Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9324. 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 12-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=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; --------------- 2 hexadiene opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56065 1.41708 0.23205 C 1.58849 1.03165 0.09835 C 1.85359 2.35806 0.18169 C 1.2251 3.33398 -0.83033 C -0.12807 3.83273 -0.29017 C -1.07071 2.63312 -0.08044 H -1.2156 0.58359 0.37777 H 2.02516 0.35358 0.80151 H 2.49957 2.72725 0.95065 H 1.88005 4.16747 -0.97605 H -0.56474 4.5108 -0.99333 H -2.12837 2.75976 -0.18146 H 0.49702 1.29045 0.33306 H 0.9425 0.66247 -0.67061 H 1.07367 2.83202 -1.76308 H 0.02336 4.33468 0.64257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,13) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.54 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,16) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(6,1,13) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,13) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A15 A(10,4,15) 109.4712 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,16) 109.4712 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,16) 109.4712 estimate D2E/DX2 ! ! A21 A(11,5,16) 109.4712 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,6,5) -180.0 estimate D2E/DX2 ! ! D2 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,6,5) 0.0002 estimate D2E/DX2 ! ! D4 D(13,1,6,12) -179.9998 estimate D2E/DX2 ! ! D5 D(8,2,3,4) -179.9998 estimate D2E/DX2 ! ! D6 D(8,2,3,9) 0.0002 estimate D2E/DX2 ! ! D7 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(14,2,3,9) -180.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 90.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) -150.0 estimate D2E/DX2 ! ! D11 D(2,3,4,15) -30.0 estimate D2E/DX2 ! ! D12 D(9,3,4,5) -90.0 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 30.0 estimate D2E/DX2 ! ! D14 D(9,3,4,15) 150.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -60.0 estimate D2E/DX2 ! ! D16 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,16) 60.0 estimate D2E/DX2 ! ! D18 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 60.0 estimate D2E/DX2 ! ! D20 D(10,4,5,16) -60.0 estimate D2E/DX2 ! ! D21 D(15,4,5,6) 60.0 estimate D2E/DX2 ! ! D22 D(15,4,5,11) -60.0 estimate D2E/DX2 ! ! D23 D(15,4,5,16) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) 30.0 estimate D2E/DX2 ! ! D25 D(4,5,6,12) -150.0 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 150.0 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -30.0 estimate D2E/DX2 ! ! D28 D(16,5,6,1) -90.0 estimate D2E/DX2 ! ! D29 D(16,5,6,12) 90.0 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 -0.560647 1.417081 0.232050 2 6 0 1.588486 1.031655 0.098349 3 6 0 1.853586 2.358057 0.181692 4 6 0 1.225102 3.333976 -0.830331 5 6 0 -0.128071 3.832726 -0.290172 6 6 0 -1.070707 2.633121 -0.080444 7 1 0 -1.215595 0.583590 0.377768 8 1 0 2.025157 0.353582 0.801510 9 1 0 2.499571 2.727246 0.950655 10 1 0 1.880051 4.167467 -0.976050 11 1 0 -0.564744 4.510799 -0.993330 12 1 0 -2.128375 2.759756 -0.181455 13 1 0 0.497021 1.290447 0.333063 14 1 0 0.942501 0.662466 -0.670614 15 1 0 1.073671 2.832024 -1.763076 16 1 0 0.023361 4.334678 0.642573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.187510 0.000000 3 C 2.591620 1.355200 0.000000 4 C 2.827019 2.509019 1.540000 0.000000 5 C 2.509019 3.308098 2.514809 1.540000 0.000000 6 C 1.355200 3.109335 2.948875 2.514809 1.540000 7 H 1.070000 2.853368 3.550642 3.870547 3.490808 8 H 2.853366 1.070000 2.105120 3.490808 4.234690 9 H 3.405562 2.105120 1.070000 2.272510 3.109057 10 H 3.870547 3.327561 2.148263 1.070000 2.148263 11 H 3.327561 4.234691 3.444314 2.148263 1.070000 12 H 2.105120 4.108488 4.018613 3.463607 2.272510 13 H 1.070000 1.146019 1.732909 2.461625 2.691159 14 H 1.908848 1.070000 2.105120 2.691159 3.367701 15 H 2.941697 2.640315 2.148263 1.070000 2.148263 16 H 3.003658 3.695370 2.732978 2.148263 1.070000 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 3.944428 3.276421 0.000000 9 H 3.717379 4.327346 2.425200 0.000000 10 H 3.444314 4.925447 4.210285 2.483995 0.000000 11 H 2.148263 4.210284 5.216464 4.043534 2.468846 12 H 1.070000 2.425200 4.899767 4.764515 4.322095 13 H 2.105120 1.853294 1.852663 2.540869 3.450188 14 H 2.878331 2.400564 1.853294 3.052261 3.641061 15 H 2.732978 3.857384 3.691219 3.067328 1.747303 16 H 2.148263 3.959267 4.458876 2.968226 2.468846 11 12 13 14 15 11 H 0.000000 12 H 2.483995 0.000000 13 H 3.641062 3.052261 0.000000 14 H 4.145553 3.750757 1.264983 0.000000 15 H 2.468846 3.572092 2.665104 2.432624 0.000000 16 H 1.747303 2.790944 3.096367 4.006797 3.024610 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 -0.127847 1.496446 -0.018545 2 6 0 1.748438 0.381266 0.126806 3 6 0 1.141411 -0.741798 -0.327964 4 6 0 -0.094492 -1.298813 0.402705 5 6 0 -1.369148 -0.676675 -0.197127 6 6 0 -1.320782 0.853542 -0.030709 7 1 0 -0.094243 2.559649 0.097084 8 1 0 2.607148 0.768285 -0.380869 9 1 0 1.520845 -1.241497 -1.194699 10 1 0 -0.128097 -2.362016 0.287077 11 1 0 -2.227860 -1.063693 0.310546 12 1 0 -2.229061 1.409140 0.075316 13 1 0 0.780431 0.940849 -0.124572 14 1 0 1.369004 0.880965 0.993541 15 1 0 -0.033962 -1.054891 1.442771 16 1 0 -1.429678 -0.920597 -1.237193 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0059374 3.8753535 2.3984564 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 234.6592783681 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= 3.94D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724526. 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) = -231.481634354 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.9981 ********************************************************************** 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 -- -11.17546 -11.16567 -11.16392 -11.16333 -11.16111 Alpha occ. eigenvalues -- -11.11728 -1.14494 -1.04162 -0.99676 -0.85628 Alpha occ. eigenvalues -- -0.81989 -0.72044 -0.68389 -0.62401 -0.61790 Alpha occ. eigenvalues -- -0.58094 -0.55425 -0.53456 -0.51279 -0.47460 Alpha occ. eigenvalues -- -0.46126 -0.33820 -0.27729 Alpha virt. eigenvalues -- 0.14794 0.18566 0.28351 0.30872 0.31382 Alpha virt. eigenvalues -- 0.33032 0.35254 0.35842 0.37279 0.38089 Alpha virt. eigenvalues -- 0.39215 0.43662 0.45477 0.50152 0.54359 Alpha virt. eigenvalues -- 0.60017 0.62026 0.86053 0.92315 0.94034 Alpha virt. eigenvalues -- 0.97752 1.00802 1.02023 1.02398 1.03965 Alpha virt. eigenvalues -- 1.07990 1.10651 1.14046 1.17310 1.19433 Alpha virt. eigenvalues -- 1.22731 1.26050 1.30184 1.33130 1.33962 Alpha virt. eigenvalues -- 1.36421 1.37391 1.39660 1.41976 1.43683 Alpha virt. eigenvalues -- 1.46310 1.48550 1.64125 1.71555 1.73994 Alpha virt. eigenvalues -- 1.83620 2.02120 2.16675 2.23264 2.36859 Alpha virt. eigenvalues -- 2.64221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.608339 -0.274529 -0.134678 0.009191 -0.081332 0.552520 2 C -0.274529 6.043521 0.575102 -0.111375 0.003211 0.010419 3 C -0.134678 0.575102 5.520337 0.272868 -0.097681 0.015688 4 C 0.009191 -0.111375 0.272868 5.436162 0.245228 -0.086391 5 C -0.081332 0.003211 -0.097681 0.245228 5.463410 0.269261 6 C 0.552520 0.010419 0.015688 -0.086391 0.269261 5.277751 7 H 0.381835 0.011310 0.003048 -0.000166 0.002861 -0.039405 8 H 0.007273 0.389275 -0.044185 0.002519 -0.000063 0.000009 9 H 0.000685 -0.040702 0.409937 -0.026164 0.000953 0.000098 10 H -0.000399 0.003314 -0.040032 0.391830 -0.043114 0.004207 11 H 0.002324 -0.000051 0.004421 -0.039575 0.389633 -0.045983 12 H -0.045054 -0.000529 -0.000600 0.002177 -0.034077 0.405206 13 H 0.489696 -0.417237 -0.150647 0.006045 -0.002531 -0.084799 14 H -0.072801 0.481803 -0.041823 -0.000486 0.000945 0.004927 15 H 0.000242 0.000726 -0.048069 0.394555 -0.047133 -0.000046 16 H 0.000107 0.000561 -0.002522 -0.043389 0.385079 -0.046267 7 8 9 10 11 12 1 C 0.381835 0.007273 0.000685 -0.000399 0.002324 -0.045054 2 C 0.011310 0.389275 -0.040702 0.003314 -0.000051 -0.000529 3 C 0.003048 -0.044185 0.409937 -0.040032 0.004421 -0.000600 4 C -0.000166 0.002519 -0.026164 0.391830 -0.039575 0.002177 5 C 0.002861 -0.000063 0.000953 -0.043114 0.389633 -0.034077 6 C -0.039405 0.000009 0.000098 0.004207 -0.045983 0.405206 7 H 0.488282 -0.000288 -0.000016 0.000003 -0.000030 -0.003630 8 H -0.000288 0.412988 -0.001521 -0.000045 0.000000 0.000001 9 H -0.000016 -0.001521 0.428450 -0.002119 -0.000020 0.000000 10 H 0.000003 -0.000045 -0.002119 0.483861 -0.002318 -0.000041 11 H -0.000030 0.000000 -0.000020 -0.002318 0.502579 -0.002452 12 H -0.003630 0.000001 0.000000 -0.000041 -0.002452 0.459007 13 H -0.038162 -0.007254 0.000414 -0.000127 -0.000104 0.003649 14 H 0.004441 -0.014876 0.001536 0.000044 -0.000005 -0.000236 15 H -0.000006 0.000049 0.001488 -0.020153 -0.001357 -0.000061 16 H -0.000060 0.000007 0.000385 -0.000599 -0.024184 0.000645 13 14 15 16 1 C 0.489696 -0.072801 0.000242 0.000107 2 C -0.417237 0.481803 0.000726 0.000561 3 C -0.150647 -0.041823 -0.048069 -0.002522 4 C 0.006045 -0.000486 0.394555 -0.043389 5 C -0.002531 0.000945 -0.047133 0.385079 6 C -0.084799 0.004927 -0.000046 -0.046267 7 H -0.038162 0.004441 -0.000006 -0.000060 8 H -0.007254 -0.014876 0.000049 0.000007 9 H 0.000414 0.001536 0.001488 0.000385 10 H -0.000127 0.000044 -0.020153 -0.000599 11 H -0.000104 -0.000005 -0.001357 -0.024184 12 H 0.003649 -0.000236 -0.000061 0.000645 13 H 0.899944 -0.125761 -0.000548 -0.000240 14 H -0.125761 0.479084 0.001480 -0.000008 15 H -0.000548 0.001480 0.483596 0.003119 16 H -0.000240 -0.000008 0.003119 0.496101 Mulliken charges: 1 1 C -0.443417 2 C -0.674821 3 C -0.241166 4 C -0.453029 5 C -0.454649 6 C -0.237193 7 H 0.189982 8 H 0.256111 9 H 0.226596 10 H 0.225688 11 H 0.217122 12 H 0.215995 13 H 0.427662 14 H 0.281735 15 H 0.232119 16 H 0.231266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174226 2 C -0.136974 3 C -0.014570 4 C 0.004778 5 C -0.006261 6 C -0.021198 Electronic spatial extent (au): = 571.7597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2070 Y= -0.1094 Z= 0.0185 Tot= 0.2349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9131 YY= -38.6286 ZZ= -40.1765 XY= 2.4845 XZ= -1.4783 YZ= 1.5520 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9930 YY= 0.2774 ZZ= -1.2704 XY= 2.4845 XZ= -1.4783 YZ= 1.5520 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4530 YYY= -0.7099 ZZZ= 0.0661 XYY= 0.0596 XXY= 5.6758 XXZ= -3.3820 XZZ= 1.6800 YZZ= -3.1852 YYZ= 0.4116 XYZ= 1.2368 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.9439 YYYY= -303.5211 ZZZZ= -75.6591 XXXY= 10.0966 XXXZ= -13.7054 YYYX= 3.3042 YYYZ= 5.2890 ZZZX= -1.2902 ZZZY= 3.4162 XXYY= -115.9189 XXZZ= -79.4524 YYZZ= -68.2128 XXYZ= 1.4209 YYXZ= -2.8075 ZZXY= 2.2733 N-N= 2.346592783681D+02 E-N=-1.007837870069D+03 KE= 2.319287954284D+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 -0.130431512 0.048786827 0.015073601 2 6 0.183035604 0.021800833 -0.040018348 3 6 0.049179480 -0.023788599 -0.033480852 4 6 0.004061618 -0.007448755 0.026926726 5 6 -0.008846823 -0.020265537 -0.003066587 6 6 0.029603799 -0.037333443 0.011800299 7 1 -0.005803648 -0.006167680 -0.000471512 8 1 -0.003923022 -0.004834465 0.001117587 9 1 -0.001982012 0.002620753 0.001815986 10 1 0.007301352 0.006858922 -0.003245641 11 1 -0.004588228 0.008337405 -0.004988182 12 1 -0.003464830 0.004692817 -0.002934617 13 1 -0.169502020 0.025202445 0.059719596 14 1 0.055336032 -0.024380743 -0.027290108 15 1 -0.000444829 -0.002409567 -0.008662369 16 1 0.000469038 0.008328787 0.007704421 ------------------------------------------------------------------- Cartesian Forces: Max 0.183035604 RMS 0.045859297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.953188991 RMS 0.204210988 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=-1.58547865D+00 EMin= 2.36824114D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.30633994 RMS(Int)= 0.01340845 Iteration 2 RMS(Cart)= 0.04342134 RMS(Int)= 0.00085139 Iteration 3 RMS(Cart)= 0.00079668 RMS(Int)= 0.00081611 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00081611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.15879 0.00000 -0.02563 -0.02563 2.53533 R2 2.02201 0.00829 0.00000 0.00145 0.00145 2.02346 R3 2.02201 -0.16489 0.00000 -0.02888 -0.02888 1.99313 R4 2.56096 -0.03453 0.00000 -0.00557 -0.00557 2.55538 R5 2.02201 0.00220 0.00000 0.00038 0.00038 2.02239 R6 2.02201 -0.00538 0.00000 -0.00094 -0.00094 2.02106 R7 2.91018 0.06875 0.00000 0.01260 0.01260 2.92278 R8 2.02201 0.00101 0.00000 0.00018 0.00018 2.02218 R9 2.91018 0.29635 0.00000 0.05432 0.05432 2.96450 R10 2.02201 0.01025 0.00000 0.00180 0.00180 2.02380 R11 2.02201 0.00874 0.00000 0.00153 0.00153 2.02354 R12 2.91018 0.15507 0.00000 0.02843 0.02843 2.93860 R13 2.02201 0.01043 0.00000 0.00183 0.00183 2.02383 R14 2.02201 0.01069 0.00000 0.00187 0.00187 2.02388 R15 2.02201 0.00426 0.00000 0.00075 0.00075 2.02275 A1 2.09440 -0.00904 0.00000 -0.00178 -0.00180 2.09259 A2 2.09440 0.01597 0.00000 0.00314 0.00311 2.09751 A3 2.09440 -0.00693 0.00000 -0.00136 -0.00139 2.09301 A4 2.09440 -0.00681 0.00000 -0.00134 -0.00135 2.09304 A5 2.09440 0.02372 0.00000 0.00466 0.00464 2.09904 A6 2.09440 -0.01692 0.00000 -0.00332 -0.00334 2.09105 A7 2.09440 0.16792 0.00000 0.03189 0.03183 2.12622 A8 2.09440 -0.08188 0.00000 -0.01554 -0.01560 2.07880 A9 2.09440 -0.08604 0.00000 -0.01636 -0.01642 2.07798 A10 1.91063 0.73331 0.00000 0.13978 0.14025 2.05088 A11 1.91063 -0.24575 0.00000 -0.04740 -0.04572 1.86491 A12 1.91063 -0.19073 0.00000 -0.03499 -0.03688 1.87375 A13 1.91063 -0.30517 0.00000 -0.05941 -0.05811 1.85252 A14 1.91063 -0.08748 0.00000 -0.01456 -0.01554 1.89509 A15 1.91063 0.09582 0.00000 0.01658 0.01477 1.92540 A16 1.91063 0.95319 0.00000 0.18169 0.18268 2.09332 A17 1.91063 -0.32257 0.00000 -0.06201 -0.06062 1.85002 A18 1.91063 -0.18815 0.00000 -0.03420 -0.03507 1.87556 A19 1.91063 -0.31209 0.00000 -0.05974 -0.05819 1.85244 A20 1.91063 -0.25469 0.00000 -0.04724 -0.04880 1.86184 A21 1.91063 0.12431 0.00000 0.02151 0.01825 1.92889 A22 2.09440 0.46110 0.00000 0.08758 0.08756 2.18196 A23 2.09440 -0.22581 0.00000 -0.04286 -0.04287 2.05153 A24 2.09440 -0.23529 0.00000 -0.04472 -0.04473 2.04966 D1 -3.14159 -0.02208 0.00000 -0.00474 -0.00474 3.13685 D2 0.00000 0.02461 0.00000 0.00528 0.00528 0.00528 D3 0.00000 0.04226 0.00000 0.00894 0.00894 0.00894 D4 -3.14159 0.08895 0.00000 0.01896 0.01897 -3.12262 D5 -3.14159 -0.04616 0.00000 -0.00991 -0.00992 3.13168 D6 0.00000 0.05174 0.00000 0.01110 0.01110 0.01111 D7 0.00000 0.00621 0.00000 0.00122 0.00122 0.00122 D8 -3.14159 0.10410 0.00000 0.02224 0.02224 -3.11935 D9 1.57080 0.25168 0.00000 0.05352 0.05360 1.62440 D10 -2.61799 0.17649 0.00000 0.03732 0.03664 -2.58136 D11 -0.52360 0.02656 0.00000 0.00717 0.00776 -0.51584 D12 -1.57080 0.15378 0.00000 0.03250 0.03260 -1.53820 D13 0.52360 0.07860 0.00000 0.01631 0.01563 0.53923 D14 2.61799 -0.07134 0.00000 -0.01384 -0.01325 2.60475 D15 -1.04720 -0.14092 0.00000 -0.03000 -0.03157 -1.07877 D16 3.14159 -0.14487 0.00000 -0.03013 -0.03016 3.11144 D17 1.04720 0.01563 0.00000 0.00245 0.00142 1.04862 D18 3.14159 -0.10213 0.00000 -0.02116 -0.02117 3.12043 D19 1.04720 -0.10607 0.00000 -0.02128 -0.01975 1.02745 D20 -1.04720 0.05443 0.00000 0.01130 0.01182 -1.03537 D21 1.04720 0.02097 0.00000 0.00382 0.00333 1.05053 D22 -1.04720 0.01703 0.00000 0.00370 0.00474 -1.04245 D23 3.14159 0.17752 0.00000 0.03628 0.03632 -3.10527 D24 0.52360 0.15205 0.00000 0.03233 0.03254 0.55613 D25 -2.61799 0.10537 0.00000 0.02231 0.02252 -2.59547 D26 2.61799 0.14958 0.00000 0.03106 0.02991 2.64790 D27 -0.52360 0.10289 0.00000 0.02104 0.01989 -0.50371 D28 -1.57080 -0.04525 0.00000 -0.00811 -0.00718 -1.57797 D29 1.57080 -0.09194 0.00000 -0.01813 -0.01719 1.55360 Item Value Threshold Converged? Maximum Force 0.953189 0.000450 NO RMS Force 0.204211 0.000300 NO Maximum Displacement 1.234685 0.001800 NO RMS Displacement 0.342272 0.001200 NO Predicted change in Energy=-5.327463D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043399 1.417326 0.333084 2 6 0 2.041400 1.023284 -0.000796 3 6 0 2.080014 2.367383 0.142339 4 6 0 1.271278 3.309360 -0.780054 5 6 0 -0.155620 3.747001 -0.296940 6 6 0 -1.261675 2.676852 -0.074278 7 1 0 -1.868963 0.748137 0.464143 8 1 0 2.620488 0.400386 0.648813 9 1 0 2.701891 2.792248 0.902509 10 1 0 1.841183 4.210557 -0.879988 11 1 0 -0.530973 4.411068 -1.048668 12 1 0 -2.275462 2.971098 -0.251481 13 1 0 -0.062133 1.088371 0.536389 14 1 0 1.442052 0.579845 -0.767593 15 1 0 1.175810 2.822656 -1.729075 16 1 0 -0.035525 4.263097 0.633782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.127736 0.000000 3 C 3.270276 1.352251 0.000000 4 C 3.190078 2.535050 1.546669 0.000000 5 C 2.571472 3.511871 2.663527 1.568747 0.000000 6 C 1.341639 3.694590 3.362973 2.704448 1.555042 7 H 1.070769 3.947507 4.280180 4.238986 3.536662 8 H 3.815484 1.070204 2.101834 3.510578 4.449838 9 H 4.030119 2.093190 1.070094 2.268277 3.242777 10 H 4.194579 3.312367 2.121198 1.070950 2.131209 11 H 3.336812 4.380893 3.523124 2.129324 1.070967 12 H 2.067342 4.742586 4.414719 3.601829 2.257835 13 H 1.054717 2.172016 2.525854 2.905821 2.787739 14 H 2.844351 1.069501 2.104819 2.734880 3.578401 15 H 3.339513 2.640821 2.127686 1.070811 2.162900 16 H 3.033916 3.900346 2.882838 2.148554 1.070991 6 7 8 9 10 6 C 0.000000 7 H 2.092519 0.000000 8 H 4.558108 4.506684 0.000000 9 H 4.083784 5.026257 2.406656 0.000000 10 H 3.553751 5.249783 4.178750 2.435101 0.000000 11 H 2.119167 4.182808 5.375753 4.108416 2.386584 12 H 1.070395 2.370425 5.602625 5.112507 4.344887 13 H 2.082087 1.840004 2.771717 3.267579 3.921323 14 H 3.491170 3.536710 1.851248 3.044858 3.654313 15 H 2.949737 4.287713 3.689016 3.042217 1.757822 16 H 2.126257 3.968024 4.687768 3.119144 2.411700 11 12 13 14 15 11 H 0.000000 12 H 2.398388 0.000000 13 H 3.711136 3.010685 0.000000 14 H 4.318577 4.450211 2.054638 0.000000 15 H 2.428810 3.757207 3.110076 2.454697 0.000000 16 H 1.760115 2.733179 3.176331 4.208733 3.020811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245916 1.421275 -0.060364 2 6 0 1.842417 0.979739 0.163189 3 6 0 1.556001 -0.241439 -0.342055 4 6 0 0.542730 -1.189514 0.341042 5 6 0 -0.946927 -1.131275 -0.147323 6 6 0 -1.762008 0.184488 0.002897 7 1 0 -1.885587 2.272817 0.050282 8 1 0 2.555504 1.607491 -0.329529 9 1 0 2.058131 -0.568855 -1.228489 10 1 0 0.878387 -2.189227 0.154377 11 1 0 -1.472356 -1.873185 0.418773 12 1 0 -2.817074 0.095851 0.160135 13 1 0 -0.214006 1.557089 -0.231078 14 1 0 1.366621 1.317383 1.059542 15 1 0 0.566129 -0.979362 1.390767 16 1 0 -0.953536 -1.379640 -1.189097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9256269 2.8329266 1.9338726 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 220.9956003090 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975041 -0.003160 -0.007512 -0.221873 Ang= -25.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723676. 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) = -231.670182502 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0023 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 -0.016090291 0.037053041 -0.010315301 2 6 0.014219023 0.050216651 0.004700337 3 6 -0.016318789 -0.039119952 -0.015703741 4 6 -0.002280123 -0.017588328 0.019839785 5 6 -0.006112069 -0.023413302 0.005140284 6 6 0.026495586 -0.030536077 0.004734054 7 1 -0.000190827 -0.003135940 0.001430216 8 1 -0.000439474 -0.005156168 -0.000889184 9 1 -0.000852964 0.004475321 0.002656329 10 1 0.003921986 0.008303367 -0.006942372 11 1 -0.001871104 0.011661245 -0.002404993 12 1 -0.001434872 0.007489905 -0.002462227 13 1 -0.000399000 -0.006415517 0.004743516 14 1 0.002443675 -0.004909533 -0.001256709 15 1 -0.000023922 -0.000378425 -0.009484086 16 1 -0.001066837 0.011453711 0.006214092 ------------------------------------------------------------------- Cartesian Forces: Max 0.050216651 RMS 0.014627544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040642575 RMS 0.010695268 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= -1.89D-01 DEPred=-5.33D-01 R= 3.54D-01 Trust test= 3.54D-01 RLast= 3.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01216 0.01231 Eigenvalues --- 0.02681 0.02682 0.02682 0.02695 0.03404 Eigenvalues --- 0.03732 0.05283 0.05372 0.09859 0.10227 Eigenvalues --- 0.13217 0.13425 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22000 0.22031 Eigenvalues --- 0.22222 0.28152 0.28517 0.28519 0.36997 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.53376 Eigenvalues --- 0.53904 5.02781 RFO step: Lambda=-6.40912235D-02 EMin= 2.36823805D-03 Quartic linear search produced a step of 0.70972. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.22313261 RMS(Int)= 0.01458073 Iteration 2 RMS(Cart)= 0.02755641 RMS(Int)= 0.00139229 Iteration 3 RMS(Cart)= 0.00049077 RMS(Int)= 0.00137093 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00137093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53533 -0.02979 -0.01819 -0.02118 -0.03937 2.49596 R2 2.02346 0.00228 0.00103 0.00460 0.00563 2.02909 R3 1.99313 0.00254 -0.02050 0.05364 0.03314 2.02627 R4 2.55538 -0.04064 -0.00396 -0.07944 -0.08340 2.47199 R5 2.02239 0.00222 0.00027 0.00612 0.00640 2.02879 R6 2.02106 0.00157 -0.00067 0.00625 0.00558 2.02664 R7 2.92278 -0.01011 0.00894 -0.05682 -0.04788 2.87490 R8 2.02218 0.00317 0.00013 0.00931 0.00944 2.03162 R9 2.96450 0.00395 0.03856 -0.06513 -0.02657 2.93793 R10 2.02380 0.00972 0.00127 0.02659 0.02786 2.05167 R11 2.02354 0.00858 0.00109 0.02355 0.02464 2.04817 R12 2.93860 -0.00929 0.02017 -0.07707 -0.05689 2.88171 R13 2.02383 0.00957 0.00130 0.02609 0.02739 2.05122 R14 2.02388 0.01080 0.00133 0.02973 0.03106 2.05494 R15 2.02275 0.00383 0.00053 0.01040 0.01093 2.03368 A1 2.09259 -0.00127 -0.00128 -0.00558 -0.00722 2.08537 A2 2.09751 0.00768 0.00221 0.04157 0.04342 2.14092 A3 2.09301 -0.00643 -0.00099 -0.03648 -0.03783 2.05518 A4 2.09304 0.00317 -0.00096 0.02015 0.01896 2.11200 A5 2.09904 0.00327 0.00330 0.01385 0.01691 2.11595 A6 2.09105 -0.00645 -0.00237 -0.03431 -0.03691 2.05414 A7 2.12622 0.01646 0.02259 0.03351 0.05444 2.18066 A8 2.07880 -0.00473 -0.01107 0.00270 -0.01014 2.06866 A9 2.07798 -0.01180 -0.01165 -0.03790 -0.05113 2.02685 A10 2.05088 0.02168 0.09954 -0.07363 0.02338 2.07426 A11 1.86491 -0.00512 -0.03245 0.01419 -0.01663 1.84829 A12 1.87375 -0.00453 -0.02617 0.07572 0.04453 1.91829 A13 1.85252 -0.01167 -0.04124 -0.02292 -0.06254 1.78998 A14 1.89509 -0.00090 -0.01103 0.06711 0.05220 1.94730 A15 1.92540 -0.00013 0.01048 -0.06849 -0.05790 1.86750 A16 2.09332 0.02864 0.12965 -0.09430 0.03386 2.12717 A17 1.85002 -0.01033 -0.04302 0.00732 -0.03401 1.81601 A18 1.87556 -0.00386 -0.02489 0.06852 0.04002 1.91558 A19 1.85244 -0.00769 -0.04130 0.02833 -0.01109 1.84135 A20 1.86184 -0.00677 -0.03463 0.07323 0.03422 1.89605 A21 1.92889 -0.00108 0.01295 -0.09493 -0.08349 1.84540 A22 2.18196 0.03020 0.06214 0.02308 0.08483 2.26679 A23 2.05153 -0.00801 -0.03043 0.02904 -0.00183 2.04970 A24 2.04966 -0.02221 -0.03175 -0.05252 -0.08463 1.96504 D1 3.13685 -0.00161 -0.00337 -0.02961 -0.03358 3.10326 D2 0.00528 0.00088 0.00375 0.01910 0.02348 0.02876 D3 0.00894 0.00104 0.00635 0.01136 0.01708 0.02602 D4 -3.12262 0.00352 0.01346 0.06007 0.07414 -3.04848 D5 3.13168 -0.00234 -0.00704 -0.04686 -0.05454 3.07714 D6 0.01111 0.00242 0.00788 0.04813 0.05667 0.06778 D7 0.00122 -0.00026 0.00087 -0.01451 -0.01430 -0.01308 D8 -3.11935 0.00450 0.01578 0.08048 0.09691 -3.02244 D9 1.62440 0.01353 0.03804 0.24367 0.28187 1.90627 D10 -2.58136 0.00829 0.02600 0.17806 0.20318 -2.37817 D11 -0.51584 0.00316 0.00551 0.14435 0.14907 -0.36677 D12 -1.53820 0.00885 0.02313 0.14919 0.17349 -1.36471 D13 0.53923 0.00361 0.01109 0.08358 0.09481 0.63403 D14 2.60475 -0.00151 -0.00940 0.04987 0.04069 2.64543 D15 -1.07877 -0.00752 -0.02241 -0.11577 -0.14061 -1.21937 D16 3.11144 -0.00768 -0.02140 -0.09709 -0.11916 2.99227 D17 1.04862 0.00075 0.00101 -0.02466 -0.02438 1.02424 D18 3.12043 -0.00560 -0.01502 -0.07057 -0.08649 3.03394 D19 1.02745 -0.00577 -0.01402 -0.05188 -0.06504 0.96240 D20 -1.03537 0.00266 0.00839 0.02055 0.02974 -1.00563 D21 1.05053 0.00132 0.00236 -0.01225 -0.01002 1.04051 D22 -1.04245 0.00115 0.00337 0.00644 0.01142 -1.03103 D23 -3.10527 0.00958 0.02578 0.07886 0.10621 -2.99907 D24 0.55613 0.00746 0.02309 0.13176 0.15509 0.71122 D25 -2.59547 0.00506 0.01598 0.08353 0.10062 -2.49485 D26 2.64790 0.00635 0.02123 0.10240 0.12246 2.77036 D27 -0.50371 0.00394 0.01412 0.05416 0.06800 -0.43571 D28 -1.57797 -0.00197 -0.00509 0.04260 0.03713 -1.54085 D29 1.55360 -0.00437 -0.01220 -0.00563 -0.01734 1.53626 Item Value Threshold Converged? Maximum Force 0.040643 0.000450 NO RMS Force 0.010695 0.000300 NO Maximum Displacement 0.922861 0.001800 NO RMS Displacement 0.240875 0.001200 NO Predicted change in Energy=-1.077015D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323034 1.460109 0.394518 2 6 0 2.348377 1.056421 -0.081977 3 6 0 2.100427 2.324176 0.124170 4 6 0 1.236580 3.199886 -0.771015 5 6 0 -0.151969 3.666046 -0.249790 6 6 0 -1.314328 2.694500 -0.075299 7 1 0 -2.254670 0.932710 0.477241 8 1 0 3.015458 0.511940 0.559220 9 1 0 2.628120 2.828822 0.913276 10 1 0 1.774683 4.136600 -0.879395 11 1 0 -0.484017 4.385403 -0.991742 12 1 0 -2.262325 3.133453 -0.333722 13 1 0 -0.439220 0.972080 0.755667 14 1 0 1.930409 0.537492 -0.922316 15 1 0 1.164218 2.759877 -1.758881 16 1 0 -0.028342 4.229153 0.672231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.724148 0.000000 3 C 3.541156 1.308120 0.000000 4 C 3.307101 2.511037 1.521334 0.000000 5 C 2.579280 3.618015 2.648348 1.554686 0.000000 6 C 1.320805 4.012326 3.440564 2.691945 1.524935 7 H 1.073749 4.638542 4.585597 4.345924 3.524351 8 H 4.443948 1.073588 2.076234 3.486974 4.542629 9 H 4.213562 2.051874 1.075089 2.216057 3.127708 10 H 4.287460 3.233033 2.097173 1.085695 2.080820 11 H 3.344101 4.464555 3.489021 2.101101 1.085460 12 H 2.052482 5.063202 4.460740 3.526752 2.178142 13 H 1.072254 2.911951 2.945634 3.178393 2.889793 14 H 3.629073 1.072452 2.077565 2.755473 3.817910 15 H 3.537365 2.667583 2.147604 1.083847 2.197918 16 H 3.069358 4.035326 2.908774 2.177700 1.087427 6 7 8 9 10 6 C 0.000000 7 H 2.072064 0.000000 8 H 4.890116 5.287534 0.000000 9 H 4.066721 5.256139 2.375569 0.000000 10 H 3.502601 5.323632 4.092346 2.377458 0.000000 11 H 2.094860 4.149002 5.445689 3.967044 2.275138 12 H 1.076178 2.345419 5.960258 5.056111 4.195414 13 H 2.103105 1.837097 3.490720 3.588997 4.193922 14 H 3.987285 4.430558 1.836555 3.017679 3.602731 15 H 2.996984 4.475218 3.722083 3.047653 1.743998 16 H 2.137223 3.982599 4.805743 3.012610 2.380548 11 12 13 14 15 11 H 0.000000 12 H 2.272168 0.000000 13 H 3.834869 3.030183 0.000000 14 H 4.543203 4.966334 2.935922 0.000000 15 H 2.438753 3.729857 3.477094 2.495172 0.000000 16 H 1.732300 2.683874 3.283947 4.472991 3.080792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602362 1.367902 -0.060830 2 6 0 2.091317 0.946665 0.159562 3 6 0 1.586640 -0.141982 -0.361327 4 6 0 0.600685 -1.066224 0.337333 5 6 0 -0.872421 -1.104017 -0.158224 6 6 0 -1.822614 0.070335 0.050238 7 1 0 -2.412028 2.056357 0.092167 8 1 0 2.828270 1.522067 -0.368078 9 1 0 1.971257 -0.485903 -1.304516 10 1 0 0.944139 -2.075888 0.133984 11 1 0 -1.312462 -1.933454 0.386408 12 1 0 -2.828440 -0.245181 0.266857 13 1 0 -0.653566 1.770661 -0.356295 14 1 0 1.818984 1.269474 1.145352 15 1 0 0.656664 -0.922507 1.410150 16 1 0 -0.900284 -1.391699 -1.206537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3204313 2.3947673 1.7747374 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 218.1683236740 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 -0.003231 -0.009446 -0.024277 Ang= -3.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723133. 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) = -231.679492615 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0019 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 0.003745255 0.009399534 0.001554085 2 6 0.004020003 -0.007975299 -0.003016468 3 6 -0.004372163 0.012691651 -0.002217412 4 6 0.006804719 0.001930898 0.006136644 5 6 -0.005683011 -0.000908862 -0.002314779 6 6 0.003486275 -0.004989237 0.001874875 7 1 0.001395359 -0.002389497 0.000647437 8 1 -0.000568455 -0.002153809 -0.001405787 9 1 -0.005980718 0.001515918 0.004794288 10 1 0.003629605 -0.000376829 -0.005131081 11 1 -0.000636154 0.002738483 0.001549366 12 1 -0.000537510 -0.000479659 -0.002734408 13 1 -0.000323915 -0.001555442 -0.003716848 14 1 -0.001905228 -0.003713106 0.001289425 15 1 -0.005303420 -0.001838801 0.002015815 16 1 0.002229355 -0.001895942 0.000674848 ------------------------------------------------------------------- Cartesian Forces: Max 0.012691651 RMS 0.003977864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019307328 RMS 0.004892162 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 2 3 DE= -9.31D-03 DEPred=-1.08D-01 R= 8.64D-02 Trust test= 8.64D-02 RLast= 6.25D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.01267 0.01300 Eigenvalues --- 0.02681 0.02683 0.02691 0.02707 0.03030 Eigenvalues --- 0.03590 0.05178 0.05336 0.10168 0.10680 Eigenvalues --- 0.13563 0.13778 0.15689 0.15947 0.15992 Eigenvalues --- 0.16000 0.16001 0.16309 0.21907 0.22097 Eigenvalues --- 0.22853 0.27470 0.28391 0.28521 0.36692 Eigenvalues --- 0.37062 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37396 0.52362 Eigenvalues --- 0.55134 0.69334 RFO step: Lambda=-4.41392744D-03 EMin= 2.30063463D-03 Quartic linear search produced a step of -0.25983. Iteration 1 RMS(Cart)= 0.09619355 RMS(Int)= 0.00903503 Iteration 2 RMS(Cart)= 0.00962917 RMS(Int)= 0.00042031 Iteration 3 RMS(Cart)= 0.00009439 RMS(Int)= 0.00040712 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00040712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49596 -0.00567 0.01023 -0.01952 -0.00929 2.48667 R2 2.02909 0.00001 -0.00146 0.00146 0.00000 2.02909 R3 2.02627 -0.00081 -0.00861 0.00174 -0.00687 2.01939 R4 2.47199 0.01420 0.02167 -0.00007 0.02160 2.49358 R5 2.02879 -0.00010 -0.00166 0.00126 -0.00040 2.02839 R6 2.02664 0.00153 -0.00145 0.00401 0.00256 2.02920 R7 2.87490 -0.00554 0.01244 -0.02259 -0.01015 2.86475 R8 2.03162 0.00129 -0.00245 0.00456 0.00211 2.03373 R9 2.93793 -0.00413 0.00690 -0.00857 -0.00166 2.93627 R10 2.05167 0.00199 -0.00724 0.01014 0.00290 2.05457 R11 2.04817 -0.00074 -0.00640 0.00421 -0.00219 2.04598 R12 2.88171 -0.00618 0.01478 -0.02398 -0.00920 2.87251 R13 2.05122 0.00095 -0.00712 0.00807 0.00095 2.05218 R14 2.05494 -0.00016 -0.00807 0.00677 -0.00130 2.05364 R15 2.03368 0.00093 -0.00284 0.00428 0.00144 2.03512 A1 2.08537 0.00342 0.00188 0.01408 0.01510 2.10047 A2 2.14092 -0.00091 -0.01128 0.00748 -0.00466 2.13626 A3 2.05518 -0.00229 0.00983 -0.01783 -0.00886 2.04632 A4 2.11200 0.00183 -0.00493 0.01281 0.00736 2.11936 A5 2.11595 0.00181 -0.00439 0.01313 0.00820 2.12416 A6 2.05414 -0.00351 0.00959 -0.02361 -0.01454 2.03960 A7 2.18066 -0.00065 -0.01414 0.01675 0.00157 2.18224 A8 2.06866 0.00313 0.00263 0.01253 0.01415 2.08281 A9 2.02685 -0.00218 0.01328 -0.02128 -0.00904 2.01781 A10 2.07426 -0.01460 -0.00608 -0.02531 -0.03160 2.04266 A11 1.84829 0.00330 0.00432 0.02056 0.02516 1.87344 A12 1.91829 0.00655 -0.01157 0.00635 -0.00604 1.91225 A13 1.78998 0.00791 0.01625 0.03025 0.04687 1.83686 A14 1.94730 0.00012 -0.01356 -0.01862 -0.03243 1.91487 A15 1.86750 -0.00205 0.01504 -0.00737 0.00778 1.87528 A16 2.12717 -0.01931 -0.00880 -0.03230 -0.04120 2.08598 A17 1.81601 0.00743 0.00884 0.02691 0.03619 1.85220 A18 1.91558 0.00306 -0.01040 -0.00926 -0.01999 1.89559 A19 1.84135 0.00559 0.00288 0.02443 0.02767 1.86902 A20 1.89605 0.00735 -0.00889 0.00657 -0.00302 1.89303 A21 1.84540 -0.00233 0.02169 -0.01193 0.00973 1.85512 A22 2.26679 -0.01097 -0.02204 -0.00328 -0.02546 2.24133 A23 2.04970 0.00560 0.00047 0.01246 0.01281 2.06251 A24 1.96504 0.00542 0.02199 -0.00774 0.01411 1.97915 D1 3.10326 0.00104 0.00873 0.02260 0.03148 3.13474 D2 0.02876 -0.00020 -0.00610 -0.00638 -0.01264 0.01612 D3 0.02602 -0.00277 -0.00444 -0.04668 -0.05095 -0.02493 D4 -3.04848 -0.00401 -0.01926 -0.07566 -0.09507 3.13963 D5 3.07714 0.00154 0.01417 0.04160 0.05630 3.13344 D6 0.06778 -0.00115 -0.01472 -0.03192 -0.04718 0.02059 D7 -0.01308 -0.00145 0.00372 -0.01261 -0.00836 -0.02143 D8 -3.02244 -0.00414 -0.02518 -0.08613 -0.11184 -3.13428 D9 1.90627 -0.00411 -0.07324 0.15973 0.08681 1.99308 D10 -2.37817 0.00015 -0.05279 0.19909 0.14656 -2.23161 D11 -0.36677 0.00270 -0.03873 0.20455 0.16633 -0.20045 D12 -1.36471 -0.00112 -0.04508 0.23390 0.18842 -1.17629 D13 0.63403 0.00315 -0.02463 0.27326 0.24816 0.88219 D14 2.64543 0.00570 -0.01057 0.27872 0.26793 2.91336 D15 -1.21937 0.00386 0.03653 0.00318 0.03919 -1.18018 D16 2.99227 0.00219 0.03096 -0.03195 -0.00124 2.99103 D17 1.02424 -0.00012 0.00634 -0.02770 -0.02146 1.00277 D18 3.03394 0.00158 0.02247 -0.03135 -0.00912 3.02482 D19 0.96240 -0.00008 0.01690 -0.06649 -0.04955 0.91286 D20 -1.00563 -0.00239 -0.00773 -0.06224 -0.06977 -1.07540 D21 1.04051 -0.00032 0.00260 -0.03112 -0.02846 1.01204 D22 -1.03103 -0.00199 -0.00297 -0.06625 -0.06889 -1.09992 D23 -2.99907 -0.00430 -0.02760 -0.06201 -0.08911 -3.08818 D24 0.71122 -0.00376 -0.04030 -0.03619 -0.07634 0.63489 D25 -2.49485 -0.00252 -0.02614 -0.00771 -0.03391 -2.52877 D26 2.77036 -0.00146 -0.03182 -0.00008 -0.03193 2.73843 D27 -0.43571 -0.00022 -0.01767 0.02840 0.01049 -0.42522 D28 -1.54085 0.00185 -0.00965 0.00100 -0.00845 -1.54929 D29 1.53626 0.00309 0.00451 0.02948 0.03397 1.57024 Item Value Threshold Converged? Maximum Force 0.019307 0.000450 NO RMS Force 0.004892 0.000300 NO Maximum Displacement 0.416285 0.001800 NO RMS Displacement 0.103244 0.001200 NO Predicted change in Energy=-4.973756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212317 1.480505 0.387042 2 6 0 2.311706 1.048905 -0.083707 3 6 0 2.028799 2.318535 0.138127 4 6 0 1.220828 3.204942 -0.789023 5 6 0 -0.150990 3.711626 -0.263949 6 6 0 -1.282942 2.720243 -0.048418 7 1 0 -2.103995 0.892504 0.497032 8 1 0 2.896446 0.476146 0.610673 9 1 0 2.407831 2.796038 1.025001 10 1 0 1.806537 4.102659 -0.971019 11 1 0 -0.499969 4.441918 -0.987970 12 1 0 -2.255003 3.125490 -0.273528 13 1 0 -0.283520 1.010621 0.628881 14 1 0 1.959058 0.536761 -0.959155 15 1 0 1.086177 2.706725 -1.740789 16 1 0 0.011721 4.255049 0.662990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.581428 0.000000 3 C 3.356946 1.319548 0.000000 4 C 3.205777 2.517137 1.515962 0.000000 5 C 2.555016 3.631451 2.617985 1.553807 0.000000 6 C 1.315889 3.964355 3.341227 2.655615 1.520069 7 H 1.073747 4.456472 4.386612 4.249206 3.512943 8 H 4.235645 1.073377 2.090577 3.494735 4.529919 9 H 3.904240 2.071460 1.076206 2.206097 3.007866 10 H 4.222973 3.219927 2.112511 1.087232 2.117726 11 H 3.341866 4.498416 3.488770 2.128575 1.085965 12 H 2.056580 5.020266 4.378538 3.514747 2.184152 13 H 1.068616 2.691551 2.701537 3.014724 2.847830 14 H 3.572187 1.073807 2.093707 2.773647 3.874968 15 H 3.363682 2.645035 2.137651 1.082686 2.172892 16 H 3.045080 4.015825 2.845026 2.161715 1.086739 6 7 8 9 10 6 C 0.000000 7 H 2.076602 0.000000 8 H 4.789328 5.019032 0.000000 9 H 3.844448 4.925319 2.406722 0.000000 10 H 3.508154 5.268067 4.103810 2.460267 0.000000 11 H 2.111864 4.168509 5.460645 3.900805 2.331384 12 H 1.076941 2.367022 5.859886 4.851468 4.235264 13 H 2.092937 1.829061 3.224622 3.253920 4.060630 14 H 4.013427 4.330755 1.829407 3.040165 3.569178 15 H 2.911533 4.298423 3.712403 3.066650 1.749312 16 H 2.130231 3.976243 4.754418 2.828624 2.431990 11 12 13 14 15 11 H 0.000000 12 H 2.307283 0.000000 13 H 3.799323 3.028821 0.000000 14 H 4.614964 4.992986 2.788469 0.000000 15 H 2.468499 3.673105 3.219965 2.466094 0.000000 16 H 1.738510 2.700186 3.258013 4.499905 3.054492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424593 1.414304 -0.046910 2 6 0 2.107331 0.856115 0.154494 3 6 0 1.505370 -0.190211 -0.378474 4 6 0 0.529944 -1.096012 0.346928 5 6 0 -0.941722 -1.092485 -0.151572 6 6 0 -1.792406 0.153474 0.034254 7 1 0 -2.141582 2.199343 0.103332 8 1 0 2.795110 1.454773 -0.411816 9 1 0 1.722287 -0.461047 -1.397206 10 1 0 0.875062 -2.118133 0.211890 11 1 0 -1.440432 -1.900787 0.374978 12 1 0 -2.827538 -0.062049 0.238836 13 1 0 -0.415484 1.704739 -0.245119 14 1 0 1.924320 1.156283 1.169120 15 1 0 0.556671 -0.881889 1.407892 16 1 0 -0.951950 -1.362339 -1.204223 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2869698 2.5265319 1.8477243 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 219.9831499876 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.001222 -0.002878 0.025979 Ang= -3.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723302. 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) = -231.684583994 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0019 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 0.001004626 0.000364626 -0.001992363 2 6 -0.000385500 0.004768760 0.000831192 3 6 -0.003808481 -0.001074301 0.000430733 4 6 0.001979603 -0.002525330 -0.000802372 5 6 0.000330308 0.000503212 0.002925083 6 6 0.001263476 0.000126124 -0.003006939 7 1 0.000342080 -0.000632625 0.001037154 8 1 0.000695227 -0.000426008 -0.000846929 9 1 -0.001361171 0.000243390 0.001156382 10 1 0.001136474 -0.000850474 -0.002207650 11 1 0.000357884 0.000767016 0.001141219 12 1 -0.000232110 0.000202103 0.000460204 13 1 -0.000026980 -0.000793156 0.000761100 14 1 0.000361190 -0.000522027 -0.000343171 15 1 -0.001882514 -0.000874514 -0.000244952 16 1 0.000225889 0.000723204 0.000701308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004768760 RMS 0.001426325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007281499 RMS 0.001755110 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.09D-03 DEPred=-4.97D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.5227D-01 1.6447D+00 Trust test= 1.02D+00 RLast= 5.48D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00301 0.01262 0.01353 Eigenvalues --- 0.02644 0.02682 0.02682 0.02888 0.03323 Eigenvalues --- 0.03823 0.05113 0.05298 0.09868 0.10296 Eigenvalues --- 0.13087 0.13456 0.15691 0.15996 0.15998 Eigenvalues --- 0.16000 0.16019 0.16226 0.21904 0.22065 Eigenvalues --- 0.22731 0.26508 0.28240 0.28545 0.34774 Eigenvalues --- 0.37049 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37358 0.45264 Eigenvalues --- 0.53964 0.68666 RFO step: Lambda=-4.13171316D-03 EMin= 2.17264116D-03 Quartic linear search produced a step of 0.34823. Iteration 1 RMS(Cart)= 0.10760973 RMS(Int)= 0.02646275 Iteration 2 RMS(Cart)= 0.05343625 RMS(Int)= 0.00116086 Iteration 3 RMS(Cart)= 0.00170753 RMS(Int)= 0.00033405 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00033405 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48667 0.00101 -0.00323 0.01588 0.01264 2.49931 R2 2.02909 0.00017 0.00000 -0.00006 -0.00006 2.02902 R3 2.01939 0.00050 -0.00239 0.01317 0.01077 2.03016 R4 2.49358 -0.00347 0.00752 -0.01255 -0.00503 2.48855 R5 2.02839 0.00006 -0.00014 0.00008 -0.00006 2.02833 R6 2.02920 0.00041 0.00089 0.00047 0.00136 2.03056 R7 2.86475 -0.00339 -0.00354 -0.01265 -0.01618 2.84857 R8 2.03373 0.00058 0.00074 0.00074 0.00148 2.03521 R9 2.93627 -0.00179 -0.00058 -0.02248 -0.02306 2.91321 R10 2.05457 0.00028 0.00101 -0.00144 -0.00043 2.05414 R11 2.04598 0.00085 -0.00076 0.00255 0.00178 2.04776 R12 2.87251 -0.00166 -0.00320 -0.01050 -0.01370 2.85881 R13 2.05218 -0.00036 0.00033 -0.00268 -0.00235 2.04983 R14 2.05364 0.00099 -0.00045 0.00239 0.00194 2.05558 R15 2.03512 0.00019 0.00050 -0.00045 0.00005 2.03518 A1 2.10047 0.00079 0.00526 0.00081 0.00539 2.10586 A2 2.13626 0.00049 -0.00162 0.00417 0.00186 2.13812 A3 2.04632 -0.00126 -0.00308 -0.00380 -0.00756 2.03876 A4 2.11936 0.00073 0.00256 0.00251 0.00455 2.12391 A5 2.12416 0.00014 0.00286 -0.00327 -0.00094 2.12322 A6 2.03960 -0.00086 -0.00506 0.00153 -0.00406 2.03554 A7 2.18224 -0.00031 0.00055 -0.01193 -0.01238 2.16986 A8 2.08281 0.00061 0.00493 0.00300 0.00694 2.08975 A9 2.01781 -0.00032 -0.00315 0.00672 0.00257 2.02038 A10 2.04266 -0.00694 -0.01100 -0.06129 -0.07241 1.97026 A11 1.87344 0.00117 0.00876 -0.00022 0.00874 1.88218 A12 1.91225 0.00316 -0.00210 0.03754 0.03481 1.94706 A13 1.83686 0.00279 0.01632 0.00896 0.02525 1.86211 A14 1.91487 0.00121 -0.01129 0.02719 0.01580 1.93066 A15 1.87528 -0.00111 0.00271 -0.01190 -0.00950 1.86578 A16 2.08598 -0.00728 -0.01435 -0.06959 -0.08381 2.00217 A17 1.85220 0.00247 0.01260 0.01208 0.02481 1.87701 A18 1.89559 0.00173 -0.00696 0.03081 0.02384 1.91942 A19 1.86902 0.00187 0.00963 0.00973 0.01952 1.88854 A20 1.89303 0.00294 -0.00105 0.03779 0.03633 1.92936 A21 1.85512 -0.00131 0.00339 -0.01878 -0.01600 1.83912 A22 2.24133 -0.00223 -0.00886 -0.02697 -0.03602 2.20531 A23 2.06251 0.00108 0.00446 0.01186 0.01614 2.07865 A24 1.97915 0.00115 0.00491 0.01437 0.01910 1.99825 D1 3.13474 -0.00075 0.01096 -0.04966 -0.03868 3.09606 D2 0.01612 -0.00056 -0.00440 -0.00698 -0.01137 0.00475 D3 -0.02493 0.00031 -0.01774 0.03046 0.01271 -0.01222 D4 3.13963 0.00050 -0.03311 0.07314 0.04002 -3.10353 D5 3.13344 -0.00097 0.01961 -0.07913 -0.05942 3.07402 D6 0.02059 -0.00054 -0.01643 0.01800 0.00149 0.02208 D7 -0.02143 0.00007 -0.00291 -0.00768 -0.01050 -0.03193 D8 -3.13428 0.00050 -0.03895 0.08945 0.05040 -3.08388 D9 1.99308 0.00097 0.03023 0.28193 0.31197 2.30505 D10 -2.23161 0.00110 0.05104 0.25501 0.30608 -1.92553 D11 -0.20045 0.00209 0.05792 0.26050 0.31869 0.11825 D12 -1.17629 0.00057 0.06561 0.18799 0.25333 -0.92297 D13 0.88219 0.00070 0.08642 0.16107 0.24744 1.12964 D14 2.91336 0.00169 0.09330 0.16656 0.26006 -3.10977 D15 -1.18018 -0.00078 0.01365 -0.14173 -0.12858 -1.30876 D16 2.99103 -0.00041 -0.00043 -0.11763 -0.11822 2.87281 D17 1.00277 -0.00093 -0.00747 -0.11632 -0.12405 0.87873 D18 3.02482 -0.00019 -0.00318 -0.11154 -0.11477 2.91006 D19 0.91286 0.00019 -0.01725 -0.08744 -0.10441 0.80845 D20 -1.07540 -0.00034 -0.02430 -0.08613 -0.11023 -1.18564 D21 1.01204 -0.00093 -0.00991 -0.11522 -0.12516 0.88689 D22 -1.09992 -0.00056 -0.02399 -0.09112 -0.11480 -1.21472 D23 -3.08818 -0.00108 -0.03103 -0.08981 -0.12063 3.07438 D24 0.63489 -0.00036 -0.02658 0.04469 0.01799 0.65288 D25 -2.52877 -0.00054 -0.01181 0.00370 -0.00823 -2.53699 D26 2.73843 -0.00051 -0.01112 0.02098 0.00968 2.74811 D27 -0.42522 -0.00069 0.00365 -0.02001 -0.01654 -0.44177 D28 -1.54929 0.00035 -0.00294 0.02253 0.01988 -1.52941 D29 1.57024 0.00017 0.01183 -0.01846 -0.00634 1.56390 Item Value Threshold Converged? Maximum Force 0.007281 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.494430 0.001800 NO RMS Displacement 0.131640 0.001200 NO Predicted change in Energy=-3.577101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182340 1.509919 0.331071 2 6 0 2.366689 1.072400 -0.072494 3 6 0 1.910783 2.283386 0.172147 4 6 0 1.151010 3.122708 -0.823107 5 6 0 -0.129747 3.743045 -0.230327 6 6 0 -1.276596 2.773362 -0.048457 7 1 0 -2.063864 0.913149 0.471213 8 1 0 2.955694 0.535694 0.646600 9 1 0 2.146190 2.764078 1.106718 10 1 0 1.791040 3.950268 -1.118213 11 1 0 -0.454189 4.529196 -0.903621 12 1 0 -2.251973 3.199787 -0.211751 13 1 0 -0.239951 1.039331 0.542271 14 1 0 2.194908 0.584864 -1.014519 15 1 0 0.923146 2.564132 -1.723286 16 1 0 0.099568 4.243347 0.707940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.598596 0.000000 3 C 3.192321 1.316886 0.000000 4 C 3.062309 2.499012 1.507398 0.000000 5 C 2.531791 3.659160 2.540935 1.541605 0.000000 6 C 1.322578 4.020868 3.232356 2.572041 1.512819 7 H 1.073713 4.466630 4.214832 4.110089 3.498753 8 H 4.262863 1.073348 2.090783 3.479881 4.536083 9 H 3.640556 2.073869 1.076987 2.200732 2.815307 10 H 4.110561 3.115611 2.111365 1.087005 2.126195 11 H 3.342260 4.538455 3.434244 2.135733 1.084722 12 H 2.072299 5.086965 4.279685 3.458322 2.190734 13 H 1.074317 2.678358 2.512035 2.852979 2.814093 14 H 3.751286 1.074528 2.091383 2.750821 3.999136 15 H 3.124870 2.652206 2.155669 1.083629 2.174246 16 H 3.042523 3.975402 2.721951 2.169209 1.087765 6 7 8 9 10 6 C 0.000000 7 H 2.085723 0.000000 8 H 4.837617 5.036784 0.000000 9 H 3.612475 4.642667 2.415098 0.000000 10 H 3.455412 5.158551 4.016255 2.546271 0.000000 11 H 2.119106 4.190110 5.475267 3.730828 2.328575 12 H 1.076970 2.393855 5.912187 4.612162 4.210801 13 H 2.104865 1.829654 3.236770 2.997835 3.918633 14 H 4.215939 4.522423 1.827711 3.041544 3.391137 15 H 2.772669 4.057561 3.723194 3.089455 1.743768 16 H 2.151004 3.978278 4.680589 2.556545 2.506353 11 12 13 14 15 11 H 0.000000 12 H 2.340521 0.000000 13 H 3.783604 3.047024 0.000000 14 H 4.752660 5.220825 2.925521 0.000000 15 H 2.535820 3.573538 2.968259 2.457078 0.000000 16 H 1.727856 2.732141 3.226211 4.554318 3.067393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320936 1.433832 0.000720 2 6 0 2.202996 0.713354 0.113455 3 6 0 1.396693 -0.192493 -0.399871 4 6 0 0.442956 -1.036304 0.406736 5 6 0 -0.979251 -1.067740 -0.187305 6 6 0 -1.783453 0.195103 0.029732 7 1 0 -1.983995 2.268896 0.126741 8 1 0 2.909189 1.248028 -0.492755 9 1 0 1.453283 -0.424252 -1.450103 10 1 0 0.809865 -2.059417 0.392651 11 1 0 -1.509817 -1.891550 0.277944 12 1 0 -2.837871 0.033081 0.177436 13 1 0 -0.285759 1.659545 -0.177098 14 1 0 2.209287 0.931219 1.165646 15 1 0 0.416265 -0.725452 1.444479 16 1 0 -0.934482 -1.314610 -1.245740 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5445143 2.5445378 1.9044947 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 221.9086845953 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 0.000103 -0.004624 0.023459 Ang= 2.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723504. 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) = -231.686021804 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000316019 0.005925534 0.000150132 2 6 0.003570499 0.001006844 0.000738044 3 6 0.007899591 -0.001451144 -0.005788303 4 6 0.003038463 0.005058030 0.003829106 5 6 -0.002917027 0.002520583 -0.006799702 6 6 -0.001547370 -0.005707469 0.007152316 7 1 -0.000151224 -0.000602984 -0.001244303 8 1 -0.000595382 -0.000896151 0.000129459 9 1 -0.002836412 -0.000458354 0.000787259 10 1 0.002201540 -0.000023227 -0.000242306 11 1 -0.001299127 0.000173117 -0.000777538 12 1 -0.000283695 -0.001467659 -0.000173826 13 1 -0.004434649 0.001371418 -0.001951079 14 1 -0.001215881 -0.000952711 0.000811434 15 1 -0.001531629 -0.001834407 0.002402811 16 1 0.000418321 -0.002661420 0.000976497 ------------------------------------------------------------------- Cartesian Forces: Max 0.007899591 RMS 0.002936225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013228863 RMS 0.003310554 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.44D-03 DEPred=-3.58D-03 R= 4.02D-01 Trust test= 4.02D-01 RLast= 8.02D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00238 0.00634 0.01270 0.01592 Eigenvalues --- 0.02631 0.02684 0.02687 0.03109 0.03717 Eigenvalues --- 0.04622 0.05200 0.05390 0.09262 0.09599 Eigenvalues --- 0.12464 0.13024 0.15572 0.15982 0.15985 Eigenvalues --- 0.16002 0.16023 0.16233 0.21866 0.22110 Eigenvalues --- 0.22856 0.26621 0.28101 0.28527 0.35855 Eigenvalues --- 0.37118 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37350 0.37424 0.52076 Eigenvalues --- 0.55514 0.72965 RFO step: Lambda=-2.50807472D-03 EMin= 1.65002574D-03 Quartic linear search produced a step of -0.28538. Iteration 1 RMS(Cart)= 0.14394073 RMS(Int)= 0.00852320 Iteration 2 RMS(Cart)= 0.01363769 RMS(Int)= 0.00015948 Iteration 3 RMS(Cart)= 0.00007287 RMS(Int)= 0.00015256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49931 -0.00762 -0.00361 -0.00860 -0.01221 2.48710 R2 2.02902 0.00030 0.00002 0.00102 0.00104 2.03006 R3 2.03016 -0.00487 -0.00307 -0.00522 -0.00829 2.02187 R4 2.48855 0.00107 0.00144 -0.00578 -0.00434 2.48421 R5 2.02833 0.00021 0.00002 0.00066 0.00068 2.02901 R6 2.03056 -0.00008 -0.00039 0.00118 0.00079 2.03135 R7 2.84857 0.00278 0.00462 -0.00674 -0.00212 2.84645 R8 2.03521 -0.00014 -0.00042 0.00156 0.00113 2.03635 R9 2.91321 0.00754 0.00658 0.00792 0.01450 2.92771 R10 2.05414 0.00134 0.00012 0.00396 0.00408 2.05822 R11 2.04776 -0.00073 -0.00051 0.00146 0.00095 2.04871 R12 2.85881 0.00589 0.00391 0.00392 0.00783 2.86664 R13 2.04983 0.00100 0.00067 0.00185 0.00252 2.05235 R14 2.05558 -0.00029 -0.00055 0.00276 0.00220 2.05778 R15 2.03518 -0.00030 -0.00002 0.00045 0.00043 2.03561 A1 2.10586 -0.00024 -0.00154 0.00413 0.00248 2.10834 A2 2.13812 0.00067 -0.00053 0.00581 0.00517 2.14329 A3 2.03876 -0.00037 0.00216 -0.00926 -0.00721 2.03154 A4 2.12391 0.00051 -0.00130 0.00680 0.00539 2.12930 A5 2.12322 0.00019 0.00027 0.00242 0.00257 2.12579 A6 2.03554 -0.00064 0.00116 -0.00850 -0.00745 2.02809 A7 2.16986 0.00408 0.00353 0.01125 0.01429 2.18415 A8 2.08975 -0.00124 -0.00198 0.00299 0.00052 2.09027 A9 2.02038 -0.00275 -0.00073 -0.01056 -0.01179 2.00859 A10 1.97026 0.01034 0.02066 -0.00609 0.01449 1.98474 A11 1.88218 -0.00452 -0.00249 -0.00771 -0.01039 1.87179 A12 1.94706 -0.00321 -0.00993 0.00102 -0.00890 1.93815 A13 1.86211 -0.00121 -0.00721 0.02102 0.01389 1.87600 A14 1.93066 -0.00390 -0.00451 -0.01273 -0.01725 1.91341 A15 1.86578 0.00215 0.00271 0.00637 0.00926 1.87504 A16 2.00217 0.01323 0.02392 -0.00044 0.02337 2.02553 A17 1.87701 -0.00222 -0.00708 0.01523 0.00813 1.88514 A18 1.91942 -0.00515 -0.00680 -0.01280 -0.01959 1.89984 A19 1.88854 -0.00528 -0.00557 -0.00343 -0.00921 1.87933 A20 1.92936 -0.00400 -0.01037 -0.00105 -0.01137 1.91799 A21 1.83912 0.00264 0.00457 0.00360 0.00837 1.84749 A22 2.20531 0.00713 0.01028 0.00928 0.01927 2.22459 A23 2.07865 -0.00493 -0.00461 -0.00781 -0.01271 2.06594 A24 1.99825 -0.00216 -0.00545 0.00016 -0.00558 1.99266 D1 3.09606 0.00171 0.01104 0.02786 0.03883 3.13489 D2 0.00475 0.00067 0.00325 -0.01406 -0.01075 -0.00600 D3 -0.01222 -0.00047 -0.00363 0.00300 -0.00069 -0.01292 D4 -3.10353 -0.00151 -0.01142 -0.03892 -0.05028 3.12938 D5 3.07402 0.00136 0.01696 0.02080 0.03789 3.11191 D6 0.02208 0.00021 -0.00042 -0.03013 -0.03069 -0.00861 D7 -0.03193 -0.00090 0.00300 -0.00394 -0.00081 -0.03274 D8 -3.08388 -0.00205 -0.01438 -0.05487 -0.06939 3.12992 D9 2.30505 -0.00043 -0.08903 0.07459 -0.01423 2.29082 D10 -1.92553 0.00120 -0.08735 0.09198 0.00466 -1.92087 D11 0.11825 -0.00075 -0.09095 0.09559 0.00468 0.12293 D12 -0.92297 0.00074 -0.07229 0.12427 0.05200 -0.87097 D13 1.12964 0.00236 -0.07061 0.14166 0.07090 1.20053 D14 -3.10977 0.00041 -0.07421 0.14527 0.07091 -3.03886 D15 -1.30876 -0.00136 0.03669 -0.14324 -0.10636 -1.41512 D16 2.87281 -0.00147 0.03374 -0.14956 -0.11584 2.75697 D17 0.87873 -0.00076 0.03540 -0.15551 -0.12000 0.75873 D18 2.91006 -0.00091 0.03275 -0.14381 -0.11108 2.79898 D19 0.80845 -0.00102 0.02980 -0.15013 -0.12056 0.68789 D20 -1.18564 -0.00031 0.03146 -0.15608 -0.12472 -1.31036 D21 0.88689 -0.00077 0.03572 -0.15666 -0.12082 0.76607 D22 -1.21472 -0.00088 0.03276 -0.16297 -0.13030 -1.34502 D23 3.07438 -0.00017 0.03442 -0.16893 -0.13446 2.93992 D24 0.65288 -0.00143 -0.00513 -0.17252 -0.17762 0.47525 D25 -2.53699 -0.00052 0.00235 -0.13249 -0.13002 -2.66701 D26 2.74811 0.00048 -0.00276 -0.15584 -0.15865 2.58945 D27 -0.44177 0.00139 0.00472 -0.11581 -0.11105 -0.55282 D28 -1.52941 -0.00151 -0.00567 -0.15404 -0.15982 -1.68923 D29 1.56390 -0.00060 0.00181 -0.11401 -0.11222 1.45168 Item Value Threshold Converged? Maximum Force 0.013229 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.599551 0.001800 NO RMS Displacement 0.146778 0.001200 NO Predicted change in Energy=-2.029748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279537 1.498302 0.209495 2 6 0 2.461132 1.115100 -0.007676 3 6 0 1.996430 2.333142 0.161355 4 6 0 1.140011 3.079428 -0.827821 5 6 0 -0.120851 3.723707 -0.199020 6 6 0 -1.304726 2.799783 0.015395 7 1 0 -2.189361 0.946421 0.356759 8 1 0 3.090834 0.640164 0.720854 9 1 0 2.241079 2.879479 1.057378 10 1 0 1.748170 3.883972 -1.239077 11 1 0 -0.445673 4.530431 -0.849560 12 1 0 -2.260257 3.296918 0.002235 13 1 0 -0.371864 0.932054 0.225003 14 1 0 2.229103 0.536802 -0.883601 15 1 0 0.848849 2.438427 -1.652252 16 1 0 0.157028 4.194538 0.742720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.766512 0.000000 3 C 3.381011 1.314590 0.000000 4 C 3.070863 2.505311 1.506275 0.000000 5 C 2.542020 3.675334 2.558597 1.549277 0.000000 6 C 1.316117 4.125576 3.337168 2.601145 1.516961 7 H 1.074262 4.667800 4.413845 4.127672 3.507270 8 H 4.483082 1.073706 2.092112 3.486275 4.546353 9 H 3.875732 2.072630 1.077588 2.192329 2.805347 10 H 4.117863 3.113087 2.104261 1.089164 2.144911 11 H 3.318243 4.563198 3.437135 2.149483 1.086056 12 H 2.059075 5.201149 4.367330 3.506868 2.190824 13 H 1.069928 2.848423 2.752438 2.829386 2.834807 14 H 3.798670 1.074947 2.091149 2.766619 4.018370 15 H 2.979927 2.656178 2.148766 1.084133 2.168904 16 H 3.101248 3.918537 2.680705 2.162481 1.088931 6 7 8 9 10 6 C 0.000000 7 H 2.081841 0.000000 8 H 4.947987 5.301586 0.000000 9 H 3.696595 4.884300 2.418648 0.000000 10 H 3.474096 5.165274 4.020742 2.554540 0.000000 11 H 2.116899 4.164227 5.487008 3.685200 2.320039 12 H 1.077198 2.378141 6.017386 4.642156 4.237095 13 H 2.098232 1.822323 3.510177 3.363449 3.918149 14 H 4.291529 4.607505 1.824155 3.042315 3.400177 15 H 2.747637 3.936106 3.727181 3.078137 1.751882 16 H 2.147340 4.025516 4.608825 2.484283 2.560411 11 12 13 14 15 11 H 0.000000 12 H 2.353683 0.000000 13 H 3.756122 3.034508 0.000000 14 H 4.806731 5.343903 2.854865 0.000000 15 H 2.587776 3.625035 2.698775 2.472267 0.000000 16 H 1.735347 2.682780 3.345379 4.507488 3.049333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468099 1.389515 0.037949 2 6 0 2.245845 0.762432 0.037657 3 6 0 1.475973 -0.222097 -0.369952 4 6 0 0.471618 -0.948687 0.485736 5 6 0 -0.924606 -1.084856 -0.171742 6 6 0 -1.829295 0.128709 -0.071913 7 1 0 -2.204412 2.169647 0.095184 8 1 0 2.965007 1.227810 -0.609702 9 1 0 1.553602 -0.577071 -1.384429 10 1 0 0.855353 -1.954628 0.650383 11 1 0 -1.437649 -1.918297 0.299089 12 1 0 -2.881186 -0.102019 -0.097342 13 1 0 -0.444366 1.697533 0.080866 14 1 0 2.188400 1.149106 1.039003 15 1 0 0.372602 -0.475952 1.456335 16 1 0 -0.795965 -1.366223 -1.215799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6896175 2.3916919 1.8365743 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 220.4218087607 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 0.021618 0.004600 -0.017806 Ang= 3.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723275. 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) = -231.687667802 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 -0.000192083 -0.000581681 -0.001819964 2 6 0.001492923 -0.003247154 -0.000030820 3 6 -0.001599517 -0.000365231 0.002236792 4 6 0.000056642 0.002562188 -0.001249056 5 6 0.000686634 0.001318163 -0.002544128 6 6 -0.000483607 0.001103431 0.001130355 7 1 0.000217751 0.000109607 -0.000188380 8 1 -0.000248747 0.000303018 0.000050686 9 1 0.000494928 -0.000192530 -0.000434926 10 1 -0.001146276 -0.000240461 -0.000270605 11 1 -0.000145068 -0.000515059 -0.000179329 12 1 0.000356136 0.000477409 0.001733938 13 1 0.001056022 0.000249179 0.000923622 14 1 0.000485183 0.000292535 -0.000301127 15 1 0.000575107 -0.000333115 0.000850650 16 1 -0.001606026 -0.000940300 0.000092290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247154 RMS 0.001086103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003104346 RMS 0.000891304 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 Update second derivatives using D2CorX and points 5 6 DE= -1.65D-03 DEPred=-2.03D-03 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-01 DXNew= 4.2426D-01 1.5975D+00 Trust test= 8.11D-01 RLast= 5.32D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00288 0.00616 0.01262 0.01647 Eigenvalues --- 0.02635 0.02674 0.02681 0.03341 0.03627 Eigenvalues --- 0.04326 0.05150 0.05334 0.09380 0.09755 Eigenvalues --- 0.12907 0.13235 0.15590 0.15992 0.15999 Eigenvalues --- 0.16008 0.16077 0.16267 0.21734 0.21992 Eigenvalues --- 0.23231 0.26676 0.28210 0.28578 0.35735 Eigenvalues --- 0.37165 0.37229 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37341 0.37619 0.53202 Eigenvalues --- 0.55172 0.69006 RFO step: Lambda=-1.12427689D-03 EMin= 1.74513323D-03 Quartic linear search produced a step of 0.00404. Iteration 1 RMS(Cart)= 0.08912983 RMS(Int)= 0.00514607 Iteration 2 RMS(Cart)= 0.00838669 RMS(Int)= 0.00004763 Iteration 3 RMS(Cart)= 0.00004795 RMS(Int)= 0.00003935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48710 0.00008 -0.00005 -0.00474 -0.00479 2.48231 R2 2.03006 -0.00027 0.00000 -0.00031 -0.00031 2.02975 R3 2.02187 0.00078 -0.00003 -0.00255 -0.00258 2.01929 R4 2.48421 0.00310 -0.00002 0.00456 0.00454 2.48876 R5 2.02901 -0.00025 0.00000 -0.00045 -0.00045 2.02856 R6 2.03135 -0.00002 0.00000 0.00015 0.00015 2.03150 R7 2.84645 0.00294 -0.00001 0.00976 0.00975 2.85620 R8 2.03635 -0.00035 0.00000 -0.00055 -0.00055 2.03580 R9 2.92771 0.00025 0.00006 0.00821 0.00827 2.93598 R10 2.05822 -0.00072 0.00002 -0.00069 -0.00067 2.05755 R11 2.04871 -0.00060 0.00000 -0.00134 -0.00134 2.04738 R12 2.86664 -0.00132 0.00003 -0.00015 -0.00012 2.86652 R13 2.05235 -0.00023 0.00001 -0.00001 0.00000 2.05235 R14 2.05778 -0.00074 0.00001 -0.00131 -0.00130 2.05648 R15 2.03561 -0.00012 0.00000 -0.00021 -0.00021 2.03540 A1 2.10834 0.00042 0.00001 0.00340 0.00338 2.11172 A2 2.14329 -0.00082 0.00002 -0.00329 -0.00330 2.13999 A3 2.03154 0.00041 -0.00003 -0.00004 -0.00009 2.03145 A4 2.12930 -0.00035 0.00002 -0.00039 -0.00038 2.12893 A5 2.12579 0.00011 0.00001 0.00154 0.00155 2.12734 A6 2.02809 0.00024 -0.00003 -0.00114 -0.00117 2.02692 A7 2.18415 0.00077 0.00006 0.00855 0.00859 2.19274 A8 2.09027 -0.00067 0.00000 -0.00406 -0.00408 2.08620 A9 2.00859 -0.00011 -0.00005 -0.00467 -0.00473 2.00386 A10 1.98474 -0.00006 0.00006 0.00903 0.00903 1.99378 A11 1.87179 0.00125 -0.00004 0.00928 0.00918 1.88097 A12 1.93815 -0.00116 -0.00004 -0.01740 -0.01741 1.92074 A13 1.87600 -0.00073 0.00006 0.00173 0.00169 1.87770 A14 1.91341 0.00074 -0.00007 -0.00599 -0.00606 1.90735 A15 1.87504 -0.00002 0.00004 0.00427 0.00436 1.87940 A16 2.02553 -0.00076 0.00009 0.00916 0.00913 2.03466 A17 1.88514 0.00059 0.00003 0.01254 0.01247 1.89761 A18 1.89984 0.00095 -0.00008 -0.00799 -0.00812 1.89172 A19 1.87933 0.00053 -0.00004 0.00361 0.00341 1.88274 A20 1.91799 -0.00132 -0.00005 -0.02587 -0.02594 1.89205 A21 1.84749 0.00012 0.00003 0.00984 0.00991 1.85740 A22 2.22459 -0.00253 0.00008 -0.00201 -0.00193 2.22265 A23 2.06594 0.00157 -0.00005 0.00145 0.00139 2.06733 A24 1.99266 0.00096 -0.00002 0.00056 0.00053 1.99319 D1 3.13489 0.00001 0.00016 0.00620 0.00636 3.14125 D2 -0.00600 0.00026 -0.00004 0.00997 0.00993 0.00392 D3 -0.01292 0.00075 0.00000 0.02076 0.02075 0.00784 D4 3.12938 0.00099 -0.00020 0.02452 0.02432 -3.12949 D5 3.11191 -0.00010 0.00015 -0.00187 -0.00172 3.11020 D6 -0.00861 0.00029 -0.00012 0.00893 0.00881 0.00019 D7 -0.03274 0.00036 0.00000 0.00310 0.00310 -0.02964 D8 3.12992 0.00074 -0.00028 0.01390 0.01362 -3.13965 D9 2.29082 0.00046 -0.00006 0.07397 0.07388 2.36470 D10 -1.92087 0.00036 0.00002 0.08771 0.08778 -1.83309 D11 0.12293 0.00044 0.00002 0.08884 0.08884 0.21177 D12 -0.87097 0.00008 0.00021 0.06361 0.06379 -0.80717 D13 1.20053 -0.00002 0.00029 0.07736 0.07769 1.27823 D14 -3.03886 0.00006 0.00029 0.07849 0.07875 -2.96010 D15 -1.41512 0.00163 -0.00043 0.05592 0.05554 -1.35958 D16 2.75697 0.00100 -0.00047 0.03546 0.03495 2.79193 D17 0.75873 0.00007 -0.00048 0.02144 0.02097 0.77970 D18 2.79898 0.00060 -0.00045 0.03780 0.03738 2.83636 D19 0.68789 -0.00003 -0.00049 0.01734 0.01680 0.70468 D20 -1.31036 -0.00096 -0.00050 0.00332 0.00281 -1.30755 D21 0.76607 0.00064 -0.00049 0.03494 0.03449 0.80056 D22 -1.34502 0.00001 -0.00053 0.01448 0.01391 -1.33112 D23 2.93992 -0.00093 -0.00054 0.00046 -0.00008 2.93984 D24 0.47525 -0.00081 -0.00072 -0.20356 -0.20426 0.27099 D25 -2.66701 -0.00104 -0.00053 -0.20719 -0.20770 -2.87471 D26 2.58945 -0.00014 -0.00064 -0.17840 -0.17903 2.41042 D27 -0.55282 -0.00038 -0.00045 -0.18203 -0.18246 -0.73528 D28 -1.68923 -0.00041 -0.00065 -0.17821 -0.17889 -1.86812 D29 1.45168 -0.00064 -0.00045 -0.18184 -0.18232 1.26936 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.435563 0.001800 NO RMS Displacement 0.091085 0.001200 NO Predicted change in Energy=-7.102513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303499 1.510892 0.145876 2 6 0 2.507152 1.120874 0.016012 3 6 0 1.982519 2.317303 0.182710 4 6 0 1.134727 3.055628 -0.827520 5 6 0 -0.129539 3.730475 -0.227473 6 6 0 -1.307791 2.822201 0.068732 7 1 0 -2.203590 0.966710 0.363570 8 1 0 3.125375 0.661947 0.764022 9 1 0 2.174422 2.858979 1.093935 10 1 0 1.748964 3.839869 -1.267046 11 1 0 -0.468604 4.504528 -0.909669 12 1 0 -2.236335 3.342803 0.232725 13 1 0 -0.418506 0.928649 0.005846 14 1 0 2.341963 0.547958 -0.878504 15 1 0 0.837883 2.384543 -1.624601 16 1 0 0.155226 4.235308 0.693571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.832760 0.000000 3 C 3.383722 1.316993 0.000000 4 C 3.046089 2.517612 1.511436 0.000000 5 C 2.538527 3.717720 2.574120 1.553655 0.000000 6 C 1.313583 4.177449 3.330773 2.612212 1.516897 7 H 1.074098 4.726061 4.402308 4.114199 3.505626 8 H 4.551675 1.073468 2.093859 3.496483 4.581855 9 H 3.848648 2.072109 1.077298 2.193542 2.795329 10 H 4.091212 3.100649 2.115313 1.088809 2.149756 11 H 3.282237 4.600122 3.461972 2.162575 1.086054 12 H 2.057577 5.242576 4.341990 3.545511 2.191040 13 H 1.068564 2.931984 2.779310 2.762440 2.826334 14 H 3.907172 1.075025 2.094267 2.783599 4.081737 15 H 2.912624 2.659874 2.140347 1.083426 2.167811 16 H 3.138517 3.961104 2.697911 2.159812 1.088242 6 7 8 9 10 6 C 0.000000 7 H 2.081402 0.000000 8 H 4.980270 5.352673 0.000000 9 H 3.630179 4.825049 2.416631 0.000000 10 H 3.487650 5.151372 4.014839 2.591793 0.000000 11 H 2.119369 4.140950 5.521173 3.702411 2.342456 12 H 1.077086 2.379918 6.018072 4.520015 4.287073 13 H 2.092922 1.820972 3.633876 3.410775 3.846217 14 H 4.403423 4.730766 1.823355 3.042927 3.367386 15 H 2.768184 3.900466 3.729005 3.066246 1.753822 16 H 2.127842 4.044335 4.647113 2.476232 2.557419 11 12 13 14 15 11 H 0.000000 12 H 2.404067 0.000000 13 H 3.691556 3.030530 0.000000 14 H 4.853318 5.477846 2.923558 0.000000 15 H 2.590825 3.717357 2.521210 2.488364 0.000000 16 H 1.741270 2.593936 3.425803 4.566157 3.043892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480292 1.382324 0.087371 2 6 0 2.295973 0.731748 0.006016 3 6 0 1.465942 -0.214096 -0.382440 4 6 0 0.465506 -0.924688 0.499958 5 6 0 -0.942533 -1.088515 -0.135991 6 6 0 -1.836660 0.136832 -0.130008 7 1 0 -2.203540 2.176162 0.066878 8 1 0 3.003924 1.178147 -0.666194 9 1 0 1.491349 -0.556337 -1.403614 10 1 0 0.852079 -1.921792 0.704526 11 1 0 -1.467573 -1.886786 0.380352 12 1 0 -2.873453 -0.072105 -0.333771 13 1 0 -0.469175 1.665915 0.284974 14 1 0 2.304460 1.100285 1.015861 15 1 0 0.372245 -0.407175 1.447215 16 1 0 -0.817925 -1.417938 -1.165663 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7656331 2.3395908 1.8208573 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 220.0039340186 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003114 -0.001700 0.003329 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723260. 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) = -231.688412470 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0019 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 -0.000799513 -0.002647369 -0.000780271 2 6 -0.000699776 0.000195916 -0.001103046 3 6 -0.001315897 0.000926607 0.002969307 4 6 -0.003069918 -0.000901585 -0.001406685 5 6 0.002984004 -0.001915424 0.001565491 6 6 0.000626413 0.002944228 -0.000252405 7 1 0.000255104 0.000120711 0.000110552 8 1 -0.000157097 0.000575603 0.000141970 9 1 0.000417110 -0.000421156 0.000207726 10 1 -0.001044787 -0.000474561 0.000232546 11 1 0.000688910 -0.000467909 -0.000414222 12 1 0.000540003 0.000949061 0.000566738 13 1 0.001824373 -0.001004701 -0.000114444 14 1 -0.000083730 0.000140271 -0.000158372 15 1 0.000664876 0.000487838 -0.001277466 16 1 -0.000830074 0.001492469 -0.000287419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003069918 RMS 0.001225583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381606 RMS 0.001261425 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.45D-04 DEPred=-7.10D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 7.1352D-01 1.5416D+00 Trust test= 1.05D+00 RLast= 5.14D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00272 0.00640 0.01262 0.01638 Eigenvalues --- 0.02610 0.02672 0.02683 0.03604 0.03681 Eigenvalues --- 0.04724 0.05202 0.05319 0.09453 0.09863 Eigenvalues --- 0.12440 0.13185 0.15617 0.15965 0.15998 Eigenvalues --- 0.16008 0.16047 0.16265 0.21887 0.22837 Eigenvalues --- 0.23290 0.26765 0.27807 0.29342 0.35868 Eigenvalues --- 0.37116 0.37226 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37380 0.37514 0.52022 Eigenvalues --- 0.56443 0.76799 RFO step: Lambda=-6.03054719D-04 EMin= 1.30064941D-03 Quartic linear search produced a step of 0.26369. Iteration 1 RMS(Cart)= 0.08074935 RMS(Int)= 0.00354901 Iteration 2 RMS(Cart)= 0.00581148 RMS(Int)= 0.00001712 Iteration 3 RMS(Cart)= 0.00001920 RMS(Int)= 0.00001441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48231 0.00348 -0.00126 0.00569 0.00442 2.48674 R2 2.02975 -0.00025 -0.00008 -0.00075 -0.00083 2.02892 R3 2.01929 0.00207 -0.00068 0.00302 0.00234 2.02164 R4 2.48876 -0.00106 0.00120 0.00013 0.00133 2.49008 R5 2.02856 -0.00024 -0.00012 -0.00078 -0.00090 2.02766 R6 2.03150 0.00007 0.00004 0.00008 0.00011 2.03162 R7 2.85620 -0.00035 0.00257 0.00158 0.00415 2.86035 R8 2.03580 0.00004 -0.00014 -0.00014 -0.00028 2.03551 R9 2.93598 -0.00438 0.00218 -0.01132 -0.00914 2.92684 R10 2.05755 -0.00103 -0.00018 -0.00309 -0.00327 2.05428 R11 2.04738 0.00046 -0.00035 0.00049 0.00014 2.04752 R12 2.86652 -0.00221 -0.00003 -0.00357 -0.00360 2.86292 R13 2.05235 -0.00029 0.00000 -0.00101 -0.00101 2.05133 R14 2.05648 0.00023 -0.00034 -0.00011 -0.00045 2.05603 R15 2.03540 0.00008 -0.00006 -0.00013 -0.00019 2.03521 A1 2.11172 0.00012 0.00089 0.00082 0.00170 2.11342 A2 2.13999 -0.00020 -0.00087 -0.00151 -0.00239 2.13759 A3 2.03145 0.00008 -0.00002 0.00069 0.00066 2.03211 A4 2.12893 -0.00062 -0.00010 -0.00423 -0.00434 2.12459 A5 2.12734 0.00010 0.00041 0.00081 0.00121 2.12855 A6 2.02692 0.00052 -0.00031 0.00343 0.00312 2.03003 A7 2.19274 -0.00220 0.00227 -0.00835 -0.00609 2.18665 A8 2.08620 0.00047 -0.00107 0.00018 -0.00091 2.08529 A9 2.00386 0.00173 -0.00125 0.00813 0.00688 2.01074 A10 1.99378 -0.00399 0.00238 -0.00830 -0.00595 1.98783 A11 1.88097 0.00172 0.00242 0.00049 0.00286 1.88384 A12 1.92074 0.00113 -0.00459 0.00731 0.00272 1.92346 A13 1.87770 0.00036 0.00045 -0.00660 -0.00618 1.87152 A14 1.90735 0.00180 -0.00160 0.01197 0.01039 1.91774 A15 1.87940 -0.00094 0.00115 -0.00545 -0.00428 1.87512 A16 2.03466 -0.00363 0.00241 -0.00340 -0.00103 2.03362 A17 1.89761 0.00025 0.00329 -0.00724 -0.00398 1.89363 A18 1.89172 0.00185 -0.00214 0.01082 0.00867 1.90039 A19 1.88274 0.00172 0.00090 0.00033 0.00118 1.88393 A20 1.89205 0.00076 -0.00684 0.00303 -0.00382 1.88823 A21 1.85740 -0.00078 0.00261 -0.00375 -0.00112 1.85628 A22 2.22265 -0.00192 -0.00051 -0.00401 -0.00452 2.21813 A23 2.06733 0.00197 0.00037 0.00681 0.00717 2.07450 A24 1.99319 -0.00006 0.00014 -0.00278 -0.00264 1.99055 D1 3.14125 -0.00017 0.00168 0.00484 0.00653 -3.13541 D2 0.00392 -0.00012 0.00262 -0.00015 0.00247 0.00639 D3 0.00784 0.00013 0.00547 0.00565 0.01112 0.01896 D4 -3.12949 0.00018 0.00641 0.00066 0.00706 -3.12243 D5 3.11020 -0.00008 -0.00045 0.00303 0.00258 3.11278 D6 0.00019 -0.00001 0.00232 0.00440 0.00672 0.00691 D7 -0.02964 0.00001 0.00082 -0.00591 -0.00509 -0.03473 D8 -3.13965 0.00008 0.00359 -0.00453 -0.00094 -3.14059 D9 2.36470 0.00043 0.01948 0.08474 0.10422 2.46892 D10 -1.83309 -0.00039 0.02315 0.07158 0.09474 -1.73835 D11 0.21177 0.00010 0.02343 0.06934 0.09276 0.30453 D12 -0.80717 0.00035 0.01682 0.08331 0.10012 -0.70705 D13 1.27823 -0.00047 0.02049 0.07015 0.09064 1.36887 D14 -2.96010 0.00001 0.02077 0.06791 0.08867 -2.87144 D15 -1.35958 0.00028 0.01464 0.02033 0.03500 -1.32458 D16 2.79193 0.00038 0.00922 0.02814 0.03735 2.82928 D17 0.77970 0.00019 0.00553 0.03064 0.03618 0.81588 D18 2.83636 0.00033 0.00986 0.02947 0.03931 2.87567 D19 0.70468 0.00043 0.00443 0.03727 0.04167 0.74635 D20 -1.30755 0.00024 0.00074 0.03977 0.04050 -1.26705 D21 0.80056 0.00028 0.00909 0.03321 0.04233 0.84288 D22 -1.33112 0.00038 0.00367 0.04102 0.04468 -1.28644 D23 2.93984 0.00019 -0.00002 0.04352 0.04351 2.98335 D24 0.27099 0.00005 -0.05386 -0.10230 -0.15616 0.11483 D25 -2.87471 0.00001 -0.05477 -0.09747 -0.15224 -3.02696 D26 2.41042 -0.00079 -0.04721 -0.11399 -0.16119 2.24924 D27 -0.73528 -0.00083 -0.04811 -0.10916 -0.15727 -0.89255 D28 -1.86812 -0.00042 -0.04717 -0.11667 -0.16384 -2.03196 D29 1.26936 -0.00046 -0.04808 -0.11184 -0.15992 1.10944 Item Value Threshold Converged? Maximum Force 0.004382 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.341410 0.001800 NO RMS Displacement 0.081637 0.001200 NO Predicted change in Energy=-4.321565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329841 1.523836 0.104555 2 6 0 2.552722 1.138907 0.026312 3 6 0 1.956391 2.300101 0.206134 4 6 0 1.121957 3.024027 -0.828629 5 6 0 -0.127587 3.729185 -0.245338 6 6 0 -1.298740 2.839328 0.117643 7 1 0 -2.219269 0.987553 0.376697 8 1 0 3.153543 0.688413 0.792722 9 1 0 2.076668 2.818324 1.142737 10 1 0 1.743224 3.792454 -1.281716 11 1 0 -0.475978 4.463473 -0.964919 12 1 0 -2.183617 3.377311 0.413391 13 1 0 -0.479810 0.931798 -0.162690 14 1 0 2.460626 0.588170 -0.892392 15 1 0 0.825614 2.340457 -1.615323 16 1 0 0.164466 4.285334 0.643004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.902383 0.000000 3 C 3.378198 1.317694 0.000000 4 C 3.022038 2.516286 1.513633 0.000000 5 C 2.536021 3.737297 2.566919 1.548817 0.000000 6 C 1.315925 4.211121 3.300678 2.605632 1.514992 7 H 1.073659 4.787231 4.380412 4.094366 3.504085 8 H 4.612183 1.072993 2.091601 3.494455 4.592350 9 H 3.789172 2.072070 1.077148 2.200017 2.759558 10 H 4.063508 3.067171 2.118079 1.087079 2.139630 11 H 3.242580 4.605248 3.459475 2.154989 1.085519 12 H 2.063900 5.252923 4.282873 3.548837 2.187464 13 H 1.069804 3.045467 2.818397 2.717822 2.820685 14 H 4.029518 1.075086 2.095643 2.780198 4.121104 15 H 2.875906 2.668631 2.144293 1.083501 2.171179 16 H 3.185710 3.998010 2.709797 2.161802 1.088002 6 7 8 9 10 6 C 0.000000 7 H 2.084120 0.000000 8 H 4.990490 5.397191 0.000000 9 H 3.527696 4.732189 2.412196 0.000000 10 H 3.481408 5.130220 3.990910 2.634025 0.000000 11 H 2.118189 4.113517 5.523930 3.696584 2.339976 12 H 1.076986 2.390306 5.988267 4.358261 4.297187 13 H 2.094732 1.822022 3.764745 3.434924 3.791761 14 H 4.496745 4.865338 1.824772 3.043479 3.306611 15 H 2.786562 3.881985 3.734593 3.066006 1.749742 16 H 2.123184 4.077802 4.679192 2.461376 2.537707 11 12 13 14 15 11 H 0.000000 12 H 2.448574 0.000000 13 H 3.621646 3.035681 0.000000 14 H 4.862806 5.572555 3.049051 0.000000 15 H 2.573785 3.774417 2.408027 2.503278 0.000000 16 H 1.739918 2.527987 3.508623 4.615064 3.052819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504386 1.370013 0.127105 2 6 0 2.337276 0.699218 -0.015224 3 6 0 1.444896 -0.191183 -0.398843 4 6 0 0.461452 -0.892514 0.513329 5 6 0 -0.941784 -1.091290 -0.111373 6 6 0 -1.832390 0.132506 -0.177278 7 1 0 -2.218638 2.167893 0.049805 8 1 0 3.025811 1.142878 -0.708332 9 1 0 1.404955 -0.490058 -1.432925 10 1 0 0.857405 -1.880021 0.736472 11 1 0 -1.465345 -1.855801 0.454099 12 1 0 -2.834760 -0.071747 -0.514081 13 1 0 -0.521295 1.640637 0.450795 14 1 0 2.412892 1.025366 1.006402 15 1 0 0.374588 -0.357890 1.451736 16 1 0 -0.825998 -1.481757 -1.120272 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8554734 2.3031305 1.8195091 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 219.9925108532 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= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001315 -0.001652 0.000516 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723229. 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) = -231.688842643 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0019 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 -0.000400955 0.000740328 -0.000421002 2 6 -0.001960586 0.001052575 -0.000136894 3 6 -0.000689602 -0.000562128 0.000841261 4 6 -0.001407831 -0.000050487 0.000857056 5 6 0.001244735 -0.002293265 0.000978300 6 6 0.001046308 -0.000465187 0.000126358 7 1 0.000125519 -0.000023988 0.000129829 8 1 0.000367672 0.000128969 -0.000018362 9 1 0.000125461 -0.000120843 -0.000114959 10 1 0.000224099 0.000101988 -0.000267965 11 1 -0.000270699 0.000426614 -0.000552079 12 1 0.000063206 0.000230935 0.000097603 13 1 0.000970681 -0.000800195 -0.000159172 14 1 -0.000006334 0.000103103 0.000001852 15 1 0.000275405 0.000453522 -0.000849388 16 1 0.000292923 0.001078061 -0.000512436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293265 RMS 0.000711337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356887 RMS 0.000899327 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 Update second derivatives using D2CorX and points 7 8 DE= -4.30D-04 DEPred=-4.32D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 1.2000D+00 1.4095D+00 Trust test= 9.95D-01 RLast= 4.70D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00368 0.00636 0.01267 0.01631 Eigenvalues --- 0.02635 0.02674 0.02693 0.03640 0.03687 Eigenvalues --- 0.04789 0.05160 0.05351 0.09421 0.09891 Eigenvalues --- 0.12391 0.13234 0.15559 0.15977 0.15998 Eigenvalues --- 0.16012 0.16021 0.16284 0.21894 0.22154 Eigenvalues --- 0.23200 0.26791 0.27596 0.29241 0.35276 Eigenvalues --- 0.36958 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37360 0.37690 0.46986 Eigenvalues --- 0.55674 0.69978 RFO step: Lambda=-4.52454260D-04 EMin= 1.28389259D-03 Quartic linear search produced a step of 0.21492. Iteration 1 RMS(Cart)= 0.07304471 RMS(Int)= 0.00212286 Iteration 2 RMS(Cart)= 0.00342005 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48674 0.00007 0.00095 0.00016 0.00111 2.48784 R2 2.02892 -0.00006 -0.00018 -0.00049 -0.00067 2.02826 R3 2.02164 0.00125 0.00050 0.00088 0.00139 2.02302 R4 2.49008 -0.00183 0.00028 -0.00174 -0.00146 2.48863 R5 2.02766 0.00014 -0.00019 0.00004 -0.00016 2.02751 R6 2.03162 -0.00005 0.00002 -0.00056 -0.00054 2.03108 R7 2.86035 -0.00109 0.00089 0.00147 0.00236 2.86272 R8 2.03551 -0.00014 -0.00006 -0.00104 -0.00110 2.03441 R9 2.92684 -0.00310 -0.00196 -0.00818 -0.01015 2.91670 R10 2.05428 0.00031 -0.00070 -0.00062 -0.00132 2.05296 R11 2.04752 0.00026 0.00003 0.00000 0.00003 2.04755 R12 2.86292 -0.00126 -0.00077 0.00008 -0.00070 2.86222 R13 2.05133 0.00074 -0.00022 0.00165 0.00143 2.05277 R14 2.05603 0.00021 -0.00010 -0.00045 -0.00055 2.05548 R15 2.03521 0.00009 -0.00004 -0.00021 -0.00026 2.03495 A1 2.11342 -0.00001 0.00037 -0.00071 -0.00035 2.11307 A2 2.13759 0.00013 -0.00051 -0.00032 -0.00085 2.13674 A3 2.03211 -0.00012 0.00014 0.00094 0.00107 2.03318 A4 2.12459 0.00002 -0.00093 -0.00229 -0.00323 2.12136 A5 2.12855 -0.00009 0.00026 -0.00057 -0.00032 2.12823 A6 2.03003 0.00007 0.00067 0.00290 0.00356 2.03360 A7 2.18665 -0.00127 -0.00131 -0.00592 -0.00723 2.17943 A8 2.08529 0.00052 -0.00019 0.00003 -0.00016 2.08513 A9 2.01074 0.00075 0.00148 0.00593 0.00741 2.01815 A10 1.98783 -0.00296 -0.00128 0.00161 0.00033 1.98816 A11 1.88384 0.00116 0.00062 0.00339 0.00400 1.88783 A12 1.92346 0.00082 0.00059 -0.00328 -0.00269 1.92077 A13 1.87152 0.00104 -0.00133 -0.00034 -0.00167 1.86984 A14 1.91774 0.00076 0.00223 0.00257 0.00480 1.92254 A15 1.87512 -0.00071 -0.00092 -0.00422 -0.00513 1.86999 A16 2.03362 -0.00336 -0.00022 0.00607 0.00584 2.03946 A17 1.89363 0.00088 -0.00086 -0.00557 -0.00642 1.88721 A18 1.90039 0.00080 0.00186 0.00148 0.00333 1.90372 A19 1.88393 0.00126 0.00025 -0.00154 -0.00127 1.88265 A20 1.88823 0.00128 -0.00082 0.00086 0.00001 1.88823 A21 1.85628 -0.00068 -0.00024 -0.00200 -0.00224 1.85404 A22 2.21813 -0.00109 -0.00097 0.00241 0.00144 2.21957 A23 2.07450 0.00077 0.00154 0.00029 0.00183 2.07633 A24 1.99055 0.00032 -0.00057 -0.00270 -0.00327 1.98729 D1 -3.13541 -0.00015 0.00140 0.00213 0.00354 -3.13187 D2 0.00639 -0.00013 0.00053 0.00072 0.00125 0.00764 D3 0.01896 0.00012 0.00239 0.01056 0.01295 0.03191 D4 -3.12243 0.00013 0.00152 0.00915 0.01066 -3.11176 D5 3.11278 -0.00026 0.00055 -0.00609 -0.00553 3.10724 D6 0.00691 -0.00037 0.00144 -0.00778 -0.00633 0.00058 D7 -0.03473 0.00009 -0.00109 0.00043 -0.00066 -0.03539 D8 -3.14059 -0.00002 -0.00020 -0.00126 -0.00147 3.14113 D9 2.46892 -0.00057 0.02240 0.00731 0.02971 2.49862 D10 -1.73835 -0.00029 0.02036 0.01019 0.03055 -1.70779 D11 0.30453 -0.00002 0.01994 0.00528 0.02522 0.32975 D12 -0.70705 -0.00047 0.02152 0.00884 0.03036 -0.67670 D13 1.36887 -0.00019 0.01948 0.01172 0.03120 1.40008 D14 -2.87144 0.00008 0.01906 0.00682 0.02587 -2.84556 D15 -1.32458 0.00073 0.00752 0.11405 0.12157 -1.20302 D16 2.82928 0.00074 0.00803 0.11624 0.12427 2.95354 D17 0.81588 0.00065 0.00778 0.12081 0.12859 0.94447 D18 2.87567 0.00037 0.00845 0.10908 0.11751 2.99319 D19 0.74635 0.00038 0.00896 0.11126 0.12021 0.86656 D20 -1.26705 0.00028 0.00870 0.11583 0.12454 -1.14251 D21 0.84288 0.00023 0.00910 0.11292 0.12201 0.96490 D22 -1.28644 0.00024 0.00960 0.11511 0.12471 -1.16173 D23 2.98335 0.00014 0.00935 0.11968 0.12904 3.11239 D24 0.11483 -0.00010 -0.03356 -0.02221 -0.05577 0.05906 D25 -3.02696 -0.00011 -0.03272 -0.02086 -0.05358 -3.08054 D26 2.24924 -0.00029 -0.03464 -0.02653 -0.06117 2.18806 D27 -0.89255 -0.00030 -0.03380 -0.02518 -0.05898 -0.95154 D28 -2.03196 0.00021 -0.03521 -0.02922 -0.06443 -2.09639 D29 1.10944 0.00020 -0.03437 -0.02787 -0.06224 1.04720 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000899 0.000300 NO Maximum Displacement 0.217462 0.001800 NO RMS Displacement 0.072702 0.001200 NO Predicted change in Energy=-2.763250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291968 1.522601 0.145533 2 6 0 2.524881 1.126392 0.005621 3 6 0 1.907049 2.269566 0.219461 4 6 0 1.134816 3.045809 -0.827428 5 6 0 -0.133047 3.738277 -0.284064 6 6 0 -1.277567 2.838988 0.134785 7 1 0 -2.165226 0.980716 0.454998 8 1 0 3.083390 0.636784 0.779887 9 1 0 1.961592 2.727161 1.192405 10 1 0 1.783032 3.825428 -1.217596 11 1 0 -0.503295 4.414362 -1.049457 12 1 0 -2.158176 3.372737 0.449823 13 1 0 -0.439426 0.936926 -0.130527 14 1 0 2.496413 0.634707 -0.949696 15 1 0 0.879591 2.397650 -1.657340 16 1 0 0.138308 4.360565 0.565782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.839908 0.000000 3 C 3.285899 1.316924 0.000000 4 C 3.025905 2.512054 1.514884 0.000000 5 C 2.537100 3.737706 2.563717 1.543449 0.000000 6 C 1.316510 4.172323 3.236231 2.605422 1.514623 7 H 1.073307 4.713838 4.277854 4.098721 3.504299 8 H 4.508973 1.072910 2.088979 3.490531 4.593117 9 H 3.623887 2.070800 1.076563 2.205634 2.754965 10 H 4.076366 3.054733 2.121608 1.086379 2.133174 11 H 3.226808 4.592797 3.466996 2.146076 1.086278 12 H 2.065409 5.212908 4.218544 3.547119 2.184802 13 H 1.070538 2.973474 2.721096 2.722370 2.822235 14 H 4.042241 1.074800 2.094527 2.771698 4.121805 15 H 2.954950 2.662427 2.143469 1.083515 2.169932 16 H 3.205673 4.058249 2.760555 2.159316 1.087711 6 7 8 9 10 6 C 0.000000 7 H 2.084143 0.000000 8 H 4.927860 5.269897 0.000000 9 H 3.409284 4.541417 2.407961 0.000000 10 H 3.488447 5.145746 3.980995 2.654464 0.000000 11 H 2.117482 4.100650 5.520952 3.734737 2.366939 12 H 1.076852 2.392037 5.921858 4.235645 4.303293 13 H 2.095402 1.822949 3.650913 3.274137 3.803220 14 H 4.503097 4.880959 1.826473 3.041874 3.280455 15 H 2.838983 3.967441 3.727929 3.065999 1.745890 16 H 2.122653 4.091690 4.752462 2.526862 2.484336 11 12 13 14 15 11 H 0.000000 12 H 2.464033 0.000000 13 H 3.597371 3.037117 0.000000 14 H 4.826385 5.578590 3.062927 0.000000 15 H 2.519727 3.823475 2.490919 2.494563 0.000000 16 H 1.738834 2.502617 3.541176 4.662548 3.056928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442973 1.388909 0.152505 2 6 0 2.326622 0.672275 0.005916 3 6 0 1.398502 -0.157558 -0.423340 4 6 0 0.459227 -0.942991 0.468699 5 6 0 -0.967646 -1.090340 -0.100998 6 6 0 -1.811267 0.165882 -0.166502 7 1 0 -2.128306 2.211407 0.076329 8 1 0 2.984681 1.178568 -0.673615 9 1 0 1.294643 -0.335277 -1.480041 10 1 0 0.862158 -1.945065 0.585805 11 1 0 -1.499985 -1.818106 0.504786 12 1 0 -2.816167 -0.001895 -0.515265 13 1 0 -0.450767 1.622763 0.479448 14 1 0 2.464906 0.879060 1.051532 15 1 0 0.423060 -0.496028 1.455066 16 1 0 -0.909009 -1.512491 -1.101730 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7801035 2.3624291 1.8454569 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 220.5781576108 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.015492 -0.004459 0.007502 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723282. 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) = -231.689019612 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000489185 0.001164587 -0.000186867 2 6 -0.000781270 0.000729273 0.000378451 3 6 -0.000372654 0.000557875 -0.000493909 4 6 -0.000299483 -0.001540094 0.001562892 5 6 -0.000539101 -0.000975719 0.000730270 6 6 0.001095427 -0.000994993 -0.000233651 7 1 -0.000162957 -0.000130364 0.000161783 8 1 0.000317648 -0.000446366 -0.000155268 9 1 -0.000089291 0.000474858 -0.000069644 10 1 0.000761189 0.000522550 -0.000236151 11 1 -0.000437061 0.000678201 -0.000148910 12 1 -0.000320394 0.000034989 -0.000210571 13 1 -0.000032312 -0.000341249 -0.000519582 14 1 0.000104140 -0.000169609 -0.000032060 15 1 -0.000492328 -0.000167910 -0.000412829 16 1 0.000759261 0.000603971 -0.000133952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562892 RMS 0.000590284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559870 RMS 0.000596858 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 8 9 DE= -1.77D-04 DEPred=-2.76D-04 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 2.0182D+00 1.2174D+00 Trust test= 6.40D-01 RLast= 4.06D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00147 0.00530 0.00662 0.01300 0.01628 Eigenvalues --- 0.02629 0.02683 0.02711 0.03596 0.03704 Eigenvalues --- 0.04819 0.05141 0.05412 0.09437 0.09924 Eigenvalues --- 0.12729 0.13511 0.15603 0.15996 0.15997 Eigenvalues --- 0.16012 0.16124 0.16278 0.21735 0.22077 Eigenvalues --- 0.23182 0.26827 0.27586 0.28925 0.33906 Eigenvalues --- 0.37022 0.37216 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37392 0.37696 0.42194 Eigenvalues --- 0.55794 0.66293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.91115066D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76944 0.23056 Iteration 1 RMS(Cart)= 0.02908024 RMS(Int)= 0.00036779 Iteration 2 RMS(Cart)= 0.00057595 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48784 -0.00070 -0.00026 -0.00107 -0.00132 2.48652 R2 2.02826 0.00025 0.00015 0.00027 0.00043 2.02868 R3 2.02302 0.00029 -0.00032 -0.00037 -0.00069 2.02234 R4 2.48863 -0.00030 0.00034 0.00056 0.00090 2.48952 R5 2.02751 0.00026 0.00004 0.00051 0.00054 2.02805 R6 2.03108 0.00010 0.00012 0.00003 0.00016 2.03124 R7 2.86272 -0.00126 -0.00055 -0.00345 -0.00400 2.85872 R8 2.03441 0.00013 0.00025 -0.00018 0.00007 2.03448 R9 2.91670 -0.00087 0.00234 -0.00482 -0.00248 2.91422 R10 2.05296 0.00091 0.00030 0.00156 0.00187 2.05482 R11 2.04755 0.00053 -0.00001 0.00073 0.00072 2.04827 R12 2.86222 -0.00092 0.00016 -0.00170 -0.00154 2.86068 R13 2.05277 0.00068 -0.00033 0.00178 0.00145 2.05422 R14 2.05548 0.00043 0.00013 0.00030 0.00042 2.05590 R15 2.03495 0.00022 0.00006 0.00027 0.00033 2.03528 A1 2.11307 -0.00013 0.00008 0.00034 0.00042 2.11349 A2 2.13674 0.00028 0.00020 0.00063 0.00083 2.13757 A3 2.03318 -0.00015 -0.00025 -0.00097 -0.00121 2.03196 A4 2.12136 0.00056 0.00074 0.00236 0.00309 2.12445 A5 2.12823 -0.00010 0.00007 -0.00056 -0.00051 2.12772 A6 2.03360 -0.00046 -0.00082 -0.00178 -0.00262 2.03097 A7 2.17943 -0.00002 0.00167 -0.00282 -0.00116 2.17826 A8 2.08513 0.00046 0.00004 0.00275 0.00278 2.08791 A9 2.01815 -0.00043 -0.00171 -0.00020 -0.00192 2.01623 A10 1.98816 -0.00138 -0.00008 -0.00515 -0.00523 1.98293 A11 1.88783 -0.00002 -0.00092 -0.00079 -0.00170 1.88613 A12 1.92077 0.00091 0.00062 0.00348 0.00409 1.92486 A13 1.86984 0.00078 0.00039 0.00507 0.00546 1.87530 A14 1.92254 -0.00011 -0.00111 -0.00180 -0.00291 1.91963 A15 1.86999 -0.00012 0.00118 -0.00052 0.00067 1.87066 A16 2.03946 -0.00256 -0.00135 -0.00659 -0.00793 2.03153 A17 1.88721 0.00131 0.00148 0.00390 0.00538 1.89260 A18 1.90372 -0.00011 -0.00077 -0.00304 -0.00379 1.89993 A19 1.88265 0.00034 0.00029 -0.00100 -0.00070 1.88195 A20 1.88823 0.00167 0.00000 0.00953 0.00953 1.89776 A21 1.85404 -0.00050 0.00052 -0.00262 -0.00211 1.85194 A22 2.21957 -0.00054 -0.00033 -0.00216 -0.00250 2.21707 A23 2.07633 0.00019 -0.00042 0.00014 -0.00030 2.07604 A24 1.98729 0.00036 0.00075 0.00201 0.00275 1.99003 D1 -3.13187 0.00005 -0.00082 0.00071 -0.00011 -3.13199 D2 0.00764 -0.00021 -0.00029 -0.00918 -0.00946 -0.00182 D3 0.03191 -0.00030 -0.00299 0.00063 -0.00236 0.02955 D4 -3.11176 -0.00056 -0.00246 -0.00926 -0.01171 -3.12347 D5 3.10724 -0.00006 0.00128 -0.01400 -0.01273 3.09451 D6 0.00058 -0.00008 0.00146 -0.00461 -0.00314 -0.00257 D7 -0.03539 0.00002 0.00015 -0.00166 -0.00151 -0.03690 D8 3.14113 0.00000 0.00034 0.00773 0.00808 -3.13398 D9 2.49862 -0.00036 -0.00685 0.01788 0.01102 2.50964 D10 -1.70779 -0.00025 -0.00704 0.02052 0.01347 -1.69432 D11 0.32975 0.00010 -0.00582 0.02136 0.01554 0.34530 D12 -0.67670 -0.00033 -0.00700 0.00887 0.00187 -0.67483 D13 1.40008 -0.00021 -0.00719 0.01151 0.00432 1.40439 D14 -2.84556 0.00013 -0.00597 0.01235 0.00639 -2.83917 D15 -1.20302 -0.00045 -0.02803 0.00555 -0.02249 -1.22551 D16 2.95354 -0.00015 -0.02865 0.00836 -0.02030 2.93324 D17 0.94447 -0.00020 -0.02965 0.01095 -0.01870 0.92578 D18 2.99319 -0.00013 -0.02709 0.00618 -0.02092 2.97227 D19 0.86656 0.00017 -0.02772 0.00899 -0.01872 0.84784 D20 -1.14251 0.00012 -0.02871 0.01159 -0.01712 -1.15963 D21 0.96490 -0.00036 -0.02813 0.00490 -0.02324 0.94166 D22 -1.16173 -0.00006 -0.02875 0.00771 -0.02104 -1.18277 D23 3.11239 -0.00011 -0.02975 0.01030 -0.01944 3.09295 D24 0.05906 -0.00061 0.01286 -0.04718 -0.03434 0.02473 D25 -3.08054 -0.00036 0.01235 -0.03772 -0.02537 -3.10591 D26 2.18806 -0.00040 0.01410 -0.04741 -0.03331 2.15476 D27 -0.95154 -0.00015 0.01360 -0.03795 -0.02435 -0.97588 D28 -2.09639 0.00003 0.01485 -0.04617 -0.03130 -2.12769 D29 1.04720 0.00028 0.01435 -0.03671 -0.02234 1.02486 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.134080 0.001800 NO RMS Displacement 0.029091 0.001200 NO Predicted change in Energy=-7.553401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301035 1.524593 0.116599 2 6 0 2.529793 1.133165 0.021262 3 6 0 1.908331 2.276912 0.224160 4 6 0 1.126792 3.033348 -0.827255 5 6 0 -0.129597 3.737253 -0.275719 6 6 0 -1.273428 2.839785 0.145964 7 1 0 -2.171382 0.981135 0.432230 8 1 0 3.106301 0.659604 0.792710 9 1 0 1.973422 2.754557 1.186808 10 1 0 1.775255 3.801423 -1.241889 11 1 0 -0.503742 4.418298 -1.035895 12 1 0 -2.143463 3.371858 0.492262 13 1 0 -0.463493 0.939253 -0.201479 14 1 0 2.495217 0.628169 -0.926979 15 1 0 0.853525 2.371518 -1.640976 16 1 0 0.157871 4.357796 0.570385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.851953 0.000000 3 C 3.298118 1.317399 0.000000 4 C 3.010240 2.509799 1.512770 0.000000 5 C 2.534175 3.733876 2.556487 1.542137 0.000000 6 C 1.315809 4.170442 3.232109 2.597244 1.513808 7 H 1.073533 4.721552 4.285602 4.083605 3.502323 8 H 4.542019 1.073198 2.091427 3.489614 4.591786 9 H 3.657898 2.072911 1.076602 2.202489 2.743604 10 H 4.061158 3.047044 2.119232 1.087366 2.136835 11 H 3.215190 4.594781 3.462855 2.149478 1.087048 12 H 2.064751 5.203163 4.205689 3.542637 2.186084 13 H 1.070174 3.007819 2.756093 2.702931 2.818831 14 H 4.037840 1.074884 2.094734 2.769010 4.120703 15 H 2.906627 2.665788 2.144831 1.083898 2.166954 16 H 3.218908 4.040519 2.741178 2.155543 1.087935 6 7 8 9 10 6 C 0.000000 7 H 2.083950 0.000000 8 H 4.934925 5.299741 0.000000 9 H 3.410667 4.570974 2.414033 0.000000 10 H 3.485018 5.131534 3.972695 2.652125 0.000000 11 H 2.116816 4.092738 5.523041 3.720857 2.369978 12 H 1.077026 2.391640 5.916638 4.220449 4.306757 13 H 2.094930 1.822148 3.716186 3.340841 3.779744 14 H 4.499459 4.873312 1.825306 3.043335 3.269106 15 H 2.817154 3.921914 3.732087 3.065493 1.747422 16 H 2.129110 4.104430 4.734901 2.499315 2.491951 11 12 13 14 15 11 H 0.000000 12 H 2.473658 0.000000 13 H 3.577936 3.036634 0.000000 14 H 4.834324 5.573098 3.062203 0.000000 15 H 2.529349 3.812259 2.420346 2.498841 0.000000 16 H 1.738254 2.504858 3.559257 4.649236 3.052761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455502 1.380148 0.156864 2 6 0 2.327726 0.674820 -0.008206 3 6 0 1.400374 -0.165457 -0.419903 4 6 0 0.455859 -0.921706 0.488091 5 6 0 -0.960400 -1.092103 -0.097879 6 6 0 -1.806909 0.159716 -0.187248 7 1 0 -2.139506 2.201956 0.060717 8 1 0 3.000317 1.153278 -0.694101 9 1 0 1.306475 -0.381589 -1.470399 10 1 0 0.864897 -1.916630 0.646776 11 1 0 -1.498917 -1.815384 0.509193 12 1 0 -2.799742 -0.008755 -0.569198 13 1 0 -0.479074 1.614080 0.527185 14 1 0 2.458407 0.911677 1.032081 15 1 0 0.400232 -0.440043 1.457494 16 1 0 -0.879975 -1.531092 -1.090061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8076569 2.3560611 1.8498771 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 220.7017433762 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= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005578 0.001227 -0.001406 Ang= 0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723260. 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) = -231.689091178 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 -0.000050588 0.000279326 0.000060311 2 6 -0.000296121 0.001308804 0.000484602 3 6 0.001002781 -0.000842384 -0.000571849 4 6 -0.000541515 -0.000604744 0.000210531 5 6 -0.000330155 0.000081393 -0.000124678 6 6 0.000521488 0.000195062 0.000176754 7 1 -0.000103874 -0.000026695 -0.000156797 8 1 -0.000276261 -0.000308626 0.000056111 9 1 -0.000087867 0.000036949 0.000051754 10 1 0.000004298 0.000257409 -0.000046537 11 1 -0.000071126 0.000270061 -0.000099160 12 1 0.000013548 0.000029829 0.000173719 13 1 0.000382377 -0.000560539 -0.000085432 14 1 -0.000204771 -0.000196493 0.000012392 15 1 0.000248095 -0.000017419 -0.000322386 16 1 -0.000210309 0.000098067 0.000180664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308804 RMS 0.000369357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149544 RMS 0.000309372 Search for a local minimum. Step number 10 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 8 9 10 DE= -7.16D-05 DEPred=-7.55D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.0474D+00 3.0239D-01 Trust test= 9.47D-01 RLast= 1.01D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00151 0.00554 0.00629 0.01352 0.01669 Eigenvalues --- 0.02667 0.02699 0.03028 0.03680 0.03921 Eigenvalues --- 0.04901 0.05157 0.05503 0.09387 0.09999 Eigenvalues --- 0.12677 0.13419 0.15554 0.15815 0.15994 Eigenvalues --- 0.16002 0.16088 0.16352 0.21928 0.22278 Eigenvalues --- 0.23142 0.25815 0.27446 0.29706 0.29974 Eigenvalues --- 0.37030 0.37122 0.37224 0.37230 0.37230 Eigenvalues --- 0.37232 0.37239 0.37336 0.37452 0.38496 Eigenvalues --- 0.56128 0.64139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.37934639D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94985 0.05700 -0.00686 Iteration 1 RMS(Cart)= 0.01095122 RMS(Int)= 0.00004801 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48652 0.00031 0.00007 0.00033 0.00040 2.48692 R2 2.02868 0.00005 -0.00003 0.00022 0.00019 2.02888 R3 2.02234 0.00063 0.00004 0.00041 0.00046 2.02279 R4 2.48952 -0.00115 -0.00005 -0.00070 -0.00075 2.48877 R5 2.02805 0.00003 -0.00003 0.00018 0.00015 2.02820 R6 2.03124 0.00009 -0.00001 0.00018 0.00017 2.03141 R7 2.85872 0.00009 0.00022 -0.00038 -0.00016 2.85856 R8 2.03448 0.00006 -0.00001 0.00003 0.00002 2.03450 R9 2.91422 0.00009 0.00005 0.00019 0.00024 2.91446 R10 2.05482 0.00020 -0.00010 0.00076 0.00066 2.05548 R11 2.04827 0.00019 -0.00004 0.00057 0.00054 2.04881 R12 2.86068 -0.00048 0.00007 -0.00118 -0.00111 2.85957 R13 2.05422 0.00026 -0.00006 0.00092 0.00086 2.05508 R14 2.05590 0.00014 -0.00003 0.00018 0.00015 2.05605 R15 2.03528 0.00006 -0.00002 0.00018 0.00016 2.03544 A1 2.11349 -0.00016 -0.00002 -0.00070 -0.00072 2.11277 A2 2.13757 0.00034 -0.00005 0.00174 0.00169 2.13926 A3 2.03196 -0.00018 0.00007 -0.00104 -0.00097 2.03099 A4 2.12445 0.00016 -0.00018 0.00170 0.00150 2.12595 A5 2.12772 -0.00005 0.00002 -0.00048 -0.00048 2.12725 A6 2.03097 -0.00011 0.00016 -0.00112 -0.00099 2.02999 A7 2.17826 0.00040 0.00001 0.00095 0.00095 2.17921 A8 2.08791 -0.00013 -0.00014 0.00050 0.00035 2.08825 A9 2.01623 -0.00026 0.00015 -0.00114 -0.00100 2.01523 A10 1.98293 -0.00076 0.00026 -0.00152 -0.00125 1.98168 A11 1.88613 0.00031 0.00011 -0.00092 -0.00081 1.88532 A12 1.92486 0.00018 -0.00022 0.00207 0.00184 1.92670 A13 1.87530 0.00016 -0.00029 -0.00023 -0.00052 1.87478 A14 1.91963 0.00032 0.00018 0.00127 0.00145 1.92108 A15 1.87066 -0.00017 -0.00007 -0.00076 -0.00083 1.86983 A16 2.03153 -0.00112 0.00044 -0.00297 -0.00253 2.02900 A17 1.89260 0.00038 -0.00031 0.00229 0.00198 1.89458 A18 1.89993 0.00047 0.00021 -0.00002 0.00019 1.90012 A19 1.88195 0.00043 0.00003 0.00043 0.00045 1.88241 A20 1.89776 0.00011 -0.00048 0.00139 0.00091 1.89867 A21 1.85194 -0.00021 0.00009 -0.00099 -0.00090 1.85103 A22 2.21707 -0.00013 0.00014 -0.00027 -0.00014 2.21693 A23 2.07604 0.00007 0.00003 -0.00051 -0.00048 2.07556 A24 1.99003 0.00006 -0.00016 0.00078 0.00062 1.99065 D1 -3.13199 0.00017 0.00003 0.00275 0.00278 -3.12920 D2 -0.00182 0.00015 0.00048 0.00247 0.00295 0.00113 D3 0.02955 0.00007 0.00021 0.00297 0.00318 0.03273 D4 -3.12347 0.00004 0.00066 0.00269 0.00335 -3.12012 D5 3.09451 0.00050 0.00060 0.01218 0.01278 3.10729 D6 -0.00257 0.00018 0.00011 0.00343 0.00354 0.00097 D7 -0.03690 -0.00007 0.00007 0.00094 0.00101 -0.03589 D8 -3.13398 -0.00040 -0.00042 -0.00781 -0.00823 3.14098 D9 2.50964 -0.00033 -0.00035 -0.01518 -0.01553 2.49411 D10 -1.69432 -0.00039 -0.00047 -0.01704 -0.01750 -1.71182 D11 0.34530 -0.00032 -0.00061 -0.01734 -0.01795 0.32735 D12 -0.67483 -0.00001 0.00011 -0.00672 -0.00661 -0.68144 D13 1.40439 -0.00007 0.00000 -0.00857 -0.00858 1.39582 D14 -2.83917 0.00000 -0.00014 -0.00888 -0.00902 -2.84820 D15 -1.22551 0.00019 0.00196 -0.00057 0.00139 -1.22412 D16 2.93324 0.00011 0.00187 -0.00087 0.00100 2.93425 D17 0.92578 -0.00010 0.00182 -0.00091 0.00091 0.92669 D18 2.97227 0.00016 0.00185 0.00166 0.00351 2.97578 D19 0.84784 0.00008 0.00176 0.00136 0.00312 0.85096 D20 -1.15963 -0.00013 0.00171 0.00132 0.00303 -1.15659 D21 0.94166 0.00011 0.00200 0.00202 0.00402 0.94568 D22 -1.18277 0.00003 0.00191 0.00172 0.00363 -1.17914 D23 3.09295 -0.00018 0.00186 0.00168 0.00354 3.09649 D24 0.02473 -0.00012 0.00134 -0.01023 -0.00889 0.01583 D25 -3.10591 -0.00009 0.00091 -0.00995 -0.00905 -3.11496 D26 2.15476 -0.00006 0.00125 -0.00893 -0.00768 2.14708 D27 -0.97588 -0.00003 0.00082 -0.00866 -0.00784 -0.98372 D28 -2.12769 -0.00002 0.00113 -0.00917 -0.00804 -2.13573 D29 1.02486 0.00001 0.00069 -0.00889 -0.00820 1.01666 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.040112 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-2.162198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292479 1.521525 0.111576 2 6 0 2.520260 1.132192 0.025937 3 6 0 1.910853 2.283108 0.222173 4 6 0 1.127371 3.036950 -0.829534 5 6 0 -0.129430 3.738923 -0.276122 6 6 0 -1.267652 2.836791 0.148666 7 1 0 -2.160537 0.974852 0.428307 8 1 0 3.089589 0.654310 0.800160 9 1 0 1.980680 2.765858 1.181948 10 1 0 1.774512 3.806842 -1.243780 11 1 0 -0.508514 4.418965 -1.035397 12 1 0 -2.136503 3.364331 0.504989 13 1 0 -0.455803 0.938320 -0.213438 14 1 0 2.473990 0.618827 -0.917400 15 1 0 0.855662 2.375581 -1.644528 16 1 0 0.158369 4.361293 0.568629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.833522 0.000000 3 C 3.294477 1.317002 0.000000 4 C 3.006306 2.509995 1.512683 0.000000 5 C 2.533741 3.729227 2.555474 1.542264 0.000000 6 C 1.316022 4.155598 3.227207 2.594817 1.513221 7 H 1.073636 4.700693 4.281383 4.079798 3.501671 8 H 4.519815 1.073280 2.092002 3.490441 4.586426 9 H 3.661643 2.072769 1.076610 2.201746 2.743244 10 H 4.057844 3.053206 2.118814 1.087715 2.136813 11 H 3.213301 4.593775 3.463625 2.151386 1.087501 12 H 2.064724 5.186268 4.198824 3.541328 2.186045 13 H 1.070415 2.991962 2.756678 2.700048 2.820252 14 H 4.007487 1.074975 2.094179 2.769193 4.113883 15 H 2.903071 2.665962 2.146289 1.084182 2.168327 16 H 3.221512 4.037342 2.740453 2.155854 1.088015 6 7 8 9 10 6 C 0.000000 7 H 2.083809 0.000000 8 H 4.916627 5.273029 0.000000 9 H 3.409453 4.574424 2.415383 0.000000 10 H 3.483485 5.128416 3.980650 2.647699 0.000000 11 H 2.116972 4.090663 5.521615 3.720949 2.372830 12 H 1.077110 2.390831 5.894352 4.215168 4.306976 13 H 2.096284 1.821891 3.698357 3.350141 3.776814 14 H 4.478365 4.839062 1.824893 3.043084 3.280127 15 H 2.817219 3.918691 3.732252 3.067075 1.747396 16 H 2.129322 4.106702 4.731530 2.498478 2.490815 11 12 13 14 15 11 H 0.000000 12 H 2.476972 0.000000 13 H 3.576769 3.037502 0.000000 14 H 4.832215 5.551364 3.030071 0.000000 15 H 2.531290 3.814590 2.415301 2.496776 0.000000 16 H 1.738090 2.502883 3.564489 4.645045 3.054068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445432 1.382170 0.158538 2 6 0 2.318930 0.677349 -0.010863 3 6 0 1.400451 -0.173997 -0.418415 4 6 0 0.453188 -0.924902 0.491005 5 6 0 -0.962707 -1.091988 -0.097128 6 6 0 -1.800929 0.164334 -0.191339 7 1 0 -2.125238 2.207327 0.060183 8 1 0 2.986963 1.160664 -0.697935 9 1 0 1.310208 -0.398274 -1.467532 10 1 0 0.859065 -1.921333 0.650738 11 1 0 -1.507049 -1.811217 0.510376 12 1 0 -2.791430 0.002975 -0.582539 13 1 0 -0.470308 1.611912 0.535555 14 1 0 2.440231 0.927739 1.027483 15 1 0 0.398803 -0.442962 1.460658 16 1 0 -0.882254 -1.534623 -1.087774 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7819980 2.3700516 1.8567446 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 220.8160491183 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= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000620 0.000197 0.000772 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723294. 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) = -231.689120318 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 -0.000184413 0.000288828 0.000112835 2 6 -0.000612470 0.000423564 0.000421565 3 6 0.000205326 -0.000840250 -0.000271009 4 6 0.000181545 0.000157507 -0.000205711 5 6 -0.000216136 0.000087500 -0.000195055 6 6 0.000228877 -0.000110731 0.000360560 7 1 -0.000034876 0.000004699 -0.000070102 8 1 0.000039049 0.000076752 -0.000040884 9 1 0.000137470 0.000131916 -0.000005142 10 1 -0.000136301 0.000141260 -0.000076504 11 1 0.000128266 -0.000036062 -0.000028582 12 1 -0.000000685 0.000003290 0.000003061 13 1 0.000190597 -0.000274012 -0.000144676 14 1 0.000038518 -0.000027124 -0.000050601 15 1 0.000230425 0.000006497 0.000011918 16 1 -0.000195193 -0.000033633 0.000178326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840250 RMS 0.000225793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710212 RMS 0.000162560 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -2.91D-05 DEPred=-2.16D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 2.0474D+00 1.2994D-01 Trust test= 1.35D+00 RLast= 4.33D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00146 0.00343 0.00567 0.01345 0.01627 Eigenvalues --- 0.02653 0.02706 0.03261 0.03688 0.04418 Eigenvalues --- 0.04955 0.05188 0.05498 0.09389 0.09956 Eigenvalues --- 0.12796 0.14272 0.15167 0.15733 0.15998 Eigenvalues --- 0.16048 0.16167 0.16331 0.21362 0.22240 Eigenvalues --- 0.22762 0.26186 0.27511 0.29721 0.32235 Eigenvalues --- 0.36784 0.37106 0.37224 0.37230 0.37230 Eigenvalues --- 0.37235 0.37243 0.37280 0.37993 0.38295 Eigenvalues --- 0.56141 0.61423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.83623357D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57121 -0.40357 -0.12258 -0.04506 Iteration 1 RMS(Cart)= 0.02410512 RMS(Int)= 0.00026163 Iteration 2 RMS(Cart)= 0.00037402 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48692 -0.00002 0.00006 -0.00003 0.00003 2.48695 R2 2.02888 0.00001 0.00015 0.00009 0.00025 2.02913 R3 2.02279 0.00034 0.00021 0.00006 0.00027 2.02306 R4 2.48877 -0.00071 -0.00034 -0.00047 -0.00081 2.48796 R5 2.02820 -0.00004 0.00017 -0.00014 0.00003 2.02823 R6 2.03141 0.00006 0.00010 0.00026 0.00036 2.03177 R7 2.85856 0.00006 -0.00066 0.00018 -0.00048 2.85808 R8 2.03450 0.00006 -0.00003 0.00019 0.00016 2.03466 R9 2.91446 0.00011 -0.00074 0.00143 0.00069 2.91515 R10 2.05548 0.00005 0.00063 0.00027 0.00090 2.05638 R11 2.04881 -0.00007 0.00043 -0.00017 0.00026 2.04907 R12 2.85957 -0.00002 -0.00092 0.00015 -0.00078 2.85880 R13 2.05508 -0.00005 0.00080 0.00002 0.00081 2.05589 R14 2.05605 0.00007 0.00013 0.00001 0.00015 2.05620 R15 2.03544 0.00000 0.00013 0.00008 0.00021 2.03565 A1 2.11277 -0.00008 -0.00036 -0.00051 -0.00087 2.11190 A2 2.13926 0.00015 0.00107 0.00141 0.00247 2.14173 A3 2.03099 -0.00007 -0.00071 -0.00082 -0.00153 2.02946 A4 2.12595 -0.00005 0.00123 0.00024 0.00146 2.12741 A5 2.12725 0.00005 -0.00037 0.00035 -0.00003 2.12722 A6 2.02999 0.00000 -0.00084 -0.00058 -0.00143 2.02855 A7 2.17921 0.00033 0.00002 0.00184 0.00185 2.18107 A8 2.08825 -0.00013 0.00066 -0.00033 0.00033 2.08858 A9 2.01523 -0.00019 -0.00056 -0.00157 -0.00213 2.01309 A10 1.98168 -0.00056 -0.00158 -0.00120 -0.00278 1.97890 A11 1.88532 0.00032 -0.00057 0.00190 0.00133 1.88665 A12 1.92670 0.00004 0.00162 -0.00054 0.00108 1.92778 A13 1.87478 0.00009 0.00055 -0.00042 0.00012 1.87490 A14 1.92108 0.00024 0.00056 0.00071 0.00127 1.92235 A15 1.86983 -0.00011 -0.00059 -0.00037 -0.00096 1.86886 A16 2.02900 -0.00013 -0.00251 0.00199 -0.00053 2.02848 A17 1.89458 -0.00005 0.00174 -0.00076 0.00098 1.89556 A18 1.90012 0.00019 -0.00038 -0.00016 -0.00053 1.89959 A19 1.88241 0.00018 0.00008 0.00073 0.00082 1.88323 A20 1.89867 -0.00019 0.00212 -0.00239 -0.00027 1.89840 A21 1.85103 0.00000 -0.00097 0.00050 -0.00047 1.85056 A22 2.21693 0.00013 -0.00043 0.00154 0.00110 2.21802 A23 2.07556 -0.00006 -0.00024 -0.00122 -0.00147 2.07409 A24 1.99065 -0.00007 0.00067 -0.00036 0.00029 1.99095 D1 -3.12920 0.00010 0.00173 0.00532 0.00705 -3.12216 D2 0.00113 0.00003 0.00016 0.00022 0.00038 0.00150 D3 0.03273 -0.00002 0.00200 0.00042 0.00242 0.03516 D4 -3.12012 -0.00009 0.00043 -0.00468 -0.00425 -3.12437 D5 3.10729 -0.00005 0.00492 -0.00351 0.00140 3.10869 D6 0.00097 -0.00009 0.00121 -0.00145 -0.00025 0.00072 D7 -0.03589 0.00005 0.00029 0.00109 0.00139 -0.03450 D8 3.14098 0.00001 -0.00341 0.00315 -0.00026 3.14071 D9 2.49411 -0.00018 -0.00569 -0.03081 -0.03649 2.45762 D10 -1.71182 -0.00019 -0.00636 -0.03078 -0.03714 -1.74896 D11 0.32735 -0.00012 -0.00651 -0.03042 -0.03693 0.29042 D12 -0.68144 -0.00015 -0.00209 -0.03277 -0.03487 -0.71630 D13 1.39582 -0.00016 -0.00277 -0.03275 -0.03552 1.36030 D14 -2.84820 -0.00009 -0.00292 -0.03239 -0.03530 -2.88350 D15 -1.22412 0.00020 0.00250 0.00219 0.00469 -1.21943 D16 2.93425 0.00009 0.00277 0.00044 0.00320 2.93745 D17 0.92669 0.00001 0.00318 0.00033 0.00352 0.93021 D18 2.97578 0.00007 0.00380 0.00083 0.00463 2.98041 D19 0.85096 -0.00003 0.00406 -0.00092 0.00314 0.85411 D20 -1.15659 -0.00011 0.00447 -0.00102 0.00345 -1.15314 D21 0.94568 0.00003 0.00390 0.00114 0.00503 0.95072 D22 -1.17914 -0.00007 0.00417 -0.00062 0.00355 -1.17559 D23 3.09649 -0.00015 0.00458 -0.00072 0.00386 3.10035 D24 0.01583 -0.00008 -0.01335 -0.01688 -0.03024 -0.01440 D25 -3.11496 -0.00001 -0.01184 -0.01199 -0.02383 -3.13879 D26 2.14708 -0.00009 -0.01273 -0.01594 -0.02867 2.11841 D27 -0.98372 -0.00002 -0.01122 -0.01104 -0.02226 -1.00598 D28 -2.13573 -0.00009 -0.01274 -0.01619 -0.02893 -2.16466 D29 1.01666 -0.00003 -0.01123 -0.01129 -0.02252 0.99414 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.084192 0.001800 NO RMS Displacement 0.024100 0.001200 NO Predicted change in Energy=-2.531699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286068 1.515077 0.096431 2 6 0 2.501224 1.129108 0.039421 3 6 0 1.918105 2.295526 0.220544 4 6 0 1.130805 3.043711 -0.831987 5 6 0 -0.128952 3.738659 -0.275416 6 6 0 -1.257849 2.829394 0.157509 7 1 0 -2.150802 0.964959 0.416715 8 1 0 3.073854 0.655123 0.813627 9 1 0 2.012683 2.797117 1.168562 10 1 0 1.772928 3.817536 -1.247954 11 1 0 -0.516500 4.414722 -1.034588 12 1 0 -2.120615 3.350494 0.537635 13 1 0 -0.458557 0.934376 -0.255858 14 1 0 2.429437 0.596909 -0.892025 15 1 0 0.862263 2.380704 -1.646885 16 1 0 0.158411 4.365252 0.566457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.807335 0.000000 3 C 3.300187 1.316573 0.000000 4 C 3.006652 2.510598 1.512430 0.000000 5 C 2.534069 3.718428 2.553244 1.542631 0.000000 6 C 1.316039 4.127414 3.221129 2.594359 1.512810 7 H 1.073767 4.670187 4.285429 4.080369 3.501476 8 H 4.501423 1.073295 2.092469 3.491252 4.577355 9 H 3.697952 2.072652 1.076697 2.200162 2.749214 10 H 4.057850 3.068451 2.119924 1.088189 2.137568 11 H 3.206148 4.588618 3.463185 2.152750 1.087932 12 H 2.063949 5.152103 4.186259 3.541427 2.185965 13 H 1.070558 2.980841 2.779966 2.703200 2.823655 14 H 3.952854 1.075165 2.093936 2.770721 4.098312 15 H 2.898928 2.663891 2.146940 1.084321 2.169672 16 H 3.229697 4.029786 2.738603 2.155845 1.088093 6 7 8 9 10 6 C 0.000000 7 H 2.083428 0.000000 8 H 4.890971 5.248864 0.000000 9 H 3.423397 4.610497 2.416651 0.000000 10 H 3.483871 5.128740 3.992917 2.634063 0.000000 11 H 2.117536 4.083882 5.517348 3.723880 2.375633 12 H 1.077222 2.388788 5.858644 4.217635 4.308843 13 H 2.097816 1.821258 3.701312 3.406729 3.778411 14 H 4.436394 4.777746 1.824256 3.043126 3.306075 15 H 2.819935 3.916802 3.731338 3.069789 1.747267 16 H 2.128823 4.113013 4.725036 2.501980 2.489728 11 12 13 14 15 11 H 0.000000 12 H 2.485489 0.000000 13 H 3.566874 3.038041 0.000000 14 H 4.824372 5.507189 2.976425 0.000000 15 H 2.532415 3.822326 2.402371 2.491541 0.000000 16 H 1.738188 2.494899 3.581587 4.635207 3.054951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440209 1.382136 0.161691 2 6 0 2.299729 0.691954 -0.018064 3 6 0 1.404580 -0.188380 -0.414402 4 6 0 0.453416 -0.928765 0.499141 5 6 0 -0.961316 -1.093151 -0.093498 6 6 0 -1.789967 0.167595 -0.205075 7 1 0 -2.116626 2.208980 0.053219 8 1 0 2.971331 1.167341 -0.707209 9 1 0 1.336385 -0.446419 -1.457494 10 1 0 0.854135 -1.926387 0.667457 11 1 0 -1.513612 -1.803272 0.518296 12 1 0 -2.771764 0.012776 -0.620421 13 1 0 -0.475601 1.608876 0.566925 14 1 0 2.398244 0.976315 1.014124 15 1 0 0.398927 -0.440243 1.465645 16 1 0 -0.878820 -1.546300 -1.079296 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7299795 2.3900403 1.8661329 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 220.9172076457 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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002516 0.000880 -0.000508 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723350. 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) = -231.689150218 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000411693 0.000129356 -0.000091115 2 6 -0.000277396 -0.000056153 0.000022122 3 6 0.000021304 -0.000362490 -0.000197687 4 6 0.000272618 0.000296088 -0.000420919 5 6 0.000068702 0.000304046 -0.000074274 6 6 -0.000193635 -0.000233775 -0.000008161 7 1 0.000083221 0.000035319 0.000078503 8 1 -0.000030975 0.000198747 0.000062070 9 1 0.000152175 0.000044599 0.000007705 10 1 -0.000256644 -0.000112889 0.000123771 11 1 0.000167339 -0.000259698 0.000110077 12 1 0.000130317 0.000041607 0.000058727 13 1 0.000203901 -0.000004011 0.000034216 14 1 0.000047732 0.000098696 0.000003558 15 1 0.000188387 -0.000004304 0.000187351 16 1 -0.000165354 -0.000115136 0.000104054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420919 RMS 0.000174669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376966 RMS 0.000127035 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -2.99D-05 DEPred=-2.53D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.0474D+00 3.3143D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00154 0.00222 0.00567 0.01401 0.01621 Eigenvalues --- 0.02683 0.02733 0.03380 0.03698 0.04596 Eigenvalues --- 0.05011 0.05199 0.05507 0.09361 0.09951 Eigenvalues --- 0.12799 0.14286 0.15595 0.15867 0.16006 Eigenvalues --- 0.16075 0.16315 0.16567 0.20938 0.22217 Eigenvalues --- 0.22848 0.26404 0.27641 0.29673 0.32495 Eigenvalues --- 0.36790 0.37191 0.37228 0.37230 0.37231 Eigenvalues --- 0.37237 0.37256 0.37283 0.37877 0.40601 Eigenvalues --- 0.56200 0.60767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.53739271D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43385 -0.48865 -0.05229 0.05650 0.05060 Iteration 1 RMS(Cart)= 0.01659691 RMS(Int)= 0.00015286 Iteration 2 RMS(Cart)= 0.00021725 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48695 -0.00016 0.00008 -0.00053 -0.00046 2.48650 R2 2.02913 -0.00006 0.00008 -0.00014 -0.00006 2.02907 R3 2.02306 0.00015 0.00010 0.00017 0.00026 2.02333 R4 2.48796 -0.00034 -0.00033 -0.00006 -0.00039 2.48757 R5 2.02823 -0.00006 -0.00005 -0.00006 -0.00010 2.02813 R6 2.03177 -0.00006 0.00016 -0.00020 -0.00005 2.03172 R7 2.85808 -0.00008 0.00011 -0.00110 -0.00099 2.85709 R8 2.03466 0.00004 0.00012 0.00008 0.00019 2.03486 R9 2.91515 0.00013 0.00107 -0.00024 0.00083 2.91598 R10 2.05638 -0.00028 0.00022 -0.00065 -0.00043 2.05595 R11 2.04907 -0.00018 0.00001 -0.00038 -0.00038 2.04869 R12 2.85880 0.00018 -0.00008 0.00023 0.00015 2.85895 R13 2.05589 -0.00030 0.00008 -0.00055 -0.00047 2.05542 R14 2.05620 -0.00003 0.00004 -0.00013 -0.00009 2.05611 R15 2.03565 -0.00006 0.00006 -0.00013 -0.00007 2.03559 A1 2.11190 0.00005 -0.00037 0.00051 0.00014 2.11204 A2 2.14173 -0.00013 0.00093 -0.00109 -0.00016 2.14157 A3 2.02946 0.00007 -0.00053 0.00047 -0.00007 2.02939 A4 2.12741 -0.00024 0.00039 -0.00116 -0.00078 2.12664 A5 2.12722 0.00007 0.00008 0.00036 0.00044 2.12766 A6 2.02855 0.00016 -0.00047 0.00080 0.00034 2.02889 A7 2.18107 0.00017 0.00124 0.00013 0.00137 2.18243 A8 2.08858 -0.00014 -0.00017 -0.00011 -0.00027 2.08830 A9 2.01309 -0.00003 -0.00104 0.00001 -0.00103 2.01206 A10 1.97890 -0.00009 -0.00059 -0.00066 -0.00125 1.97765 A11 1.88665 0.00011 0.00060 0.00017 0.00077 1.88742 A12 1.92778 -0.00011 0.00006 -0.00062 -0.00055 1.92722 A13 1.87490 -0.00005 -0.00042 0.00021 -0.00021 1.87470 A14 1.92235 0.00014 0.00054 0.00039 0.00093 1.92328 A15 1.86886 0.00000 -0.00018 0.00059 0.00041 1.86927 A16 2.02848 0.00038 0.00046 0.00062 0.00108 2.02956 A17 1.89556 -0.00021 0.00007 -0.00073 -0.00067 1.89489 A18 1.89959 0.00005 0.00000 0.00016 0.00015 1.89975 A19 1.88323 -0.00005 0.00047 -0.00070 -0.00023 1.88299 A20 1.89840 -0.00028 -0.00119 0.00023 -0.00096 1.89744 A21 1.85056 0.00010 0.00018 0.00042 0.00060 1.85117 A22 2.21802 0.00015 0.00068 0.00010 0.00078 2.21880 A23 2.07409 0.00001 -0.00067 0.00057 -0.00010 2.07399 A24 1.99095 -0.00016 -0.00004 -0.00059 -0.00063 1.99032 D1 -3.12216 -0.00012 0.00274 -0.00847 -0.00574 -3.12789 D2 0.00150 -0.00006 0.00095 -0.00220 -0.00125 0.00026 D3 0.03516 0.00006 0.00048 0.00010 0.00058 0.03573 D4 -3.12437 0.00012 -0.00131 0.00638 0.00507 -3.11930 D5 3.10869 -0.00005 0.00155 0.00077 0.00232 3.11101 D6 0.00072 -0.00003 0.00036 -0.00032 0.00004 0.00076 D7 -0.03450 0.00006 0.00074 0.00214 0.00288 -0.03162 D8 3.14071 0.00008 -0.00045 0.00105 0.00060 3.14131 D9 2.45762 -0.00003 -0.01766 -0.01313 -0.03080 2.42682 D10 -1.74896 -0.00007 -0.01814 -0.01316 -0.03130 -1.78027 D11 0.29042 -0.00006 -0.01798 -0.01268 -0.03066 0.25975 D12 -0.71630 -0.00004 -0.01650 -0.01209 -0.02859 -0.74489 D13 1.36030 -0.00009 -0.01698 -0.01211 -0.02909 1.33121 D14 -2.88350 -0.00008 -0.01682 -0.01164 -0.02846 -2.91196 D15 -1.21943 0.00006 -0.00178 -0.00350 -0.00528 -1.22471 D16 2.93745 0.00003 -0.00278 -0.00243 -0.00521 2.93224 D17 0.93021 0.00000 -0.00303 -0.00262 -0.00565 0.92456 D18 2.98041 0.00001 -0.00189 -0.00346 -0.00535 2.97506 D19 0.85411 -0.00001 -0.00289 -0.00239 -0.00528 0.84883 D20 -1.15314 -0.00004 -0.00314 -0.00258 -0.00571 -1.15885 D21 0.95072 -0.00004 -0.00172 -0.00450 -0.00622 0.94450 D22 -1.17559 -0.00006 -0.00272 -0.00343 -0.00615 -1.18173 D23 3.10035 -0.00009 -0.00297 -0.00362 -0.00658 3.09377 D24 -0.01440 0.00007 -0.00613 0.00056 -0.00557 -0.01998 D25 -3.13879 0.00002 -0.00441 -0.00547 -0.00989 3.13451 D26 2.11841 0.00001 -0.00535 -0.00053 -0.00588 2.11252 D27 -1.00598 -0.00005 -0.00364 -0.00656 -0.01019 -1.01617 D28 -2.16466 -0.00004 -0.00550 -0.00029 -0.00579 -2.17045 D29 0.99414 -0.00010 -0.00378 -0.00632 -0.01010 0.98404 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.066617 0.001800 NO RMS Displacement 0.016629 0.001200 NO Predicted change in Energy=-7.935378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283665 1.510359 0.085559 2 6 0 2.487553 1.126785 0.047418 3 6 0 1.926319 2.305337 0.217265 4 6 0 1.133559 3.048939 -0.833663 5 6 0 -0.128415 3.737495 -0.272970 6 6 0 -1.255057 2.823905 0.156993 7 1 0 -2.145033 0.957348 0.409806 8 1 0 3.063469 0.656941 0.821635 9 1 0 2.043108 2.820747 1.155460 10 1 0 1.770137 3.826122 -1.251296 11 1 0 -0.518040 4.415355 -1.029109 12 1 0 -2.114603 3.341664 0.548704 13 1 0 -0.457279 0.932463 -0.274326 14 1 0 2.394185 0.580402 -0.873817 15 1 0 0.866866 2.383905 -1.647250 16 1 0 0.157261 4.360901 0.571778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.790866 0.000000 3 C 3.309582 1.316364 0.000000 4 C 3.009181 2.510833 1.511907 0.000000 5 C 2.534419 3.709683 2.552125 1.543070 0.000000 6 C 1.315798 4.110882 3.223926 2.595674 1.512890 7 H 1.073737 4.649827 4.293024 4.082907 3.501735 8 H 4.490847 1.073240 2.091789 3.490877 4.569037 9 H 3.732187 2.072388 1.076800 2.199083 2.756148 10 H 4.059020 3.080221 2.119870 1.087962 2.137633 11 H 3.204321 4.583361 3.461289 2.152457 1.087681 12 H 2.063648 5.131941 4.184840 3.542201 2.185583 13 H 1.070698 2.968723 2.794277 2.706121 2.824244 14 H 3.913029 1.075140 2.093981 2.772087 4.085555 15 H 2.896635 2.660616 2.145933 1.084121 2.170584 16 H 3.230830 4.020537 2.735067 2.156308 1.088046 6 7 8 9 10 6 C 0.000000 7 H 2.083268 0.000000 8 H 4.877207 5.233387 0.000000 9 H 3.445989 4.644220 2.415498 0.000000 10 H 3.484181 5.130076 4.001682 2.622549 0.000000 11 H 2.117250 4.083551 5.511637 3.724863 2.373251 12 H 1.077187 2.388552 5.839064 4.233920 4.308817 13 H 2.097626 1.821310 3.697663 3.444102 3.780094 14 H 4.406000 4.732259 1.824379 3.043084 3.326653 15 H 2.819832 3.916386 3.728655 3.070759 1.747188 16 H 2.128155 4.112294 4.714636 2.503833 2.492178 11 12 13 14 15 11 H 0.000000 12 H 2.488236 0.000000 13 H 3.564256 3.037820 0.000000 14 H 4.817887 5.475153 2.934993 0.000000 15 H 2.535124 3.824745 2.396865 2.486669 0.000000 16 H 1.738343 2.490129 3.584373 4.624472 3.055509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440046 1.381368 0.161623 2 6 0 2.285457 0.704931 -0.022013 3 6 0 1.410958 -0.199279 -0.409917 4 6 0 0.454914 -0.930898 0.504729 5 6 0 -0.958222 -1.093740 -0.093264 6 6 0 -1.785796 0.167361 -0.209817 7 1 0 -2.113918 2.208951 0.043657 8 1 0 2.959907 1.173492 -0.712964 9 1 0 1.363672 -0.484037 -1.447306 10 1 0 0.851032 -1.928824 0.680500 11 1 0 -1.513227 -1.802294 0.517448 12 1 0 -2.762258 0.013390 -0.637772 13 1 0 -0.478793 1.608064 0.575138 14 1 0 2.363739 1.016281 1.004076 15 1 0 0.399090 -0.435890 1.467625 16 1 0 -0.872839 -1.547587 -1.078442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6979757 2.4012931 1.8703362 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 220.9594673504 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001982 0.000782 -0.000955 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689158453 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000094588 -0.000165215 0.000227955 2 6 -0.000052546 -0.000095709 0.000000324 3 6 -0.000116667 -0.000193745 -0.000004664 4 6 0.000127972 0.000145025 -0.000224999 5 6 0.000048315 0.000170537 -0.000230230 6 6 -0.000008098 -0.000011014 0.000308914 7 1 -0.000013704 0.000031329 -0.000137322 8 1 0.000016422 0.000108725 0.000040402 9 1 0.000130527 -0.000006034 -0.000004466 10 1 -0.000136522 -0.000055591 0.000065875 11 1 0.000085223 -0.000070322 0.000037759 12 1 0.000022490 0.000063241 -0.000102279 13 1 0.000016299 0.000047222 -0.000080113 14 1 0.000038115 0.000098864 0.000002309 15 1 0.000053783 0.000010654 0.000052542 16 1 -0.000117020 -0.000077968 0.000047994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308914 RMS 0.000109246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301243 RMS 0.000081970 Search for a local minimum. Step number 13 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 8 9 10 11 12 13 DE= -8.23D-06 DEPred=-7.94D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 2.0474D+00 2.3487D-01 Trust test= 1.04D+00 RLast= 7.83D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00150 0.00187 0.00571 0.01459 0.01678 Eigenvalues --- 0.02709 0.02855 0.03682 0.03762 0.04708 Eigenvalues --- 0.05037 0.05185 0.05508 0.09375 0.09951 Eigenvalues --- 0.12763 0.14057 0.15637 0.15941 0.16037 Eigenvalues --- 0.16076 0.16290 0.16434 0.20622 0.22325 Eigenvalues --- 0.22760 0.26272 0.27510 0.29989 0.31869 Eigenvalues --- 0.36746 0.37206 0.37227 0.37230 0.37232 Eigenvalues --- 0.37239 0.37285 0.37304 0.37855 0.38825 Eigenvalues --- 0.56400 0.60241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.13129720D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84367 0.39052 -0.49070 0.18902 0.06749 Iteration 1 RMS(Cart)= 0.00241055 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48650 0.00009 0.00006 0.00001 0.00007 2.48657 R2 2.02907 -0.00005 -0.00001 -0.00011 -0.00012 2.02895 R3 2.02333 0.00001 -0.00005 0.00022 0.00017 2.02349 R4 2.48757 -0.00010 0.00000 -0.00021 -0.00021 2.48736 R5 2.02813 -0.00001 -0.00005 0.00003 -0.00002 2.02811 R6 2.03172 -0.00006 0.00004 -0.00019 -0.00016 2.03156 R7 2.85709 0.00008 0.00035 -0.00029 0.00006 2.85715 R8 2.03486 0.00001 0.00000 0.00004 0.00003 2.03489 R9 2.91598 0.00007 0.00014 0.00007 0.00021 2.91619 R10 2.05595 -0.00014 -0.00002 -0.00040 -0.00042 2.05553 R11 2.04869 -0.00006 -0.00007 -0.00009 -0.00016 2.04854 R12 2.85895 0.00014 0.00018 0.00009 0.00027 2.85922 R13 2.05542 -0.00010 -0.00005 -0.00024 -0.00029 2.05512 R14 2.05611 -0.00004 -0.00002 -0.00007 -0.00009 2.05602 R15 2.03559 -0.00002 0.00000 -0.00006 -0.00006 2.03553 A1 2.11204 0.00004 -0.00007 0.00034 0.00027 2.11231 A2 2.14157 -0.00008 0.00011 -0.00068 -0.00056 2.14100 A3 2.02939 0.00004 -0.00002 0.00036 0.00035 2.02973 A4 2.12664 -0.00011 -0.00013 -0.00059 -0.00072 2.12592 A5 2.12766 0.00000 0.00008 -0.00004 0.00004 2.12770 A6 2.02889 0.00011 0.00004 0.00063 0.00067 2.02956 A7 2.18243 0.00010 0.00005 0.00037 0.00043 2.18286 A8 2.08830 -0.00012 -0.00016 -0.00048 -0.00064 2.08767 A9 2.01206 0.00003 0.00005 0.00009 0.00015 2.01221 A10 1.97765 0.00008 0.00022 -0.00004 0.00018 1.97783 A11 1.88742 0.00002 0.00051 -0.00043 0.00009 1.88751 A12 1.92722 -0.00006 -0.00041 0.00019 -0.00022 1.92700 A13 1.87470 -0.00009 -0.00018 -0.00060 -0.00077 1.87393 A14 1.92328 0.00003 -0.00002 0.00052 0.00049 1.92377 A15 1.86927 0.00002 -0.00012 0.00032 0.00020 1.86948 A16 2.02956 0.00030 0.00089 -0.00008 0.00081 2.03037 A17 1.89489 -0.00015 -0.00054 0.00008 -0.00046 1.89443 A18 1.89975 0.00002 0.00006 0.00039 0.00045 1.90020 A19 1.88299 -0.00004 0.00016 -0.00002 0.00014 1.88313 A20 1.89744 -0.00021 -0.00079 -0.00042 -0.00121 1.89624 A21 1.85117 0.00005 0.00017 0.00006 0.00023 1.85140 A22 2.21880 0.00012 0.00034 -0.00007 0.00027 2.21907 A23 2.07399 0.00002 -0.00019 0.00060 0.00042 2.07441 A24 1.99032 -0.00014 -0.00018 -0.00055 -0.00073 1.98959 D1 -3.12789 0.00016 0.00184 0.00256 0.00441 -3.12349 D2 0.00026 0.00007 0.00016 0.00056 0.00072 0.00098 D3 0.03573 -0.00002 -0.00018 0.00099 0.00082 0.03655 D4 -3.11930 -0.00010 -0.00186 -0.00101 -0.00287 -3.12217 D5 3.11101 -0.00008 -0.00245 0.00123 -0.00122 3.10979 D6 0.00076 -0.00001 -0.00076 0.00211 0.00136 0.00212 D7 -0.03162 0.00003 -0.00028 0.00061 0.00032 -0.03130 D8 3.14131 0.00010 0.00141 0.00149 0.00290 -3.13897 D9 2.42682 0.00008 -0.00049 -0.00177 -0.00226 2.42456 D10 -1.78027 0.00002 -0.00023 -0.00283 -0.00306 -1.78332 D11 0.25975 0.00002 -0.00030 -0.00258 -0.00288 0.25687 D12 -0.74489 0.00001 -0.00213 -0.00263 -0.00476 -0.74965 D13 1.33121 -0.00005 -0.00186 -0.00369 -0.00555 1.32565 D14 -2.91196 -0.00005 -0.00194 -0.00344 -0.00538 -2.91734 D15 -1.22471 0.00002 0.00309 -0.00425 -0.00116 -1.22587 D16 2.93224 -0.00003 0.00268 -0.00422 -0.00155 2.93069 D17 0.92456 -0.00002 0.00273 -0.00455 -0.00181 0.92275 D18 2.97506 0.00002 0.00243 -0.00329 -0.00086 2.97420 D19 0.84883 -0.00003 0.00202 -0.00327 -0.00125 0.84758 D20 -1.15885 -0.00003 0.00208 -0.00359 -0.00151 -1.16037 D21 0.94450 0.00003 0.00269 -0.00362 -0.00093 0.94357 D22 -1.18173 -0.00002 0.00228 -0.00360 -0.00132 -1.18305 D23 3.09377 -0.00001 0.00234 -0.00392 -0.00158 3.09219 D24 -0.01998 -0.00001 -0.00161 0.00192 0.00031 -0.01967 D25 3.13451 0.00008 0.00000 0.00383 0.00383 3.13834 D26 2.11252 -0.00002 -0.00158 0.00195 0.00037 2.11290 D27 -1.01617 0.00006 0.00004 0.00386 0.00390 -1.01228 D28 -2.17045 -0.00008 -0.00170 0.00180 0.00010 -2.17034 D29 0.98404 0.00000 -0.00008 0.00371 0.00363 0.98767 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011350 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-1.919414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285125 1.509969 0.086107 2 6 0 2.487768 1.126564 0.047717 3 6 0 1.927846 2.305742 0.216686 4 6 0 1.133692 3.048824 -0.833605 5 6 0 -0.128376 3.736763 -0.272061 6 6 0 -1.255550 2.823520 0.157754 7 1 0 -2.148243 0.957557 0.406489 8 1 0 3.065478 0.658578 0.821708 9 1 0 2.049115 2.823100 1.153261 10 1 0 1.768956 3.826779 -1.251223 11 1 0 -0.517614 4.415235 -1.027626 12 1 0 -2.115786 3.342428 0.546326 13 1 0 -0.458535 0.931941 -0.273362 14 1 0 2.392581 0.578935 -0.872494 15 1 0 0.867372 2.383613 -1.647059 16 1 0 0.156789 4.359121 0.573571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.792519 0.000000 3 C 3.312626 1.316254 0.000000 4 C 3.010751 2.511042 1.511939 0.000000 5 C 2.534751 3.709394 2.552399 1.543181 0.000000 6 C 1.315836 4.111472 3.225768 2.596543 1.513035 7 H 1.073674 4.652943 4.297456 4.084401 3.502039 8 H 4.493743 1.073230 2.091270 3.490721 4.568616 9 H 3.739022 2.071925 1.076818 2.199224 2.758222 10 H 4.059985 3.081412 2.119801 1.087741 2.136991 11 H 3.204692 4.583017 3.461004 2.152101 1.087525 12 H 2.063906 5.133359 4.187403 3.542531 2.185190 13 H 1.070787 2.970130 2.796836 2.707444 2.824187 14 H 3.912961 1.075057 2.093837 2.772483 4.085048 15 H 2.898337 2.660474 2.145743 1.084038 2.170978 16 H 3.230234 4.019877 2.735027 2.156702 1.087999 6 7 8 9 10 6 C 0.000000 7 H 2.083408 0.000000 8 H 4.878431 5.238767 0.000000 9 H 3.451354 4.653572 2.414140 0.000000 10 H 3.484162 5.130780 4.001938 2.620573 0.000000 11 H 2.117365 4.083036 5.510994 3.725488 2.371641 12 H 1.077154 2.389188 5.841608 4.240810 4.307784 13 H 2.097419 1.821529 3.700348 3.449644 3.781272 14 H 4.405500 4.732678 1.824680 3.042684 3.328788 15 H 2.820933 3.917222 3.728569 3.071067 1.747075 16 H 2.127364 4.112388 4.713392 2.505255 2.492458 11 12 13 14 15 11 H 0.000000 12 H 2.486443 0.000000 13 H 3.564512 3.037897 0.000000 14 H 4.817728 5.474972 2.934695 0.000000 15 H 2.535621 3.824852 2.398421 2.486579 0.000000 16 H 1.738332 2.489780 3.583502 4.623816 3.055938 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442531 1.380975 0.160501 2 6 0 2.285110 0.706808 -0.022222 3 6 0 1.412492 -0.199492 -0.409110 4 6 0 0.455736 -0.930348 0.505455 5 6 0 -0.957120 -1.093885 -0.093295 6 6 0 -1.786318 0.166255 -0.210568 7 1 0 -2.118857 2.206921 0.045731 8 1 0 2.960460 1.173251 -0.713710 9 1 0 1.369336 -0.488306 -1.445576 10 1 0 0.851170 -1.928208 0.681768 11 1 0 -1.511431 -1.803078 0.517029 12 1 0 -2.763543 0.009598 -0.635714 13 1 0 -0.481287 1.608864 0.573612 14 1 0 2.361604 1.020714 1.003136 15 1 0 0.399794 -0.434735 1.467940 16 1 0 -0.871453 -1.546903 -1.078778 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6977104 2.3995822 1.8691766 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 220.9309868858 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000116 -0.000381 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160054 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 -0.000026648 -0.000044231 -0.000025998 2 6 0.000034191 -0.000099028 -0.000006971 3 6 -0.000009459 0.000075170 -0.000021094 4 6 0.000030843 0.000051769 0.000009661 5 6 0.000054769 -0.000008636 0.000023940 6 6 -0.000077869 -0.000021966 -0.000084544 7 1 0.000022776 0.000003650 0.000026108 8 1 0.000015438 0.000021945 -0.000001061 9 1 -0.000023337 -0.000013988 0.000018840 10 1 0.000010164 -0.000000686 -0.000004268 11 1 -0.000018133 -0.000022909 0.000003730 12 1 0.000014058 0.000014136 0.000025171 13 1 -0.000013274 0.000031254 0.000021770 14 1 -0.000012181 0.000001533 0.000005349 15 1 -0.000023366 0.000003695 0.000011467 16 1 0.000022026 0.000008292 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099028 RMS 0.000032186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083958 RMS 0.000022627 Search for a local minimum. Step number 14 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 8 9 10 11 12 13 14 DE= -1.60D-06 DEPred=-1.92D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.0474D+00 4.3768D-02 Trust test= 8.34D-01 RLast= 1.46D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00153 0.00209 0.00574 0.01549 0.01733 Eigenvalues --- 0.02721 0.03001 0.03695 0.04452 0.04868 Eigenvalues --- 0.05012 0.05165 0.05522 0.09365 0.09964 Eigenvalues --- 0.12720 0.13986 0.15130 0.15713 0.15965 Eigenvalues --- 0.16048 0.16136 0.16407 0.20644 0.22361 Eigenvalues --- 0.22594 0.25575 0.27525 0.29741 0.30562 Eigenvalues --- 0.36872 0.37104 0.37206 0.37228 0.37230 Eigenvalues --- 0.37237 0.37246 0.37319 0.37611 0.37953 Eigenvalues --- 0.56495 0.61148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.08745091D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84734 0.17038 -0.05138 -0.01949 0.05316 Iteration 1 RMS(Cart)= 0.00131267 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48657 0.00001 -0.00004 0.00007 0.00003 2.48660 R2 2.02895 -0.00001 0.00000 -0.00004 -0.00004 2.02891 R3 2.02349 -0.00003 -0.00005 -0.00002 -0.00008 2.02342 R4 2.48736 0.00008 0.00009 0.00003 0.00012 2.48748 R5 2.02811 0.00000 -0.00001 0.00001 0.00000 2.02811 R6 2.03156 0.00000 0.00000 -0.00002 -0.00002 2.03154 R7 2.85715 0.00001 0.00000 0.00008 0.00008 2.85723 R8 2.03489 0.00001 -0.00001 0.00002 0.00001 2.03490 R9 2.91619 0.00000 -0.00005 0.00000 -0.00005 2.91614 R10 2.05553 0.00001 -0.00001 0.00000 0.00000 2.05553 R11 2.04854 -0.00001 -0.00002 0.00002 0.00000 2.04853 R12 2.85922 0.00006 0.00005 0.00013 0.00018 2.85940 R13 2.05512 -0.00001 -0.00004 0.00001 -0.00003 2.05509 R14 2.05602 0.00001 0.00000 0.00003 0.00003 2.05605 R15 2.03553 0.00000 -0.00001 0.00002 0.00001 2.03554 A1 2.11231 0.00001 0.00003 0.00007 0.00010 2.11241 A2 2.14100 -0.00002 -0.00009 -0.00009 -0.00018 2.14082 A3 2.02973 0.00001 0.00005 0.00003 0.00008 2.02981 A4 2.12592 -0.00001 -0.00003 -0.00008 -0.00012 2.12580 A5 2.12770 0.00000 0.00003 -0.00003 0.00000 2.12770 A6 2.02956 0.00001 0.00000 0.00011 0.00011 2.02968 A7 2.18286 0.00002 -0.00015 0.00019 0.00004 2.18290 A8 2.08767 -0.00001 0.00006 -0.00017 -0.00010 2.08756 A9 2.01221 -0.00001 0.00008 -0.00001 0.00007 2.01228 A10 1.97783 0.00003 0.00011 0.00005 0.00016 1.97799 A11 1.88751 -0.00001 0.00000 0.00001 0.00000 1.88752 A12 1.92700 0.00000 -0.00011 0.00008 -0.00004 1.92697 A13 1.87393 0.00000 0.00014 -0.00009 0.00005 1.87398 A14 1.92377 -0.00003 -0.00018 -0.00008 -0.00026 1.92352 A15 1.86948 0.00001 0.00005 0.00003 0.00008 1.86956 A16 2.03037 0.00008 0.00005 0.00025 0.00030 2.03066 A17 1.89443 -0.00001 -0.00008 0.00002 -0.00006 1.89437 A18 1.90020 -0.00004 -0.00006 -0.00003 -0.00009 1.90011 A19 1.88313 -0.00005 -0.00008 -0.00018 -0.00026 1.88288 A20 1.89624 0.00000 0.00013 -0.00009 0.00003 1.89627 A21 1.85140 0.00002 0.00004 0.00002 0.00006 1.85145 A22 2.21907 0.00003 -0.00006 0.00014 0.00008 2.21915 A23 2.07441 0.00000 0.00001 0.00011 0.00012 2.07453 A24 1.98959 -0.00003 0.00006 -0.00024 -0.00018 1.98941 D1 -3.12349 -0.00004 -0.00116 0.00011 -0.00105 -3.12454 D2 0.00098 -0.00001 -0.00030 0.00040 0.00009 0.00108 D3 0.03655 0.00000 -0.00037 -0.00020 -0.00056 0.03598 D4 -3.12217 0.00003 0.00049 0.00009 0.00058 -3.12159 D5 3.10979 -0.00002 -0.00050 0.00001 -0.00048 3.10931 D6 0.00212 -0.00002 -0.00039 -0.00045 -0.00084 0.00128 D7 -0.03130 -0.00001 -0.00010 -0.00013 -0.00023 -0.03152 D8 -3.13897 -0.00001 0.00001 -0.00059 -0.00058 -3.13955 D9 2.42456 0.00000 0.00185 0.00005 0.00191 2.42646 D10 -1.78332 0.00000 0.00209 -0.00002 0.00207 -1.78125 D11 0.25687 0.00001 0.00209 0.00006 0.00216 0.25903 D12 -0.74965 0.00000 0.00174 0.00050 0.00224 -0.74741 D13 1.32565 0.00001 0.00198 0.00042 0.00241 1.32806 D14 -2.91734 0.00001 0.00199 0.00051 0.00249 -2.91485 D15 -1.22587 -0.00001 -0.00015 0.00051 0.00036 -1.22551 D16 2.93069 0.00000 -0.00002 0.00055 0.00054 2.93123 D17 0.92275 0.00001 0.00001 0.00054 0.00055 0.92330 D18 2.97420 -0.00002 -0.00031 0.00053 0.00022 2.97442 D19 0.84758 0.00000 -0.00017 0.00058 0.00040 0.84798 D20 -1.16037 0.00001 -0.00015 0.00056 0.00041 -1.15995 D21 0.94357 -0.00001 -0.00035 0.00058 0.00023 0.94380 D22 -1.18305 0.00000 -0.00022 0.00063 0.00041 -1.18264 D23 3.09219 0.00001 -0.00019 0.00061 0.00042 3.09261 D24 -0.01967 0.00001 0.00134 -0.00089 0.00046 -0.01921 D25 3.13834 -0.00001 0.00052 -0.00116 -0.00064 3.13770 D26 2.11290 0.00002 0.00121 -0.00083 0.00039 2.11328 D27 -1.01228 -0.00001 0.00039 -0.00110 -0.00071 -1.01299 D28 -2.17034 0.00001 0.00128 -0.00095 0.00034 -2.17001 D29 0.98767 -0.00002 0.00046 -0.00123 -0.00076 0.98690 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005439 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-1.528739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285969 1.510251 0.086560 2 6 0 2.489034 1.126714 0.047150 3 6 0 1.927496 2.305088 0.216863 4 6 0 1.133747 3.048582 -0.833500 5 6 0 -0.128399 3.736666 -0.272379 6 6 0 -1.256059 2.823853 0.157410 7 1 0 -2.148978 0.958148 0.407700 8 1 0 3.066674 0.658756 0.821209 9 1 0 2.046790 2.821219 1.154375 10 1 0 1.769311 3.826425 -1.250864 11 1 0 -0.517449 4.414905 -1.028228 12 1 0 -2.115882 3.343294 0.546197 13 1 0 -0.459470 0.931984 -0.272613 14 1 0 2.395459 0.580006 -0.873762 15 1 0 0.867350 2.383529 -1.647056 16 1 0 0.156714 4.359248 0.573124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794641 0.000000 3 C 3.312869 1.316318 0.000000 4 C 3.011311 2.511160 1.511980 0.000000 5 C 2.534902 3.710109 2.552544 1.543155 0.000000 6 C 1.315851 4.113169 3.226092 2.596839 1.513130 7 H 1.073654 4.655058 4.297477 4.084945 3.502201 8 H 4.495581 1.073228 2.091260 3.490779 4.569241 9 H 3.737131 2.071926 1.076825 2.199315 2.757738 10 H 4.060554 3.080792 2.119838 1.087738 2.137006 11 H 3.204745 4.583403 3.461118 2.152023 1.087509 12 H 2.063993 5.134932 4.187510 3.542669 2.185154 13 H 1.070747 2.972179 2.796893 2.707937 2.824155 14 H 3.916694 1.075046 2.093887 2.772618 4.086078 15 H 2.899107 2.660785 2.145753 1.084038 2.170768 16 H 3.230304 4.020652 2.735354 2.156624 1.088013 6 7 8 9 10 6 C 0.000000 7 H 2.083460 0.000000 8 H 4.879989 5.240577 0.000000 9 H 3.450037 4.651132 2.414003 0.000000 10 H 3.484429 5.131358 4.001345 2.621566 0.000000 11 H 2.117246 4.083252 5.511353 3.725441 2.371739 12 H 1.077159 2.389394 5.843052 4.239136 4.307850 13 H 2.097293 1.821523 3.701998 3.447730 3.781829 14 H 4.408146 4.736776 1.824734 3.042688 3.327688 15 H 2.821143 3.918158 3.728833 3.070939 1.747127 16 H 2.127483 4.112307 4.714133 2.505149 2.492247 11 12 13 14 15 11 H 0.000000 12 H 2.486393 0.000000 13 H 3.564415 3.037856 0.000000 14 H 4.818231 5.477613 2.938689 0.000000 15 H 2.535174 3.825073 2.399276 2.487126 0.000000 16 H 1.738367 2.489494 3.583447 4.624730 3.055760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443447 1.380896 0.160646 2 6 0 2.286284 0.706297 -0.021917 3 6 0 1.412333 -0.198554 -0.409408 4 6 0 0.456002 -0.930279 0.504973 5 6 0 -0.957030 -1.093908 -0.093271 6 6 0 -1.786895 0.165953 -0.210053 7 1 0 -2.119824 2.206711 0.045424 8 1 0 2.961447 1.173017 -0.713399 9 1 0 1.367502 -0.485118 -1.446433 10 1 0 0.851828 -1.928092 0.680657 11 1 0 -1.510976 -1.803237 0.517196 12 1 0 -2.763923 0.008828 -0.635494 13 1 0 -0.482187 1.609018 0.573490 14 1 0 2.364184 1.018399 1.003874 15 1 0 0.400037 -0.435143 1.467701 16 1 0 -0.871570 -1.546815 -1.078839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6996753 2.3980711 1.8684161 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 220.9153847183 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 -0.000050 -0.000037 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160191 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000001683 0.000015092 -0.000009778 2 6 0.000005148 -0.000003739 -0.000005726 3 6 -0.000022583 0.000003166 0.000000307 4 6 -0.000010111 -0.000010478 0.000007860 5 6 0.000012859 -0.000000875 0.000010822 6 6 0.000003666 -0.000016914 0.000013452 7 1 0.000000771 0.000002777 0.000002369 8 1 -0.000004744 0.000001852 0.000001305 9 1 0.000004336 0.000005929 -0.000001158 10 1 0.000002766 -0.000000070 -0.000003713 11 1 -0.000001216 0.000004772 -0.000002879 12 1 -0.000001977 0.000002068 -0.000006243 13 1 0.000011910 -0.000001899 0.000000702 14 1 0.000000298 0.000000560 -0.000001950 15 1 0.000004349 -0.000001785 -0.000003333 16 1 -0.000003789 -0.000000456 -0.000002036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022583 RMS 0.000007008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034918 RMS 0.000008000 Search for a local minimum. Step number 15 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 8 9 10 11 12 13 14 15 DE= -1.36D-07 DEPred=-1.53D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 6.05D-03 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00160 0.00213 0.00583 0.01561 0.01800 Eigenvalues --- 0.02722 0.03080 0.03689 0.04453 0.04578 Eigenvalues --- 0.04994 0.05149 0.05522 0.09429 0.09962 Eigenvalues --- 0.12703 0.13815 0.14946 0.15741 0.15970 Eigenvalues --- 0.16052 0.16142 0.16395 0.20704 0.22455 Eigenvalues --- 0.22688 0.26617 0.27527 0.29669 0.33882 Eigenvalues --- 0.37043 0.37094 0.37209 0.37228 0.37231 Eigenvalues --- 0.37240 0.37248 0.37397 0.37626 0.38634 Eigenvalues --- 0.56941 0.60863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.20577515D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71277 0.26420 0.03146 -0.03277 0.02434 Iteration 1 RMS(Cart)= 0.00043123 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 -0.00002 -0.00001 0.00000 -0.00001 2.48659 R2 2.02891 0.00000 0.00001 -0.00001 0.00000 2.02891 R3 2.02342 0.00001 0.00001 0.00000 0.00002 2.02343 R4 2.48748 0.00000 -0.00001 0.00003 0.00002 2.48750 R5 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 R6 2.03154 0.00000 0.00000 0.00000 0.00000 2.03155 R7 2.85723 -0.00002 -0.00002 -0.00001 -0.00003 2.85720 R8 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03491 R9 2.91614 -0.00001 0.00000 -0.00002 -0.00003 2.91612 R10 2.05553 0.00000 -0.00001 0.00002 0.00001 2.05554 R11 2.04853 0.00000 -0.00001 0.00001 0.00000 2.04854 R12 2.85940 -0.00001 -0.00004 0.00004 0.00000 2.85940 R13 2.05509 0.00001 -0.00001 0.00001 0.00001 2.05510 R14 2.05605 0.00000 -0.00001 0.00001 0.00000 2.05604 R15 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 A1 2.11241 0.00000 -0.00001 0.00000 -0.00001 2.11240 A2 2.14082 0.00000 0.00000 -0.00003 -0.00002 2.14080 A3 2.02981 0.00000 0.00001 0.00003 0.00003 2.02985 A4 2.12580 0.00000 0.00001 -0.00003 -0.00002 2.12579 A5 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A6 2.02968 0.00000 -0.00001 0.00003 0.00002 2.02970 A7 2.18290 0.00000 -0.00005 0.00004 -0.00001 2.18289 A8 2.08756 0.00001 0.00003 -0.00002 0.00001 2.08757 A9 2.01228 0.00000 0.00002 -0.00002 0.00000 2.01228 A10 1.97799 -0.00002 0.00001 -0.00005 -0.00004 1.97795 A11 1.88752 0.00001 -0.00003 0.00004 0.00001 1.88753 A12 1.92697 0.00000 -0.00002 0.00001 0.00000 1.92697 A13 1.87398 0.00001 0.00000 0.00004 0.00004 1.87402 A14 1.92352 0.00001 0.00004 -0.00003 0.00001 1.92353 A15 1.86956 0.00000 0.00000 -0.00001 -0.00002 1.86954 A16 2.03066 -0.00003 -0.00008 -0.00002 -0.00010 2.03056 A17 1.89437 0.00001 0.00000 0.00000 0.00000 1.89437 A18 1.90011 0.00002 0.00003 0.00004 0.00007 1.90017 A19 1.88288 0.00001 0.00005 -0.00004 0.00001 1.88288 A20 1.89627 0.00001 0.00002 0.00003 0.00004 1.89632 A21 1.85145 -0.00001 0.00000 0.00000 0.00000 1.85145 A22 2.21915 -0.00002 -0.00005 -0.00002 -0.00007 2.21908 A23 2.07453 0.00001 -0.00001 0.00005 0.00004 2.07457 A24 1.98941 0.00001 0.00006 -0.00003 0.00003 1.98943 D1 -3.12454 0.00000 -0.00002 0.00000 -0.00002 -3.12456 D2 0.00108 0.00000 -0.00006 -0.00005 -0.00012 0.00096 D3 0.03598 0.00001 0.00009 0.00004 0.00013 0.03611 D4 -3.12159 0.00000 0.00005 -0.00001 0.00003 -3.12156 D5 3.10931 0.00000 0.00015 -0.00019 -0.00003 3.10927 D6 0.00128 0.00000 0.00021 -0.00011 0.00011 0.00139 D7 -0.03152 0.00000 0.00005 -0.00012 -0.00007 -0.03160 D8 -3.13955 0.00000 0.00011 -0.00004 0.00007 -3.13948 D9 2.42646 0.00000 0.00013 -0.00008 0.00005 2.42652 D10 -1.78125 0.00000 0.00012 -0.00003 0.00009 -1.78117 D11 0.25903 0.00000 0.00009 -0.00002 0.00007 0.25910 D12 -0.74741 0.00000 0.00007 -0.00015 -0.00008 -0.74749 D13 1.32806 0.00000 0.00006 -0.00011 -0.00005 1.32801 D14 -2.91485 0.00000 0.00003 -0.00009 -0.00006 -2.91491 D15 -1.22551 0.00000 -0.00024 0.00002 -0.00022 -1.22573 D16 2.93123 0.00001 -0.00024 0.00009 -0.00015 2.93108 D17 0.92330 0.00000 -0.00025 0.00007 -0.00018 0.92312 D18 2.97442 0.00000 -0.00020 -0.00003 -0.00023 2.97419 D19 0.84798 0.00000 -0.00021 0.00004 -0.00016 0.84782 D20 -1.15995 0.00000 -0.00022 0.00002 -0.00019 -1.16015 D21 0.94380 0.00000 -0.00022 -0.00002 -0.00024 0.94356 D22 -1.18264 0.00000 -0.00022 0.00005 -0.00017 -1.18282 D23 3.09261 0.00000 -0.00023 0.00003 -0.00020 3.09241 D24 -0.01921 0.00000 0.00055 0.00033 0.00088 -0.01833 D25 3.13770 0.00001 0.00059 0.00037 0.00097 3.13867 D26 2.11328 0.00000 0.00053 0.00028 0.00081 2.11409 D27 -1.01299 0.00000 0.00057 0.00033 0.00090 -1.01209 D28 -2.17001 0.00000 0.00056 0.00027 0.00083 -2.16918 D29 0.98690 0.00001 0.00060 0.00032 0.00092 0.98782 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-1.461787D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285652 1.510258 0.086801 2 6 0 2.488858 1.126630 0.047003 3 6 0 1.927371 2.305025 0.216810 4 6 0 1.133672 3.048617 -0.833496 5 6 0 -0.128383 3.736753 -0.272272 6 6 0 -1.256115 2.823886 0.157210 7 1 0 -2.148703 0.958056 0.407651 8 1 0 3.066495 0.658613 0.821025 9 1 0 2.046788 2.821145 1.154316 10 1 0 1.769295 3.826412 -1.250872 11 1 0 -0.517335 4.415182 -1.028005 12 1 0 -2.116310 3.343287 0.545230 13 1 0 -0.458737 0.932086 -0.271592 14 1 0 2.395206 0.579971 -0.873931 15 1 0 0.867194 2.383610 -1.647066 16 1 0 0.156724 4.359138 0.573375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794164 0.000000 3 C 3.312412 1.316327 0.000000 4 C 3.011083 2.511144 1.511963 0.000000 5 C 2.534854 3.710072 2.552484 1.543142 0.000000 6 C 1.315846 4.113107 3.226043 2.596745 1.513129 7 H 1.073652 4.654616 4.297106 4.084712 3.502163 8 H 4.495060 1.073226 2.091255 3.490754 4.569189 9 H 3.736732 2.071943 1.076827 2.199300 2.757691 10 H 4.060374 3.080759 2.119835 1.087743 2.137026 11 H 3.204947 4.583385 3.461058 2.152013 1.087512 12 H 2.064012 5.135111 4.187745 3.542612 2.185172 13 H 1.070756 2.971139 2.795892 2.707620 2.824056 14 H 3.916268 1.075048 2.093895 2.772601 4.086045 15 H 2.898928 2.660763 2.145737 1.084039 2.170767 16 H 3.230065 4.020575 2.735272 2.156659 1.088011 6 7 8 9 10 6 C 0.000000 7 H 2.083449 0.000000 8 H 4.879960 5.240117 0.000000 9 H 3.450129 4.650887 2.414007 0.000000 10 H 3.484374 5.131167 4.001304 2.621544 0.000000 11 H 2.117251 4.083404 5.511312 3.725346 2.371708 12 H 1.077159 2.389415 5.843372 4.239693 4.307821 13 H 2.097282 1.821546 3.700791 3.446652 3.781566 14 H 4.408010 4.736296 1.824744 3.042703 3.327646 15 H 2.820939 3.917870 3.728808 3.070931 1.747121 16 H 2.127511 4.112155 4.714020 2.505046 2.492400 11 12 13 14 15 11 H 0.000000 12 H 2.486111 0.000000 13 H 3.564766 3.037867 0.000000 14 H 4.818244 5.477564 2.937990 0.000000 15 H 2.535241 3.824714 2.399363 2.487100 0.000000 16 H 1.738365 2.489865 3.582939 4.624673 3.055787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442964 1.381030 0.160492 2 6 0 2.286236 0.706112 -0.021811 3 6 0 1.412202 -0.198628 -0.409402 4 6 0 0.455839 -0.930365 0.504907 5 6 0 -0.957165 -1.093848 -0.093407 6 6 0 -1.786934 0.166112 -0.209789 7 1 0 -2.119255 2.206964 0.045636 8 1 0 2.961441 1.172825 -0.713252 9 1 0 1.367416 -0.485171 -1.446438 10 1 0 0.851622 -1.928208 0.680553 11 1 0 -1.511134 -1.803310 0.516892 12 1 0 -2.764331 0.009076 -0.634413 13 1 0 -0.481299 1.609007 0.572494 14 1 0 2.364127 1.018134 1.004007 15 1 0 0.399882 -0.435285 1.467666 16 1 0 -0.871753 -1.546507 -1.079090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998251 2.3983781 1.8685501 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 220.9201230660 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= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\2 hexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000008 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160202 A.U. after 7 cycles NFock= 7 Conv=0.60D-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 0.000001817 0.000003237 0.000000360 2 6 -0.000001661 0.000005031 0.000000978 3 6 0.000005521 -0.000003038 -0.000005148 4 6 -0.000003254 -0.000002318 0.000007833 5 6 0.000000916 -0.000000826 -0.000004057 6 6 -0.000000516 -0.000005400 0.000001023 7 1 -0.000001099 0.000000373 -0.000000121 8 1 -0.000002183 -0.000000535 0.000000914 9 1 0.000000621 0.000000956 -0.000000401 10 1 0.000002161 -0.000000929 0.000001231 11 1 -0.000001660 0.000001626 -0.000000226 12 1 0.000000631 0.000000083 -0.000000154 13 1 -0.000001873 0.000001339 0.000000253 14 1 0.000001032 0.000000940 -0.000000956 15 1 -0.000000252 0.000000201 -0.000001347 16 1 -0.000000201 -0.000000740 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007833 RMS 0.000002360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006189 RMS 0.000001744 Search for a local minimum. Step number 16 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 8 9 10 11 12 13 14 15 16 DE= -1.16D-08 DEPred=-1.46D-08 R= 7.91D-01 Trust test= 7.91D-01 RLast= 2.27D-03 DXMaxT set to 1.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00180 0.00212 0.00585 0.01558 0.01824 Eigenvalues --- 0.02758 0.03052 0.03718 0.04397 0.04799 Eigenvalues --- 0.04983 0.05173 0.05522 0.09382 0.09934 Eigenvalues --- 0.12748 0.13789 0.14622 0.15727 0.15955 Eigenvalues --- 0.16040 0.16130 0.16408 0.20821 0.22550 Eigenvalues --- 0.22781 0.27012 0.27570 0.29266 0.34509 Eigenvalues --- 0.37023 0.37139 0.37215 0.37220 0.37228 Eigenvalues --- 0.37231 0.37324 0.37363 0.37671 0.39813 Eigenvalues --- 0.56502 0.61430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.20628875D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.86324 0.11382 0.02190 0.00010 0.00094 Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48659 0.00000 0.00000 -0.00001 -0.00001 2.48658 R2 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R3 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R4 2.48750 -0.00001 0.00000 0.00000 -0.00001 2.48749 R5 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R6 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R7 2.85720 0.00000 0.00000 -0.00002 -0.00001 2.85718 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.91612 0.00000 0.00000 -0.00001 0.00000 2.91611 R10 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R11 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R12 2.85940 0.00000 0.00000 0.00001 0.00000 2.85940 R13 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R14 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R15 2.03554 0.00000 0.00000 0.00000 0.00000 2.03553 A1 2.11240 0.00000 0.00000 0.00000 0.00000 2.11239 A2 2.14080 0.00000 0.00001 -0.00001 0.00000 2.14080 A3 2.02985 0.00000 -0.00001 0.00001 0.00000 2.02985 A4 2.12579 0.00000 0.00001 -0.00001 0.00000 2.12578 A5 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A6 2.02970 0.00000 -0.00001 0.00001 0.00000 2.02970 A7 2.18289 0.00000 0.00000 0.00000 0.00000 2.18289 A8 2.08757 0.00000 0.00000 0.00000 0.00000 2.08758 A9 2.01228 0.00000 0.00000 0.00000 0.00000 2.01227 A10 1.97795 0.00001 0.00000 0.00001 0.00002 1.97797 A11 1.88753 0.00000 0.00000 -0.00002 -0.00003 1.88750 A12 1.92697 0.00000 0.00000 0.00000 0.00001 1.92697 A13 1.87402 0.00000 -0.00001 0.00001 0.00000 1.87402 A14 1.92353 0.00000 0.00000 0.00000 0.00000 1.92353 A15 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A16 2.03056 0.00000 0.00001 0.00001 0.00001 2.03058 A17 1.89437 0.00000 0.00000 0.00001 0.00001 1.89439 A18 1.90017 0.00000 -0.00001 0.00000 -0.00001 1.90016 A19 1.88288 0.00000 0.00001 -0.00001 0.00000 1.88288 A20 1.89632 0.00000 0.00000 -0.00001 -0.00001 1.89630 A21 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A22 2.21908 0.00000 0.00001 0.00000 0.00001 2.21909 A23 2.07457 0.00000 -0.00001 0.00001 0.00000 2.07457 A24 1.98943 0.00000 0.00000 -0.00001 -0.00001 1.98943 D1 -3.12456 0.00000 0.00003 -0.00002 0.00001 -3.12455 D2 0.00096 0.00000 0.00001 -0.00002 -0.00001 0.00095 D3 0.03611 0.00000 -0.00001 0.00001 0.00000 0.03611 D4 -3.12156 0.00000 -0.00002 0.00000 -0.00002 -3.12157 D5 3.10927 0.00000 0.00001 0.00006 0.00007 3.10934 D6 0.00139 0.00000 0.00000 0.00005 0.00005 0.00144 D7 -0.03160 0.00000 0.00001 0.00005 0.00006 -0.03153 D8 -3.13948 0.00000 0.00000 0.00004 0.00004 -3.13944 D9 2.42652 0.00000 -0.00002 0.00002 0.00000 2.42652 D10 -1.78117 0.00000 -0.00003 0.00002 0.00000 -1.78117 D11 0.25910 0.00000 -0.00003 0.00001 -0.00002 0.25908 D12 -0.74749 0.00000 -0.00001 0.00003 0.00002 -0.74747 D13 1.32801 0.00000 -0.00002 0.00003 0.00002 1.32803 D14 -2.91491 0.00000 -0.00002 0.00002 0.00000 -2.91491 D15 -1.22573 0.00000 0.00003 0.00001 0.00004 -1.22569 D16 2.93108 0.00000 0.00001 0.00001 0.00002 2.93110 D17 0.92312 0.00000 0.00002 0.00001 0.00002 0.92314 D18 2.97419 0.00000 0.00003 0.00003 0.00006 2.97426 D19 0.84782 0.00000 0.00002 0.00002 0.00004 0.84786 D20 -1.16015 0.00000 0.00002 0.00002 0.00004 -1.16010 D21 0.94356 0.00000 0.00003 0.00003 0.00006 0.94362 D22 -1.18282 0.00000 0.00002 0.00002 0.00004 -1.18277 D23 3.09241 0.00000 0.00003 0.00002 0.00005 3.09245 D24 -0.01833 0.00000 -0.00013 0.00002 -0.00010 -0.01844 D25 3.13867 0.00000 -0.00011 0.00003 -0.00009 3.13858 D26 2.11409 0.00000 -0.00011 0.00004 -0.00008 2.11401 D27 -1.01209 0.00000 -0.00010 0.00004 -0.00006 -1.01215 D28 -2.16918 0.00000 -0.00012 0.00003 -0.00009 -2.16927 D29 0.98782 0.00000 -0.00010 0.00003 -0.00007 0.98775 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-6.293199D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0708 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3163 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0732 -DE/DX = 0.0 ! ! R6 R(2,14) 1.075 -DE/DX = 0.0 ! ! R7 R(3,4) 1.512 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5431 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,15) 1.084 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5131 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0875 -DE/DX = 0.0 ! ! R14 R(5,16) 1.088 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0772 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.0314 -DE/DX = 0.0 ! ! A2 A(6,1,13) 122.6585 -DE/DX = 0.0 ! ! A3 A(7,1,13) 116.3016 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.7986 -DE/DX = 0.0 ! ! A5 A(3,2,14) 121.9084 -DE/DX = 0.0 ! ! A6 A(8,2,14) 116.293 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.0701 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.6091 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.2951 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3281 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.1474 -DE/DX = 0.0 ! ! A12 A(3,4,15) 110.407 -DE/DX = 0.0 ! ! A13 A(5,4,10) 107.3732 -DE/DX = 0.0 ! ! A14 A(5,4,15) 110.2101 -DE/DX = 0.0 ! ! A15 A(10,4,15) 107.117 -DE/DX = 0.0 ! ! A16 A(4,5,6) 116.3427 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.5395 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.8718 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.8812 -DE/DX = 0.0 ! ! A20 A(6,5,16) 108.6509 -DE/DX = 0.0 ! ! A21 A(11,5,16) 106.0802 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1442 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.8639 -DE/DX = 0.0 ! ! A24 A(5,6,12) 113.9862 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -179.0239 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) 0.0551 -DE/DX = 0.0 ! ! D3 D(13,1,6,5) 2.069 -DE/DX = 0.0 ! ! D4 D(13,1,6,12) -178.852 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) 178.1482 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) 0.0795 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) -1.8103 -DE/DX = 0.0 ! ! D8 D(14,2,3,9) -179.8789 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 139.0292 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) -102.0534 -DE/DX = 0.0 ! ! D11 D(2,3,4,15) 14.8452 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -42.828 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) 76.0894 -DE/DX = 0.0 ! ! D14 D(9,3,4,15) -167.012 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -70.229 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) 167.9386 -DE/DX = 0.0 ! ! D17 D(3,4,5,16) 52.8907 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) 170.4087 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 48.5764 -DE/DX = 0.0 ! ! D20 D(10,4,5,16) -66.4715 -DE/DX = 0.0 ! ! D21 D(15,4,5,6) 54.062 -DE/DX = 0.0 ! ! D22 D(15,4,5,11) -67.7703 -DE/DX = 0.0 ! ! D23 D(15,4,5,16) 177.1818 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -1.0504 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) 179.8324 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 121.1284 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -57.9887 -DE/DX = 0.0 ! ! D28 D(16,5,6,1) -124.285 -DE/DX = 0.0 ! ! D29 D(16,5,6,12) 56.5979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285652 1.510258 0.086801 2 6 0 2.488858 1.126630 0.047003 3 6 0 1.927371 2.305025 0.216810 4 6 0 1.133672 3.048617 -0.833496 5 6 0 -0.128383 3.736753 -0.272272 6 6 0 -1.256115 2.823886 0.157210 7 1 0 -2.148703 0.958056 0.407651 8 1 0 3.066495 0.658613 0.821025 9 1 0 2.046788 2.821145 1.154316 10 1 0 1.769295 3.826412 -1.250872 11 1 0 -0.517335 4.415182 -1.028005 12 1 0 -2.116310 3.343287 0.545230 13 1 0 -0.458737 0.932086 -0.271592 14 1 0 2.395206 0.579971 -0.873931 15 1 0 0.867194 2.383610 -1.647066 16 1 0 0.156724 4.359138 0.573375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794164 0.000000 3 C 3.312412 1.316327 0.000000 4 C 3.011083 2.511144 1.511963 0.000000 5 C 2.534854 3.710072 2.552484 1.543142 0.000000 6 C 1.315846 4.113107 3.226043 2.596745 1.513129 7 H 1.073652 4.654616 4.297106 4.084712 3.502163 8 H 4.495060 1.073226 2.091255 3.490754 4.569189 9 H 3.736732 2.071943 1.076827 2.199300 2.757691 10 H 4.060374 3.080759 2.119835 1.087743 2.137026 11 H 3.204947 4.583385 3.461058 2.152013 1.087512 12 H 2.064012 5.135111 4.187745 3.542612 2.185172 13 H 1.070756 2.971139 2.795892 2.707620 2.824056 14 H 3.916268 1.075048 2.093895 2.772601 4.086045 15 H 2.898928 2.660763 2.145737 1.084039 2.170767 16 H 3.230065 4.020575 2.735272 2.156659 1.088011 6 7 8 9 10 6 C 0.000000 7 H 2.083449 0.000000 8 H 4.879960 5.240117 0.000000 9 H 3.450129 4.650887 2.414007 0.000000 10 H 3.484374 5.131167 4.001304 2.621544 0.000000 11 H 2.117251 4.083404 5.511312 3.725346 2.371708 12 H 1.077159 2.389415 5.843372 4.239693 4.307821 13 H 2.097282 1.821546 3.700791 3.446652 3.781566 14 H 4.408010 4.736296 1.824744 3.042703 3.327646 15 H 2.820939 3.917870 3.728808 3.070931 1.747121 16 H 2.127511 4.112155 4.714020 2.505046 2.492400 11 12 13 14 15 11 H 0.000000 12 H 2.486111 0.000000 13 H 3.564766 3.037867 0.000000 14 H 4.818244 5.477564 2.937990 0.000000 15 H 2.535241 3.824714 2.399363 2.487100 0.000000 16 H 1.738365 2.489865 3.582939 4.624673 3.055787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442964 1.381030 0.160492 2 6 0 2.286236 0.706112 -0.021811 3 6 0 1.412202 -0.198628 -0.409402 4 6 0 0.455839 -0.930365 0.504907 5 6 0 -0.957165 -1.093848 -0.093407 6 6 0 -1.786934 0.166112 -0.209789 7 1 0 -2.119255 2.206964 0.045636 8 1 0 2.961441 1.172825 -0.713252 9 1 0 1.367416 -0.485171 -1.446438 10 1 0 0.851622 -1.928208 0.680553 11 1 0 -1.511134 -1.803310 0.516892 12 1 0 -2.764331 0.009076 -0.634413 13 1 0 -0.481299 1.609007 0.572494 14 1 0 2.364127 1.018134 1.004007 15 1 0 0.399882 -0.435285 1.467666 16 1 0 -0.871753 -1.546507 -1.079090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998251 2.3983781 1.8685501 ********************************************************************** 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 -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41215 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57861 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02162 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207967 -0.001602 -0.003297 -0.002011 -0.069261 0.547558 2 C -0.001602 5.197731 0.546559 -0.079095 0.001827 0.000093 3 C -0.003297 0.546559 5.271393 0.264608 -0.084696 0.004362 4 C -0.002011 -0.079095 0.264608 5.445801 0.254143 -0.071127 5 C -0.069261 0.001827 -0.084696 0.254143 5.439361 0.263886 6 C 0.547558 0.000093 0.004362 -0.071127 0.263886 5.253996 7 H 0.396975 0.000015 0.000031 -0.000003 0.002569 -0.052783 8 H 0.000009 0.396762 -0.050906 0.002574 -0.000067 0.000000 9 H -0.000007 -0.039814 0.398271 -0.040461 -0.000977 0.000289 10 H -0.000061 -0.000594 -0.050412 0.388919 -0.046787 0.003430 11 H 0.000786 -0.000045 0.003671 -0.040387 0.388653 -0.050228 12 H -0.045006 0.000000 -0.000058 0.002197 -0.042547 0.404302 13 H 0.394867 0.002510 0.001550 -0.001658 -0.003630 -0.048624 14 H -0.000025 0.400339 -0.055822 -0.001588 0.000025 -0.000004 15 H 0.001617 0.001949 -0.049046 0.390943 -0.039264 -0.001168 16 H 0.001095 0.000102 -0.002435 -0.043153 0.382863 -0.049250 7 8 9 10 11 12 1 C 0.396975 0.000009 -0.000007 -0.000061 0.000786 -0.045006 2 C 0.000015 0.396762 -0.039814 -0.000594 -0.000045 0.000000 3 C 0.000031 -0.050906 0.398271 -0.050412 0.003671 -0.000058 4 C -0.000003 0.002574 -0.040461 0.388919 -0.040387 0.002197 5 C 0.002569 -0.000067 -0.000977 -0.046787 0.388653 -0.042547 6 C -0.052783 0.000000 0.000289 0.003430 -0.050228 0.404302 7 H 0.469746 0.000000 0.000000 0.000000 -0.000055 -0.002799 8 H 0.000000 0.465351 -0.002193 -0.000070 0.000000 0.000000 9 H 0.000000 -0.002193 0.456239 0.000518 -0.000016 -0.000009 10 H 0.000000 -0.000070 0.000518 0.501111 -0.002449 -0.000030 11 H -0.000055 0.000000 -0.000016 -0.002449 0.507678 -0.000554 12 H -0.002799 0.000000 -0.000009 -0.000030 -0.000554 0.466373 13 H -0.021076 0.000011 0.000087 0.000124 0.000054 0.002184 14 H 0.000000 -0.021719 0.002297 0.000127 0.000000 0.000000 15 H -0.000025 0.000043 0.002112 -0.023217 -0.001614 0.000004 16 H -0.000053 0.000000 0.002456 -0.000898 -0.029126 -0.000600 13 14 15 16 1 C 0.394867 -0.000025 0.001617 0.001095 2 C 0.002510 0.400339 0.001949 0.000102 3 C 0.001550 -0.055822 -0.049046 -0.002435 4 C -0.001658 -0.001588 0.390943 -0.043153 5 C -0.003630 0.000025 -0.039264 0.382863 6 C -0.048624 -0.000004 -0.001168 -0.049250 7 H -0.021076 0.000000 -0.000025 -0.000053 8 H 0.000011 -0.021719 0.000043 0.000000 9 H 0.000087 0.002297 0.002112 0.002456 10 H 0.000124 0.000127 -0.023217 -0.000898 11 H 0.000054 0.000000 -0.001614 -0.029126 12 H 0.002184 0.000000 0.000004 -0.000600 13 H 0.450778 0.000276 0.000411 0.000062 14 H 0.000276 0.472050 0.002021 0.000003 15 H 0.000411 0.002021 0.491470 0.003138 16 H 0.000062 0.000003 0.003138 0.519202 Mulliken charges: 1 1 C -0.429603 2 C -0.426735 3 C -0.193772 4 C -0.469704 5 C -0.446098 6 C -0.204732 7 H 0.207459 8 H 0.210202 9 H 0.221208 10 H 0.230290 11 H 0.223631 12 H 0.216544 13 H 0.222074 14 H 0.202019 15 H 0.220625 16 H 0.216592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000070 2 C -0.014514 3 C 0.027435 4 C -0.018789 5 C -0.005875 6 C 0.011812 Electronic spatial extent (au): = 702.2805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8972 ZZ= -38.9862 XY= 1.4899 XZ= 0.7026 YZ= 0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= 1.4899 XZ= 0.7026 YZ= 0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2943 YYY= 0.1511 ZZZ= -0.6330 XYY= -1.6972 XXY= 5.1656 XXZ= -4.5765 XZZ= 4.3006 YZZ= -1.6719 YYZ= 1.5570 XYZ= 0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4504 YYYY= -260.9184 ZZZZ= -88.6426 XXXY= 16.2479 XXXZ= 5.1089 YYYX= -5.9773 YYYZ= 0.4068 ZZZX= 0.1249 ZZZY= 3.3083 XXYY= -137.9799 XXZZ= -116.5515 YYZZ= -60.3672 XXYZ= -2.5636 YYXZ= -0.1673 ZZXY= 5.1092 N-N= 2.209201230660D+02 E-N=-9.800693071070D+02 KE= 2.312718478843D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|CYK13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||2 hexadie ne opt||0,1|C,-1.2856519361,1.5102579155,0.0868012074|C,2.4888579232,1 .1266297843,0.0470032649|C,1.9273710971,2.3050246038,0.2168103998|C,1. 1336716304,3.048616955,-0.8334961779|C,-0.1283833246,3.7367531598,-0.2 722716917|C,-1.2561148063,2.8238863651,0.1572102357|H,-2.148702757,0.9 580556394,0.4076512892|H,3.0664946587,0.6586132637,0.8210250205|H,2.04 67877339,2.8211450419,1.1543157454|H,1.7692951817,3.8264118588,-1.2508 721422|H,-0.5173353752,4.41518203,-1.0280051407|H,-2.1163100142,3.3432 867299,0.5452301397|H,-0.4587368909,0.9320857156,-0.2715924675|H,2.395 2055002,0.5799712209,-0.8739314747|H,0.8671943733,2.3836096841,-1.6470 659531|H,0.156724036,4.3591381022,0.5733746152||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6891602|RMSD=6.043e-009|RMSF=2.360e-006|Dipole=0. 0080241,0.2073701,-0.0376239|Quadrupole=-0.8852501,1.4087369,-0.523486 8,-0.6816101,-0.1023164,0.5083284|PG=C01 [X(C6H10)]||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 14:04:14 2015.