Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5592. 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 21-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.97024 -1.4194 0.09574 H 2.52697 -2.25377 0.46825 C 0.43619 -1.50298 -0.01051 H 0.14567 -2.51744 -0.18758 H -0.00378 -1.16018 0.90263 C -0.04652 -0.61985 -1.17613 H 0.24399 0.39462 -0.99906 H 0.39345 -0.96265 -2.08927 C 2.61508 -0.28907 -0.28256 H 2.05835 0.54531 -0.65507 H 3.68095 -0.231 -0.20874 C -1.58058 -0.70343 -1.28238 H -2.16897 -0.87608 -0.40552 C -2.18532 -0.55831 -2.48646 H -1.59692 -0.38566 -3.36332 H -3.25119 -0.61638 -2.56028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,9) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,9) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 150.0 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -90.0 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.0001 estimate D2E/DX2 ! ! D9 D(3,1,9,10) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,9,11) 179.9999 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -60.0 estimate D2E/DX2 ! ! D16 D(4,3,6,12) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 60.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(3,6,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(7,6,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(7,6,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(8,6,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(8,6,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970241 -1.419396 0.095738 2 1 0 2.526974 -2.253774 0.468245 3 6 0 0.436186 -1.502975 -0.010509 4 1 0 0.145672 -2.517444 -0.187584 5 1 0 -0.003782 -1.160179 0.902628 6 6 0 -0.046521 -0.619849 -1.176134 7 1 0 0.243993 0.394619 -0.999059 8 1 0 0.393447 -0.962646 -2.089271 9 6 0 2.615085 -0.289071 -0.282560 10 1 0 2.058352 0.545306 -0.655070 11 1 0 3.680954 -0.230999 -0.208738 12 6 0 -1.580577 -0.703429 -1.282382 13 1 0 -2.168974 -0.876080 -0.405523 14 6 0 -2.185316 -0.558308 -2.486457 15 1 0 -1.596919 -0.385657 -3.363315 16 1 0 -3.251186 -0.616379 -2.560278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 2.483995 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 2.514809 3.463607 1.540000 2.148263 2.148263 7 H 2.732978 3.791962 2.148263 3.024610 2.468846 8 H 2.732978 3.572092 2.148263 2.468846 3.024610 9 C 1.355200 2.105120 2.509019 3.327561 3.003658 10 H 2.105120 3.052261 2.691159 3.641061 3.096369 11 H 2.105120 2.425200 3.490808 4.210285 3.959266 12 C 3.875582 4.726546 2.514809 2.732978 2.732978 13 H 4.204707 4.971262 2.708485 2.845902 2.545589 14 C 4.967682 5.814684 3.727598 3.815302 4.075197 15 H 5.075264 5.931038 4.077159 4.203142 4.619116 16 H 5.912915 6.726080 4.569911 4.558768 4.778395 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 2.827019 2.569607 2.941697 0.000000 10 H 2.461623 1.852819 2.665101 1.070000 0.000000 11 H 3.870547 3.581719 3.857385 1.070000 1.853294 12 C 1.540000 2.148263 2.148263 4.333003 3.898033 13 H 2.272510 2.790944 3.067328 4.821506 4.466867 14 C 2.509019 3.003658 2.640315 5.288998 4.751912 15 H 2.691159 3.096368 2.432624 5.219325 4.643522 16 H 3.490808 3.959267 3.691219 6.301449 5.759386 11 12 13 14 15 11 H 0.000000 12 C 5.390697 0.000000 13 H 5.888677 1.070000 0.000000 14 C 6.301449 1.355200 2.105120 0.000000 15 H 6.150709 2.105120 3.052261 1.070000 0.000000 16 H 7.330268 2.105120 2.425200 1.070000 1.853294 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 -2.042290 0.397607 -0.253533 2 1 0 -2.753969 1.014855 -0.760897 3 6 0 -0.618258 0.921326 0.010007 4 1 0 -0.341590 1.607019 -0.763414 5 1 0 -0.591285 1.420786 0.955899 6 6 0 0.368758 -0.260692 0.025317 7 1 0 0.092091 -0.946385 0.798738 8 1 0 0.341786 -0.760152 -0.920575 9 6 0 -2.394066 -0.845035 0.157150 10 1 0 -1.682386 -1.462283 0.664513 11 1 0 -3.383491 -1.208916 -0.025957 12 6 0 1.792790 0.263027 0.288857 13 1 0 1.938115 1.145392 0.876404 14 6 0 2.861878 -0.393654 -0.223383 15 1 0 2.716553 -1.276019 -0.810930 16 1 0 3.851302 -0.029772 -0.040273 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734601 1.5850096 1.4496750 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1870973606 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722676. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676370022 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0023 ********************************************************************** 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 -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279225 0.402481 0.275600 -0.044020 -0.043581 -0.076482 2 H 0.402481 0.442208 -0.030937 -0.001618 0.000649 0.002025 3 C 0.275600 -0.030937 5.448676 0.385909 0.385192 0.245789 4 H -0.044020 -0.001618 0.385909 0.496924 -0.024720 -0.042307 5 H -0.043581 0.000649 0.385192 -0.024720 0.495507 -0.046408 6 C -0.076482 0.002025 0.245789 -0.042307 -0.046408 5.457134 7 H -0.002173 -0.000009 -0.046155 0.003261 -0.001967 0.384190 8 H 0.000466 0.000001 -0.043675 -0.001717 0.003068 0.391281 9 C 0.532715 -0.039914 -0.084871 0.002730 -0.000627 -0.015897 10 H -0.053773 0.001856 -0.002230 0.000051 0.000176 -0.001222 11 H -0.048973 -0.001488 0.002501 -0.000039 -0.000065 0.000215 12 C 0.004818 -0.000028 -0.080433 -0.001053 0.000065 0.272857 13 H 0.000015 -0.000001 -0.002174 0.000435 0.001733 -0.032551 14 C -0.000079 0.000000 0.002982 0.000155 0.000054 -0.085469 15 H -0.000001 0.000000 0.000026 0.000007 0.000001 -0.001481 16 H 0.000000 0.000000 -0.000072 -0.000003 0.000001 0.002657 7 8 9 10 11 12 1 C -0.002173 0.000466 0.532715 -0.053773 -0.048973 0.004818 2 H -0.000009 0.000001 -0.039914 0.001856 -0.001488 -0.000028 3 C -0.046155 -0.043675 -0.084871 -0.002230 0.002501 -0.080433 4 H 0.003261 -0.001717 0.002730 0.000051 -0.000039 -0.001053 5 H -0.001967 0.003068 -0.000627 0.000176 -0.000065 0.000065 6 C 0.384190 0.391281 -0.015897 -0.001222 0.000215 0.272857 7 H 0.499943 -0.023026 -0.003166 0.002530 0.000042 -0.048421 8 H -0.023026 0.474860 0.001991 -0.000202 -0.000044 -0.042722 9 C -0.003166 0.001991 5.244900 0.399307 0.394556 0.000225 10 H 0.002530 -0.000202 0.399307 0.460743 -0.018584 0.000121 11 H 0.000042 -0.000044 0.394556 -0.018584 0.459104 -0.000001 12 C -0.048421 -0.042722 0.000225 0.000121 -0.000001 5.282184 13 H 0.001068 0.001674 -0.000003 -0.000002 0.000000 0.397980 14 C -0.000918 -0.000290 -0.000001 -0.000005 0.000000 0.540960 15 H 0.000269 0.001585 0.000000 0.000000 0.000000 -0.054246 16 H -0.000061 0.000064 0.000000 0.000000 0.000000 -0.051101 13 14 15 16 1 C 0.000015 -0.000079 -0.000001 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 C -0.002174 0.002982 0.000026 -0.000072 4 H 0.000435 0.000155 0.000007 -0.000003 5 H 0.001733 0.000054 0.000001 0.000001 6 C -0.032551 -0.085469 -0.001481 0.002657 7 H 0.001068 -0.000918 0.000269 -0.000061 8 H 0.001674 -0.000290 0.001585 0.000064 9 C -0.000003 -0.000001 0.000000 0.000000 10 H -0.000002 -0.000005 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.397980 0.540960 -0.054246 -0.051101 13 H 0.447491 -0.038723 0.001986 -0.001325 14 C -0.038723 5.213583 0.400378 0.393831 15 H 0.001986 0.400378 0.463029 -0.019003 16 H -0.001325 0.393831 -0.019003 0.465545 Mulliken charges: 1 1 C -0.226238 2 H 0.224772 3 C -0.456130 4 H 0.226006 5 H 0.230923 6 C -0.454331 7 H 0.234594 8 H 0.236685 9 C -0.431945 10 H 0.211234 11 H 0.212777 12 C -0.221206 13 H 0.222398 14 C -0.426459 15 H 0.207450 16 H 0.209468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001466 3 C 0.000799 6 C 0.016949 9 C -0.007934 12 C 0.001192 14 C -0.009540 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5382 XY= 0.1316 XZ= 0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1779 YYY= 0.1772 ZZZ= 0.0842 XYY= -1.3480 XXY= 0.4411 XXZ= -4.6546 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2395 YYYY= -160.2073 ZZZZ= -72.0122 XXXY= 10.3841 XXXZ= 15.8391 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5090 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= -0.9545 ZZXY= -2.1200 N-N= 2.151870973606D+02 E-N=-9.684523398728D+02 KE= 2.311437171947D+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 0.008008053 0.047344925 -0.014846812 2 1 -0.001000226 -0.003073863 0.001952826 3 6 0.029473599 0.004609273 -0.010954418 4 1 -0.004559713 -0.009047752 0.000031952 5 1 -0.005390830 0.000684026 0.010210311 6 6 -0.033386940 -0.012966526 0.017012426 7 1 -0.002142572 0.007522734 -0.000161436 8 1 0.003908848 -0.000419665 -0.007323857 9 6 -0.015969639 -0.046449537 0.017202723 10 1 0.009764270 0.002592625 0.000396821 11 1 0.001729776 0.004604146 -0.001109910 12 6 -0.003825273 0.010569969 -0.058340088 13 1 0.001322174 0.000442333 0.004537097 14 6 0.016658809 -0.007457335 0.051263211 15 1 -0.002762675 -0.000091605 -0.004484550 16 1 -0.001827661 0.001136251 -0.005386297 ------------------------------------------------------------------- Cartesian Forces: Max 0.058340088 RMS 0.017618842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042848597 RMS 0.011172877 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.78745753D-02 EMin= 2.36824049D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476712 RMS(Int)= 0.01175348 Iteration 2 RMS(Cart)= 0.01690156 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016982 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R2 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R3 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R4 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R5 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R6 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R7 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R8 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R9 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R10 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 R11 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R12 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R13 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R14 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 R15 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 A1 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A2 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A3 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A4 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A5 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A6 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A7 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A8 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A9 1.91063 -0.00747 0.00000 -0.01291 -0.01549 1.89515 A10 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A11 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A12 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A13 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A14 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A15 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A16 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A17 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A18 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 A19 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A20 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A21 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A22 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A23 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A24 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 D1 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D2 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D3 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D4 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D5 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D6 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D7 3.14159 0.00100 0.00000 0.02172 0.02184 -3.11976 D8 0.00000 0.00016 0.00000 0.00674 0.00685 0.00685 D9 0.00000 -0.00016 0.00000 -0.00667 -0.00679 -0.00679 D10 3.14159 -0.00100 0.00000 -0.02166 -0.02177 3.11982 D11 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D12 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D13 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D14 3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D15 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D16 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D17 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D18 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D19 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02756 D20 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D21 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D22 -1.57080 -0.00158 0.00000 0.00721 0.00754 -1.56325 D23 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D24 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D25 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D26 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D27 -3.14159 0.00044 0.00000 0.00833 0.00835 -3.13324 D28 3.14159 0.00045 0.00000 0.00758 0.00756 -3.13403 D29 0.00000 0.00030 0.00000 0.00497 0.00495 0.00495 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.857782 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008452 -1.351693 0.085809 2 1 0 2.440098 -2.257099 0.467799 3 6 0 0.475650 -1.387496 -0.104910 4 1 0 0.203468 -2.417908 -0.295740 5 1 0 0.011555 -1.094008 0.830230 6 6 0 -0.139026 -0.537238 -1.251078 7 1 0 0.052915 0.511196 -1.086780 8 1 0 0.306068 -0.833457 -2.189853 9 6 0 2.835952 -0.347940 -0.132929 10 1 0 2.512271 0.601802 -0.492481 11 1 0 3.883460 -0.464907 0.065082 12 6 0 -1.649590 -0.727475 -1.342404 13 1 0 -2.175878 -0.922312 -0.426945 14 6 0 -2.322027 -0.660695 -2.471723 15 1 0 -1.819349 -0.474166 -3.400896 16 1 0 -3.386390 -0.792866 -2.493450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073310 0.000000 3 C 1.545037 2.223345 0.000000 4 H 2.130813 2.368833 1.082704 0.000000 5 H 2.146663 2.716976 1.084437 1.748528 0.000000 6 C 2.657493 3.544622 1.553856 2.137029 2.159748 7 H 2.944393 3.972256 2.178946 3.037773 2.500664 8 H 2.888826 3.693773 2.163956 2.471573 3.045575 9 C 1.319136 2.040211 2.579241 3.352797 3.075957 10 H 2.098665 3.016730 2.873211 3.806301 3.298320 11 H 2.074240 2.336114 3.534577 4.181716 3.996607 12 C 3.976269 4.726747 2.546304 2.717884 2.759364 13 H 4.237441 4.887684 2.711218 2.813415 2.528800 14 C 5.076563 5.819547 3.735912 3.768397 4.066479 15 H 5.251593 6.023997 4.118825 4.184724 4.651756 16 H 6.005763 6.697831 4.579745 4.511958 4.762727 6 7 8 9 10 6 C 0.000000 7 H 1.078448 0.000000 8 H 1.080349 1.757541 0.000000 9 C 3.183801 3.064840 3.296510 0.000000 10 H 2.983666 2.531765 3.131833 1.065860 0.000000 11 H 4.232954 4.117358 4.244796 1.072456 1.824528 12 C 1.525232 2.120890 2.134011 4.661219 4.450892 13 H 2.230749 2.730906 3.045619 5.053196 4.930107 14 C 2.504137 2.988602 2.648807 5.672082 5.374173 15 H 2.729318 3.135513 2.472471 5.689233 5.327243 16 H 3.486288 3.938035 3.705141 6.669900 6.383039 11 12 13 14 15 11 H 0.000000 12 C 5.715295 0.000000 13 H 6.096464 1.073781 0.000000 14 C 6.706845 1.316051 2.066620 0.000000 15 H 6.673463 2.080955 3.028586 1.072773 0.000000 16 H 7.713907 2.084624 2.398445 1.072759 1.838654 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 -2.060314 0.398179 -0.240903 2 1 0 -2.643049 1.134653 -0.760539 3 6 0 -0.590554 0.794432 0.023538 4 1 0 -0.299122 1.477228 -0.764565 5 1 0 -0.550489 1.339305 0.960294 6 6 0 0.476129 -0.334822 0.061481 7 1 0 0.269245 -1.021343 0.867048 8 1 0 0.454736 -0.874005 -0.874455 9 6 0 -2.685320 -0.707582 0.115157 10 1 0 -2.208438 -1.495309 0.651933 11 1 0 -3.722924 -0.836485 -0.123428 12 6 0 1.878807 0.225558 0.273143 13 1 0 1.966755 1.117885 0.863925 14 6 0 2.963912 -0.328708 -0.224176 15 1 0 2.902845 -1.216443 -0.823375 16 1 0 3.934490 0.092177 -0.046283 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960964 1.4249659 1.3358237 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3076927803 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.007526 0.003342 0.009733 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722450. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685300786 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0020 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 -0.007799766 0.006049788 -0.004826520 2 1 -0.003329079 -0.004071153 0.000838698 3 6 0.009393479 -0.000995798 -0.002106986 4 1 -0.001475024 -0.001757165 0.002188339 5 1 -0.000842597 -0.001061028 0.002066010 6 6 -0.000968692 -0.004566584 0.005361028 7 1 0.004411278 0.004384837 0.001085390 8 1 0.002724660 0.002239497 -0.001698119 9 6 -0.006412880 -0.006395667 0.001565849 10 1 -0.001082502 0.005150068 -0.003109930 11 1 0.001104665 0.002242962 -0.000581699 12 6 0.005033904 -0.001482365 -0.002297793 13 1 0.000623045 0.001080830 0.002923157 14 6 0.000990806 -0.001386625 0.003710452 15 1 -0.002168431 -0.000283783 -0.002734347 16 1 -0.000202865 0.000852185 -0.002383528 ------------------------------------------------------------------- Cartesian Forces: Max 0.009393479 RMS 0.003450159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018066530 RMS 0.004207053 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50642717D-03 EMin= 2.35980266D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315107 RMS(Int)= 0.00289772 Iteration 2 RMS(Cart)= 0.00450971 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R2 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R3 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R4 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R5 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R6 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R7 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R8 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R9 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R10 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 R11 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R12 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R13 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R14 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R15 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 A1 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A2 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A3 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A4 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A5 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A6 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A7 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A8 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A9 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A10 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A11 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A12 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A13 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A14 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A15 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A16 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A17 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A18 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 A19 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A20 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A21 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A22 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A23 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A24 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 D1 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D2 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D3 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D4 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D5 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D6 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D7 -3.11976 -0.00116 -0.00489 -0.04219 -0.04737 3.11606 D8 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D9 -0.00679 -0.00086 0.00152 -0.01033 -0.00851 -0.01530 D10 3.11982 0.00015 0.00487 0.01625 0.02141 3.14123 D11 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D12 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D13 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D14 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D15 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D16 0.99373 0.00047 0.01196 0.05174 0.06379 1.05752 D17 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D18 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09635 D19 -1.02756 -0.00133 -0.00440 0.04856 0.04418 -0.98337 D20 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D21 -2.58833 0.00021 -0.00664 0.04958 0.04299 -2.54533 D22 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D23 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D24 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D25 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D26 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D27 -3.13324 0.00065 -0.00187 0.01960 0.01778 -3.11547 D28 -3.13403 0.00015 -0.00169 0.00000 -0.00173 -3.13576 D29 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.308614 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.971417 -1.346707 0.116189 2 1 0 2.418063 -2.217052 0.565071 3 6 0 0.472115 -1.459979 -0.105816 4 1 0 0.238579 -2.494815 -0.338421 5 1 0 -0.025299 -1.211227 0.829560 6 6 0 -0.098345 -0.559704 -1.225727 7 1 0 0.143185 0.478278 -1.021117 8 1 0 0.359851 -0.833630 -2.168910 9 6 0 2.743945 -0.330134 -0.186409 10 1 0 2.376876 0.560861 -0.655792 11 1 0 3.797331 -0.361614 0.018274 12 6 0 -1.605888 -0.700665 -1.332038 13 1 0 -2.132552 -0.852588 -0.405637 14 6 0 -2.280959 -0.630006 -2.455150 15 1 0 -1.789857 -0.484454 -3.399744 16 1 0 -3.350835 -0.712825 -2.474604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076331 0.000000 3 C 1.519877 2.193163 0.000000 4 H 2.127804 2.375626 1.086062 0.000000 5 H 2.124648 2.655496 1.088222 1.755394 0.000000 6 C 2.589214 3.505149 1.546001 2.155339 2.157318 7 H 2.822493 3.867282 2.168596 3.051959 2.511538 8 H 2.842898 3.691171 2.158998 2.474860 3.046595 9 C 1.312169 2.057033 2.538554 3.314485 3.078512 10 H 2.097419 3.034634 2.830968 3.743019 3.334218 11 H 2.077007 2.375714 3.504121 4.164432 3.999066 12 C 3.913035 4.700067 2.529480 2.758316 2.726066 13 H 4.166416 4.848932 2.691302 2.885081 2.468775 14 C 5.020772 5.807001 3.713171 3.782345 4.026803 15 H 5.220388 6.035582 4.113165 4.186622 4.639922 16 H 5.953182 6.691973 4.558984 4.541218 4.714349 6 7 8 9 10 6 C 0.000000 7 H 1.085176 0.000000 8 H 1.083777 1.756552 0.000000 9 C 3.035045 2.848547 3.141293 0.000000 10 H 2.776186 2.264874 2.881409 1.071882 0.000000 11 H 4.094273 3.890827 4.101566 1.073549 1.822915 12 C 1.517846 2.132096 2.140599 4.513403 4.232158 13 H 2.212765 2.707213 3.053124 4.909302 4.732373 14 C 2.506038 3.026750 2.664071 5.521483 5.133349 15 H 2.755581 3.212689 2.501624 5.559199 5.097412 16 H 3.487381 3.967307 3.725216 6.521398 6.143046 11 12 13 14 15 11 H 0.000000 12 C 5.579702 0.000000 13 H 5.965256 1.076418 0.000000 14 C 6.567760 1.312286 2.066899 0.000000 15 H 6.550924 2.087104 3.036057 1.074535 0.000000 16 H 7.578526 2.085772 2.405072 1.073252 1.828849 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 -2.042899 0.405907 -0.200184 2 1 0 -2.673979 1.154830 -0.646660 3 6 0 -0.596682 0.836867 -0.019202 4 1 0 -0.330858 1.494478 -0.841647 5 1 0 -0.531442 1.414996 0.900437 6 6 0 0.431521 -0.315839 0.045491 7 1 0 0.170432 -0.995943 0.849792 8 1 0 0.404013 -0.868335 -0.886477 9 6 0 -2.571047 -0.753121 0.115253 10 1 0 -2.002451 -1.555578 0.541508 11 1 0 -3.612449 -0.947069 -0.059028 12 6 0 1.835094 0.210281 0.284318 13 1 0 1.913595 1.074133 0.921712 14 6 0 2.924121 -0.326684 -0.213463 15 1 0 2.885233 -1.185878 -0.857589 16 1 0 3.897262 0.069906 0.004672 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117724 1.4914388 1.3853401 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2449082860 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003230 -0.000626 -0.003415 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722646. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688041558 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0017 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 -0.004285371 -0.006489909 -0.001622253 2 1 -0.000167899 0.000576120 0.001949503 3 6 0.002989382 0.002584783 -0.000530314 4 1 -0.001263379 0.001063203 0.001038604 5 1 -0.000979414 -0.002275319 -0.000138257 6 6 -0.001611716 -0.002991004 0.001681046 7 1 0.000209016 -0.000147134 0.000811136 8 1 0.000794958 0.001944778 -0.000117729 9 6 0.002867118 0.002743426 -0.002191845 10 1 0.000090330 0.000939475 0.000099811 11 1 0.000008171 0.001217118 -0.000006343 12 6 0.004204002 0.000676240 0.003342392 13 1 0.000236231 0.001158839 0.000672013 14 6 -0.002256385 -0.000789592 -0.003521171 15 1 -0.000816979 -0.000125474 -0.000610420 16 1 -0.000018066 -0.000085548 -0.000856172 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489909 RMS 0.001971948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006026068 RMS 0.001346969 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07140255D-03 EMin= 1.91962221D-03 Quartic linear search produced a step of 0.19728. Iteration 1 RMS(Cart)= 0.10937859 RMS(Int)= 0.00392604 Iteration 2 RMS(Cart)= 0.00700542 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R2 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R3 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R4 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R5 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R6 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R7 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R8 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R9 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R10 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 R11 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R12 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R13 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R14 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R15 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 A1 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A2 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A3 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A4 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A5 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A6 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A7 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A8 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A9 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A10 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A11 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A12 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A13 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A14 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A15 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A16 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A17 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A18 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 A19 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A20 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A21 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A22 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A23 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A24 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 D1 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D2 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D3 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D4 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D5 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D6 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D7 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 D8 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D9 -0.01530 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D10 3.14123 -0.00079 0.00422 -0.04458 -0.04037 3.10085 D11 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D12 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D13 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D14 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D15 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D16 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D17 1.12099 0.00062 0.01086 -0.05542 -0.04457 1.07641 D18 -3.09635 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D19 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D20 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D21 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34964 D22 -1.50001 0.00067 0.01248 0.17662 0.18910 -1.31091 D23 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D24 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D25 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D26 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D27 -3.11547 -0.00023 0.00351 -0.01274 -0.00924 -3.12471 D28 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12572 D29 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.388123 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956175 -1.371015 0.093139 2 1 0 2.387573 -2.206132 0.619941 3 6 0 0.461532 -1.470775 -0.107414 4 1 0 0.215478 -2.483083 -0.413363 5 1 0 -0.031935 -1.307924 0.849956 6 6 0 -0.109783 -0.480421 -1.142003 7 1 0 0.096411 0.536665 -0.818620 8 1 0 0.392882 -0.628244 -2.091916 9 6 0 2.732615 -0.373102 -0.270627 10 1 0 2.366573 0.492730 -0.790140 11 1 0 3.783948 -0.374604 -0.051976 12 6 0 -1.603511 -0.649213 -1.313586 13 1 0 -2.165623 -0.733502 -0.398104 14 6 0 -2.233165 -0.688908 -2.468585 15 1 0 -1.711947 -0.623049 -3.406738 16 1 0 -3.299594 -0.795686 -2.530234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077519 0.000000 3 C 1.511334 2.186191 0.000000 4 H 2.126797 2.421243 1.085778 0.000000 5 H 2.128223 2.591082 1.089306 1.743040 0.000000 6 C 2.566498 3.509888 1.541939 2.155774 2.158407 7 H 2.815896 3.852509 2.160774 3.049145 2.490608 8 H 2.787482 3.717888 2.157040 2.507875 3.049106 9 C 1.315680 2.066922 2.527715 3.287608 3.126074 10 H 2.102892 3.045099 2.819690 3.691156 3.418350 11 H 2.086780 2.399132 3.499017 4.160560 4.030575 12 C 3.895027 4.700136 2.528679 2.735361 2.754027 13 H 4.199638 4.892510 2.744087 2.954811 2.537763 14 C 4.957648 5.761266 3.667129 3.665905 4.030051 15 H 5.124813 5.960400 4.040816 4.016838 4.627196 16 H 5.902220 6.652581 4.524585 4.436686 4.729236 6 7 8 9 10 6 C 0.000000 7 H 1.086994 0.000000 8 H 1.084831 1.751054 0.000000 9 C 2.974901 2.842102 2.975994 0.000000 10 H 2.683872 2.270766 2.616612 1.074033 0.000000 11 H 4.044811 3.875060 3.965478 1.073831 1.818270 12 C 1.512996 2.130970 2.142854 4.468332 4.164084 13 H 2.200889 2.628108 3.070183 4.913133 4.711490 14 C 2.512377 3.106660 2.653618 5.439644 5.036967 15 H 2.777823 3.363547 2.481751 5.445346 4.972511 16 H 3.493061 4.029595 3.722169 6.455381 6.065756 11 12 13 14 15 11 H 0.000000 12 C 5.540017 0.000000 13 H 5.970428 1.077582 0.000000 14 C 6.491875 1.316078 2.072062 0.000000 15 H 6.443680 2.096122 3.044651 1.075239 0.000000 16 H 7.516359 2.092459 2.415727 1.073533 1.821727 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 -2.021539 0.415328 -0.220940 2 1 0 -2.670721 1.187389 -0.599794 3 6 0 -0.585422 0.848897 -0.037314 4 1 0 -0.280731 1.428999 -0.903086 5 1 0 -0.528655 1.518632 0.819902 6 6 0 0.409364 -0.311702 0.165135 7 1 0 0.133822 -0.870641 1.055764 8 1 0 0.341824 -0.990000 -0.678790 9 6 0 -2.529555 -0.763010 0.069671 10 1 0 -1.941352 -1.573113 0.458638 11 1 0 -3.575300 -0.968560 -0.061783 12 6 0 1.829438 0.187766 0.317050 13 1 0 1.954714 1.023153 0.986091 14 6 0 2.880389 -0.322770 -0.288686 15 1 0 2.800845 -1.146597 -0.975069 16 1 0 3.869515 0.063686 -0.131359 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265982 1.5236416 1.4163747 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036578610 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006175 -0.000781 0.001049 Ang= 0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689680478 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0018 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 0.000147256 -0.000868580 0.004040547 2 1 0.000660219 0.000919586 -0.000317890 3 6 -0.001413220 0.000228197 -0.001682989 4 1 -0.000226907 0.000238384 -0.000683106 5 1 0.000805322 -0.000579512 -0.000292843 6 6 -0.000986914 0.000152248 -0.001947080 7 1 -0.000697038 -0.000777495 0.000863792 8 1 -0.000694081 0.000608080 0.000158881 9 6 0.001361030 0.001701428 -0.000832275 10 1 0.000142204 -0.001162332 0.000278167 11 1 -0.000163280 -0.000807126 -0.000533867 12 6 0.000694214 0.000161011 0.001007799 13 1 -0.000312575 0.001249846 -0.000369247 14 6 0.000264185 -0.001432752 -0.001007234 15 1 0.000370831 0.000463600 0.000733268 16 1 0.000048753 -0.000094584 0.000584076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040547 RMS 0.001000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210346 RMS 0.000787538 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 Update second derivatives using D2CorX and points 3 4 DE= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37868932D-03 EMin= 1.17433063D-03 Quartic linear search produced a step of 0.49380. Iteration 1 RMS(Cart)= 0.11429703 RMS(Int)= 0.01726140 Iteration 2 RMS(Cart)= 0.02471775 RMS(Int)= 0.00028905 Iteration 3 RMS(Cart)= 0.00036842 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R2 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R3 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R4 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R5 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R6 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R7 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R8 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R9 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R10 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 R11 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R12 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R13 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R14 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R15 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 A1 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A2 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A3 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A4 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A5 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A6 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A7 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A8 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A9 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A10 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A11 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A12 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A13 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A14 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A15 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A16 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A17 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A18 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 A19 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A20 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A21 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A22 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A23 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A24 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 D1 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D2 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D3 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D4 2.42026 -0.00065 -0.06142 -0.16167 -0.22313 2.19713 D5 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D6 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05554 D7 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 D8 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D9 -0.02957 0.00014 -0.00705 0.02242 0.01532 -0.01426 D10 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D11 -1.05267 -0.00019 -0.02789 0.00822 -0.01968 -1.07234 D12 0.99462 0.00033 -0.03706 0.01576 -0.02130 0.97332 D13 3.12329 0.00016 -0.02931 0.01540 -0.01391 3.10939 D14 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D15 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D16 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D17 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D18 3.12370 0.00032 -0.03117 0.01232 -0.01886 3.10484 D19 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D20 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D21 -2.34964 0.00050 0.09664 0.15131 0.24793 -2.10171 D22 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D23 1.82283 0.00078 0.09816 0.15773 0.25587 2.07870 D24 2.91953 0.00063 0.09771 0.15588 0.25361 -3.11004 D25 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D26 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D27 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D28 -3.12572 -0.00037 0.00496 -0.01621 -0.01124 -3.13696 D29 0.00872 -0.00007 0.00034 -0.00230 -0.00194 0.00678 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.459727 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936043 -1.364665 0.104536 2 1 0 2.346233 -2.166738 0.695681 3 6 0 0.450218 -1.472309 -0.140447 4 1 0 0.228912 -2.448546 -0.562751 5 1 0 -0.062443 -1.441041 0.820334 6 6 0 -0.137187 -0.384422 -1.060170 7 1 0 0.017451 0.589756 -0.601289 8 1 0 0.394031 -0.384967 -2.006339 9 6 0 2.740501 -0.419613 -0.334791 10 1 0 2.405231 0.396086 -0.947377 11 1 0 3.791356 -0.429112 -0.114652 12 6 0 -1.612417 -0.587295 -1.290154 13 1 0 -2.219934 -0.569242 -0.399669 14 6 0 -2.181591 -0.771895 -2.461914 15 1 0 -1.616298 -0.801537 -3.375949 16 1 0 -3.242477 -0.900721 -2.565317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077511 0.000000 3 C 1.509728 2.185455 0.000000 4 H 2.129406 2.479137 1.086442 0.000000 5 H 2.124181 2.518709 1.089449 1.735765 0.000000 6 C 2.572100 3.525201 1.540920 2.154545 2.158316 7 H 2.828241 3.834530 2.156798 3.045896 2.480229 8 H 2.791666 3.779777 2.160329 2.523800 3.051842 9 C 1.316542 2.066341 2.528108 3.236760 3.199081 10 H 2.104020 3.044863 2.822075 3.602254 3.548134 11 H 2.089375 2.400909 3.500304 4.119456 4.092672 12 C 3.891148 4.702031 2.521813 2.717326 2.754172 13 H 4.261345 4.960007 2.830625 3.091152 2.627396 14 C 4.888041 5.693610 3.578577 3.496927 3.963799 15 H 5.004999 5.843253 3.897294 3.745867 4.520202 16 H 5.844693 6.593224 4.454516 4.296111 4.676238 6 7 8 9 10 6 C 0.000000 7 H 1.087892 0.000000 8 H 1.085094 1.751017 0.000000 9 C 2.967912 2.916307 2.881179 0.000000 10 H 2.661918 2.420491 2.403408 1.073793 0.000000 11 H 4.040972 3.939196 3.888733 1.073708 1.815413 12 C 1.506768 2.125195 2.140021 4.459677 4.150425 13 H 2.192773 2.527809 3.073785 4.963115 4.756468 14 C 2.508905 3.186189 2.644067 5.373615 4.969601 15 H 2.779314 3.507645 2.467952 5.326932 4.848192 16 H 3.489249 4.087305 3.715192 6.403338 6.016315 11 12 13 14 15 11 H 0.000000 12 C 5.532412 0.000000 13 H 6.019674 1.078131 0.000000 14 C 6.426759 1.315697 2.072533 0.000000 15 H 6.325938 2.096773 3.045748 1.075125 0.000000 16 H 7.463444 2.093174 2.417748 1.073671 1.819731 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 -2.005302 0.437561 -0.204513 2 1 0 -2.656002 1.234535 -0.524596 3 6 0 -0.554895 0.835900 -0.074422 4 1 0 -0.224638 1.286688 -1.006129 5 1 0 -0.477011 1.619272 0.678679 6 6 0 0.404015 -0.312945 0.293115 7 1 0 0.119593 -0.716235 1.262635 8 1 0 0.304623 -1.113436 -0.432670 9 6 0 -2.518115 -0.754169 0.019291 10 1 0 -1.926425 -1.599123 0.317597 11 1 0 -3.566829 -0.947175 -0.106388 12 6 0 1.834398 0.155998 0.359804 13 1 0 2.026849 0.932891 1.082138 14 6 0 2.822491 -0.308431 -0.374387 15 1 0 2.677632 -1.079238 -1.109755 16 1 0 3.826651 0.058340 -0.274836 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167394 1.5447529 1.4462609 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3409030461 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004574 -0.001496 0.003208 Ang= 0.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690703503 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0018 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 0.001896461 -0.001034975 -0.000057897 2 1 0.000020814 0.001127105 0.000558840 3 6 -0.003213510 -0.000797294 0.001721871 4 1 0.001005435 0.000129428 -0.001183662 5 1 0.000533966 0.000461096 -0.000499639 6 6 0.002192989 0.002575592 -0.001915924 7 1 0.000278636 -0.001064822 0.000151123 8 1 -0.001316259 -0.000599393 0.000106130 9 6 0.000960909 0.000479286 -0.002054055 10 1 -0.000653426 -0.000347235 0.001333396 11 1 -0.000358438 -0.000682249 0.000841024 12 6 -0.001782268 0.000176667 0.001771723 13 1 -0.000190571 0.000078400 -0.000833427 14 6 -0.000216488 -0.000673489 -0.001704329 15 1 0.000761275 0.000496296 0.000834824 16 1 0.000080474 -0.000324413 0.000930002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213510 RMS 0.001152857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904931 RMS 0.000703401 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 4 5 DE= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58028991D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596379 RMS(Int)= 0.00273124 Iteration 2 RMS(Cart)= 0.00493694 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00001187 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R2 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R3 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R4 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R5 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R6 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R7 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R8 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R9 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R10 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 R11 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R12 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R13 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R14 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R15 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 A1 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A2 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A3 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A4 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A5 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A6 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A7 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A8 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A9 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A10 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A11 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A12 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A13 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A14 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A15 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A16 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A17 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A18 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 A19 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A20 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A21 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A22 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A23 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A24 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 D1 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D2 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D3 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D4 2.19713 -0.00001 -0.01770 -0.04644 -0.06413 2.13301 D5 -2.08098 0.00022 -0.01879 -0.04372 -0.06249 -2.14347 D6 0.05554 0.00023 -0.01840 -0.04237 -0.06076 -0.00523 D7 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 D8 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D9 -0.01426 0.00063 0.00121 0.01449 0.01572 0.00146 D10 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D11 -1.07234 -0.00001 -0.00156 0.09115 0.08959 -0.98276 D12 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D13 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08468 D14 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D15 -1.16992 0.00087 -0.00265 0.10482 0.10217 -1.06774 D16 0.96615 0.00020 -0.00206 0.09494 0.09287 1.05902 D17 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D18 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D19 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D20 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D21 -2.10171 0.00020 0.01966 0.12504 0.14469 -1.95702 D22 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D23 2.07870 0.00064 0.02029 0.12900 0.14931 2.22801 D24 -3.11004 -0.00026 0.02011 0.09646 0.11658 -2.99346 D25 0.02662 0.00003 0.02034 0.11997 0.14035 0.16696 D26 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D27 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D28 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 D29 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.311560 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929955 -1.369698 0.096922 2 1 0 2.311753 -2.156341 0.725602 3 6 0 0.456093 -1.486995 -0.217060 4 1 0 0.277027 -2.437781 -0.712931 5 1 0 -0.091510 -1.528245 0.723169 6 6 0 -0.125935 -0.356337 -1.089512 7 1 0 0.068896 0.597834 -0.605853 8 1 0 0.370465 -0.345758 -2.053531 9 6 0 2.749539 -0.419511 -0.297910 10 1 0 2.436334 0.404556 -0.909315 11 1 0 3.783069 -0.418183 -0.007656 12 6 0 -1.611708 -0.524809 -1.277011 13 1 0 -2.205327 -0.404371 -0.385766 14 6 0 -2.200702 -0.819021 -2.415027 15 1 0 -1.645471 -0.951284 -3.325696 16 1 0 -3.264848 -0.940317 -2.488696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076947 0.000000 3 C 1.511494 2.186347 0.000000 4 H 2.128106 2.507728 1.087173 0.000000 5 H 2.122179 2.483986 1.088853 1.739384 0.000000 6 C 2.580933 3.532277 1.542180 2.153277 2.158789 7 H 2.797966 3.793238 2.155828 3.044624 2.512417 8 H 2.846913 3.843227 2.163881 2.486463 3.053156 9 C 1.315472 2.062962 2.530999 3.218536 3.216124 10 H 2.101645 3.040834 2.824631 3.574920 3.576412 11 H 2.085749 2.392412 3.500712 4.107131 4.096182 12 C 3.891646 4.697436 2.514975 2.746810 2.705292 13 H 4.273805 4.970770 2.878140 3.225503 2.638381 14 C 4.865744 5.658112 3.512237 3.414184 3.847072 15 H 4.967199 5.790061 3.790406 3.568222 4.375042 16 H 5.818571 6.550489 4.393699 4.235636 4.553220 6 7 8 9 10 6 C 0.000000 7 H 1.087348 0.000000 8 H 1.084370 1.754160 0.000000 9 C 2.983115 2.883689 2.957640 0.000000 10 H 2.678928 2.394620 2.477905 1.072846 0.000000 11 H 4.056421 3.896820 3.979537 1.073515 1.817576 12 C 1.507004 2.129604 2.136365 4.471040 4.169600 13 H 2.195777 2.494984 3.069134 4.955668 4.740621 14 C 2.505139 3.229808 2.639234 5.398766 5.026571 15 H 2.768297 3.568805 2.459485 5.363430 4.933390 16 H 3.485903 4.126119 3.709228 6.422120 6.066845 11 12 13 14 15 11 H 0.000000 12 C 5.543127 0.000000 13 H 6.000338 1.077593 0.000000 14 C 6.462323 1.314745 2.071196 0.000000 15 H 6.384563 2.092876 3.042324 1.074753 0.000000 16 H 7.490081 2.091339 2.414981 1.073567 1.822929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994655 0.470910 -0.171171 2 1 0 -2.628553 1.316266 -0.379404 3 6 0 -0.524886 0.808320 -0.068460 4 1 0 -0.200806 1.255800 -1.004772 5 1 0 -0.403072 1.577435 0.692608 6 6 0 0.404150 -0.377693 0.261059 7 1 0 0.070687 -0.839853 1.187092 8 1 0 0.337482 -1.123472 -0.523305 9 6 0 -2.547155 -0.712728 -0.015572 10 1 0 -1.981422 -1.595575 0.211419 11 1 0 -3.609260 -0.847256 -0.094759 12 6 0 1.831939 0.078031 0.418525 13 1 0 2.022131 0.712630 1.268417 14 6 0 2.815745 -0.224330 -0.399556 15 1 0 2.667992 -0.850585 -1.260409 16 1 0 3.813994 0.139556 -0.245830 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770777 1.5383563 1.4522798 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4263873692 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999190 -0.040111 0.000402 0.003061 Ang= -4.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690892894 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 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 -0.000179604 0.000018856 0.001676143 2 1 0.000187069 -0.000492057 -0.000781709 3 6 -0.001514494 -0.001760897 0.000812964 4 1 0.000056948 0.000441471 -0.000192431 5 1 0.000340050 0.000332662 -0.000498602 6 6 0.002056589 0.002420650 -0.000608473 7 1 -0.000093740 -0.000819742 -0.000428546 8 1 0.000004540 -0.000296209 0.000256529 9 6 0.000752665 0.002016470 0.000197018 10 1 -0.000233828 -0.000581760 -0.000608562 11 1 0.000037314 -0.000582361 -0.000229609 12 6 -0.001110993 -0.000426101 0.002356838 13 1 0.000041987 -0.000062701 -0.000409342 14 6 -0.000742462 -0.000515720 -0.002005134 15 1 0.000307856 0.000259164 0.000164163 16 1 0.000090103 0.000048276 0.000298753 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420650 RMS 0.000913685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535855 RMS 0.000475991 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 5 6 DE= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32800 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98863070D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73022 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774828 RMS(Int)= 0.00030459 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R2 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R3 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R4 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R5 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R6 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R7 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R8 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R9 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R10 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 R11 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R12 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R13 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R14 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R15 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 A1 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A2 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A3 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A4 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A5 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A6 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A7 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A8 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A9 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A10 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A11 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A12 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A13 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A14 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A15 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A16 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A17 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A18 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 A19 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A20 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A21 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A22 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A23 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A24 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 D1 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99949 D2 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D3 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D4 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D5 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D6 -0.00523 -0.00019 0.01843 -0.00545 0.01297 0.00775 D7 -3.12131 -0.00095 -0.01208 -0.01074 -0.02282 3.13906 D8 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D9 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D10 3.12548 0.00074 0.00596 0.01294 0.01889 -3.13881 D11 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D12 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D13 -3.08468 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D14 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D15 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D16 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D17 1.14843 -0.00014 -0.02393 -0.00142 -0.02535 1.12308 D18 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D19 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D20 1.16574 0.00002 -0.03477 0.00217 -0.03260 1.13314 D21 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D22 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D23 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D24 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D25 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D26 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D27 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D28 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 D29 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.089685 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930070 -1.367462 0.101457 2 1 0 2.322184 -2.163870 0.710839 3 6 0 0.449546 -1.477873 -0.191779 4 1 0 0.259203 -2.432229 -0.675266 5 1 0 -0.088299 -1.500010 0.753581 6 6 0 -0.129988 -0.354462 -1.076811 7 1 0 0.055004 0.603120 -0.599200 8 1 0 0.373471 -0.350706 -2.036588 9 6 0 2.747738 -0.421446 -0.310935 10 1 0 2.426234 0.399521 -0.921816 11 1 0 3.788762 -0.433762 -0.049480 12 6 0 -1.615337 -0.539414 -1.276228 13 1 0 -2.218188 -0.451831 -0.388101 14 6 0 -2.189759 -0.811554 -2.428921 15 1 0 -1.622052 -0.906168 -3.336445 16 1 0 -3.250961 -0.948116 -2.514577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.513318 2.189084 0.000000 4 H 2.128103 2.499839 1.086639 0.000000 5 H 2.125241 2.500594 1.087875 1.741089 0.000000 6 C 2.580373 3.533101 1.543111 2.151702 2.159711 7 H 2.808913 3.809534 2.156893 3.043160 2.504737 8 H 2.833378 3.825363 2.163241 2.489777 3.052731 9 C 1.316660 2.064257 2.532177 3.220060 3.215525 10 H 2.101308 3.040948 2.822208 3.574300 3.569041 11 H 2.085501 2.392114 3.501540 4.104055 4.100414 12 C 3.892762 4.700146 2.514056 2.730898 2.715642 13 H 4.276225 4.975312 2.864980 3.184636 2.634111 14 C 4.866708 5.660785 3.523452 3.420425 3.875361 15 H 4.964830 5.789587 3.808843 3.598591 4.408327 16 H 5.819156 6.552962 4.401112 4.231655 4.581252 6 7 8 9 10 6 C 0.000000 7 H 1.085955 0.000000 8 H 1.083815 1.754220 0.000000 9 C 2.978651 2.895454 2.935988 0.000000 10 H 2.669605 2.401722 2.453446 1.072627 0.000000 11 H 4.051950 3.913856 3.952178 1.073425 1.819839 12 C 1.510045 2.133960 2.137548 4.470138 4.164313 13 H 2.200995 2.514932 3.073179 4.966619 4.751875 14 C 2.505951 3.223064 2.633715 5.386736 5.004544 15 H 2.763436 3.547249 2.445460 5.337015 4.891204 16 H 3.487129 4.123640 3.704305 6.412317 6.048435 11 12 13 14 15 11 H 0.000000 12 C 5.542595 0.000000 13 H 6.016514 1.076973 0.000000 14 C 6.445710 1.316329 2.072476 0.000000 15 H 6.348560 2.092617 3.042126 1.074636 0.000000 16 H 7.476561 2.091844 2.415537 1.073376 1.824985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996819 0.463266 -0.183021 2 1 0 -2.633771 1.292648 -0.439501 3 6 0 -0.529459 0.815719 -0.070044 4 1 0 -0.200511 1.248580 -1.010899 5 1 0 -0.418969 1.594532 0.681432 6 6 0 0.403422 -0.362064 0.281738 7 1 0 0.081866 -0.799268 1.222351 8 1 0 0.329416 -1.126238 -0.483257 9 6 0 -2.539267 -0.723249 -0.005466 10 1 0 -1.965264 -1.592933 0.248890 11 1 0 -3.597017 -0.872227 -0.111354 12 6 0 1.834336 0.104091 0.405910 13 1 0 2.031870 0.788902 1.213303 14 6 0 2.812216 -0.251432 -0.400364 15 1 0 2.654334 -0.932584 -1.216420 16 1 0 3.811478 0.120600 -0.277062 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519412 1.5415377 1.4527496 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3644618878 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.014253 -0.000299 -0.000504 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690967959 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0018 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 0.000123798 0.000258449 -0.000250116 2 1 -0.000056417 -0.000021814 0.000119201 3 6 0.000155147 -0.000484249 0.000134516 4 1 0.000032805 0.000028709 0.000023940 5 1 0.000021469 0.000092592 -0.000086289 6 6 -0.000205626 0.000482127 0.000039563 7 1 -0.000071765 -0.000006809 -0.000038596 8 1 0.000001892 -0.000086371 -0.000020746 9 6 -0.000148206 -0.000256836 0.000006667 10 1 -0.000033930 0.000018604 0.000011520 11 1 -0.000015851 0.000040203 0.000040976 12 6 -0.000135866 -0.000240632 -0.000278638 13 1 0.000113071 0.000008850 0.000035710 14 6 0.000226244 0.000190791 0.000260559 15 1 -0.000014154 -0.000069724 0.000021190 16 1 0.000007390 0.000046112 -0.000019457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484249 RMS 0.000156383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360027 RMS 0.000086454 Search for a local minimum. Step number 7 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 5 6 7 DE= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9875D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18481655D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05229 0.02090 -0.00080 Iteration 1 RMS(Cart)= 0.00756219 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R2 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R3 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R4 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R5 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R6 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R7 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R8 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R9 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R10 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 R11 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R12 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R13 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R14 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R15 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 A1 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A2 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A3 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A4 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A5 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A6 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A7 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A8 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A9 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A10 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A11 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A12 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A13 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A14 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A15 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A16 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A17 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A18 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 A19 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A20 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A21 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A22 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A23 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A24 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 D1 -0.99949 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D2 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D3 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D4 2.13868 0.00000 0.00070 -0.01187 -0.01117 2.12751 D5 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D6 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D7 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 D8 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D9 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D10 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D11 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D12 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D13 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D14 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D15 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D16 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D17 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D18 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D19 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D20 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D21 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D22 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D23 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D24 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D25 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D26 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D27 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D28 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14105 D29 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.029313 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930000 -1.365457 0.104145 2 1 0 2.320470 -2.154446 0.724310 3 6 0 0.450225 -1.479437 -0.190349 4 1 0 0.262259 -2.433944 -0.674416 5 1 0 -0.088198 -1.502284 0.754553 6 6 0 -0.131160 -0.355534 -1.074457 7 1 0 0.051069 0.602017 -0.595861 8 1 0 0.372990 -0.350235 -2.033918 9 6 0 2.747883 -0.423822 -0.316637 10 1 0 2.427159 0.390087 -0.937327 11 1 0 3.788024 -0.431729 -0.051522 12 6 0 -1.615615 -0.543699 -1.275474 13 1 0 -2.218491 -0.463167 -0.386757 14 6 0 -2.188812 -0.806863 -2.430395 15 1 0 -1.620352 -0.894151 -3.338164 16 1 0 -3.249821 -0.943596 -2.518001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076835 0.000000 3 C 1.513094 2.188619 0.000000 4 H 2.128187 2.504154 1.086617 0.000000 5 H 2.124823 2.495578 1.087778 1.741483 0.000000 6 C 2.580199 3.533006 1.543636 2.152812 2.159203 7 H 2.809154 3.806720 2.157826 3.044311 2.504215 8 H 2.833067 3.828273 2.163286 2.490452 3.052127 9 C 1.316308 2.064295 2.531699 3.216663 3.217744 10 H 2.100897 3.040899 2.821589 3.568062 3.573590 11 H 2.085266 2.392359 3.501123 4.102180 4.101333 12 C 3.892303 4.699617 2.514119 2.731429 2.715308 13 H 4.273767 4.969613 2.862415 3.181325 2.630684 14 C 4.868320 5.665842 3.526284 3.426165 3.878155 15 H 4.967557 5.798458 3.812950 3.607041 4.412217 16 H 5.821010 6.557962 4.404024 4.237292 4.584496 6 7 8 9 10 6 C 0.000000 7 H 1.085894 0.000000 8 H 1.083864 1.754544 0.000000 9 C 2.977892 2.898812 2.931652 0.000000 10 H 2.668287 2.409838 2.443399 1.072645 0.000000 11 H 4.051198 3.915325 3.949556 1.073426 1.819886 12 C 1.509775 2.133629 2.137105 4.469211 4.162971 13 H 2.200333 2.515799 3.072730 4.967024 4.755338 14 C 2.505234 3.219864 2.632211 5.383832 4.996913 15 H 2.762638 3.542935 2.443423 5.332195 4.878077 16 H 3.486500 4.120609 3.702860 6.410040 6.041965 11 12 13 14 15 11 H 0.000000 12 C 5.541652 0.000000 13 H 6.015944 1.076922 0.000000 14 C 6.443783 1.315924 2.072551 0.000000 15 H 6.345580 2.092255 3.042092 1.074621 0.000000 16 H 7.475078 2.091511 2.415917 1.073364 1.824906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997981 0.461069 -0.182511 2 1 0 -2.637912 1.290263 -0.432512 3 6 0 -0.531063 0.816520 -0.076410 4 1 0 -0.204597 1.241086 -1.021873 5 1 0 -0.419950 1.601671 0.668205 6 6 0 0.403802 -0.357233 0.285730 7 1 0 0.084912 -0.785634 1.231218 8 1 0 0.329149 -1.128551 -0.472067 9 6 0 -2.536854 -0.726553 -0.004082 10 1 0 -1.959442 -1.595456 0.245255 11 1 0 -3.595058 -0.877325 -0.102640 12 6 0 1.834250 0.111476 0.402131 13 1 0 2.031274 0.808075 1.199434 14 6 0 2.812140 -0.258107 -0.397115 15 1 0 2.653971 -0.951302 -1.202891 16 1 0 3.811887 0.114137 -0.278579 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417141 1.5423940 1.4525783 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3811299702 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003930 -0.000065 -0.000232 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970209 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0018 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 -0.000102996 -0.000096369 0.000163648 2 1 0.000012354 -0.000007029 -0.000005183 3 6 0.000052299 -0.000004179 0.000052837 4 1 -0.000037683 0.000051810 -0.000003918 5 1 0.000028057 -0.000023085 -0.000029862 6 6 -0.000019611 -0.000094203 -0.000070913 7 1 0.000034057 -0.000041312 0.000038583 8 1 -0.000039575 0.000020637 -0.000008771 9 6 0.000108551 0.000117646 -0.000048691 10 1 -0.000003514 0.000015987 0.000012790 11 1 0.000003374 -0.000004734 -0.000039311 12 6 0.000049425 0.000165804 0.000060508 13 1 0.000016136 -0.000038717 0.000026502 14 6 -0.000079984 -0.000038289 -0.000131812 15 1 -0.000016836 -0.000015619 0.000003416 16 1 -0.000004052 -0.000008347 -0.000019822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165804 RMS 0.000059828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186473 RMS 0.000044222 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52245771D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80223 0.18704 0.01045 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162334 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R2 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R3 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R4 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R5 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R6 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R7 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R8 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R9 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R10 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 R11 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R12 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R13 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R14 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R15 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 A1 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A2 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A3 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A4 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A5 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A6 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A7 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A8 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A9 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A10 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A11 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A12 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A13 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A14 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A15 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A16 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A17 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A18 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 A19 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A20 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A21 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A22 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A23 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A24 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 D1 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01149 D2 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D3 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D4 2.12751 -0.00002 0.00268 -0.00235 0.00032 2.12784 D5 -2.14198 -0.00001 0.00245 -0.00210 0.00035 -2.14164 D6 -0.00454 0.00001 0.00284 -0.00247 0.00037 -0.00418 D7 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 D8 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D9 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D10 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D11 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D12 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D13 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D14 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D15 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D16 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D17 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D18 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D19 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D20 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D21 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D22 -0.97180 0.00000 0.00079 -0.00164 -0.00086 -0.97265 D23 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D24 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D25 0.11864 0.00004 0.00160 -0.00103 0.00057 0.11921 D26 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D27 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D28 3.14105 0.00003 0.00007 0.00121 0.00128 -3.14085 D29 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004075 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-3.972885D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930079 -1.365298 0.104872 2 1 0 2.320731 -2.154715 0.724408 3 6 0 0.450603 -1.480046 -0.190968 4 1 0 0.263143 -2.434547 -0.675133 5 1 0 -0.088542 -1.503056 0.753455 6 6 0 -0.130571 -0.356455 -1.075809 7 1 0 0.053023 0.601077 -0.597745 8 1 0 0.372847 -0.352079 -2.035653 9 6 0 2.747716 -0.422917 -0.315105 10 1 0 2.426685 0.391360 -0.935171 11 1 0 3.787911 -0.430673 -0.050223 12 6 0 -1.615405 -0.542911 -1.275749 13 1 0 -2.217253 -0.462043 -0.386357 14 6 0 -2.189905 -0.806391 -2.430086 15 1 0 -1.622343 -0.895155 -3.338259 16 1 0 -3.251089 -0.942412 -2.516746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076853 0.000000 3 C 1.513122 2.188714 0.000000 4 H 2.128469 2.504135 1.086568 0.000000 5 H 2.124728 2.496017 1.087723 1.741327 0.000000 6 C 2.580320 3.533186 1.543750 2.152677 2.159321 7 H 2.807782 3.805913 2.157454 3.043871 2.504627 8 H 2.834331 3.829058 2.163612 2.489924 3.052335 9 C 1.316432 2.064469 2.531731 3.217046 3.217590 10 H 2.100989 3.041041 2.821506 3.568513 3.573043 11 H 2.085453 2.392696 3.501230 4.102440 4.101560 12 C 3.892671 4.700181 2.514629 2.732758 2.714932 13 H 4.272885 4.969128 2.862161 3.182221 2.629504 14 C 4.869564 5.666978 3.527002 3.427564 3.877628 15 H 4.969496 5.799964 3.813744 3.607911 4.411826 16 H 5.822046 6.558958 4.404636 4.238848 4.583692 6 7 8 9 10 6 C 0.000000 7 H 1.085873 0.000000 8 H 1.083858 1.754529 0.000000 9 C 2.977856 2.896519 2.933480 0.000000 10 H 2.668064 2.406680 2.445815 1.072655 0.000000 11 H 4.051152 3.913269 3.951046 1.073418 1.819837 12 C 1.509792 2.133553 2.137057 4.469235 4.162612 13 H 2.200167 2.515763 3.072603 4.965635 4.753489 14 C 2.505467 3.220119 2.632427 5.385192 4.998227 15 H 2.763016 3.543441 2.443869 5.334781 4.881043 16 H 3.486729 4.120932 3.703088 6.411144 6.042967 11 12 13 14 15 11 H 0.000000 12 C 5.541690 0.000000 13 H 6.014646 1.076931 0.000000 14 C 6.445090 1.316042 2.072716 0.000000 15 H 6.348052 2.092384 3.042241 1.074608 0.000000 16 H 7.476171 2.091683 2.416221 1.073371 1.824810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998354 0.461467 -0.181665 2 1 0 -2.638272 1.290785 -0.431366 3 6 0 -0.531254 0.816526 -0.076369 4 1 0 -0.205123 1.242219 -1.021383 5 1 0 -0.419486 1.600688 0.669111 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.083766 -0.788441 1.227641 8 1 0 0.330102 -1.127570 -0.476085 9 6 0 -2.537189 -0.726402 -0.003847 10 1 0 -1.959671 -1.595355 0.245113 11 1 0 -3.595311 -0.877424 -0.102826 12 6 0 1.834143 0.110358 0.402783 13 1 0 2.029780 0.805739 1.201502 14 6 0 2.813129 -0.257002 -0.396340 15 1 0 2.656073 -0.948025 -1.204180 16 1 0 3.812629 0.115338 -0.275971 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3688560812 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711hexanti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 0.000039 -0.000025 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=4722622. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 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 0.000005096 -0.000047785 -0.000013527 2 1 0.000004157 0.000016097 -0.000004682 3 6 -0.000027185 0.000041150 0.000012839 4 1 0.000013266 0.000001283 0.000000984 5 1 -0.000011591 -0.000003987 -0.000002099 6 6 0.000006452 -0.000011865 -0.000022222 7 1 0.000004950 0.000006628 0.000008733 8 1 0.000001395 0.000002598 0.000010759 9 6 0.000011128 0.000011676 -0.000012996 10 1 -0.000000541 -0.000004858 0.000002490 11 1 -0.000005627 0.000002898 0.000010271 12 6 0.000019702 -0.000035003 0.000015626 13 1 -0.000014608 0.000020082 -0.000004622 14 6 -0.000006569 -0.000025730 -0.000001888 15 1 0.000001011 0.000017694 -0.000001620 16 1 -0.000001037 0.000009120 0.000001954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047785 RMS 0.000015056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021254 RMS 0.000007514 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.36D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.49D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01452 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22238 0.25108 0.28037 0.28818 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30406350D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80444 0.15663 0.03746 0.00222 -0.00075 Iteration 1 RMS(Cart)= 0.00016611 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R2 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R3 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R4 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R5 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R6 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R7 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R8 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R9 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R10 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 R11 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R12 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R13 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R14 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R15 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 A1 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A2 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A3 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A4 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A5 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A6 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A7 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A8 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A9 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A10 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A11 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A12 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A13 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A14 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A15 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A16 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A17 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A18 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 A19 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A20 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A21 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A22 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A23 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A24 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 D1 -1.01149 0.00000 0.00015 -0.00020 -0.00005 -1.01154 D2 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D3 3.13968 0.00000 0.00018 -0.00007 0.00010 3.13978 D4 2.12784 0.00000 0.00032 -0.00014 0.00017 2.12801 D5 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D6 -0.00418 0.00000 0.00034 -0.00002 0.00033 -0.00385 D7 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 D8 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D9 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D10 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D11 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D12 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D13 -3.11256 -0.00001 -0.00037 0.00025 -0.00011 -3.11267 D14 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14141 D15 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D16 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D17 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12399 D18 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D19 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D20 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D21 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D22 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D23 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18507 D24 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D25 0.11921 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D26 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D27 3.12789 0.00001 -0.00001 0.00057 0.00056 3.12845 D28 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 D29 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.110367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5131 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5438 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0839 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5098 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0727 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0734 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 118.8819 -DE/DX = 0.0 ! ! A3 A(3,1,9) 126.8128 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.8098 -DE/DX = 0.0 ! ! A5 A(1,3,5) 108.4507 -DE/DX = 0.0 ! ! A6 A(1,3,6) 115.1486 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.4268 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.6034 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.054 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.0147 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.6135 -DE/DX = 0.0 ! ! A12 A(3,6,12) 110.871 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.9264 -DE/DX = 0.0 ! ! A14 A(7,6,12) 109.4804 -DE/DX = 0.0 ! ! A15 A(8,6,12) 109.8777 -DE/DX = 0.0 ! ! A16 A(1,9,10) 122.817 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.1968 -DE/DX = 0.0 ! ! A18 A(10,9,11) 115.9862 -DE/DX = 0.0 ! ! A19 A(6,12,13) 115.5295 -DE/DX = 0.0 ! ! A20 A(6,12,14) 124.7643 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6998 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8202 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8547 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.325 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -57.9544 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.4229 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 179.8904 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 121.916 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -122.7068 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) -0.2392 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.9267 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.0422 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.0617 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.9073 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.7461 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 60.1854 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) -178.3365 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 179.9877 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -62.0808 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) 59.3973 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 64.3975 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -177.671 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -56.1929 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) 64.585 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) -114.4929 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) -55.7288 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) 125.1933 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -174.0922 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 6.83 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) -0.9154 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) 179.2147 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0425 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1727 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.930079 -1.365298 0.104872 2 1 0 2.320731 -2.154715 0.724408 3 6 0 0.450603 -1.480046 -0.190968 4 1 0 0.263143 -2.434547 -0.675133 5 1 0 -0.088542 -1.503056 0.753455 6 6 0 -0.130571 -0.356455 -1.075809 7 1 0 0.053023 0.601077 -0.597745 8 1 0 0.372847 -0.352079 -2.035653 9 6 0 2.747716 -0.422917 -0.315105 10 1 0 2.426685 0.391360 -0.935171 11 1 0 3.787911 -0.430673 -0.050223 12 6 0 -1.615405 -0.542911 -1.275749 13 1 0 -2.217253 -0.462043 -0.386357 14 6 0 -2.189905 -0.806391 -2.430086 15 1 0 -1.622343 -0.895155 -3.338259 16 1 0 -3.251089 -0.942412 -2.516746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076853 0.000000 3 C 1.513122 2.188714 0.000000 4 H 2.128469 2.504135 1.086568 0.000000 5 H 2.124728 2.496017 1.087723 1.741327 0.000000 6 C 2.580320 3.533186 1.543750 2.152677 2.159321 7 H 2.807782 3.805913 2.157454 3.043871 2.504627 8 H 2.834331 3.829058 2.163612 2.489924 3.052335 9 C 1.316432 2.064469 2.531731 3.217046 3.217590 10 H 2.100989 3.041041 2.821506 3.568513 3.573043 11 H 2.085453 2.392696 3.501230 4.102440 4.101560 12 C 3.892671 4.700181 2.514629 2.732758 2.714932 13 H 4.272885 4.969128 2.862161 3.182221 2.629504 14 C 4.869564 5.666978 3.527002 3.427564 3.877628 15 H 4.969496 5.799964 3.813744 3.607911 4.411826 16 H 5.822046 6.558958 4.404636 4.238848 4.583692 6 7 8 9 10 6 C 0.000000 7 H 1.085873 0.000000 8 H 1.083858 1.754529 0.000000 9 C 2.977856 2.896519 2.933480 0.000000 10 H 2.668064 2.406680 2.445815 1.072655 0.000000 11 H 4.051152 3.913269 3.951046 1.073418 1.819837 12 C 1.509792 2.133553 2.137057 4.469235 4.162612 13 H 2.200167 2.515763 3.072603 4.965635 4.753489 14 C 2.505467 3.220119 2.632427 5.385192 4.998227 15 H 2.763016 3.543441 2.443869 5.334781 4.881043 16 H 3.486729 4.120932 3.703088 6.411144 6.042967 11 12 13 14 15 11 H 0.000000 12 C 5.541690 0.000000 13 H 6.014646 1.076931 0.000000 14 C 6.445090 1.316042 2.072716 0.000000 15 H 6.348052 2.092384 3.042241 1.074608 0.000000 16 H 7.476171 2.091683 2.416221 1.073371 1.824810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.998354 0.461467 -0.181665 2 1 0 -2.638272 1.290785 -0.431366 3 6 0 -0.531254 0.816526 -0.076369 4 1 0 -0.205123 1.242219 -1.021383 5 1 0 -0.419486 1.600688 0.669111 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.083766 -0.788441 1.227641 8 1 0 0.330102 -1.127570 -0.476085 9 6 0 -2.537189 -0.726402 -0.003847 10 1 0 -1.959671 -1.595355 0.245113 11 1 0 -3.595311 -0.877424 -0.102826 12 6 0 1.834143 0.110358 0.402783 13 1 0 2.029780 0.805739 1.201502 14 6 0 2.813129 -0.257002 -0.396340 15 1 0 2.656073 -0.948025 -1.204180 16 1 0 3.812629 0.115338 -0.275971 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490472 1.5419278 1.4521200 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243212 0.403689 0.270206 -0.046826 -0.049009 -0.065706 2 H 0.403689 0.461670 -0.041563 -0.000702 -0.000781 0.002252 3 C 0.270206 -0.041563 5.454853 0.381416 0.384055 0.243091 4 H -0.046826 -0.000702 0.381416 0.503640 -0.027954 -0.043911 5 H -0.049009 -0.000781 0.384055 -0.027954 0.515730 -0.044986 6 C -0.065706 0.002252 0.243091 -0.043911 -0.044986 5.442567 7 H 0.000402 -0.000012 -0.049079 0.003377 -0.001963 0.385757 8 H -0.000168 -0.000008 -0.042658 -0.002019 0.003087 0.391865 9 C 0.546107 -0.044303 -0.070854 0.000888 0.001089 -0.004999 10 H -0.051096 0.002226 -0.002891 0.000057 0.000055 0.000925 11 H -0.051175 -0.002687 0.002538 -0.000050 -0.000052 0.000052 12 C 0.003910 -0.000037 -0.087218 0.000280 -0.000283 0.281985 13 H -0.000039 0.000000 -0.000212 0.000202 0.001523 -0.040230 14 C -0.000027 0.000000 0.000865 0.000936 0.000221 -0.080887 15 H -0.000002 0.000000 0.000070 0.000070 0.000004 -0.001942 16 H 0.000001 0.000000 -0.000070 -0.000011 0.000000 0.002644 7 8 9 10 11 12 1 C 0.000402 -0.000168 0.546107 -0.051096 -0.051175 0.003910 2 H -0.000012 -0.000008 -0.044303 0.002226 -0.002687 -0.000037 3 C -0.049079 -0.042658 -0.070854 -0.002891 0.002538 -0.087218 4 H 0.003377 -0.002019 0.000888 0.000057 -0.000050 0.000280 5 H -0.001963 0.003087 0.001089 0.000055 -0.000052 -0.000283 6 C 0.385757 0.391865 -0.004999 0.000925 0.000052 0.281985 7 H 0.505913 -0.024288 0.000793 0.000507 -0.000017 -0.046797 8 H -0.024288 0.493011 0.000925 0.000386 -0.000016 -0.048447 9 C 0.000793 0.000925 5.208891 0.398957 0.397239 -0.000019 10 H 0.000507 0.000386 0.398957 0.464371 -0.022205 0.000034 11 H -0.000017 -0.000016 0.397239 -0.022205 0.465273 0.000000 12 C -0.046797 -0.048447 -0.000019 0.000034 0.000000 5.262771 13 H -0.000628 0.002180 0.000000 0.000000 0.000000 0.398011 14 C 0.001045 0.001750 0.000000 -0.000001 0.000000 0.545350 15 H 0.000060 0.002215 0.000000 0.000000 0.000000 -0.054688 16 H -0.000061 0.000056 0.000000 0.000000 0.000000 -0.051230 13 14 15 16 1 C -0.000039 -0.000027 -0.000002 0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 C -0.000212 0.000865 0.000070 -0.000070 4 H 0.000202 0.000936 0.000070 -0.000011 5 H 0.001523 0.000221 0.000004 0.000000 6 C -0.040230 -0.080887 -0.001942 0.002644 7 H -0.000628 0.001045 0.000060 -0.000061 8 H 0.002180 0.001750 0.002215 0.000056 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 -0.000001 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398011 0.545350 -0.054688 -0.051230 13 H 0.459689 -0.041034 0.002308 -0.002104 14 C -0.041034 5.195988 0.399760 0.395942 15 H 0.002308 0.399760 0.468385 -0.021593 16 H -0.002104 0.395942 -0.021593 0.466399 Mulliken charges: 1 1 C -0.203477 2 H 0.220257 3 C -0.442548 4 H 0.230609 5 H 0.219266 6 C -0.468477 7 H 0.224991 8 H 0.222129 9 C -0.434713 10 H 0.208675 11 H 0.211099 12 C -0.203620 13 H 0.220334 14 C -0.419907 15 H 0.205355 16 H 0.210028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016780 3 C 0.007326 6 C -0.021357 9 C -0.014939 12 C 0.016714 14 C -0.004524 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= 0.2817 XZ= 0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= -4.5080 XXY= 2.5094 XXZ= -3.7637 XZZ= 4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= 5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= 13.3037 XXXZ= -0.6519 YYYX= 0.3588 YYYZ= 1.4710 ZZZX= -1.0856 ZZZY= 1.8003 XXYY= -182.6134 XXZZ= -185.1284 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= -0.7681 ZZXY= -1.9124 N-N= 2.153688560812D+02 E-N=-9.689050732866D+02 KE= 2.312797276248D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP84|FOpt|RHF|3-21G|C6H10|BN711|21-Oct-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.93 00792131,-1.3652980162,0.1048720782|H,2.3207306283,-2.1547152698,0.724 4082223|C,0.4506031951,-1.4800459917,-0.1909681028|H,0.2631426783,-2.4 345469332,-0.6751330743|H,-0.0885424915,-1.5030560927,0.753454838|C,-0 .1305709262,-0.356454933,-1.0758094315|H,0.0530228041,0.601076716,-0.5 977448444|H,0.3728470589,-0.3520794332,-2.035652572|C,2.7477163153,-0. 4229165283,-0.3151054485|H,2.4266848918,0.391359804,-0.9351710621|H,3. 7879106031,-0.4306728055,-0.0502231089|C,-1.6154045211,-0.5429112212,- 1.2757491103|H,-2.2172532493,-0.4620429085,-0.3863572028|C,-2.18990468 51,-0.8063909696,-2.4300862205|H,-1.6223429488,-0.8951547921,-3.338259 0928|H,-3.251089316,-0.9424116349,-2.5167456376||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6909705|RMSD=4.785e-009|RMSF=1.506e-005|Dipole=- 0.0299508,-0.0695353,0.0883492|Quadrupole=0.5292147,-0.827624,0.298409 3,0.3941845,-0.1433948,-0.6576213|PG=C01 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:17:40 2013.