 2.07905 R7 2.07562 -0.00001 0.00057 -0.00016 0.00041 2.07603 R8 2.94196 -0.00025 -0.00167 -0.00034 -0.00201 2.93995 R9 2.07562 -0.00001 0.00057 -0.00016 0.00041 2.07603 R10 2.07802 0.00014 0.00063 0.00041 0.00104 2.07906 R11 2.85025 -0.00037 -0.00209 -0.00051 -0.00260 2.84765 R12 2.06312 -0.00011 0.00015 -0.00029 -0.00015 2.06297 R13 2.52902 -0.00015 -0.00126 0.00066 -0.00061 2.52841 R14 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R15 2.05276 -0.00018 -0.00022 -0.00038 -0.00060 2.05216 A1 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 A2 2.12450 -0.00006 -0.00067 -0.00016 -0.00083 2.12368 A3 2.13011 -0.00004 -0.00052 -0.00005 -0.00058 2.12953 A4 2.08283 -0.00023 -0.00141 -0.00113 -0.00254 2.08029 A5 2.18422 0.00015 -0.00054 0.00124 0.00070 2.18492 A6 2.01604 0.00009 0.00197 -0.00011 0.00185 2.01789 A7 1.91921 -0.00006 -0.00025 0.00035 0.00009 1.91930 A8 1.91805 -0.00013 0.00093 -0.00116 -0.00023 1.91782 A9 1.96241 0.00034 0.00024 0.00280 0.00304 1.96545 A10 1.86621 -0.00006 -0.00123 -0.00223 -0.00347 1.86275 A11 1.88571 -0.00007 0.00026 -0.00017 0.00008 1.88579 A12 1.90951 -0.00004 -0.00005 0.00019 0.00014 1.90965 A13 1.90952 -0.00004 -0.00004 0.00018 0.00014 1.90966 A14 1.88570 -0.00007 0.00026 -0.00017 0.00009 1.88579 A15 1.96241 0.00034 0.00025 0.00280 0.00304 1.96546 A16 1.86620 -0.00006 -0.00123 -0.00223 -0.00346 1.86274 A17 1.91805 -0.00013 0.00094 -0.00116 -0.00023 1.91782 A18 1.91921 -0.00006 -0.00026 0.00035 0.00009 1.91930 A19 2.01604 0.00009 0.00196 -0.00012 0.00185 2.01788 A20 2.18423 0.00015 -0.00054 0.00124 0.00070 2.18493 A21 2.08282 -0.00023 -0.00141 -0.00113 -0.00253 2.08029 A22 2.12451 -0.00006 -0.00066 -0.00016 -0.00083 2.12368 A23 2.13011 -0.00004 -0.00052 -0.00005 -0.00058 2.12953 A24 2.02856 0.00010 0.00119 0.00023 0.00141 2.02997 D1 -3.13988 -0.00005 0.00002 -0.00204 -0.00202 3.14129 D2 0.01745 -0.00005 -0.00135 -0.00168 -0.00303 0.01442 D3 -0.00426 0.00000 -0.00081 0.00029 -0.00052 -0.00478 D4 -3.13012 -0.00001 -0.00218 0.00064 -0.00154 -3.13165 D5 -2.15150 0.00018 0.00607 0.01620 0.02227 -2.12923 D6 -0.10173 -0.00001 0.00498 0.01299 0.01797 -0.08376 D7 2.02975 0.00009 0.00575 0.01432 0.02008 2.04983 D8 1.00529 0.00018 0.00478 0.01655 0.02132 1.02661 D9 3.05506 -0.00001 0.00368 0.01334 0.01702 3.07208 D10 -1.09665 0.00009 0.00446 0.01467 0.01913 -1.07752 D11 1.00526 -0.00005 -0.00132 -0.00055 -0.00187 1.00339 D12 -1.02046 0.00009 0.00003 0.00209 0.00212 -1.01834 D13 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 D14 -1.11589 -0.00013 -0.00134 -0.00265 -0.00398 -1.11987 D15 3.14158 0.00000 0.00001 0.00000 0.00001 3.14158 D16 1.02043 -0.00009 0.00000 -0.00210 -0.00210 1.01833 D17 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D18 1.11585 0.00013 0.00135 0.00265 0.00400 1.11985 D19 -1.00530 0.00005 0.00134 0.00055 0.00189 -1.00341 D20 1.09623 -0.00008 -0.00441 -0.01450 -0.01891 1.07732 D21 -2.03018 -0.00009 -0.00570 -0.01418 -0.01988 -2.05006 D22 -3.05546 0.00001 -0.00362 -0.01318 -0.01680 -3.07226 D23 0.10132 0.00001 -0.00492 -0.01285 -0.01777 0.08355 D24 -1.00570 -0.00017 -0.00472 -0.01638 -0.02110 -1.02680 D25 2.15108 -0.00018 -0.00601 -0.01606 -0.02208 2.12900 D26 -0.01741 0.00005 0.00137 0.00167 0.00303 -0.01438 D27 3.13014 0.00001 0.00216 -0.00061 0.00155 3.13169 D28 3.13991 0.00005 -0.00001 0.00199 0.00199 -3.14129 D29 0.00427 0.00000 0.00079 -0.00028 0.00051 0.00478 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.030145 0.001800 NO RMS Displacement 0.010673 0.001200 NO Predicted change in Energy=-1.571378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001027 0.225001 -0.139478 2 1 0 3.030633 1.312388 -0.129638 3 1 0 3.927429 -0.279387 -0.397682 4 6 0 1.884260 -0.450179 0.155740 5 1 0 1.900143 -1.541505 0.133057 6 6 0 0.559911 0.174879 0.510971 7 1 0 0.235528 -0.170873 1.503767 8 1 0 0.667262 1.266289 0.575743 9 6 0 -0.559880 -0.174884 -0.510845 10 1 0 -0.667228 -1.266293 -0.575633 11 1 0 -0.235495 0.170879 -1.503639 12 6 0 -1.884233 0.450166 -0.155618 13 1 0 -1.900068 1.541489 -0.132750 14 6 0 -3.001065 -0.225014 0.139352 15 1 0 -3.030720 -1.312397 0.129326 16 1 0 -3.927473 0.279374 0.397533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087834 0.000000 3 H 1.085954 1.846575 0.000000 4 C 1.337980 2.121852 2.123672 0.000000 5 H 2.099229 3.080864 2.446326 1.091677 0.000000 6 C 2.526785 2.794418 3.517411 1.506913 2.210207 7 H 3.241135 3.560995 4.154204 2.147908 2.555078 8 H 2.653729 2.466821 3.737025 2.145635 3.098334 9 C 3.602482 3.905007 4.489951 2.548322 2.886863 10 H 3.983753 4.530197 4.702820 2.776876 2.677570 11 H 3.512683 3.722702 4.330798 2.762719 3.189355 12 C 4.890473 4.989991 5.862274 3.887044 4.286210 13 H 5.074831 4.936021 6.111096 4.286153 4.900725 14 C 6.025394 6.230357 6.949488 4.890539 5.074942 15 H 6.230395 6.610338 7.054125 4.990105 4.936185 16 H 6.949493 7.054096 7.914801 5.862334 6.111192 6 7 8 9 10 6 C 0.000000 7 H 1.100187 0.000000 8 H 1.098588 1.764386 0.000000 9 C 1.555755 2.165953 2.182551 0.000000 10 H 2.182558 2.517702 3.085531 1.098588 0.000000 11 H 2.165950 3.063192 2.517682 1.100189 1.764384 12 C 2.548326 2.762723 2.776882 1.506913 2.145634 13 H 2.886780 3.189222 2.677476 2.210203 3.098335 14 C 3.602578 3.512847 3.983848 2.526788 2.653727 15 H 3.905160 3.722975 4.530340 2.794425 2.466818 16 H 4.490034 4.330942 4.702909 3.517413 3.737023 11 12 13 14 15 11 H 0.000000 12 C 2.147905 0.000000 13 H 2.555134 1.091677 0.000000 14 C 3.241069 1.337979 2.099230 0.000000 15 H 3.560894 2.121852 3.080864 1.087834 0.000000 16 H 4.154146 2.123671 2.446325 1.085954 1.846575 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001704 -0.208942 -0.149504 2 1 0 -3.034684 -1.295506 -0.190414 3 1 0 -3.926527 0.309817 -0.383785 4 6 0 -1.882856 0.448260 0.176773 5 1 0 -1.895351 1.539499 0.205043 6 6 0 -0.560465 -0.196799 0.502299 7 1 0 -0.235042 0.101239 1.510111 8 1 0 -0.671205 -1.289705 0.516082 9 6 0 0.560439 0.196791 -0.502209 10 1 0 0.671176 1.289696 -0.516009 11 1 0 0.235014 -0.101259 -1.510019 12 6 0 1.882835 -0.448260 -0.176687 13 1 0 1.895282 -1.539505 -0.204771 14 6 0 3.001748 0.208952 0.149344 15 1 0 3.034778 1.295522 0.190068 16 1 0 3.926578 -0.309805 0.383601 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0752973 1.3310005 1.3116139 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0764754344 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012361 0.000186 0.000222 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559698344 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227281 0.000195251 0.000016642 2 1 0.000062319 -0.000007270 -0.000031516 3 1 0.000030219 0.000024623 0.000024614 4 6 0.000008895 -0.000223942 -0.000074132 5 1 -0.000119508 0.000009491 -0.000031316 6 6 -0.000334581 0.000083783 0.000088186 7 1 0.000051895 0.000026740 -0.000010268 8 1 0.000030921 -0.000050055 -0.000058095 9 6 0.000334478 -0.000084294 -0.000088237 10 1 -0.000030821 0.000050006 0.000058075 11 1 -0.000051848 -0.000026612 0.000010849 12 6 -0.000008510 0.000224946 0.000072771 13 1 0.000119098 -0.000009725 0.000031077 14 6 -0.000227320 -0.000195499 -0.000015592 15 1 -0.000062358 0.000007220 0.000031261 16 1 -0.000030160 -0.000024662 -0.000024319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334581 RMS 0.000112802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372556 RMS 0.000085701 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= -2.03D-05 DEPred=-1.57D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 6.0752D-01 2.0756D-01 Trust test= 1.29D+00 RLast= 6.92D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00300 0.00648 0.01708 0.01710 Eigenvalues --- 0.03144 0.03198 0.03198 0.03230 0.04040 Eigenvalues --- 0.04061 0.05406 0.05433 0.09275 0.09311 Eigenvalues --- 0.12831 0.12932 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17048 0.21946 0.22000 Eigenvalues --- 0.22031 0.22461 0.27402 0.31462 0.33457 Eigenvalues --- 0.35249 0.35330 0.35425 0.35888 0.36368 Eigenvalues --- 0.36505 0.36649 0.36774 0.36806 0.37784 Eigenvalues --- 0.62902 0.71766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08953207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45768 -0.54369 0.08602 Iteration 1 RMS(Cart)= 0.00835027 RMS(Int)= 0.00002319 Iteration 2 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R2 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 R3 2.52842 0.00037 0.00004 0.00034 0.00038 2.52880 R4 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R5 2.84765 0.00021 -0.00066 0.00043 -0.00023 2.84742 R6 2.07905 -0.00003 0.00032 0.00000 0.00032 2.07937 R7 2.07603 -0.00005 0.00004 0.00008 0.00012 2.07615 R8 2.93995 -0.00007 -0.00050 -0.00076 -0.00126 2.93869 R9 2.07603 -0.00005 0.00004 0.00008 0.00012 2.07615 R10 2.07906 -0.00003 0.00032 0.00000 0.00031 2.07937 R11 2.84765 0.00021 -0.00066 0.00043 -0.00023 2.84742 R12 2.06297 -0.00001 -0.00010 0.00015 0.00005 2.06302 R13 2.52841 0.00037 0.00004 0.00034 0.00038 2.52880 R14 2.05571 -0.00001 -0.00018 0.00013 -0.00005 2.05566 R15 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05206 A1 2.02997 -0.00007 0.00035 -0.00031 0.00003 2.03000 A2 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12393 A3 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12924 A4 2.08029 0.00007 -0.00080 0.00064 -0.00017 2.08012 A5 2.18492 0.00007 0.00046 -0.00005 0.00041 2.18533 A6 2.01789 -0.00015 0.00035 -0.00056 -0.00021 2.01768 A7 1.91930 -0.00002 0.00011 -0.00045 -0.00035 1.91895 A8 1.91782 -0.00004 -0.00034 0.00011 -0.00023 1.91759 A9 1.96545 0.00001 0.00133 -0.00070 0.00063 1.96608 A10 1.86275 0.00001 -0.00127 0.00055 -0.00072 1.86203 A11 1.88579 0.00000 -0.00003 0.00029 0.00026 1.88606 A12 1.90965 0.00002 0.00008 0.00027 0.00035 1.91000 A13 1.90966 0.00002 0.00007 0.00027 0.00034 1.91000 A14 1.88579 0.00001 -0.00003 0.00029 0.00027 1.88606 A15 1.96546 0.00001 0.00133 -0.00070 0.00063 1.96608 A16 1.86274 0.00001 -0.00127 0.00056 -0.00072 1.86202 A17 1.91782 -0.00004 -0.00034 0.00011 -0.00023 1.91759 A18 1.91930 -0.00002 0.00011 -0.00045 -0.00035 1.91894 A19 2.01788 -0.00015 0.00035 -0.00056 -0.00021 2.01767 A20 2.18493 0.00007 0.00046 -0.00005 0.00040 2.18533 A21 2.08029 0.00007 -0.00080 0.00064 -0.00017 2.08013 A22 2.12368 0.00007 -0.00021 0.00047 0.00026 2.12394 A23 2.12953 0.00000 -0.00013 -0.00016 -0.00029 2.12924 A24 2.02997 -0.00007 0.00035 -0.00031 0.00003 2.03000 D1 3.14129 0.00000 -0.00093 0.00112 0.00019 3.14148 D2 0.01442 -0.00002 -0.00104 -0.00148 -0.00253 0.01189 D3 -0.00478 -0.00002 -0.00003 -0.00052 -0.00055 -0.00533 D4 -3.13165 -0.00004 -0.00015 -0.00312 -0.00327 -3.13492 D5 -2.12923 0.00006 0.00865 0.00809 0.01675 -2.11248 D6 -0.08376 0.00005 0.00696 0.00856 0.01553 -0.06823 D7 2.04983 0.00006 0.00773 0.00851 0.01624 2.06606 D8 1.02661 0.00004 0.00855 0.00557 0.01412 1.04073 D9 3.07208 0.00002 0.00686 0.00603 0.01289 3.08497 D10 -1.07752 0.00004 0.00763 0.00598 0.01360 -1.06391 D11 1.00339 0.00002 -0.00052 0.00015 -0.00037 1.00302 D12 -1.01834 -0.00001 0.00096 -0.00081 0.00015 -1.01819 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 -1.11987 0.00003 -0.00148 0.00097 -0.00051 -1.12039 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 1.01833 0.00001 -0.00096 0.00082 -0.00014 1.01819 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 1.11985 -0.00003 0.00149 -0.00096 0.00053 1.12038 D19 -1.00341 -0.00002 0.00052 -0.00014 0.00039 -1.00302 D20 1.07732 -0.00004 -0.00754 -0.00593 -0.01347 1.06385 D21 -2.05006 -0.00006 -0.00765 -0.00842 -0.01607 -2.06613 D22 -3.07226 -0.00002 -0.00677 -0.00599 -0.01277 -3.08503 D23 0.08355 -0.00005 -0.00689 -0.00848 -0.01537 0.06818 D24 -1.02680 -0.00004 -0.00846 -0.00552 -0.01399 -1.04079 D25 2.12900 -0.00006 -0.00858 -0.00801 -0.01659 2.11242 D26 -0.01438 0.00002 0.00104 0.00146 0.00251 -0.01187 D27 3.13169 0.00004 0.00016 0.00307 0.00324 3.13493 D28 -3.14129 0.00000 0.00091 -0.00109 -0.00018 -3.14147 D29 0.00478 0.00002 0.00003 0.00052 0.00055 0.00533 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.022397 0.001800 NO RMS Displacement 0.008347 0.001200 NO Predicted change in Energy=-4.193404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005230 0.225609 -0.136741 2 1 0 3.038242 1.312794 -0.120395 3 1 0 3.931140 -0.280232 -0.393657 4 6 0 1.885192 -0.448126 0.150189 5 1 0 1.898202 -1.539366 0.121205 6 6 0 0.561957 0.178061 0.507059 7 1 0 0.242476 -0.161716 1.503686 8 1 0 0.669165 1.269915 0.565380 9 6 0 -0.561945 -0.178074 -0.507001 10 1 0 -0.669153 -1.269928 -0.565326 11 1 0 -0.242462 0.161706 -1.503626 12 6 0 -1.885181 0.448116 -0.150139 13 1 0 -1.898172 1.539354 -0.121102 14 6 0 -3.005241 -0.225614 0.136718 15 1 0 -3.038269 -1.312798 0.120328 16 1 0 -3.931150 0.280231 0.393630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087808 0.000000 3 H 1.085906 1.846529 0.000000 4 C 1.338183 2.122164 2.123643 0.000000 5 H 2.099330 3.081051 2.446087 1.091702 0.000000 6 C 2.527117 2.795229 3.517488 1.506791 2.209975 7 H 3.236330 3.553607 4.149723 2.147673 2.559414 8 H 2.653441 2.466708 3.736735 2.145407 3.098368 9 C 3.608987 3.915801 4.495675 2.548196 2.880986 10 H 3.990164 4.540176 4.708680 2.777048 2.671186 11 H 3.524197 3.741839 4.341232 2.762954 3.180592 12 C 4.895489 4.998865 5.866804 3.887050 4.282254 13 H 5.076369 4.941610 6.112778 4.282233 4.893841 14 C 6.033585 6.241514 6.956843 4.895511 5.076409 15 H 6.241527 6.623871 7.064208 4.998902 4.941668 16 H 6.956842 7.064194 7.921461 5.866822 6.112814 6 7 8 9 10 6 C 0.000000 7 H 1.100355 0.000000 8 H 1.098654 1.764100 0.000000 9 C 1.555090 2.165692 2.182270 0.000000 10 H 2.182273 2.517937 3.085513 1.098654 0.000000 11 H 2.165691 3.063281 2.517931 1.100355 1.764100 12 C 2.548200 2.762962 2.777050 1.506791 2.145408 13 H 2.880962 3.180558 2.671156 2.209973 3.098368 14 C 3.609017 3.524251 3.990190 2.527119 2.653443 15 H 3.915846 3.741919 4.540214 2.795232 2.466712 16 H 4.495700 4.341278 4.708702 3.517488 3.736738 11 12 13 14 15 11 H 0.000000 12 C 2.147669 0.000000 13 H 2.559426 1.091702 0.000000 14 C 3.236308 1.338182 2.099330 0.000000 15 H 3.553579 2.122164 3.081052 1.087808 0.000000 16 H 4.149704 2.123642 2.446087 1.085906 1.846529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006060 -0.204828 -0.150491 2 1 0 -3.043207 -1.290639 -0.204900 3 1 0 -3.930032 0.320168 -0.373754 4 6 0 -1.883477 0.444557 0.179419 5 1 0 -1.892336 1.535412 0.221492 6 6 0 -0.562644 -0.208540 0.494509 7 1 0 -0.241903 0.064464 1.511059 8 1 0 -0.674005 -1.301461 0.481697 9 6 0 0.562635 0.208542 -0.494478 10 1 0 0.673997 1.301462 -0.481670 11 1 0 0.241894 -0.064465 -1.511028 12 6 0 1.883470 -0.444556 -0.179397 13 1 0 1.892310 -1.535414 -0.221416 14 6 0 3.006075 0.204827 0.150440 15 1 0 3.043238 1.290640 0.204806 16 1 0 3.930046 -0.320173 0.373698 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1791160 1.3285990 1.3085718 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0329653466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.009094 0.000103 0.000211 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559704240 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009755 0.000061476 0.000068592 2 1 0.000042611 0.000000638 -0.000029505 3 1 0.000048561 0.000016801 -0.000032992 4 6 0.000280586 -0.000156012 -0.000040343 5 1 -0.000105398 0.000013530 -0.000012948 6 6 -0.000307066 0.000199161 0.000230254 7 1 0.000061946 -0.000016226 -0.000061050 8 1 0.000027705 -0.000067009 -0.000058847 9 6 0.000306527 -0.000199090 -0.000231026 10 1 -0.000027721 0.000067071 0.000058924 11 1 -0.000061625 0.000016047 0.000061238 12 6 -0.000279667 0.000156530 0.000040680 13 1 0.000105078 -0.000013693 0.000012615 14 6 0.000009559 -0.000061803 -0.000067381 15 1 -0.000042682 -0.000000609 0.000029047 16 1 -0.000048661 -0.000016813 0.000032741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307066 RMS 0.000118038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263104 RMS 0.000062088 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= -5.90D-06 DEPred=-4.19D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 6.0752D-01 1.5549D-01 Trust test= 1.41D+00 RLast= 5.18D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00214 0.00230 0.00648 0.01708 0.01759 Eigenvalues --- 0.03146 0.03198 0.03198 0.03308 0.04034 Eigenvalues --- 0.04055 0.05403 0.05607 0.09247 0.09320 Eigenvalues --- 0.12836 0.12967 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16783 0.21945 0.22000 Eigenvalues --- 0.22026 0.22785 0.27644 0.31462 0.33728 Eigenvalues --- 0.35330 0.35353 0.35425 0.36103 0.36368 Eigenvalues --- 0.36561 0.36649 0.36806 0.36986 0.37781 Eigenvalues --- 0.62902 0.68433 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.21422275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41997 -0.41160 -0.09094 0.08257 Iteration 1 RMS(Cart)= 0.00381985 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R2 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 R3 2.52880 0.00011 0.00046 -0.00036 0.00010 2.52890 R4 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06299 R5 2.84742 0.00026 0.00039 0.00040 0.00079 2.84821 R6 2.07937 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R7 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R8 2.93869 0.00008 -0.00014 0.00005 -0.00009 2.93861 R9 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R10 2.07937 -0.00007 -0.00001 -0.00010 -0.00011 2.07926 R11 2.84742 0.00026 0.00039 0.00040 0.00079 2.84821 R12 2.06302 -0.00001 -0.00002 -0.00001 -0.00002 2.06299 R13 2.52880 0.00011 0.00046 -0.00036 0.00010 2.52890 R14 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R15 2.05206 0.00004 0.00001 0.00009 0.00010 2.05217 A1 2.03000 -0.00006 -0.00026 -0.00007 -0.00034 2.02966 A2 2.12393 0.00004 0.00026 0.00002 0.00029 2.12422 A3 2.12924 0.00002 0.00000 0.00006 0.00006 2.12929 A4 2.08012 0.00009 0.00025 0.00028 0.00054 2.08066 A5 2.18533 0.00003 0.00031 -0.00014 0.00017 2.18550 A6 2.01768 -0.00012 -0.00055 -0.00016 -0.00071 2.01697 A7 1.91895 -0.00003 -0.00008 -0.00053 -0.00061 1.91834 A8 1.91759 -0.00002 -0.00033 0.00006 -0.00027 1.91732 A9 1.96608 0.00000 0.00023 -0.00023 0.00000 1.96608 A10 1.86203 0.00003 -0.00003 0.00041 0.00037 1.86240 A11 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A12 1.91000 0.00001 0.00016 0.00005 0.00021 1.91021 A13 1.91000 0.00001 0.00015 0.00005 0.00021 1.91021 A14 1.88606 0.00002 0.00005 0.00028 0.00033 1.88639 A15 1.96608 0.00000 0.00023 -0.00023 0.00000 1.96608 A16 1.86202 0.00003 -0.00003 0.00041 0.00038 1.86240 A17 1.91759 -0.00002 -0.00033 0.00005 -0.00027 1.91732 A18 1.91894 -0.00003 -0.00008 -0.00052 -0.00060 1.91834 A19 2.01767 -0.00012 -0.00055 -0.00015 -0.00071 2.01697 A20 2.18533 0.00003 0.00031 -0.00014 0.00017 2.18550 A21 2.08013 0.00009 0.00025 0.00028 0.00053 2.08066 A22 2.12394 0.00004 0.00026 0.00002 0.00029 2.12422 A23 2.12924 0.00002 0.00000 0.00006 0.00006 2.12929 A24 2.03000 -0.00006 -0.00026 -0.00007 -0.00034 2.02966 D1 3.14148 -0.00002 0.00006 -0.00114 -0.00108 3.14040 D2 0.01189 -0.00001 -0.00076 -0.00010 -0.00086 0.01102 D3 -0.00533 0.00001 -0.00004 0.00009 0.00005 -0.00528 D4 -3.13492 0.00002 -0.00086 0.00113 0.00027 -3.13465 D5 -2.11248 0.00001 0.00574 0.00123 0.00698 -2.10550 D6 -0.06823 0.00001 0.00546 0.00145 0.00691 -0.06132 D7 2.06606 0.00001 0.00559 0.00140 0.00698 2.07305 D8 1.04073 0.00002 0.00494 0.00224 0.00718 1.04791 D9 3.08497 0.00002 0.00466 0.00245 0.00712 3.09209 D10 -1.06391 0.00002 0.00479 0.00240 0.00719 -1.05672 D11 1.00302 0.00002 0.00015 0.00005 0.00020 1.00322 D12 -1.01819 -0.00003 0.00008 -0.00061 -0.00054 -1.01872 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.12039 0.00005 0.00008 0.00066 0.00074 -1.11965 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01819 0.00003 -0.00008 0.00061 0.00054 1.01872 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.12038 -0.00005 -0.00007 -0.00066 -0.00073 1.11965 D19 -1.00302 -0.00002 -0.00015 -0.00005 -0.00020 -1.00322 D20 1.06385 -0.00002 -0.00474 -0.00238 -0.00712 1.05673 D21 -2.06613 -0.00001 -0.00553 -0.00139 -0.00692 -2.07304 D22 -3.08503 -0.00002 -0.00462 -0.00243 -0.00705 -3.09208 D23 0.06818 -0.00001 -0.00541 -0.00145 -0.00685 0.06133 D24 -1.04079 -0.00002 -0.00490 -0.00221 -0.00712 -1.04790 D25 2.11242 -0.00001 -0.00569 -0.00123 -0.00691 2.10550 D26 -0.01187 0.00001 0.00075 0.00010 0.00085 -0.01102 D27 3.13493 -0.00002 0.00085 -0.00111 -0.00027 3.13466 D28 -3.14147 0.00002 -0.00006 0.00112 0.00106 -3.14040 D29 0.00533 -0.00001 0.00004 -0.00009 -0.00005 0.00528 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010167 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy=-1.065193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007372 0.225872 -0.135077 2 1 0 3.042031 1.312957 -0.116096 3 1 0 3.932887 -0.280464 -0.392676 4 6 0 1.885949 -0.447170 0.148301 5 1 0 1.896797 -1.538323 0.115825 6 6 0 0.562695 0.179745 0.505591 7 1 0 0.245531 -0.157596 1.503719 8 1 0 0.669890 1.271694 0.560548 9 6 0 -0.562690 -0.179753 -0.505564 10 1 0 -0.669885 -1.271702 -0.560520 11 1 0 -0.245526 0.157588 -1.503692 12 6 0 -1.885945 0.447162 -0.148274 13 1 0 -1.896794 1.538314 -0.115807 14 6 0 -3.007368 -0.225880 0.135105 15 1 0 -3.042027 -1.312966 0.116127 16 1 0 -3.932884 0.280455 0.392697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087803 0.000000 3 H 1.085960 1.846377 0.000000 4 C 1.338238 2.122376 2.123771 0.000000 5 H 2.099693 3.081419 2.446722 1.091689 0.000000 6 C 2.527654 2.796028 3.518078 1.507209 2.209864 7 H 3.234265 3.550597 4.148253 2.147552 2.561119 8 H 2.653575 2.467104 3.736974 2.145516 3.098269 9 C 3.612082 3.920955 4.498122 2.548506 2.877658 10 H 3.993238 4.544920 4.711288 2.777511 2.667655 11 H 3.529748 3.750778 4.345732 2.763693 3.176239 12 C 4.898336 5.003557 5.869240 3.887797 4.280307 13 H 5.076783 4.943965 6.113084 4.280309 4.889855 14 C 6.037730 6.247108 6.960508 4.898336 5.076781 15 H 6.247107 6.630623 7.069255 5.003556 4.943962 16 H 6.960509 7.069256 7.924759 5.869241 6.113084 6 7 8 9 10 6 C 0.000000 7 H 1.100295 0.000000 8 H 1.098574 1.764234 0.000000 9 C 1.555045 2.165855 2.182326 0.000000 10 H 2.182325 2.517995 3.085556 1.098574 0.000000 11 H 2.165856 3.063494 2.517996 1.100296 1.764235 12 C 2.548507 2.763693 2.777512 1.507209 2.145516 13 H 2.877661 3.176245 2.667660 2.209864 3.098269 14 C 3.612083 3.529747 3.993239 2.527654 2.653576 15 H 3.920954 3.750776 4.544920 2.796029 2.467105 16 H 4.498124 4.345735 4.711291 3.518078 3.736975 11 12 13 14 15 11 H 0.000000 12 C 2.147552 0.000000 13 H 2.561116 1.091690 0.000000 14 C 3.234265 1.338238 2.099694 0.000000 15 H 3.550599 2.122376 3.081420 1.087803 0.000000 16 H 4.148252 2.123771 2.446722 1.085960 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008260 -0.202937 -0.150786 2 1 0 -3.047420 -1.288344 -0.211395 3 1 0 -3.931633 0.324716 -0.370499 4 6 0 -1.884101 0.442918 0.180905 5 1 0 -1.890428 1.533557 0.228361 6 6 0 -0.563506 -0.213931 0.491158 7 1 0 -0.245095 0.048154 1.511244 8 1 0 -0.675228 -1.306522 0.466082 9 6 0 0.563506 0.213931 -0.491157 10 1 0 0.675227 1.306521 -0.466082 11 1 0 0.245095 -0.048154 -1.511244 12 6 0 1.884102 -0.442918 -0.180906 13 1 0 1.890430 -1.533557 -0.228370 14 6 0 3.008259 0.202937 0.150787 15 1 0 3.047420 1.288344 0.211399 16 1 0 3.931634 -0.324716 0.370494 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2199293 1.3272710 1.3069760 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9945121674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\anti2_opt631_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004070 0.000043 0.000100 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559705592 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047286 -0.000009753 -0.000003753 2 1 0.000013200 0.000001189 0.000005247 3 1 0.000017665 0.000009193 0.000005557 4 6 0.000103664 -0.000025942 -0.000064316 5 1 -0.000026748 0.000005053 0.000017419 6 6 -0.000096914 0.000064795 0.000093076 7 1 0.000003902 -0.000006176 -0.000020195 8 1 0.000008936 -0.000023644 -0.000017700 9 6 0.000096882 -0.000064845 -0.000092966 10 1 -0.000008934 0.000023617 0.000017709 11 1 -0.000003944 0.000006161 0.000020267 12 6 -0.000103551 0.000026132 0.000063844 13 1 0.000026729 -0.000005096 -0.000017200 14 6 0.000047172 0.000009700 0.000003565 15 1 -0.000013153 -0.000001197 -0.000005150 16 1 -0.000017619 -0.000009188 -0.000005406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103664 RMS 0.000042418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071147 RMS 0.000017611 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= -1.35D-06 DEPred=-1.07D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 6.0752D-01 7.3689D-02 Trust test= 1.27D+00 RLast= 2.46D-02 DXMaxT set to 3.61D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00216 0.00230 0.00648 0.01709 0.01792 Eigenvalues --- 0.03152 0.03198 0.03198 0.03396 0.04035 Eigenvalues --- 0.04063 0.05184 0.05403 0.09261 0.09320 Eigenvalues --- 0.12836 0.13009 0.14870 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16035 0.21938 0.21946 Eigenvalues --- 0.22000 0.22901 0.27690 0.29715 0.31462 Eigenvalues --- 0.35046 0.35330 0.35425 0.35498 0.36368 Eigenvalues --- 0.36452 0.36649 0.36723 0.36806 0.37839 Eigenvalues --- 0.62902 0.69408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.21032244D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06365 0.03257 -0.19148 0.10318 -0.00791 Iteration 1 RMS(Cart)= 0.00019873 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R2 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 R3 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R4 2.06299 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R5 2.84821 0.00007 0.00023 0.00009 0.00032 2.84853 R6 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R7 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R8 2.93861 0.00000 0.00003 -0.00001 0.00002 2.93863 R9 2.07600 -0.00002 -0.00002 -0.00007 -0.00009 2.07591 R10 2.07926 -0.00002 -0.00006 -0.00002 -0.00008 2.07918 R11 2.84821 0.00007 0.00023 0.00009 0.00032 2.84853 R12 2.06299 -0.00001 0.00002 -0.00004 -0.00002 2.06297 R13 2.52890 -0.00001 0.00007 -0.00012 -0.00004 2.52886 R14 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05565 R15 2.05217 0.00001 0.00005 -0.00001 0.00004 2.05221 A1 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02951 A2 2.12422 0.00000 0.00011 -0.00006 0.00005 2.12427 A3 2.12929 0.00001 0.00002 0.00009 0.00010 2.12940 A4 2.08066 0.00003 0.00023 0.00004 0.00026 2.08092 A5 2.18550 0.00000 -0.00003 0.00002 -0.00001 2.18549 A6 2.01697 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A7 1.91834 0.00001 -0.00009 0.00009 0.00000 1.91834 A8 1.91732 0.00000 0.00000 -0.00011 -0.00010 1.91721 A9 1.96608 -0.00003 -0.00022 0.00002 -0.00020 1.96588 A10 1.86240 0.00001 0.00026 0.00000 0.00026 1.86266 A11 1.88639 0.00000 0.00004 0.00001 0.00006 1.88644 A12 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A13 1.91021 0.00001 0.00003 -0.00001 0.00002 1.91023 A14 1.88639 0.00000 0.00004 0.00001 0.00006 1.88644 A15 1.96608 -0.00003 -0.00022 0.00002 -0.00020 1.96588 A16 1.86240 0.00001 0.00026 0.00000 0.00026 1.86266 A17 1.91732 0.00000 0.00000 -0.00011 -0.00010 1.91721 A18 1.91834 0.00001 -0.00009 0.00009 0.00000 1.91834 A19 2.01697 -0.00003 -0.00020 -0.00006 -0.00025 2.01671 A20 2.18550 0.00000 -0.00003 0.00002 -0.00001 2.18549 A21 2.08066 0.00003 0.00023 0.00004 0.00026 2.08092 A22 2.12422 0.00000 0.00011 -0.00006 0.00005 2.12427 A23 2.12929 0.00001 0.00002 0.00009 0.00010 2.12940 A24 2.02966 -0.00002 -0.00013 -0.00003 -0.00015 2.02951 D1 3.14040 0.00001 0.00014 0.00023 0.00037 3.14077 D2 0.01102 0.00000 -0.00004 0.00005 0.00001 0.01104 D3 -0.00528 0.00000 -0.00002 0.00001 0.00000 -0.00528 D4 -3.13465 -0.00001 -0.00020 -0.00016 -0.00036 -3.13502 D5 -2.10550 0.00000 0.00008 0.00018 0.00025 -2.10525 D6 -0.06132 0.00001 0.00034 0.00017 0.00051 -0.06082 D7 2.07305 0.00000 0.00023 0.00009 0.00032 2.07337 D8 1.04791 -0.00001 -0.00011 0.00001 -0.00010 1.04782 D9 3.09209 0.00000 0.00016 0.00000 0.00016 3.09225 D10 -1.05672 0.00000 0.00005 -0.00008 -0.00003 -1.05676 D11 1.00322 0.00001 0.00012 0.00013 0.00026 1.00348 D12 -1.01872 0.00000 -0.00022 0.00013 -0.00009 -1.01882 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.11965 0.00001 0.00035 0.00000 0.00035 -1.11930 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01872 0.00000 0.00022 -0.00013 0.00009 1.01882 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.11965 -0.00001 -0.00034 0.00000 -0.00035 1.11930 D19 -1.00322 -0.00001 -0.00012 -0.00013 -0.00026 -1.00348 D20 1.05673 0.00000 -0.00005 0.00008 0.00003 1.05676 D21 -2.07304 0.00000 -0.00023 -0.00009 -0.00032 -2.07336 D22 -3.09208 0.00000 -0.00016 0.00000 -0.00016 -3.09224 D23 0.06133 -0.00001 -0.00034 -0.00017 -0.00051 0.06082 D24 -1.04790 0.00001 0.00010 -0.00001 0.00009 -1.04781 D25 2.10550 0.00000 -0.00007 -0.00018 -0.00025 2.10525 D26 -0.01102 0.00000 0.00004 -0.00005 -0.00001 -0.01104 D27 3.13466 0.00001 0.00020 0.00016 0.00036 3.13502 D28 -3.14040 -0.00001 -0.00014 -0.00023 -0.00037 -3.14077 D29 0.00528 0.00000 0.00002 -0.00002 0.00000 0.00528 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000495 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-7.653483D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5072 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0986 -DE/DX = 0.0 ! ! R8 R(6,9) 1.555 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0986 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1003 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5072 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2912 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7089 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9995 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.213 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2198 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5638 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9128 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8542 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6481 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7077 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.0819 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4468 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4468 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0819 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6482 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7077 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8542 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9128 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5637 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2199 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.213 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7089 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9995 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2912 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9316 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6317 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3025 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.6024 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -120.6364 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -3.5136 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.7768 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 60.041 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 177.1637 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.5458 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4804 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.3686 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.151 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.3686 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.151 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4804 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.5463 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.7767 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -177.1633 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.5137 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0405 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.6365 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6316 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.6028 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9319 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007372 0.225872 -0.135077 2 1 0 3.042031 1.312957 -0.116096 3 1 0 3.932887 -0.280464 -0.392676 4 6 0 1.885949 -0.447170 0.148301 5 1 0 1.896797 -1.538323 0.115825 6 6 0 0.562695 0.179745 0.505591 7 1 0 0.245531 -0.157596 1.503719 8 1 0 0.669890 1.271694 0.560548 9 6 0 -0.562690 -0.179753 -0.505564 10 1 0 -0.669885 -1.271702 -0.560520 11 1 0 -0.245526 0.157588 -1.503692 12 6 0 -1.885945 0.447162 -0.148274 13 1 0 -1.896794 1.538314 -0.115807 14 6 0 -3.007368 -0.225880 0.135105 15 1 0 -3.042027 -1.312966 0.116127 16 1 0 -3.932884 0.280455 0.392697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087803 0.000000 3 H 1.085960 1.846377 0.000000 4 C 1.338238 2.122376 2.123771 0.000000 5 H 2.099693 3.081419 2.446722 1.091689 0.000000 6 C 2.527654 2.796028 3.518078 1.507209 2.209864 7 H 3.234265 3.550597 4.148253 2.147552 2.561119 8 H 2.653575 2.467104 3.736974 2.145516 3.098269 9 C 3.612082 3.920955 4.498122 2.548506 2.877658 10 H 3.993238 4.544920 4.711288 2.777511 2.667655 11 H 3.529748 3.750778 4.345732 2.763693 3.176239 12 C 4.898336 5.003557 5.869240 3.887797 4.280307 13 H 5.076783 4.943965 6.113084 4.280309 4.889855 14 C 6.037730 6.247108 6.960508 4.898336 5.076781 15 H 6.247107 6.630623 7.069255 5.003556 4.943962 16 H 6.960509 7.069256 7.924759 5.869241 6.113084 6 7 8 9 10 6 C 0.000000 7 H 1.100295 0.000000 8 H 1.098574 1.764234 0.000000 9 C 1.555045 2.165855 2.182326 0.000000 10 H 2.182325 2.517995 3.085556 1.098574 0.000000 11 H 2.165856 3.063494 2.517996 1.100296 1.764235 12 C 2.548507 2.763693 2.777512 1.507209 2.145516 13 H 2.877661 3.176245 2.667660 2.209864 3.098269 14 C 3.612083 3.529747 3.993239 2.527654 2.653576 15 H 3.920954 3.750776 4.544920 2.796029 2.467105 16 H 4.498124 4.345735 4.711291 3.518078 3.736975 11 12 13 14 15 11 H 0.000000 12 C 2.147552 0.000000 13 H 2.561116 1.091690 0.000000 14 C 3.234265 1.338238 2.099694 0.000000 15 H 3.550599 2.122376 3.081420 1.087803 0.000000 16 H 4.148252 2.123771 2.446722 1.085960 1.846377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008260 -0.202937 -0.150786 2 1 0 -3.047420 -1.288344 -0.211395 3 1 0 -3.931633 0.324716 -0.370499 4 6 0 -1.884101 0.442918 0.180905 5 1 0 -1.890428 1.533557 0.228361 6 6 0 -0.563506 -0.213931 0.491158 7 1 0 -0.245095 0.048154 1.511244 8 1 0 -0.675228 -1.306522 0.466082 9 6 0 0.563506 0.213931 -0.491157 10 1 0 0.675227 1.306521 -0.466082 11 1 0 0.245095 -0.048154 -1.511244 12 6 0 1.884102 -0.442918 -0.180906 13 1 0 1.890430 -1.533557 -0.228370 14 6 0 3.008259 0.202937 0.150787 15 1 0 3.047420 1.288344 0.211399 16 1 0 3.931634 -0.324716 0.370494 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2199293 1.3272710 1.3069760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81136 -0.77188 -0.71271 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47720 -0.46110 -0.44234 Alpha occ. eigenvalues -- -0.40361 -0.40284 -0.38156 -0.35140 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24745 Alpha virt. eigenvalues -- 0.01853 0.02599 0.10948 0.11310 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15077 0.15754 0.18697 0.18726 Alpha virt. eigenvalues -- 0.19154 0.20511 0.24126 0.29709 0.31282 Alpha virt. eigenvalues -- 0.37515 0.37802 0.51112 0.53618 0.54641 Alpha virt. eigenvalues -- 0.55110 0.56899 0.59159 0.62541 0.62966 Alpha virt. eigenvalues -- 0.66086 0.67259 0.70883 0.71126 0.71903 Alpha virt. eigenvalues -- 0.76224 0.79258 0.81434 0.85459 0.87027 Alpha virt. eigenvalues -- 0.90300 0.90669 0.94141 0.95225 0.96387 Alpha virt. eigenvalues -- 0.96970 0.99069 1.00335 1.03519 1.14084 Alpha virt. eigenvalues -- 1.22046 1.23455 1.36525 1.37192 1.41496 Alpha virt. eigenvalues -- 1.61969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999680 0.374874 0.365961 0.648070 -0.045469 -0.038250 2 H 0.374874 0.585066 -0.041579 -0.040186 0.005558 -0.011369 3 H 0.365961 -0.041579 0.581274 -0.026326 -0.007380 0.004762 4 C 0.648070 -0.040186 -0.026326 4.860327 0.370679 0.346884 5 H -0.045469 0.005558 -0.007380 0.370679 0.609012 -0.053852 6 C -0.038250 -0.011369 0.004762 0.346884 -0.053852 5.139061 7 H 0.000859 0.000182 -0.000208 -0.036541 -0.002145 0.366611 8 H -0.005178 0.006146 0.000114 -0.044649 0.005020 0.374506 9 C -0.001162 0.000189 -0.000107 -0.043396 -0.002136 0.303387 10 H 0.000086 0.000016 0.000008 -0.001581 0.003890 -0.041861 11 H 0.001682 0.000071 -0.000053 0.000633 -0.000237 -0.046741 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043396 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002136 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001162 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C 0.000859 -0.005178 -0.001162 0.000086 0.001682 -0.000072 2 H 0.000182 0.006146 0.000189 0.000016 0.000071 -0.000004 3 H -0.000208 0.000114 -0.000107 0.000008 -0.000053 0.000002 4 C -0.036541 -0.044649 -0.043396 -0.001581 0.000633 0.004858 5 H -0.002145 0.005020 -0.002136 0.003890 -0.000237 0.000060 6 C 0.366611 0.374506 0.303387 -0.041861 -0.046741 -0.043396 7 H 0.606963 -0.036578 -0.046741 -0.004790 0.006206 0.000633 8 H -0.036578 0.608858 -0.041861 0.005277 -0.004790 -0.001581 9 C -0.046741 -0.041861 5.139061 0.374507 0.366611 0.346884 10 H -0.004790 0.005277 0.374507 0.608858 -0.036578 -0.044649 11 H 0.006206 -0.004790 0.366611 -0.036578 0.606962 -0.036541 12 C 0.000633 -0.001581 0.346884 -0.044649 -0.036541 4.860327 13 H -0.000237 0.003890 -0.053852 0.005020 -0.002145 0.370679 14 C 0.001682 0.000086 -0.038250 -0.005178 0.000859 0.648070 15 H 0.000071 0.000016 -0.011369 0.006146 0.000182 -0.040186 16 H -0.000053 0.000008 0.004762 0.000114 -0.000208 -0.026326 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002136 -0.001162 0.000189 -0.000107 7 H -0.000237 0.001682 0.000071 -0.000053 8 H 0.003890 0.000086 0.000016 0.000008 9 C -0.053852 -0.038250 -0.011369 0.004762 10 H 0.005020 -0.005178 0.006146 0.000114 11 H -0.002145 0.000859 0.000182 -0.000208 12 C 0.370679 0.648070 -0.040186 -0.026326 13 H 0.609012 -0.045469 0.005558 -0.007380 14 C -0.045469 4.999680 0.374874 0.365961 15 H 0.005558 0.374874 0.585066 -0.041579 16 H -0.007380 0.365961 -0.041579 0.581274 Mulliken charges: 1 1 C -0.301082 2 H 0.121036 3 H 0.123531 4 C -0.038758 5 H 0.116996 6 C -0.296526 7 H 0.144086 8 H 0.130716 9 C -0.296526 10 H 0.130716 11 H 0.144086 12 C -0.038758 13 H 0.116996 14 C -0.301082 15 H 0.121036 16 H 0.123531 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056515 4 C 0.078239 6 C -0.021723 9 C -0.021724 12 C 0.078239 14 C -0.056515 Electronic spatial extent (au): = 931.2127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5772 YY= -35.9993 ZZ= -40.7606 XY= -0.1848 XZ= 1.1426 YZ= 0.4145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1315 YY= 2.4464 ZZ= -2.3149 XY= -0.1848 XZ= 1.1426 YZ= 0.4145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1048.5695 YYYY= -100.9522 ZZZZ= -84.2846 XXXY= -7.5748 XXXZ= 27.8816 YYYX= 1.1492 YYYZ= 1.0139 ZZZX= -0.2692 ZZZY= 0.8146 XXYY= -188.7689 XXZZ= -218.0836 YYZZ= -33.5344 XXYZ= 0.3933 YYXZ= 0.4917 ZZXY= -0.0231 N-N= 2.109945121674D+02 E-N=-9.647285022899D+02 KE= 2.331488358816D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G|C6H10|LH2313|26-Nov-2 015|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||an ti2_opt631_lh2313||0,1|C,3.007372334,0.2258718502,-0.135077194|H,3.042 0313686,1.3129570312,-0.1160955594|H,3.9328871532,-0.2804635457,-0.392 6756853|C,1.8859486204,-0.4471702634,0.1483009874|H,1.8967966479,-1.53 83226342,0.1158254268|C,0.5626947742,0.1797445196,0.5055914146|H,0.245 5307172,-0.1575962089,1.5037187656|H,0.6698899944,1.2716940714,0.56054 76224|C,-0.5626902252,-0.1797525477,-0.5055640454|H,-0.6698849721,-1.2 717021304,-0.5605201816|H,-0.2455263118,0.1575882484,-1.5036915401|C,- 1.8859446684,0.4471616352,-0.148274278|H,-1.8967943524,1.5383142922,-0 .1158066837|C,-3.0073680357,-0.2258803472,0.1351051579|H,-3.042026524, -1.3129655981,0.1161267007|H,-3.9328844403,0.2804552876,0.3926974922|| Version=EM64W-G09RevD.01|State=1-A|HF=-234.5597056|RMSD=3.637e-009|RMS F=4.242e-005|Dipole=-0.000001,0.0000001,-0.0000026|Quadrupole=-0.09687 42,1.8442219,-1.7473477,-0.0828765,-0.8568582,-0.0501086|PG=C01 [X(C6H 10)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:44:40 2015.