Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4784. 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=H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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; -------------------------- Optimisation 1 5 hexadiene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.2043 -0.92405 0.09658 H -4.64868 -0.03347 -0.11092 H -6.27401 -0.90214 0.08505 C -4.55318 -2.07975 0.374 H -5.10879 -2.97033 0.58151 C -3.01359 -2.11128 0.39059 H -2.63453 -1.38479 -0.29748 H -2.66283 -1.88622 1.37609 C -2.52438 -3.51233 -0.02092 H -2.87513 -3.73739 -1.00642 H -2.90343 -4.23882 0.66715 C -0.98479 -3.54386 -0.00433 H -0.45568 -4.19042 -0.67284 C -0.30008 -2.75271 0.85697 H 0.76963 -2.77462 0.86849 H -0.82919 -2.10614 1.52547 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 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(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 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(2,1,4,5) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0002 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9998 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -30.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 150.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.9998 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 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 -5.204299 -0.924047 0.096583 2 1 0 -4.648680 -0.033469 -0.110924 3 1 0 -6.274012 -0.902140 0.085053 4 6 0 -4.553175 -2.079748 0.373999 5 1 0 -5.108794 -2.970326 0.581508 6 6 0 -3.013588 -2.111280 0.390588 7 1 0 -2.634533 -1.384791 -0.297476 8 1 0 -2.662835 -1.886220 1.376093 9 6 0 -2.524377 -3.512328 -0.020916 10 1 0 -2.875130 -3.737388 -1.006421 11 1 0 -2.903431 -4.238816 0.667148 12 6 0 -0.984789 -3.543860 -0.004327 13 1 0 -0.455685 -4.190422 -0.672837 14 6 0 -0.300085 -2.752708 0.856966 15 1 0 0.769629 -2.774618 0.868494 16 1 0 -0.829189 -2.106142 1.525473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432625 3.691218 2.148263 3.067328 8 H 3.003658 3.096367 3.959268 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 3.815302 4.203143 4.558766 2.732978 2.845902 11 H 4.075197 4.619117 4.778395 2.732978 2.545589 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.814684 5.931039 6.726079 4.726546 4.971262 14 C 5.288998 5.219325 6.301449 4.333003 4.821506 15 H 6.301450 6.150710 7.330268 5.390697 5.888677 16 H 4.751911 4.643520 5.759386 3.898033 4.466867 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 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.463607 3.572092 3.791962 2.272510 2.483995 14 C 2.827019 2.941697 2.569607 2.509019 3.327561 15 H 3.870548 3.857386 3.581719 3.490808 4.210285 16 H 2.461623 2.665100 1.852818 2.691159 3.641061 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959266 2.105120 2.425200 1.070000 0.000000 16 H 3.096369 2.105120 3.052261 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 2.861878 -0.393654 -0.223382 2 1 0 2.716553 -1.276021 -0.810928 3 1 0 3.851302 -0.029770 -0.040277 4 6 0 1.792790 0.263027 0.288857 5 1 0 1.938115 1.145392 0.876405 6 6 0 0.368758 -0.260692 0.025317 7 1 0 0.341786 -0.760152 -0.920575 8 1 0 0.092090 -0.946385 0.798738 9 6 0 -0.618258 0.921326 0.010007 10 1 0 -0.341590 1.607019 -0.763414 11 1 0 -0.591285 1.420786 0.955899 12 6 0 -2.042290 0.397607 -0.253533 13 1 0 -2.753968 1.014855 -0.760897 14 6 0 -2.394066 -0.845035 0.157150 15 1 0 -3.383492 -1.208916 -0.025956 16 1 0 -1.682386 -1.462284 0.664511 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734605 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 215.1870979897 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) = -231.676370017 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 1.45298 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 5.213583 0.400378 0.393831 0.540960 -0.038723 -0.085469 2 H 0.400378 0.463029 -0.019003 -0.054246 0.001986 -0.001481 3 H 0.393831 -0.019003 0.465545 -0.051101 -0.001325 0.002657 4 C 0.540960 -0.054246 -0.051101 5.282184 0.397980 0.272857 5 H -0.038723 0.001986 -0.001325 0.397980 0.447491 -0.032551 6 C -0.085469 -0.001481 0.002657 0.272857 -0.032551 5.457134 7 H -0.000290 0.001585 0.000064 -0.042722 0.001674 0.391281 8 H -0.000918 0.000269 -0.000061 -0.048421 0.001068 0.384190 9 C 0.002982 0.000026 -0.000072 -0.080433 -0.002174 0.245789 10 H 0.000155 0.000007 -0.000003 -0.001053 0.000435 -0.042307 11 H 0.000054 0.000001 0.000001 0.000065 0.001733 -0.046408 12 C -0.000079 -0.000001 0.000000 0.004818 0.000015 -0.076482 13 H 0.000000 0.000000 0.000000 -0.000028 -0.000001 0.002025 14 C -0.000001 0.000000 0.000000 0.000225 -0.000003 -0.015897 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000215 16 H -0.000005 0.000000 0.000000 0.000121 -0.000002 -0.001222 7 8 9 10 11 12 1 C -0.000290 -0.000918 0.002982 0.000155 0.000054 -0.000079 2 H 0.001585 0.000269 0.000026 0.000007 0.000001 -0.000001 3 H 0.000064 -0.000061 -0.000072 -0.000003 0.000001 0.000000 4 C -0.042722 -0.048421 -0.080433 -0.001053 0.000065 0.004818 5 H 0.001674 0.001068 -0.002174 0.000435 0.001733 0.000015 6 C 0.391281 0.384190 0.245789 -0.042307 -0.046408 -0.076482 7 H 0.474860 -0.023026 -0.043675 -0.001717 0.003068 0.000466 8 H -0.023026 0.499943 -0.046155 0.003261 -0.001967 -0.002173 9 C -0.043675 -0.046155 5.448676 0.385909 0.385192 0.275600 10 H -0.001717 0.003261 0.385909 0.496924 -0.024720 -0.044020 11 H 0.003068 -0.001967 0.385192 -0.024720 0.495507 -0.043581 12 C 0.000466 -0.002173 0.275600 -0.044020 -0.043581 5.279225 13 H 0.000001 -0.000009 -0.030937 -0.001618 0.000649 0.402481 14 C 0.001991 -0.003166 -0.084871 0.002730 -0.000627 0.532715 15 H -0.000044 0.000042 0.002501 -0.000039 -0.000065 -0.048973 16 H -0.000202 0.002530 -0.002230 0.000051 0.000176 -0.053773 13 14 15 16 1 C 0.000000 -0.000001 0.000000 -0.000005 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000028 0.000225 -0.000001 0.000121 5 H -0.000001 -0.000003 0.000000 -0.000002 6 C 0.002025 -0.015897 0.000215 -0.001222 7 H 0.000001 0.001991 -0.000044 -0.000202 8 H -0.000009 -0.003166 0.000042 0.002530 9 C -0.030937 -0.084871 0.002501 -0.002230 10 H -0.001618 0.002730 -0.000039 0.000051 11 H 0.000649 -0.000627 -0.000065 0.000176 12 C 0.402481 0.532715 -0.048973 -0.053773 13 H 0.442208 -0.039914 -0.001488 0.001856 14 C -0.039914 5.244900 0.394556 0.399307 15 H -0.001488 0.394556 0.459104 -0.018584 16 H 0.001856 0.399307 -0.018584 0.460743 Mulliken charges: 1 1 C -0.426459 2 H 0.207450 3 H 0.209468 4 C -0.221206 5 H 0.222398 6 C -0.454331 7 H 0.236685 8 H 0.234594 9 C -0.456130 10 H 0.226006 11 H 0.230923 12 C -0.226238 13 H 0.224772 14 C -0.431945 15 H 0.212777 16 H 0.211234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009540 4 C 0.001192 6 C 0.016949 9 C 0.000799 12 C -0.001466 14 C -0.007934 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= 0.1771 ZZZ= 0.0842 XYY= -1.3480 XXY= 0.4412 XXZ= -4.6547 XZZ= 0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= 6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2395 YYYY= -160.2072 ZZZZ= -72.0122 XXXY= 10.3842 XXXZ= 15.8388 YYYX= 0.1434 YYYZ= 0.1179 ZZZX= 0.6724 ZZZY= 1.4253 XXYY= -178.5089 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= -0.9546 ZZXY= -2.1200 N-N= 2.151870979897D+02 E-N=-9.684523410491D+02 KE= 2.311437171996D+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 0.018588992 -0.049895158 0.011223521 2 1 -0.002967094 0.004054377 -0.001584438 3 1 -0.002011930 0.005373748 -0.000847812 4 6 -0.005950081 0.057916957 -0.011838297 5 1 0.001550744 -0.004004098 0.002022657 6 6 -0.033198362 -0.021409239 -0.003427746 7 1 0.003540598 0.006713618 -0.003389004 8 1 -0.001753305 0.002935266 0.007036917 9 6 0.029138270 0.012559908 -0.001774134 10 1 -0.005018090 -0.003544576 -0.008056590 11 1 -0.004872444 -0.009320934 0.004812356 12 6 0.009769514 0.031775665 0.037695659 13 1 -0.001067937 -0.002989839 -0.002045258 14 6 -0.017556881 -0.033803195 -0.035462958 15 1 0.001914134 0.002802873 0.003728549 16 1 0.009893871 0.000834626 0.001906577 ------------------------------------------------------------------- Cartesian Forces: Max 0.057916957 RMS 0.017618838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042848595 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=-2.78745847D-02 EMin= 2.36824141D-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)= 0.20476718 RMS(Int)= 0.01175348 Iteration 2 RMS(Cart)= 0.01690155 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 0.00214 0.00000 0.00524 0.00524 2.02725 R2 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R3 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R4 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R5 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R6 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R7 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R8 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R9 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R10 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R11 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R12 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R13 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R14 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R15 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 A1 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 A2 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A3 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A4 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A5 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A6 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A7 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A8 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A9 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A10 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A11 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A12 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A13 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A14 1.91063 -0.00747 0.00000 -0.01291 -0.01549 1.89515 A15 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A16 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A17 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A18 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A19 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A20 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A21 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A22 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A23 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A24 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 D1 3.14159 0.00045 0.00000 0.00759 0.00756 -3.13403 D2 0.00000 0.00059 0.00000 0.01094 0.01096 0.01096 D3 0.00000 0.00030 0.00000 0.00498 0.00496 0.00495 D4 3.14159 0.00044 0.00000 0.00833 0.00835 -3.13325 D5 -0.52360 0.00233 0.00000 0.03780 0.03761 -0.48599 D6 1.57080 -0.00172 0.00000 0.00385 0.00422 1.57501 D7 -2.61799 0.00155 0.00000 0.02980 0.02967 -2.58833 D8 2.61799 0.00247 0.00000 0.04116 0.04093 2.65893 D9 -1.57080 -0.00158 0.00000 0.00721 0.00754 -1.56325 D10 0.52360 0.00169 0.00000 0.03315 0.03299 0.55659 D11 1.04720 -0.00353 0.00000 -0.05382 -0.05346 0.99373 D12 -1.04720 0.00372 0.00000 0.01956 0.01964 -1.02756 D13 3.14159 -0.00154 0.00000 -0.04112 -0.04196 3.09964 D14 -1.04720 -0.00421 0.00000 -0.05803 -0.05758 -1.10478 D15 3.14159 0.00304 0.00000 0.01535 0.01552 -3.12607 D16 1.04720 -0.00222 0.00000 -0.04533 -0.04608 1.00112 D17 -3.14159 -0.00399 0.00000 -0.05502 -0.05435 3.08724 D18 1.04720 0.00325 0.00000 0.01837 0.01876 1.06596 D19 -1.04720 -0.00200 0.00000 -0.04231 -0.04284 -1.09004 D20 -2.61799 0.00135 0.00000 0.01986 0.02043 -2.59756 D21 0.52360 0.00251 0.00000 0.04826 0.04867 0.57227 D22 -0.52360 0.00356 0.00000 0.03144 0.03091 -0.49268 D23 2.61799 0.00472 0.00000 0.05984 0.05915 2.67715 D24 1.57080 -0.00513 0.00000 -0.04496 -0.04477 1.52603 D25 -1.57080 -0.00397 0.00000 -0.01656 -0.01653 -1.58732 D26 3.14159 -0.00100 0.00000 -0.02166 -0.02177 3.11982 D27 0.00000 -0.00016 0.00000 -0.00667 -0.00679 -0.00679 D28 0.00000 0.00016 0.00000 0.00674 0.00685 0.00685 D29 3.14159 0.00100 0.00000 0.02172 0.02184 -3.11976 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.875402 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.345329 -0.979429 0.016376 2 1 0 -4.876908 -0.037153 -0.192287 3 1 0 -6.415000 -1.033651 -0.044255 4 6 0 -4.626035 -2.034822 0.333788 5 1 0 -5.119072 -2.968073 0.531176 6 6 0 -3.105018 -2.012880 0.444962 7 1 0 -2.719605 -1.244979 -0.209972 8 1 0 -2.851420 -1.765460 1.463550 9 6 0 -2.483342 -3.380484 0.047915 10 1 0 -2.817270 -3.598393 -0.958692 11 1 0 -2.888018 -4.146486 0.700205 12 6 0 -0.943604 -3.508268 0.052059 13 1 0 -0.542544 -4.193264 -0.670386 14 6 0 -0.075930 -2.908360 0.844129 15 1 0 0.972070 -3.111656 0.741526 16 1 0 -0.365946 -2.224944 1.608910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072773 0.000000 3 H 1.072759 1.838654 0.000000 4 C 1.316051 2.080955 2.084624 0.000000 5 H 2.066620 3.028586 2.398445 1.073781 0.000000 6 C 2.504137 2.729318 3.486288 1.525232 2.230749 7 H 2.648807 2.472471 3.705141 2.134011 3.045619 8 H 2.988602 3.135513 3.938036 2.120890 2.730906 9 C 3.735912 4.118825 4.579745 2.546304 2.711218 10 H 3.768397 4.184724 4.511957 2.717883 2.813415 11 H 4.066479 4.651756 4.762726 2.759363 2.528800 12 C 5.076563 5.251593 6.005763 3.976269 4.237440 13 H 5.819547 6.023997 6.697830 4.726747 4.887684 14 C 5.672082 5.689233 6.669900 4.661219 5.053196 15 H 6.706845 6.673464 7.713907 5.715295 6.096464 16 H 5.374173 5.327243 6.383039 4.450892 4.930107 6 7 8 9 10 6 C 0.000000 7 H 1.080349 0.000000 8 H 1.078448 1.757541 0.000000 9 C 1.553856 2.163956 2.178946 0.000000 10 H 2.137029 2.471573 3.037773 1.082704 0.000000 11 H 2.159748 3.045575 2.500664 1.084437 1.748528 12 C 2.657493 2.888827 2.944393 1.545037 2.130813 13 H 3.544622 3.693773 3.972256 2.223345 2.368833 14 C 3.183801 3.296510 3.064840 2.579241 3.352797 15 H 4.232955 4.244796 4.117358 3.534577 4.181716 16 H 2.983666 3.131833 2.531765 2.873211 3.806301 11 12 13 14 15 11 H 0.000000 12 C 2.146663 0.000000 13 H 2.716976 1.073310 0.000000 14 C 3.075957 1.319136 2.040211 0.000000 15 H 3.996606 2.074240 2.336114 1.072456 0.000000 16 H 3.298320 2.098665 3.016730 1.065860 1.824528 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 2.963912 -0.328708 -0.224176 2 1 0 2.902845 -1.216443 -0.823374 3 1 0 3.934490 0.092178 -0.046284 4 6 0 1.878807 0.225558 0.273143 5 1 0 1.966755 1.117885 0.863925 6 6 0 0.476129 -0.334823 0.061481 7 1 0 0.454736 -0.874005 -0.874455 8 1 0 0.269245 -1.021344 0.867048 9 6 0 -0.590554 0.794432 0.023538 10 1 0 -0.299122 1.477228 -0.764565 11 1 0 -0.550489 1.339305 0.960294 12 6 0 -2.060314 0.398180 -0.240903 13 1 0 -2.643049 1.134653 -0.760539 14 6 0 -2.685320 -0.707582 0.115157 15 1 0 -3.722925 -0.836485 -0.123428 16 1 0 -2.208438 -1.495309 0.651933 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960978 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 212.3076930038 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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) = -231.685300787 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 0.001086970 -0.003935549 0.000043280 2 1 -0.002303759 0.002375003 -0.001145153 3 1 -0.000267692 0.002523597 -0.000091825 4 6 0.004838885 0.001685057 -0.002561832 5 1 0.000812281 -0.002285089 0.002054172 6 6 -0.000957364 -0.006707559 -0.002150521 7 1 0.002756503 0.002479232 0.001256137 8 1 0.004678727 0.000749169 0.004172795 9 6 0.009222046 0.001792197 -0.002326096 10 1 -0.001462221 -0.002722579 -0.000708245 11 1 -0.000800732 -0.002332374 -0.000151744 12 6 -0.007688141 0.006569545 0.004297101 13 1 -0.003494319 -0.002387686 -0.003232515 14 6 -0.006658188 -0.004008113 -0.004907667 15 1 0.001191962 0.001409438 0.001783887 16 1 -0.000954959 0.004795710 0.003668226 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222046 RMS 0.003450158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018066528 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=-3.50642531D-03 EMin= 2.35980351D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315103 RMS(Int)= 0.00289771 Iteration 2 RMS(Cart)= 0.00450970 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 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R2 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R3 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R4 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R5 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R6 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R7 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R8 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R9 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R10 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R11 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R12 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R13 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R14 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R15 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 A1 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 A2 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A3 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A4 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A5 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A6 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A7 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A8 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A9 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A10 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A11 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A12 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A13 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A14 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A15 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A16 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A17 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A18 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A19 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A20 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A21 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A22 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A23 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A24 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 D1 -3.13403 0.00015 -0.00169 0.00000 -0.00173 -3.13576 D2 0.01096 0.00049 -0.00245 0.01538 0.01297 0.02393 D3 0.00495 0.00030 -0.00111 0.00422 0.00307 0.00802 D4 -3.13325 0.00065 -0.00187 0.01960 0.01778 -3.11547 D5 -0.48599 0.00043 -0.00841 0.05690 0.04852 -0.43748 D6 1.57501 0.00129 -0.00094 0.04997 0.04903 1.62405 D7 -2.58833 0.00021 -0.00664 0.04958 0.04300 -2.54533 D8 2.65893 0.00077 -0.00916 0.07191 0.06272 2.72165 D9 -1.56325 0.00162 -0.00169 0.06498 0.06324 -1.50001 D10 0.55659 0.00054 -0.00738 0.06459 0.05720 0.61379 D11 0.99373 0.00047 0.01196 0.05174 0.06379 1.05752 D12 -1.02756 -0.00133 -0.00439 0.04856 0.04418 -0.98337 D13 3.09964 0.00081 0.00939 0.07363 0.08300 -3.10055 D14 -1.10478 -0.00045 0.01288 0.03634 0.04932 -1.05546 D15 -3.12607 -0.00225 -0.00347 0.03316 0.02972 -3.09635 D16 1.00112 -0.00011 0.01031 0.05823 0.06854 1.06966 D17 3.08724 0.00159 0.01216 0.06248 0.07463 -3.12131 D18 1.06596 -0.00021 -0.00420 0.05930 0.05503 1.12099 D19 -1.09004 0.00193 0.00959 0.08437 0.09385 -0.99619 D20 -2.59756 -0.00136 -0.00457 -0.11340 -0.11805 -2.71561 D21 0.57227 -0.00180 -0.01089 -0.14557 -0.15614 0.41614 D22 -0.49268 -0.00055 -0.00692 -0.08738 -0.09442 -0.58710 D23 2.67715 -0.00098 -0.01324 -0.11956 -0.13251 2.54464 D24 1.52603 0.00067 0.01002 -0.09238 -0.08278 1.44325 D25 -1.58732 0.00023 0.00370 -0.12456 -0.12087 -1.70819 D26 3.11982 0.00015 0.00487 0.01625 0.02141 3.14123 D27 -0.00679 -0.00086 0.00152 -0.01033 -0.00851 -0.01531 D28 0.00685 -0.00015 -0.00153 -0.01562 -0.01745 -0.01060 D29 -3.11976 -0.00116 -0.00489 -0.04219 -0.04737 3.11606 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.273467 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 -5.302001 -0.982262 0.048277 2 1 0 -4.847970 -0.041418 -0.203303 3 1 0 -6.374498 -1.020116 0.034501 4 6 0 -4.580566 -2.033310 0.359603 5 1 0 -5.071243 -2.960528 0.600804 6 6 0 -3.064437 -2.043885 0.431021 7 1 0 -2.664997 -1.263198 -0.205807 8 1 0 -2.760060 -1.836589 1.451800 9 6 0 -2.490682 -3.407044 -0.019225 10 1 0 -2.788209 -3.587048 -1.048111 11 1 0 -2.930915 -4.190893 0.593965 12 6 0 -0.978892 -3.535374 0.070482 13 1 0 -0.557966 -4.268750 -0.595453 14 6 0 -0.169249 -2.854248 0.846582 15 1 0 0.889372 -3.031369 0.825152 16 1 0 -0.510659 -2.092272 1.518716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074535 0.000000 3 H 1.073252 1.828849 0.000000 4 C 1.312286 2.087104 2.085772 0.000000 5 H 2.066899 3.036057 2.405072 1.076418 0.000000 6 C 2.506038 2.755581 3.487381 1.517846 2.212765 7 H 2.664071 2.501624 3.725215 2.140599 3.053124 8 H 3.026751 3.212689 3.967307 2.132096 2.707213 9 C 3.713171 4.113165 4.558984 2.529480 2.691302 10 H 3.782344 4.186622 4.541217 2.758316 2.885081 11 H 4.026803 4.639922 4.714349 2.726066 2.468775 12 C 5.020772 5.220388 5.953182 3.913035 4.166416 13 H 5.807001 6.035582 6.691973 4.700067 4.848932 14 C 5.521483 5.559199 6.521398 4.513403 4.909302 15 H 6.567760 6.550925 7.578527 5.579702 5.965256 16 H 5.133350 5.097413 6.143046 4.232158 4.732373 6 7 8 9 10 6 C 0.000000 7 H 1.083777 0.000000 8 H 1.085176 1.756552 0.000000 9 C 1.546001 2.158998 2.168596 0.000000 10 H 2.155339 2.474860 3.051959 1.086062 0.000000 11 H 2.157318 3.046595 2.511538 1.088222 1.755394 12 C 2.589214 2.842898 2.822493 1.519877 2.127804 13 H 3.505149 3.691171 3.867282 2.193163 2.375626 14 C 3.035045 3.141293 2.848547 2.538554 3.314485 15 H 4.094273 4.101566 3.890827 3.504121 4.164432 16 H 2.776186 2.881409 2.264874 2.830968 3.743019 11 12 13 14 15 11 H 0.000000 12 C 2.124648 0.000000 13 H 2.655496 1.076331 0.000000 14 C 3.078512 1.312169 2.057033 0.000000 15 H 3.999066 2.077007 2.375714 1.073549 0.000000 16 H 3.334218 2.097419 3.034634 1.071882 1.822915 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 2.924121 -0.326684 -0.213463 2 1 0 2.885234 -1.185878 -0.857588 3 1 0 3.897262 0.069907 0.004671 4 6 0 1.835094 0.210280 0.284318 5 1 0 1.913595 1.074133 0.921712 6 6 0 0.431521 -0.315839 0.045492 7 1 0 0.404013 -0.868335 -0.886477 8 1 0 0.170432 -0.995943 0.849792 9 6 0 -0.596682 0.836867 -0.019202 10 1 0 -0.330857 1.494478 -0.841647 11 1 0 -0.531442 1.414996 0.900437 12 6 0 -2.042899 0.405907 -0.200184 13 1 0 -2.673979 1.154830 -0.646660 14 6 0 -2.571047 -0.753121 0.115253 15 1 0 -3.612449 -0.947069 -0.059028 16 1 0 -2.002452 -1.555578 0.541508 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117733 1.4914387 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 214.2449086234 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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) = -231.688041559 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 -0.002454020 0.002910917 -0.001902044 2 1 -0.000849619 0.000499116 -0.000291278 3 1 -0.000061866 0.000760152 -0.000398740 4 6 0.004382817 -0.002743224 0.001602527 5 1 0.000326885 -0.000180085 0.001308047 6 6 -0.001686147 -0.002720995 -0.002030425 7 1 0.000888831 0.000860282 0.001702313 8 1 0.000238169 -0.000801727 0.000154222 9 6 0.003092282 0.001534107 0.001995761 10 1 -0.001157214 -0.000590135 0.001455273 11 1 -0.001101821 -0.000752069 -0.002091846 12 6 -0.004687390 -0.001042501 -0.006329016 13 1 -0.000047819 -0.001591939 0.001274418 14 6 0.002902118 0.003129597 0.001527807 15 1 0.000071202 0.000464781 0.001122664 16 1 0.000143593 0.000263722 0.000900318 ------------------------------------------------------------------- Cartesian Forces: Max 0.006329016 RMS 0.001971946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006026062 RMS 0.001346967 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=-2.07139964D-03 EMin= 1.91962311D-03 Quartic linear search produced a step of 0.19729. Iteration 1 RMS(Cart)= 0.10937859 RMS(Int)= 0.00392605 Iteration 2 RMS(Cart)= 0.00700552 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R2 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R3 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R4 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R5 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R6 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R7 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R8 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R9 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R10 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R11 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R12 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R13 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R14 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R15 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 A1 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 A2 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A3 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A4 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A5 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A6 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A7 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A8 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A9 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A10 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A11 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A12 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A13 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A14 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A15 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A16 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A17 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A18 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A19 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A20 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A21 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A22 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A23 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A24 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 D1 -3.13576 0.00018 -0.00034 0.01037 0.01004 -3.12572 D2 0.02393 0.00004 0.00256 -0.00245 0.00010 0.02403 D3 0.00802 -0.00008 0.00061 0.00008 0.00070 0.00872 D4 -3.11547 -0.00023 0.00351 -0.01273 -0.00924 -3.12471 D5 -0.43748 0.00121 0.00957 0.19797 0.20756 -0.22992 D6 1.62405 0.00082 0.00967 0.18912 0.19878 1.82283 D7 -2.54533 0.00071 0.00848 0.18724 0.19570 -2.34964 D8 2.72165 0.00106 0.01237 0.18547 0.19788 2.91953 D9 -1.50001 0.00067 0.01248 0.17662 0.18911 -1.31091 D10 0.61379 0.00056 0.01128 0.17475 0.18602 0.79981 D11 1.05752 -0.00046 0.01258 -0.07800 -0.06538 0.99214 D12 -0.98337 0.00045 0.00872 -0.05617 -0.04744 -1.03081 D13 -3.10055 -0.00032 0.01638 -0.07569 -0.05935 3.12329 D14 -1.05546 -0.00105 0.00973 -0.09084 -0.08107 -1.13653 D15 -3.09635 -0.00014 0.00586 -0.06901 -0.06313 3.12370 D16 1.06966 -0.00091 0.01352 -0.08853 -0.07504 0.99462 D17 -3.12131 -0.00029 0.01472 -0.07725 -0.06251 3.09937 D18 1.12099 0.00062 0.01086 -0.05542 -0.04457 1.07641 D19 -0.99619 -0.00015 0.01852 -0.07493 -0.05648 -1.05267 D20 -2.71561 -0.00089 -0.02329 -0.15277 -0.17600 -2.89160 D21 0.41614 -0.00018 -0.03080 -0.09783 -0.12861 0.28752 D22 -0.58710 -0.00089 -0.01863 -0.15313 -0.17177 -0.75887 D23 2.54464 -0.00018 -0.02614 -0.09819 -0.12438 2.42026 D24 1.44325 -0.00122 -0.01633 -0.16692 -0.18325 1.26000 D25 -1.70819 -0.00051 -0.02385 -0.11198 -0.13586 -1.84405 D26 3.14123 -0.00079 0.00422 -0.04458 -0.04037 3.10085 D27 -0.01531 0.00002 -0.00168 -0.01257 -0.01427 -0.02957 D28 -0.01060 -0.00005 -0.00344 0.01248 0.00906 -0.00154 D29 3.11606 0.00076 -0.00935 0.04449 0.03516 -3.13197 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.409374 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 -5.258007 -0.990919 -0.014363 2 1 0 -4.777782 -0.085380 -0.339202 3 1 0 -6.330253 -0.998651 -0.066335 4 6 0 -4.574669 -2.030949 0.413945 5 1 0 -5.097690 -2.923384 0.715925 6 6 0 -3.067870 -2.091795 0.536468 7 1 0 -2.617815 -1.256326 0.010824 8 1 0 -2.794366 -2.003169 1.584751 9 6 0 -2.501875 -3.409877 -0.029115 10 1 0 -2.814091 -3.513764 -1.063834 11 1 0 -2.941628 -4.246375 0.512619 12 6 0 -0.996423 -3.523543 0.040364 13 1 0 -0.585290 -4.316146 -0.562792 14 6 0 -0.186663 -2.792719 0.776025 15 1 0 0.872113 -2.971522 0.787689 16 1 0 -0.530664 -1.993783 1.406035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075239 0.000000 3 H 1.073533 1.821727 0.000000 4 C 1.316078 2.096122 2.092459 0.000000 5 H 2.072062 3.044651 2.415727 1.077582 0.000000 6 C 2.512377 2.777823 3.493061 1.512996 2.200889 7 H 2.653618 2.481751 3.722169 2.142854 3.070183 8 H 3.106660 3.363547 4.029594 2.130970 2.628108 9 C 3.667129 4.040815 4.524585 2.528679 2.744087 10 H 3.665904 4.016838 4.436686 2.735361 2.954811 11 H 4.030051 4.627196 4.729236 2.754028 2.537763 12 C 4.957648 5.124813 5.902220 3.895027 4.199638 13 H 5.761266 5.960400 6.652582 4.700136 4.892510 14 C 5.439644 5.445346 6.455381 4.468332 4.913133 15 H 6.491875 6.443680 7.516359 5.540017 5.970428 16 H 5.036967 4.972512 6.065756 4.164085 4.711490 6 7 8 9 10 6 C 0.000000 7 H 1.084831 0.000000 8 H 1.086994 1.751054 0.000000 9 C 1.541939 2.157040 2.160774 0.000000 10 H 2.155774 2.507875 3.049145 1.085778 0.000000 11 H 2.158407 3.049106 2.490608 1.089306 1.743040 12 C 2.566498 2.787482 2.815896 1.511334 2.126797 13 H 3.509888 3.717888 3.852509 2.186191 2.421243 14 C 2.974901 2.975994 2.842102 2.527715 3.287608 15 H 4.044811 3.965478 3.875060 3.499017 4.160560 16 H 2.683872 2.616612 2.270766 2.819690 3.691156 11 12 13 14 15 11 H 0.000000 12 C 2.128223 0.000000 13 H 2.591082 1.077519 0.000000 14 C 3.126074 1.315680 2.066922 0.000000 15 H 4.030575 2.086780 2.399132 1.073831 0.000000 16 H 3.418350 2.102892 3.045099 1.074033 1.818270 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 2.880388 -0.322770 -0.288687 2 1 0 2.800845 -1.146597 -0.975069 3 1 0 3.869516 0.063686 -0.131359 4 6 0 1.829438 0.187766 0.317050 5 1 0 1.954714 1.023153 0.986091 6 6 0 0.409364 -0.311702 0.165135 7 1 0 0.341824 -0.990000 -0.678790 8 1 0 0.133822 -0.870640 1.055764 9 6 0 -0.585422 0.848897 -0.037314 10 1 0 -0.280731 1.428999 -0.903085 11 1 0 -0.528655 1.518632 0.819902 12 6 0 -2.021539 0.415328 -0.220940 13 1 0 -2.670721 1.187389 -0.599794 14 6 0 -2.529555 -0.763010 0.069671 15 1 0 -3.575300 -0.968560 -0.061784 16 1 0 -1.941353 -1.573113 0.458638 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265979 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 214.9036568586 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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) = -231.689680479 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 0.000142648 0.000398798 -0.001719742 2 1 0.000427797 -0.000495722 0.000679237 3 1 0.000070587 -0.000575378 0.000128188 4 6 0.000747284 -0.000856500 0.000481129 5 1 -0.000263766 0.000805750 0.001037959 6 6 -0.001066191 0.001837565 -0.000524279 7 1 -0.000653445 0.000066062 0.000667375 8 1 -0.000696083 -0.001108932 -0.000349623 9 6 -0.001475348 0.001611837 -0.000327082 10 1 -0.000245377 0.000717152 -0.000020686 11 1 0.000759742 0.000071315 -0.000698451 12 6 0.000287597 -0.004065391 0.000701373 13 1 0.000691852 0.000656148 0.000688027 14 6 0.001407984 0.001443259 0.001172365 15 1 -0.000229452 0.000186390 -0.000935798 16 1 0.000094170 -0.000692353 -0.000979994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065391 RMS 0.001000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210339 RMS 0.000787536 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=-1.37868399D-03 EMin= 1.17433102D-03 Quartic linear search produced a step of 0.49380. Iteration 1 RMS(Cart)= 0.11429698 RMS(Int)= 0.01726137 Iteration 2 RMS(Cart)= 0.02471770 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 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R2 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R3 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R4 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R5 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R6 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R7 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R8 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R9 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R10 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R11 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R12 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R13 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R14 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R15 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 A1 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 A2 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A3 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A4 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A5 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A6 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A7 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A8 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A9 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A10 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A11 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A12 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A13 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A14 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A15 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A16 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A17 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A18 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A19 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A20 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A21 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A22 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A23 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A24 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 D1 -3.12572 -0.00037 0.00496 -0.01621 -0.01124 -3.13696 D2 0.02403 -0.00038 0.00005 -0.01430 -0.01426 0.00977 D3 0.00872 -0.00007 0.00035 -0.00230 -0.00194 0.00678 D4 -3.12471 -0.00009 -0.00456 -0.00040 -0.00497 -3.12968 D5 -0.22992 0.00064 0.10249 0.15404 0.25654 0.02662 D6 1.82283 0.00078 0.09816 0.15773 0.25587 2.07870 D7 -2.34964 0.00050 0.09664 0.15131 0.24793 -2.10171 D8 2.91953 0.00063 0.09771 0.15588 0.25361 -3.11004 D9 -1.31091 0.00077 0.09338 0.15957 0.25295 -1.05796 D10 0.79981 0.00049 0.09186 0.15315 0.24501 1.04482 D11 0.99214 -0.00026 -0.03228 0.00629 -0.02599 0.96615 D12 -1.03081 0.00015 -0.02342 0.01195 -0.01146 -1.04227 D13 3.12329 0.00016 -0.02931 0.01540 -0.01391 3.10939 D14 -1.13653 -0.00009 -0.04003 0.00665 -0.03338 -1.16992 D15 3.12370 0.00032 -0.03117 0.01232 -0.01886 3.10484 D16 0.99462 0.00033 -0.03706 0.01576 -0.02130 0.97332 D17 3.09937 -0.00061 -0.03087 -0.00089 -0.03176 3.06761 D18 1.07641 -0.00020 -0.02201 0.00478 -0.01723 1.05918 D19 -1.05267 -0.00019 -0.02789 0.00822 -0.01967 -1.07234 D20 -2.89160 -0.00004 -0.08691 -0.09662 -0.18351 -3.07512 D21 0.28752 -0.00076 -0.06351 -0.16841 -0.23199 0.05554 D22 -0.75887 0.00008 -0.08482 -0.08988 -0.17465 -0.93352 D23 2.42026 -0.00065 -0.06142 -0.16167 -0.22313 2.19713 D24 1.26000 -0.00049 -0.09049 -0.09802 -0.18845 1.07155 D25 -1.84405 -0.00122 -0.06709 -0.16981 -0.23693 -2.08098 D26 3.10085 0.00110 -0.01994 0.06830 0.04830 -3.13404 D27 -0.02957 0.00014 -0.00705 0.02242 0.01532 -0.01426 D28 -0.00154 0.00029 0.00447 -0.00684 -0.00231 -0.00385 D29 -3.13197 -0.00066 0.01736 -0.05272 -0.03529 3.11593 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.485619 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.210568 -1.027183 -0.091988 2 1 0 -4.690237 -0.178954 -0.498997 3 1 0 -6.280354 -1.004434 -0.180362 4 6 0 -4.579252 -2.029516 0.480573 5 1 0 -5.143393 -2.861280 0.870804 6 6 0 -3.086447 -2.132021 0.657712 7 1 0 -2.600072 -1.243856 0.267803 8 1 0 -2.860374 -2.186222 1.720473 9 6 0 -2.514760 -3.380128 -0.042172 10 1 0 -2.805766 -3.362108 -1.088761 11 1 0 -2.980353 -4.269818 0.380409 12 6 0 -1.015652 -3.532167 0.051826 13 1 0 -0.620995 -4.372386 -0.495266 14 6 0 -0.184169 -2.750652 0.708448 15 1 0 0.873782 -2.933859 0.713305 16 1 0 -0.504363 -1.883719 1.255197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075125 0.000000 3 H 1.073671 1.819731 0.000000 4 C 1.315697 2.096773 2.093174 0.000000 5 H 2.072533 3.045748 2.417748 1.078131 0.000000 6 C 2.508905 2.779314 3.489249 1.506768 2.192773 7 H 2.644067 2.467952 3.715192 2.140021 3.073785 8 H 3.186189 3.507645 4.087305 2.125194 2.527809 9 C 3.578577 3.897294 4.454516 2.521813 2.830625 10 H 3.496927 3.745867 4.296112 2.717326 3.091153 11 H 3.963799 4.520202 4.676238 2.754172 2.627396 12 C 4.888041 5.004999 5.844693 3.891148 4.261345 13 H 5.693610 5.843253 6.593224 4.702031 4.960007 14 C 5.373615 5.326932 6.403338 4.459677 4.963114 15 H 6.426759 6.325938 7.463444 5.532412 6.019674 16 H 4.969601 4.848192 6.016315 4.150425 4.756468 6 7 8 9 10 6 C 0.000000 7 H 1.085094 0.000000 8 H 1.087892 1.751017 0.000000 9 C 1.540920 2.160329 2.156798 0.000000 10 H 2.154545 2.523800 3.045896 1.086442 0.000000 11 H 2.158316 3.051842 2.480229 1.089449 1.735765 12 C 2.572100 2.791666 2.828241 1.509728 2.129406 13 H 3.525201 3.779777 3.834530 2.185455 2.479137 14 C 2.967912 2.881179 2.916307 2.528108 3.236760 15 H 4.040972 3.888733 3.939196 3.500304 4.119456 16 H 2.661918 2.403408 2.420491 2.822075 3.602254 11 12 13 14 15 11 H 0.000000 12 C 2.124181 0.000000 13 H 2.518709 1.077511 0.000000 14 C 3.199081 1.316542 2.066341 0.000000 15 H 4.092672 2.089375 2.400909 1.073708 0.000000 16 H 3.548134 2.104020 3.044863 1.073793 1.815413 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 2.822491 -0.308431 -0.374387 2 1 0 2.677632 -1.079238 -1.109756 3 1 0 3.826651 0.058340 -0.274836 4 6 0 1.834398 0.155998 0.359804 5 1 0 2.026849 0.932890 1.082138 6 6 0 0.404015 -0.312945 0.293115 7 1 0 0.304623 -1.113436 -0.432670 8 1 0 0.119593 -0.716235 1.262635 9 6 0 -0.554895 0.835900 -0.074422 10 1 0 -0.224638 1.286688 -1.006129 11 1 0 -0.477010 1.619272 0.678679 12 6 0 -2.005302 0.437561 -0.204513 13 1 0 -2.656002 1.234535 -0.524596 14 6 0 -2.518115 -0.754169 0.019291 15 1 0 -3.566829 -0.947175 -0.106388 16 1 0 -1.926425 -1.599123 0.317597 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167397 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 215.3409043703 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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 -0.000329441 0.001319361 -0.001247411 2 1 0.000823670 -0.000568426 0.000721979 3 1 0.000106185 -0.000981570 0.000043240 4 6 -0.001687251 -0.001615093 0.000944121 5 1 -0.000224376 0.000796904 -0.000227324 6 6 0.002233587 0.002795318 0.001520180 7 1 -0.001339393 -0.000354510 -0.000428290 8 1 0.000229516 -0.000534826 -0.000946366 9 6 -0.003168033 -0.001968953 0.000118560 10 1 0.000955282 0.001167990 -0.000389787 11 1 0.000533684 0.000648739 0.000204178 12 6 0.001835347 -0.000292747 -0.001103139 13 1 0.000105130 -0.000092210 0.001250419 14 6 0.000889044 0.002104796 -0.000389509 15 1 -0.000354384 -0.001044158 -0.000292257 16 1 -0.000608568 -0.001380615 0.000221407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168033 RMS 0.001152860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001904938 RMS 0.000703402 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=-9.58030887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596350 RMS(Int)= 0.00273122 Iteration 2 RMS(Cart)= 0.00493690 RMS(Int)= 0.00005820 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 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R2 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R3 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R4 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R5 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R6 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R7 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R8 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R9 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R10 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R11 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R12 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R13 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R14 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R15 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 A1 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 A2 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A3 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A4 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A5 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A6 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A7 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A8 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A9 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A10 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A11 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A12 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A13 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A14 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A15 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A16 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A17 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A18 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A19 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A20 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A21 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A22 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A23 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A24 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 D1 -3.13696 -0.00012 -0.00089 0.00039 -0.00052 -3.13748 D2 0.00977 -0.00043 -0.00113 -0.02412 -0.02523 -0.01546 D3 0.00678 -0.00021 -0.00015 -0.00156 -0.00173 0.00504 D4 -3.12968 -0.00052 -0.00039 -0.02607 -0.02645 3.12706 D5 0.02662 0.00003 0.02034 0.11997 0.14035 0.16696 D6 2.07870 0.00064 0.02029 0.12899 0.14930 2.22801 D7 -2.10171 0.00020 0.01966 0.12504 0.14469 -1.95702 D8 -3.11004 -0.00026 0.02011 0.09646 0.11658 -2.99346 D9 -1.05796 0.00035 0.02006 0.10549 0.12554 -0.93242 D10 1.04482 -0.00010 0.01943 0.10153 0.12093 1.16574 D11 0.96615 0.00020 -0.00206 0.09494 0.09287 1.05902 D12 -1.04227 -0.00017 -0.00091 0.08970 0.08878 -0.95349 D13 3.10939 -0.00009 -0.00110 0.09024 0.08912 -3.08468 D14 -1.16992 0.00087 -0.00265 0.10482 0.10217 -1.06774 D15 3.10484 0.00050 -0.00150 0.09958 0.09809 -3.08025 D16 0.97332 0.00058 -0.00169 0.10012 0.09843 1.07175 D17 3.06761 0.00027 -0.00252 0.09584 0.09333 -3.12225 D18 1.05918 -0.00010 -0.00137 0.09061 0.08925 1.14843 D19 -1.07234 -0.00001 -0.00156 0.09114 0.08959 -0.98276 D20 -3.07512 -0.00022 -0.01455 -0.07521 -0.08978 3.11829 D21 0.05554 0.00023 -0.01840 -0.04237 -0.06076 -0.00523 D22 -0.93352 -0.00046 -0.01385 -0.07928 -0.09314 -1.02666 D23 2.19713 -0.00001 -0.01770 -0.04643 -0.06413 2.13301 D24 1.07155 -0.00023 -0.01495 -0.07656 -0.09151 0.98004 D25 -2.08098 0.00022 -0.01879 -0.04372 -0.06249 -2.14347 D26 -3.13404 -0.00057 0.00383 -0.02752 -0.02367 3.12548 D27 -0.01426 0.00063 0.00121 0.01449 0.01572 0.00146 D28 -0.00385 -0.00010 -0.00018 0.00674 0.00655 0.00270 D29 3.11593 0.00110 -0.00280 0.04875 0.04594 -3.12131 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.296168 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.229929 -1.088801 -0.116746 2 1 0 -4.724820 -0.282596 -0.616738 3 1 0 -6.301206 -1.090822 -0.186798 4 6 0 -4.574689 -2.018121 0.543238 5 1 0 -5.119602 -2.811681 1.027529 6 6 0 -3.075111 -2.094007 0.671951 7 1 0 -2.623711 -1.185923 0.287922 8 1 0 -2.808842 -2.177767 1.722861 9 6 0 -2.513190 -3.314586 -0.084851 10 1 0 -2.764117 -3.217880 -1.138241 11 1 0 -3.018358 -4.213381 0.265254 12 6 0 -1.022337 -3.527154 0.044717 13 1 0 -0.653474 -4.396968 -0.472178 14 6 0 -0.173450 -2.784556 0.721773 15 1 0 0.871007 -3.029006 0.764055 16 1 0 -0.471143 -1.915054 1.275257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074753 0.000000 3 H 1.073567 1.822929 0.000000 4 C 1.314745 2.092876 2.091339 0.000000 5 H 2.071196 3.042324 2.414981 1.077593 0.000000 6 C 2.505139 2.768297 3.485903 1.507004 2.195777 7 H 2.639234 2.459485 3.709228 2.136365 3.069134 8 H 3.229808 3.568805 4.126118 2.129604 2.494984 9 C 3.512237 3.790406 4.393699 2.514975 2.878140 10 H 3.414185 3.568223 4.235637 2.746810 3.225503 11 H 3.847072 4.375042 4.553220 2.705293 2.638381 12 C 4.865744 4.967199 5.818571 3.891646 4.273805 13 H 5.658112 5.790061 6.550490 4.697436 4.970770 14 C 5.398766 5.363430 6.422120 4.471040 4.955668 15 H 6.462323 6.384562 7.490081 5.543127 6.000338 16 H 5.026570 4.933390 6.066845 4.169600 4.740621 6 7 8 9 10 6 C 0.000000 7 H 1.084370 0.000000 8 H 1.087348 1.754160 0.000000 9 C 1.542180 2.163881 2.155828 0.000000 10 H 2.153277 2.486463 3.044624 1.087173 0.000000 11 H 2.158789 3.053156 2.512417 1.088853 1.739384 12 C 2.580933 2.846913 2.797966 1.511494 2.128106 13 H 3.532277 3.843227 3.793239 2.186347 2.507728 14 C 2.983115 2.957640 2.883689 2.530999 3.218536 15 H 4.056421 3.979537 3.896820 3.500712 4.107131 16 H 2.678928 2.477905 2.394621 2.824631 3.574920 11 12 13 14 15 11 H 0.000000 12 C 2.122179 0.000000 13 H 2.483986 1.076947 0.000000 14 C 3.216124 1.315472 2.062962 0.000000 15 H 4.096182 2.085749 2.392412 1.073515 0.000000 16 H 3.576412 2.101645 3.040834 1.072846 1.817576 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 2.815745 -0.224331 -0.399556 2 1 0 2.667992 -0.850586 -1.260409 3 1 0 3.813994 0.139556 -0.245830 4 6 0 1.831939 0.078031 0.418524 5 1 0 2.022131 0.712630 1.268417 6 6 0 0.404150 -0.377693 0.261059 7 1 0 0.337482 -1.123472 -0.523305 8 1 0 0.070688 -0.839852 1.187092 9 6 0 -0.524886 0.808320 -0.068460 10 1 0 -0.200806 1.255800 -1.004772 11 1 0 -0.403073 1.577435 0.692608 12 6 0 -1.994655 0.470910 -0.171171 13 1 0 -2.628554 1.316266 -0.379404 14 6 0 -2.547155 -0.712728 -0.015572 15 1 0 -3.609260 -0.847256 -0.094759 16 1 0 -1.981422 -1.595575 0.211419 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770772 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 215.4263864020 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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 -0.000859754 0.001645236 -0.001179728 2 1 0.000328153 -0.000047249 0.000281018 3 1 0.000106144 -0.000256376 0.000150694 4 6 -0.001022055 -0.002368542 0.000562038 5 1 0.000019790 0.000356371 -0.000214158 6 6 0.002149597 0.001523114 0.001875802 7 1 0.000000915 -0.000349070 -0.000178093 8 1 -0.000155892 0.000085719 -0.000912561 9 6 -0.001565070 -0.001451322 -0.001224571 10 1 0.000070929 0.000345879 0.000332422 11 1 0.000333607 0.000594902 0.000098503 12 6 -0.000101076 -0.001549116 0.000657398 13 1 0.000125049 0.000542715 -0.000760281 14 6 0.000864844 0.000594869 0.001889351 15 1 -0.000003646 -0.000006005 -0.000627068 16 1 -0.000291536 0.000338875 -0.000750765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002368542 RMS 0.000913684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001535843 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=-3.98863744D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73022 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774812 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 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R2 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R3 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R4 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R5 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R6 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R7 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R8 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R9 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R10 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R11 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R12 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R13 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R14 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R15 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 A1 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 A2 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A3 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A4 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A5 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A6 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A7 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A8 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A9 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A10 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A11 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A12 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A13 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A14 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A15 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A16 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A17 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A18 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A19 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A20 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A21 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A22 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A23 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A24 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 D1 -3.13748 -0.00019 0.00024 -0.00492 -0.00468 3.14103 D2 -0.01546 -0.00013 0.00693 -0.01095 -0.00402 -0.01948 D3 0.00504 -0.00005 0.00048 -0.00273 -0.00224 0.00280 D4 3.12706 0.00001 0.00718 -0.00876 -0.00158 3.12547 D5 0.16696 -0.00037 -0.04011 0.00089 -0.03923 0.12774 D6 2.22801 0.00000 -0.04252 0.00779 -0.03474 2.19327 D7 -1.95702 -0.00004 -0.04121 0.00801 -0.03320 -1.99022 D8 -2.99346 -0.00031 -0.03368 -0.00495 -0.03863 -3.03209 D9 -0.93242 0.00006 -0.03609 0.00194 -0.03414 -0.96656 D10 1.16574 0.00002 -0.03477 0.00217 -0.03260 1.13314 D11 1.05902 -0.00006 -0.02483 0.00115 -0.02367 1.03535 D12 -0.95349 -0.00026 -0.02385 -0.00426 -0.02810 -0.98159 D13 -3.08468 -0.00028 -0.02392 -0.00648 -0.03039 -3.11506 D14 -1.06774 0.00016 -0.02727 0.00964 -0.01764 -1.08539 D15 -3.08025 -0.00003 -0.02630 0.00423 -0.02208 -3.10233 D16 1.07175 -0.00005 -0.02637 0.00201 -0.02436 1.04739 D17 -3.12225 0.00005 -0.02490 0.00399 -0.02091 3.14002 D18 1.14843 -0.00014 -0.02393 -0.00142 -0.02535 1.12308 D19 -0.98276 -0.00017 -0.02400 -0.00364 -0.02763 -1.01039 D20 3.11829 0.00039 0.02583 0.00864 0.03447 -3.13043 D21 -0.00523 -0.00019 0.01843 -0.00545 0.01297 0.00775 D22 -1.02666 0.00003 0.02666 0.00050 0.02717 -0.99949 D23 2.13301 -0.00056 0.01926 -0.01358 0.00567 2.13868 D24 0.98004 0.00048 0.02634 0.00681 0.03316 1.01320 D25 -2.14347 -0.00011 0.01894 -0.00727 0.01166 -2.13181 D26 3.12548 0.00074 0.00596 0.01294 0.01889 -3.13881 D27 0.00146 -0.00033 -0.00438 0.00394 -0.00044 0.00102 D28 0.00270 0.00013 -0.00175 -0.00174 -0.00348 -0.00078 D29 -3.12131 -0.00095 -0.01208 -0.01074 -0.02282 3.13906 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.083001 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.219263 -1.072869 -0.115766 2 1 0 -4.699604 -0.255100 -0.580577 3 1 0 -6.288949 -1.069477 -0.204621 4 6 0 -4.579033 -2.024433 0.530263 5 1 0 -5.135009 -2.827702 0.983607 6 6 0 -3.078472 -2.105155 0.678710 7 1 0 -2.620191 -1.203408 0.289498 8 1 0 -2.822120 -2.182255 1.731154 9 6 0 -2.518083 -3.334708 -0.066511 10 1 0 -2.779875 -3.251075 -1.117822 11 1 0 -3.012287 -4.230826 0.302553 12 6 0 -1.021897 -3.530508 0.048477 13 1 0 -0.644140 -4.385894 -0.485358 14 6 0 -0.175946 -2.773267 0.715220 15 1 0 0.873951 -2.996019 0.733599 16 1 0 -0.482055 -1.905609 1.266578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074636 0.000000 3 H 1.073376 1.824985 0.000000 4 C 1.316329 2.092617 2.091844 0.000000 5 H 2.072476 3.042126 2.415537 1.076973 0.000000 6 C 2.505951 2.763436 3.487129 1.510045 2.200995 7 H 2.633715 2.445460 3.704305 2.137548 3.073179 8 H 3.223064 3.547249 4.123640 2.133961 2.514932 9 C 3.523452 3.808843 4.401112 2.514056 2.864980 10 H 3.420425 3.598591 4.231655 2.730898 3.184636 11 H 3.875361 4.408327 4.581252 2.715642 2.634111 12 C 4.866708 4.964830 5.819156 3.892762 4.276225 13 H 5.660785 5.789587 6.552962 4.700146 4.975312 14 C 5.386736 5.337015 6.412317 4.470138 4.966619 15 H 6.445710 6.348560 7.476561 5.542595 6.016514 16 H 5.004544 4.891204 6.048435 4.164313 4.751875 6 7 8 9 10 6 C 0.000000 7 H 1.083815 0.000000 8 H 1.085955 1.754220 0.000000 9 C 1.543111 2.163241 2.156893 0.000000 10 H 2.151702 2.489777 3.043160 1.086639 0.000000 11 H 2.159711 3.052731 2.504737 1.087875 1.741089 12 C 2.580373 2.833378 2.808913 1.513318 2.128103 13 H 3.533101 3.825363 3.809534 2.189084 2.499839 14 C 2.978651 2.935988 2.895454 2.532177 3.220060 15 H 4.051950 3.952178 3.913856 3.501540 4.104055 16 H 2.669605 2.453446 2.401722 2.822208 3.574300 11 12 13 14 15 11 H 0.000000 12 C 2.125241 0.000000 13 H 2.500594 1.076738 0.000000 14 C 3.215525 1.316660 2.064257 0.000000 15 H 4.100414 2.085501 2.392114 1.073425 0.000000 16 H 3.569041 2.101308 3.040948 1.072627 1.819839 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 2.812216 -0.251432 -0.400364 2 1 0 2.654334 -0.932584 -1.216420 3 1 0 3.811478 0.120600 -0.277062 4 6 0 1.834336 0.104091 0.405910 5 1 0 2.031870 0.788902 1.213303 6 6 0 0.403422 -0.362064 0.281738 7 1 0 0.329416 -1.126238 -0.483257 8 1 0 0.081865 -0.799268 1.222351 9 6 0 -0.529459 0.815719 -0.070044 10 1 0 -0.200511 1.248580 -1.010899 11 1 0 -0.418969 1.594532 0.681432 12 6 0 -1.996819 0.463266 -0.183021 13 1 0 -2.633771 1.292648 -0.439501 14 6 0 -2.539267 -0.723249 -0.005466 15 1 0 -3.597017 -0.872227 -0.111354 16 1 0 -1.965264 -1.592933 0.248890 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519411 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 215.3644615301 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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 0.000247619 -0.000164153 0.000259276 2 1 -0.000016773 -0.000046226 -0.000055614 3 1 0.000008877 0.000035564 0.000034867 4 6 -0.000160880 0.000164191 -0.000318063 5 1 0.000114900 -0.000027126 0.000014159 6 6 -0.000178221 0.000140334 0.000474173 7 1 -0.000003560 -0.000013296 -0.000087775 8 1 -0.000073725 0.000031520 -0.000016060 9 6 0.000135760 -0.000303487 -0.000407589 10 1 0.000035322 -0.000010593 0.000033373 11 1 0.000022265 0.000115291 0.000051884 12 6 0.000125444 0.000331861 0.000137169 13 1 -0.000051931 -0.000119898 0.000028196 14 6 -0.000160911 -0.000106387 -0.000225317 15 1 -0.000011836 -0.000023157 0.000053576 16 1 -0.000032350 -0.000004438 0.000023746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474173 RMS 0.000156385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000360034 RMS 0.000086455 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 3.9874D-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=-1.18483787D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05229 0.02090 -0.00080 Iteration 1 RMS(Cart)= 0.00756218 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 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R2 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R3 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R4 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R5 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R6 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R7 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R8 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R9 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R10 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R11 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R12 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R13 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R14 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 A1 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 A2 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A3 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A4 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A5 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A6 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A7 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A8 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A9 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A10 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A11 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A12 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A13 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A14 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A15 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A16 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A17 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A18 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A19 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A20 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A21 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A22 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A23 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A24 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 D1 3.14103 0.00004 0.00034 -0.00032 0.00002 3.14105 D2 -0.01948 0.00008 0.00079 0.00282 0.00361 -0.01587 D3 0.00280 0.00002 0.00020 -0.00073 -0.00053 0.00227 D4 3.12547 0.00007 0.00064 0.00241 0.00305 3.12853 D5 0.12774 -0.00006 0.00022 -0.00932 -0.00910 0.11864 D6 2.19327 -0.00005 -0.00028 -0.00842 -0.00871 2.18456 D7 -1.99022 0.00000 -0.00031 -0.00768 -0.00798 -1.99820 D8 -3.03209 -0.00001 0.00065 -0.00629 -0.00564 -3.03772 D9 -0.96656 0.00000 0.00015 -0.00539 -0.00524 -0.97180 D10 1.13314 0.00005 0.00012 -0.00464 -0.00452 1.12862 D11 1.03535 0.00000 -0.00017 -0.00062 -0.00079 1.03456 D12 -0.98159 -0.00003 0.00024 -0.00176 -0.00152 -0.98311 D13 -3.11506 0.00002 0.00040 -0.00033 0.00007 -3.11500 D14 -1.08539 0.00002 -0.00080 0.00096 0.00016 -1.08523 D15 -3.10233 -0.00001 -0.00039 -0.00018 -0.00057 -3.10289 D16 1.04739 0.00004 -0.00023 0.00125 0.00101 1.04840 D17 3.14002 -0.00001 -0.00039 -0.00014 -0.00053 3.13950 D18 1.12308 -0.00004 0.00003 -0.00128 -0.00125 1.12183 D19 -1.01039 0.00001 0.00018 0.00015 0.00033 -1.01006 D20 -3.13043 -0.00012 -0.00084 -0.01360 -0.01444 3.13832 D21 0.00775 -0.00007 0.00010 -0.01239 -0.01229 -0.00454 D22 -0.99949 -0.00005 -0.00023 -0.01308 -0.01331 -1.01281 D23 2.13868 0.00000 0.00070 -0.01187 -0.01117 2.12751 D24 1.01320 0.00001 -0.00071 -0.01161 -0.01232 1.00088 D25 -2.13181 0.00006 0.00022 -0.01039 -0.01017 -2.14198 D26 -3.13881 -0.00008 -0.00085 -0.00162 -0.00247 -3.14128 D27 0.00102 0.00000 -0.00027 -0.00065 -0.00092 0.00010 D28 -0.00078 -0.00003 0.00012 -0.00035 -0.00024 -0.00101 D29 3.13906 0.00005 0.00070 0.00061 0.00131 3.14037 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.027588 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.218142 -1.069714 -0.112042 2 1 0 -4.697362 -0.248939 -0.570220 3 1 0 -6.287734 -1.064577 -0.201799 4 6 0 -4.579499 -2.026754 0.526601 5 1 0 -5.135839 -2.833226 0.973646 6 6 0 -3.079589 -2.107766 0.678678 7 1 0 -2.620523 -1.205713 0.290966 8 1 0 -2.825949 -2.185853 1.731643 9 6 0 -2.517421 -3.336606 -0.067466 10 1 0 -2.776877 -3.252438 -1.119290 11 1 0 -3.012259 -4.232581 0.300807 12 6 0 -1.021739 -3.532243 0.051343 13 1 0 -0.644740 -4.394856 -0.471481 14 6 0 -0.176188 -2.768878 0.710876 15 1 0 0.873226 -2.993379 0.734762 16 1 0 -0.482337 -1.894780 1.251979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074621 0.000000 3 H 1.073364 1.824906 0.000000 4 C 1.315924 2.092255 2.091511 0.000000 5 H 2.072551 3.042092 2.415917 1.076922 0.000000 6 C 2.505234 2.762638 3.486500 1.509775 2.200333 7 H 2.632211 2.443423 3.702860 2.137105 3.072730 8 H 3.219864 3.542935 4.120609 2.133629 2.515799 9 C 3.526284 3.812950 4.404024 2.514119 2.862415 10 H 3.426165 3.607041 4.237292 2.731429 3.181325 11 H 3.878155 4.412217 4.584496 2.715308 2.630684 12 C 4.868320 4.967557 5.821010 3.892303 4.273767 13 H 5.665842 5.798458 6.557962 4.699617 4.969613 14 C 5.383832 5.332195 6.410040 4.469211 4.967024 15 H 6.443783 6.345580 7.475077 5.541652 6.015944 16 H 4.996913 4.878077 6.041965 4.162971 4.755338 6 7 8 9 10 6 C 0.000000 7 H 1.083864 0.000000 8 H 1.085894 1.754544 0.000000 9 C 1.543636 2.163286 2.157826 0.000000 10 H 2.152812 2.490452 3.044311 1.086617 0.000000 11 H 2.159203 3.052127 2.504215 1.087778 1.741483 12 C 2.580199 2.833067 2.809154 1.513094 2.128187 13 H 3.533006 3.828273 3.806720 2.188619 2.504154 14 C 2.977892 2.931652 2.898812 2.531699 3.216663 15 H 4.051198 3.949556 3.915325 3.501123 4.102180 16 H 2.668287 2.443399 2.409838 2.821589 3.568062 11 12 13 14 15 11 H 0.000000 12 C 2.124823 0.000000 13 H 2.495578 1.076835 0.000000 14 C 3.217744 1.316308 2.064295 0.000000 15 H 4.101333 2.085266 2.392359 1.073426 0.000000 16 H 3.573590 2.100897 3.040899 1.072645 1.819886 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 2.812140 -0.258107 -0.397115 2 1 0 2.653971 -0.951302 -1.202891 3 1 0 3.811887 0.114137 -0.278579 4 6 0 1.834250 0.111476 0.402131 5 1 0 2.031274 0.808075 1.199434 6 6 0 0.403802 -0.357233 0.285730 7 1 0 0.329149 -1.128551 -0.472067 8 1 0 0.084912 -0.785634 1.231218 9 6 0 -0.531063 0.816520 -0.076410 10 1 0 -0.204597 1.241086 -1.021873 11 1 0 -0.419950 1.601671 0.668205 12 6 0 -1.997981 0.461069 -0.182511 13 1 0 -2.637912 1.290263 -0.432512 14 6 0 -2.536853 -0.726553 -0.004082 15 1 0 -3.595058 -0.877325 -0.102640 16 1 0 -1.959442 -1.595456 0.245255 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417140 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 215.3811300680 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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 -0.000087849 0.000105779 -0.000079572 2 1 -0.000017452 -0.000009436 -0.000012060 3 1 -0.000005389 0.000015117 -0.000014881 4 6 0.000060719 0.000007599 0.000172773 5 1 0.000015302 -0.000038760 -0.000026931 6 6 -0.000027730 0.000029708 -0.000112408 7 1 -0.000038809 0.000014987 0.000018391 8 1 0.000033601 -0.000050512 -0.000025977 9 6 0.000054387 -0.000049296 0.000012510 10 1 -0.000035076 0.000022286 0.000048914 11 1 0.000025413 0.000019598 -0.000034378 12 6 -0.000100233 -0.000190225 -0.000021045 13 1 0.000011719 0.000002434 -0.000009251 14 6 0.000112171 0.000091926 0.000083438 15 1 0.000001311 0.000034695 -0.000019332 16 1 -0.000002085 -0.000005900 0.000019809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190225 RMS 0.000059828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000186474 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=-2.52245830D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80223 0.18704 0.01045 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162336 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 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R2 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R3 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R4 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R5 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R6 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R7 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R8 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R9 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R10 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R11 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R12 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R13 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R15 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 A1 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 A2 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A3 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A4 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A5 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A6 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A7 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A8 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A9 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A10 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A11 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A12 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A13 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A14 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A15 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A16 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A17 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A18 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A19 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A20 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A21 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A22 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A23 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A24 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 D1 3.14105 0.00003 0.00007 0.00121 0.00128 -3.14085 D2 -0.01587 0.00000 -0.00063 0.00053 -0.00010 -0.01598 D3 0.00227 0.00001 0.00013 0.00061 0.00074 0.00301 D4 3.12853 -0.00002 -0.00057 -0.00007 -0.00064 3.12789 D5 0.11864 0.00004 0.00160 -0.00103 0.00057 0.11921 D6 2.18456 0.00003 0.00147 -0.00099 0.00047 2.18504 D7 -1.99820 -0.00002 0.00133 -0.00140 -0.00007 -1.99828 D8 -3.03772 0.00001 0.00092 -0.00168 -0.00076 -3.03848 D9 -0.97180 0.00000 0.00079 -0.00164 -0.00086 -0.97265 D10 1.12862 -0.00005 0.00065 -0.00205 -0.00140 1.12722 D11 1.03456 0.00000 0.00044 0.00168 0.00212 1.03668 D12 -0.98311 0.00001 0.00060 0.00176 0.00236 -0.98075 D13 -3.11500 0.00002 0.00032 0.00212 0.00244 -3.11256 D14 -1.08523 -0.00002 0.00021 0.00151 0.00171 -1.08351 D15 -3.10289 0.00000 0.00036 0.00159 0.00195 -3.10094 D16 1.04840 0.00001 0.00008 0.00195 0.00203 1.05043 D17 3.13950 0.00000 0.00037 0.00151 0.00188 3.14138 D18 1.12183 0.00002 0.00053 0.00158 0.00212 1.12395 D19 -1.01006 0.00003 0.00025 0.00195 0.00220 -1.00786 D20 3.13832 0.00003 0.00293 -0.00157 0.00136 3.13968 D21 -0.00454 0.00001 0.00284 -0.00247 0.00037 -0.00418 D22 -1.01281 0.00000 0.00277 -0.00145 0.00131 -1.01149 D23 2.12751 -0.00002 0.00268 -0.00235 0.00032 2.12784 D24 1.00088 0.00001 0.00254 -0.00120 0.00134 1.00222 D25 -2.14198 -0.00001 0.00245 -0.00210 0.00035 -2.14164 D26 -3.14128 0.00004 0.00018 0.00113 0.00131 -3.13997 D27 0.00010 0.00003 0.00015 0.00083 0.00098 0.00108 D28 -0.00101 0.00002 0.00009 0.00019 0.00028 -0.00074 D29 3.14037 0.00001 0.00005 -0.00011 -0.00005 3.14031 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004434 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-3.972866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.219193 -1.069848 -0.111418 2 1 0 -4.699405 -0.249276 -0.571053 3 1 0 -6.288880 -1.065321 -0.200150 4 6 0 -4.579260 -2.026197 0.527213 5 1 0 -5.134528 -2.833144 0.974755 6 6 0 -3.079111 -2.106847 0.677281 7 1 0 -2.620842 -1.204805 0.288619 8 1 0 -2.824135 -2.184418 1.729939 9 6 0 -2.517104 -3.336254 -0.068286 10 1 0 -2.776060 -3.251980 -1.120175 11 1 0 -3.012694 -4.231863 0.299704 12 6 0 -1.021619 -3.532854 0.051757 13 1 0 -0.644489 -4.395042 -0.471710 14 6 0 -0.176236 -2.769959 0.712298 15 1 0 0.873228 -2.994186 0.736234 16 1 0 -0.482645 -1.896308 1.253995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073371 1.824810 0.000000 4 C 1.316042 2.092384 2.091683 0.000000 5 H 2.072716 3.042241 2.416221 1.076931 0.000000 6 C 2.505467 2.763016 3.486729 1.509792 2.200167 7 H 2.632427 2.443869 3.703088 2.137057 3.072603 8 H 3.220119 3.543441 4.120932 2.133553 2.515763 9 C 3.527002 3.813744 4.404636 2.514629 2.862161 10 H 3.427564 3.607911 4.238848 2.732758 3.182221 11 H 3.877628 4.411826 4.583692 2.714932 2.629504 12 C 4.869564 4.969496 5.822046 3.892671 4.272885 13 H 5.666978 5.799964 6.558958 4.700181 4.969128 14 C 5.385192 5.334781 6.411144 4.469235 4.965635 15 H 6.445090 6.348052 7.476171 5.541690 6.014646 16 H 4.998227 4.881043 6.042967 4.162612 4.753489 6 7 8 9 10 6 C 0.000000 7 H 1.083858 0.000000 8 H 1.085873 1.754529 0.000000 9 C 1.543750 2.163612 2.157454 0.000000 10 H 2.152677 2.489924 3.043871 1.086568 0.000000 11 H 2.159321 3.052335 2.504627 1.087723 1.741327 12 C 2.580320 2.834331 2.807782 1.513122 2.128469 13 H 3.533186 3.829058 3.805913 2.188714 2.504135 14 C 2.977856 2.933480 2.896519 2.531731 3.217046 15 H 4.051152 3.951046 3.913269 3.501230 4.102440 16 H 2.668064 2.445815 2.406680 2.821506 3.568513 11 12 13 14 15 11 H 0.000000 12 C 2.124728 0.000000 13 H 2.496017 1.076853 0.000000 14 C 3.217590 1.316432 2.064469 0.000000 15 H 4.101560 2.085453 2.392696 1.073418 0.000000 16 H 3.573043 2.100989 3.041041 1.072655 1.819837 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 2.813129 -0.257002 -0.396340 2 1 0 2.656073 -0.948025 -1.204180 3 1 0 3.812629 0.115338 -0.275971 4 6 0 1.834143 0.110358 0.402783 5 1 0 2.029780 0.805738 1.201502 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.330102 -1.127570 -0.476085 8 1 0 0.083766 -0.788441 1.227641 9 6 0 -0.531254 0.816526 -0.076369 10 1 0 -0.205123 1.242219 -1.021383 11 1 0 -0.419486 1.600688 0.669111 12 6 0 -1.998354 0.461467 -0.181665 13 1 0 -2.638272 1.290785 -0.431366 14 6 0 -2.537189 -0.726402 -0.003847 15 1 0 -3.595311 -0.877424 -0.102826 16 1 0 -1.959671 -1.595355 0.245113 --------------------------------------------------------------------- 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 215.3688560684 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: "H:\3rdyearlab\physical\optimisation 1 5 hexadiene alix.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 -0.000007980 -0.000008099 -0.000024070 2 1 0.000001855 0.000008191 0.000015689 3 1 -0.000000469 0.000001604 0.000009234 4 6 0.000018552 -0.000027206 -0.000027805 5 1 -0.000013740 0.000011512 0.000017796 6 6 0.000004797 0.000016254 -0.000019723 7 1 0.000002022 -0.000008951 0.000006344 8 1 0.000005685 -0.000005474 0.000009078 9 6 -0.000024386 0.000002993 0.000044648 10 1 0.000013345 -0.000000122 0.000000686 11 1 -0.000011867 0.000000174 -0.000003714 12 6 0.000001975 -0.000005366 -0.000049594 13 1 0.000004769 0.000010498 0.000012859 14 6 0.000011111 0.000016691 0.000005198 15 1 -0.000004990 -0.000008548 0.000006898 16 1 -0.000000678 -0.000004149 -0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049594 RMS 0.000015055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021253 RMS 0.000007513 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=-1.30399358D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80444 0.15663 0.03746 0.00222 -0.00075 Iteration 1 RMS(Cart)= 0.00016610 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 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R2 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R3 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R4 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R5 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R6 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R7 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R8 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R9 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R10 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R11 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R12 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R13 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 A1 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 A2 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A3 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A4 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A5 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A6 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A7 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A8 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A9 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A10 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A11 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A12 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A13 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A14 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A15 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A16 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A17 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A18 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A19 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A20 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A21 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A22 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A23 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A24 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 D1 -3.14085 -0.00002 -0.00024 -0.00054 -0.00079 3.14155 D2 -0.01598 -0.00001 -0.00013 0.00002 -0.00011 -0.01609 D3 0.00301 0.00000 -0.00012 0.00001 -0.00011 0.00290 D4 3.12789 0.00001 -0.00001 0.00057 0.00056 3.12845 D5 0.11921 -0.00001 0.00041 -0.00042 -0.00002 0.11919 D6 2.18504 0.00000 0.00041 -0.00038 0.00003 2.18507 D7 -1.99828 -0.00001 0.00048 -0.00056 -0.00008 -1.99836 D8 -3.03848 0.00000 0.00051 0.00012 0.00064 -3.03785 D9 -0.97265 0.00001 0.00052 0.00017 0.00068 -0.97197 D10 1.12722 0.00001 0.00059 -0.00002 0.00057 1.12779 D11 1.03668 0.00000 -0.00028 0.00036 0.00008 1.03676 D12 -0.98075 0.00000 -0.00029 0.00039 0.00009 -0.98066 D13 -3.11256 -0.00001 -0.00037 0.00025 -0.00011 -3.11267 D14 -1.08351 0.00000 -0.00024 0.00025 0.00001 -1.08351 D15 -3.10094 0.00000 -0.00025 0.00027 0.00002 -3.10093 D16 1.05043 -0.00001 -0.00033 0.00014 -0.00019 1.05025 D17 3.14138 0.00000 -0.00025 0.00028 0.00004 3.14141 D18 1.12395 0.00000 -0.00026 0.00031 0.00005 1.12399 D19 -1.00786 -0.00001 -0.00033 0.00018 -0.00016 -1.00802 D20 3.13968 0.00000 0.00018 -0.00007 0.00010 3.13978 D21 -0.00418 0.00000 0.00034 -0.00002 0.00033 -0.00385 D22 -1.01149 0.00000 0.00015 -0.00020 -0.00005 -1.01154 D23 2.12784 0.00000 0.00031 -0.00014 0.00017 2.12801 D24 1.00222 -0.00001 0.00010 -0.00016 -0.00006 1.00216 D25 -2.14164 0.00000 0.00026 -0.00010 0.00016 -2.14148 D26 -3.13997 -0.00001 -0.00021 -0.00010 -0.00030 -3.14028 D27 0.00108 0.00000 -0.00014 0.00002 -0.00013 0.00095 D28 -0.00074 -0.00001 -0.00003 -0.00004 -0.00007 -0.00081 D29 3.14031 0.00000 0.00003 0.00008 0.00010 3.14042 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.110188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.316 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5438 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.325 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8202 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8547 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6998 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7643 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5295 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8777 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4804 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.871 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9264 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6135 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0147 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6034 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.054 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1486 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4268 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8098 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4507 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.3051 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8128 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8819 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1968 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.817 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9862 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0425 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9154 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1727 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2147 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.83 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.1933 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4929 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.0922 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.7288 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.585 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.3973 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.1929 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.3365 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.0808 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.671 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 60.1854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9877 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.3975 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.7461 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.8904 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.2392 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9544 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.916 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.4229 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.7068 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.9073 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.0617 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.0422 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.219193 -1.069848 -0.111418 2 1 0 -4.699405 -0.249276 -0.571053 3 1 0 -6.288880 -1.065321 -0.200150 4 6 0 -4.579260 -2.026197 0.527213 5 1 0 -5.134528 -2.833144 0.974755 6 6 0 -3.079111 -2.106847 0.677281 7 1 0 -2.620842 -1.204805 0.288619 8 1 0 -2.824135 -2.184418 1.729939 9 6 0 -2.517104 -3.336254 -0.068286 10 1 0 -2.776060 -3.251980 -1.120175 11 1 0 -3.012694 -4.231863 0.299704 12 6 0 -1.021619 -3.532854 0.051757 13 1 0 -0.644489 -4.395042 -0.471710 14 6 0 -0.176236 -2.769959 0.712298 15 1 0 0.873228 -2.994186 0.736234 16 1 0 -0.482645 -1.896308 1.253995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 H 1.073371 1.824810 0.000000 4 C 1.316042 2.092384 2.091683 0.000000 5 H 2.072716 3.042241 2.416221 1.076931 0.000000 6 C 2.505467 2.763016 3.486729 1.509792 2.200167 7 H 2.632427 2.443869 3.703088 2.137057 3.072603 8 H 3.220119 3.543441 4.120932 2.133553 2.515763 9 C 3.527002 3.813744 4.404636 2.514629 2.862161 10 H 3.427564 3.607911 4.238848 2.732758 3.182221 11 H 3.877628 4.411826 4.583692 2.714932 2.629504 12 C 4.869564 4.969496 5.822046 3.892671 4.272885 13 H 5.666978 5.799964 6.558958 4.700181 4.969128 14 C 5.385192 5.334781 6.411144 4.469235 4.965635 15 H 6.445090 6.348052 7.476171 5.541690 6.014646 16 H 4.998227 4.881043 6.042967 4.162612 4.753489 6 7 8 9 10 6 C 0.000000 7 H 1.083858 0.000000 8 H 1.085873 1.754529 0.000000 9 C 1.543750 2.163612 2.157454 0.000000 10 H 2.152677 2.489924 3.043871 1.086568 0.000000 11 H 2.159321 3.052335 2.504627 1.087723 1.741327 12 C 2.580320 2.834331 2.807782 1.513122 2.128469 13 H 3.533186 3.829058 3.805913 2.188714 2.504135 14 C 2.977856 2.933480 2.896519 2.531731 3.217046 15 H 4.051152 3.951046 3.913269 3.501230 4.102440 16 H 2.668064 2.445815 2.406680 2.821506 3.568513 11 12 13 14 15 11 H 0.000000 12 C 2.124728 0.000000 13 H 2.496017 1.076853 0.000000 14 C 3.217590 1.316432 2.064469 0.000000 15 H 4.101560 2.085453 2.392696 1.073418 0.000000 16 H 3.573043 2.100989 3.041041 1.072655 1.819837 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 2.813129 -0.257002 -0.396340 2 1 0 2.656073 -0.948025 -1.204180 3 1 0 3.812629 0.115338 -0.275971 4 6 0 1.834143 0.110358 0.402783 5 1 0 2.029780 0.805738 1.201502 6 6 0 0.403777 -0.357939 0.283512 7 1 0 0.330102 -1.127570 -0.476085 8 1 0 0.083766 -0.788441 1.227641 9 6 0 -0.531254 0.816526 -0.076369 10 1 0 -0.205123 1.242219 -1.021383 11 1 0 -0.419486 1.600688 0.669111 12 6 0 -1.998354 0.461467 -0.181665 13 1 0 -2.638272 1.290785 -0.431366 14 6 0 -2.537189 -0.726402 -0.003847 15 1 0 -3.595311 -0.877424 -0.102826 16 1 0 -1.959671 -1.595355 0.245113 --------------------------------------------------------------------- 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 5.195988 0.399760 0.395942 0.545350 -0.041034 -0.080887 2 H 0.399760 0.468385 -0.021593 -0.054688 0.002308 -0.001942 3 H 0.395942 -0.021593 0.466399 -0.051230 -0.002104 0.002644 4 C 0.545350 -0.054688 -0.051230 5.262771 0.398011 0.281985 5 H -0.041034 0.002308 -0.002104 0.398011 0.459689 -0.040230 6 C -0.080887 -0.001942 0.002644 0.281985 -0.040230 5.442567 7 H 0.001750 0.002215 0.000056 -0.048447 0.002180 0.391865 8 H 0.001045 0.000060 -0.000061 -0.046797 -0.000628 0.385757 9 C 0.000865 0.000070 -0.000070 -0.087218 -0.000212 0.243091 10 H 0.000936 0.000070 -0.000011 0.000280 0.000202 -0.043911 11 H 0.000221 0.000004 0.000000 -0.000283 0.001523 -0.044986 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065706 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004999 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 7 8 9 10 11 12 1 C 0.001750 0.001045 0.000865 0.000936 0.000221 -0.000027 2 H 0.002215 0.000060 0.000070 0.000070 0.000004 -0.000002 3 H 0.000056 -0.000061 -0.000070 -0.000011 0.000000 0.000001 4 C -0.048447 -0.046797 -0.087218 0.000280 -0.000283 0.003910 5 H 0.002180 -0.000628 -0.000212 0.000202 0.001523 -0.000039 6 C 0.391865 0.385757 0.243091 -0.043911 -0.044986 -0.065706 7 H 0.493011 -0.024288 -0.042658 -0.002019 0.003087 -0.000168 8 H -0.024288 0.505913 -0.049079 0.003377 -0.001963 0.000402 9 C -0.042658 -0.049079 5.454853 0.381416 0.384055 0.270206 10 H -0.002019 0.003377 0.381416 0.503640 -0.027954 -0.046826 11 H 0.003087 -0.001963 0.384055 -0.027954 0.515730 -0.049009 12 C -0.000168 0.000402 0.270206 -0.046826 -0.049009 5.243212 13 H -0.000008 -0.000012 -0.041563 -0.000702 -0.000781 0.403689 14 C 0.000925 0.000793 -0.070854 0.000888 0.001089 0.546107 15 H -0.000016 -0.000017 0.002538 -0.000050 -0.000052 -0.051175 16 H 0.000386 0.000507 -0.002891 0.000057 0.000055 -0.051096 13 14 15 16 1 C 0.000000 0.000000 0.000000 -0.000001 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000000 0.000034 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004999 0.000052 0.000925 7 H -0.000008 0.000925 -0.000016 0.000386 8 H -0.000012 0.000793 -0.000017 0.000507 9 C -0.041563 -0.070854 0.002538 -0.002891 10 H -0.000702 0.000888 -0.000050 0.000057 11 H -0.000781 0.001089 -0.000052 0.000055 12 C 0.403689 0.546107 -0.051175 -0.051096 13 H 0.461670 -0.044303 -0.002687 0.002226 14 C -0.044303 5.208891 0.397239 0.398957 15 H -0.002687 0.397239 0.465273 -0.022205 16 H 0.002226 0.398957 -0.022205 0.464371 Mulliken charges: 1 1 C -0.419907 2 H 0.205355 3 H 0.210028 4 C -0.203620 5 H 0.220334 6 C -0.468477 7 H 0.222129 8 H 0.224991 9 C -0.442548 10 H 0.230609 11 H 0.219266 12 C -0.203477 13 H 0.220257 14 C -0.434713 15 H 0.211099 16 H 0.208675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004524 4 C 0.016714 6 C -0.021357 9 C 0.007326 12 C 0.016780 14 C -0.014939 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= 2.153688560684D+02 E-N=-9.689050732634D+02 KE= 2.312797276262D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|AAC211|21-Oct-20 13|0||# opt hf/3-21g geom=connectivity||Optimisation 1 5 hexadiene||0, 1|C,-5.2191930669,-1.0698479542,-0.1114177478|H,-4.6994045912,-0.24927 5955,-0.5710533003|H,-6.2888801446,-1.0653214797,-0.2001497247|C,-4.57 92603515,-2.0261967603,0.5272130229|H,-5.1345279638,-2.8331438231,0.97 47550403|C,-3.0791111081,-2.1068469844,0.677281058|H,-2.6208416467,-1. 2048054616,0.2886194324|H,-2.8241354716,-2.1844183956,1.7299392965|C,- 2.5171036587,-3.3362537893,-0.0682864672|H,-2.7760596808,-3.2519804646 ,-1.1201747683|H,-3.0126937387,-4.2318629117,0.2997040221|C,-1.0216186 343,-3.5328543967,0.0517574571|H,-0.6444891566,-4.3950423871,-0.471710 1998|C,-0.1762364646,-2.7699591492,0.7122983349|H,0.8732283531,-2.9941 859814,0.7362335388|H,-0.4826447849,-1.8963076461,1.253995185||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6909705|RMSD=4.785e-009|RMSF=1.506 e-005|Dipole=-0.0294323,-0.1087058,-0.0292329|Quadrupole=0.5496679,0.6 105539,-1.1602218,0.2844892,0.1990521,0.0661772|PG=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:50:41 2013.