Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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 20-Jan-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Hexadiene anti2 1 B3LYP 631G 1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8178 0.18999 0.2244 H -2.64746 1.22527 0.43436 H -3.77006 -0.24933 0.43674 C -1.82747 -0.56481 -0.31047 H -1.99781 -1.60008 -0.52044 C -0.45692 0.06749 -0.61609 H -0.58656 1.10302 -0.85227 H -0.00996 -0.43492 -1.44838 C 0.45692 -0.06749 0.61609 H 0.58656 -1.10302 0.85227 H 0.00996 0.43492 1.44838 C 1.82747 0.56481 0.31047 H 1.99781 1.60008 0.52044 C 2.8178 -0.18999 -0.2244 H 2.64745 -1.22527 -0.43436 H 3.77006 0.24933 -0.43674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817799 0.189992 0.224399 2 1 0 -2.647455 1.225269 0.434361 3 1 0 -3.770061 -0.249333 0.436744 4 6 0 -1.827466 -0.564807 -0.310472 5 1 0 -1.997810 -1.600084 -0.520435 6 6 0 -0.456921 0.067492 -0.616091 7 1 0 -0.586560 1.103018 -0.852271 8 1 0 -0.009962 -0.434920 -1.448382 9 6 0 0.456921 -0.067492 0.616091 10 1 0 0.586560 -1.103018 0.852272 11 1 0 0.009962 0.434920 1.448383 12 6 0 1.827466 0.564807 0.310472 13 1 0 1.997810 1.600084 0.520435 14 6 0 2.817799 -0.189992 -0.224399 15 1 0 2.647455 -1.225269 -0.434363 16 1 0 3.770061 0.249332 -0.436744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.695370 4.006797 4.458877 2.732978 2.968226 11 H 3.091012 2.952077 3.972428 2.732978 3.471114 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.026538 4.661157 6.057696 4.473243 5.223932 14 C 5.666196 5.683831 6.621218 4.661157 5.026538 15 H 5.683831 5.898804 6.549488 4.525094 4.661157 16 H 6.621218 6.549488 7.606911 5.657834 6.057696 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 3.367700 4.006796 2.952075 2.691159 2.432624 16 H 4.234691 4.458877 3.972428 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809078 -0.368136 0.000167 2 1 0 2.602239 -1.305080 -0.473386 3 1 0 3.775849 -0.182495 0.419441 4 6 0 1.846592 0.583422 0.068914 5 1 0 2.053432 1.520366 0.542467 6 6 0 0.455164 0.316238 -0.534527 7 1 0 0.548759 -0.352706 -1.364378 8 1 0 0.027299 1.238989 -0.866733 9 6 0 -0.455164 -0.316238 0.534527 10 1 0 -0.548759 0.352706 1.364378 11 1 0 -0.027299 -1.238989 0.866734 12 6 0 -1.846592 -0.583422 -0.068914 13 1 0 -2.053432 -1.520366 -0.542467 14 6 0 -2.809078 0.368136 -0.000167 15 1 0 -2.602238 1.305081 0.473385 16 1 0 -3.775849 0.182495 -0.419441 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781214 1.4814250 1.4308005 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8816345619 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548925687 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18342 -10.18339 -10.17541 -10.17529 -10.16832 Alpha occ. eigenvalues -- -10.16832 -0.81061 -0.76631 -0.70870 -0.63215 Alpha occ. eigenvalues -- -0.55669 -0.55534 -0.48688 -0.45542 -0.44303 Alpha occ. eigenvalues -- -0.40518 -0.38839 -0.38373 -0.36571 -0.34286 Alpha occ. eigenvalues -- -0.32367 -0.25735 -0.24082 Alpha virt. eigenvalues -- 0.01164 0.02540 0.10582 0.12416 0.13675 Alpha virt. eigenvalues -- 0.14686 0.16573 0.16578 0.19261 0.19681 Alpha virt. eigenvalues -- 0.19921 0.20899 0.24457 0.29103 0.30565 Alpha virt. eigenvalues -- 0.34258 0.36419 0.51226 0.52367 0.55816 Alpha virt. eigenvalues -- 0.55909 0.57565 0.59562 0.60203 0.64142 Alpha virt. eigenvalues -- 0.65981 0.66160 0.70176 0.70938 0.71246 Alpha virt. eigenvalues -- 0.74524 0.80575 0.83891 0.85961 0.88353 Alpha virt. eigenvalues -- 0.89880 0.93870 0.95449 0.95576 0.98600 Alpha virt. eigenvalues -- 0.98752 1.01340 1.02720 1.03187 1.15044 Alpha virt. eigenvalues -- 1.21901 1.27063 1.36232 1.37752 1.47234 Alpha virt. eigenvalues -- 1.64922 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000045 0.379858 0.368717 0.636480 -0.046007 -0.043827 2 H 0.379858 0.583267 -0.039514 -0.044402 0.005574 -0.011204 3 H 0.368717 -0.039514 0.581684 -0.029834 -0.006947 0.004851 4 C 0.636480 -0.044402 -0.029834 4.910127 0.372905 0.337496 5 H -0.046007 0.005574 -0.006947 0.372905 0.597085 -0.044192 6 C -0.043827 -0.011204 0.004851 0.337496 -0.044192 5.117319 7 H -0.007664 0.004786 0.000148 -0.040283 0.004189 0.380983 8 H 0.004267 0.000251 -0.000235 -0.031950 -0.004000 0.368517 9 C -0.006529 0.000360 -0.000041 -0.054865 0.000593 0.321185 10 H -0.000051 0.000059 0.000006 -0.001345 0.001925 -0.041910 11 H 0.004722 0.000911 -0.000159 -0.002056 -0.000109 -0.043258 12 C 0.000139 -0.000069 0.000004 0.007216 -0.000105 -0.054865 13 H -0.000001 0.000002 0.000000 -0.000105 0.000001 0.000593 14 C -0.000004 0.000000 0.000000 0.000139 -0.000001 -0.006529 15 H 0.000000 0.000000 0.000000 -0.000069 0.000002 0.000360 16 H 0.000000 0.000000 0.000000 0.000004 0.000000 -0.000041 7 8 9 10 11 12 1 C -0.007664 0.004267 -0.006529 -0.000051 0.004722 0.000139 2 H 0.004786 0.000251 0.000360 0.000059 0.000911 -0.000069 3 H 0.000148 -0.000235 -0.000041 0.000006 -0.000159 0.000004 4 C -0.040283 -0.031950 -0.054865 -0.001345 -0.002056 0.007216 5 H 0.004189 -0.004000 0.000593 0.001925 -0.000109 -0.000105 6 C 0.380983 0.368517 0.321185 -0.041910 -0.043258 -0.054865 7 H 0.597354 -0.037048 -0.041910 0.006188 -0.005634 -0.001345 8 H -0.037048 0.603061 -0.043258 -0.005634 0.006465 -0.002056 9 C -0.041910 -0.043258 5.117319 0.380983 0.368517 0.337496 10 H 0.006188 -0.005634 0.380983 0.597354 -0.037048 -0.040283 11 H -0.005634 0.006465 0.368517 -0.037048 0.603061 -0.031950 12 C -0.001345 -0.002056 0.337496 -0.040283 -0.031950 4.910127 13 H 0.001925 -0.000109 -0.044192 0.004189 -0.004000 0.372905 14 C -0.000051 0.004722 -0.043827 -0.007664 0.004267 0.636480 15 H 0.000059 0.000911 -0.011204 0.004786 0.000251 -0.044402 16 H 0.000006 -0.000159 0.004851 0.000148 -0.000235 -0.029834 13 14 15 16 1 C -0.000001 -0.000004 0.000000 0.000000 2 H 0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000105 0.000139 -0.000069 0.000004 5 H 0.000001 -0.000001 0.000002 0.000000 6 C 0.000593 -0.006529 0.000360 -0.000041 7 H 0.001925 -0.000051 0.000059 0.000006 8 H -0.000109 0.004722 0.000911 -0.000159 9 C -0.044192 -0.043827 -0.011204 0.004851 10 H 0.004189 -0.007664 0.004786 0.000148 11 H -0.004000 0.004267 0.000251 -0.000235 12 C 0.372905 0.636480 -0.044402 -0.029834 13 H 0.597085 -0.046007 0.005574 -0.006947 14 C -0.046007 5.000045 0.379858 0.368717 15 H 0.005574 0.379858 0.583267 -0.039514 16 H -0.006947 0.368717 -0.039514 0.581684 Mulliken charges: 1 1 C -0.290145 2 H 0.120121 3 H 0.121319 4 C -0.059457 5 H 0.119087 6 C -0.285478 7 H 0.138297 8 H 0.136256 9 C -0.285478 10 H 0.138297 11 H 0.136256 12 C -0.059457 13 H 0.119087 14 C -0.290145 15 H 0.120121 16 H 0.121319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048704 4 C 0.059630 6 C -0.010925 9 C -0.010925 12 C 0.059630 14 C -0.048704 Electronic spatial extent (au): = 862.5769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9043 YY= -36.1399 ZZ= -39.8970 XY= -0.0375 XZ= 1.4063 YZ= 1.9465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5906 YY= 2.1738 ZZ= -1.5832 XY= -0.0375 XZ= 1.4063 YZ= 1.9465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -945.6700 YYYY= -117.8031 ZZZZ= -89.4999 XXXY= -2.6181 XXXZ= 30.8491 YYYX= 1.5645 YYYZ= 3.8530 ZZZX= -0.1824 ZZZY= 2.4966 XXYY= -178.9677 XXZZ= -190.3736 YYZZ= -34.5001 XXYZ= 11.2931 YYXZ= 0.6592 ZZXY= 0.1113 N-N= 2.138816345619D+02 E-N=-9.707116800440D+02 KE= 2.333289851882D+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 0.019912471 -0.025747519 -0.013574384 2 1 -0.002729701 0.012051910 0.002872589 3 1 -0.011610048 -0.000102076 0.005185002 4 6 -0.004597048 0.040129477 0.004188422 5 1 0.001438754 -0.013172210 -0.002681718 6 6 -0.026032890 -0.024666088 0.021324740 7 1 -0.001895249 0.016522726 -0.006101681 8 1 0.009501705 -0.005304681 -0.014530519 9 6 0.026032866 0.024666093 -0.021324756 10 1 0.001895251 -0.016522723 0.006101682 11 1 -0.009501700 0.005304678 0.014530510 12 6 0.004597060 -0.040129478 -0.004188408 13 1 -0.001438740 0.013172199 0.002681757 14 6 -0.019912500 0.025747540 0.013574299 15 1 0.002729720 -0.012051925 -0.002872533 16 1 0.011610049 0.000102077 -0.005185002 ------------------------------------------------------------------- Cartesian Forces: Max 0.040129478 RMS 0.015522049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017762163 RMS 0.007558680 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=-1.32791925D-02 EMin= 2.36824010D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06271427 RMS(Int)= 0.00133470 Iteration 2 RMS(Cart)= 0.00187919 RMS(Int)= 0.00019442 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00019442 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01179 0.00000 0.03058 0.03058 2.05258 R2 2.02201 0.01140 0.00000 0.02958 0.02958 2.05158 R3 2.56096 -0.01394 0.00000 -0.02522 -0.02522 2.53574 R4 2.02201 0.01304 0.00000 0.03382 0.03382 2.05583 R5 2.91018 -0.00835 0.00000 -0.02797 -0.02797 2.88221 R6 2.02201 0.01757 0.00000 0.04556 0.04556 2.06757 R7 2.02201 0.01776 0.00000 0.04607 0.04607 2.06807 R8 2.91018 0.01213 0.00000 0.04064 0.04064 2.95082 R9 2.02201 0.01757 0.00000 0.04556 0.04556 2.06757 R10 2.02201 0.01776 0.00000 0.04607 0.04607 2.06807 R11 2.91018 -0.00835 0.00000 -0.02797 -0.02797 2.88221 R12 2.02201 0.01304 0.00000 0.03382 0.03382 2.05583 R13 2.56096 -0.01394 0.00000 -0.02522 -0.02522 2.53574 R14 2.02201 0.01179 0.00000 0.03058 0.03058 2.05258 R15 2.02201 0.01140 0.00000 0.02958 0.02958 2.05158 A1 2.09440 -0.00678 0.00000 -0.03916 -0.03916 2.05524 A2 2.09440 0.00243 0.00000 0.01402 0.01402 2.10841 A3 2.09440 0.00436 0.00000 0.02514 0.02514 2.11953 A4 2.09440 -0.00357 0.00000 -0.01022 -0.01035 2.08404 A5 2.09440 0.01396 0.00000 0.05986 0.05973 2.15412 A6 2.09440 -0.01040 0.00000 -0.04964 -0.04976 2.04463 A7 1.91063 -0.00351 0.00000 -0.01107 -0.01147 1.89916 A8 1.91063 -0.00059 0.00000 0.00910 0.00924 1.91988 A9 1.91063 0.00934 0.00000 0.04799 0.04772 1.95836 A10 1.91063 -0.00027 0.00000 -0.02709 -0.02726 1.88337 A11 1.91063 -0.00067 0.00000 0.00423 0.00394 1.91458 A12 1.91063 -0.00429 0.00000 -0.02315 -0.02355 1.88708 A13 1.91063 -0.00067 0.00000 0.00423 0.00394 1.91458 A14 1.91063 -0.00429 0.00000 -0.02315 -0.02355 1.88708 A15 1.91063 0.00934 0.00000 0.04799 0.04772 1.95836 A16 1.91063 -0.00027 0.00000 -0.02709 -0.02726 1.88337 A17 1.91063 -0.00351 0.00000 -0.01107 -0.01147 1.89916 A18 1.91063 -0.00059 0.00000 0.00910 0.00924 1.91988 A19 2.09440 -0.01040 0.00000 -0.04964 -0.04976 2.04463 A20 2.09440 0.01396 0.00000 0.05986 0.05973 2.15412 A21 2.09440 -0.00357 0.00000 -0.01022 -0.01035 2.08404 A22 2.09440 0.00243 0.00000 0.01402 0.01402 2.10841 A23 2.09440 0.00436 0.00000 0.02514 0.02514 2.11953 A24 2.09440 -0.00678 0.00000 -0.03916 -0.03916 2.05524 D1 -3.14159 0.00056 0.00000 0.00848 0.00829 -3.13331 D2 0.00000 0.00134 0.00000 0.03909 0.03929 0.03929 D3 0.00000 0.00060 0.00000 0.00946 0.00927 0.00927 D4 3.14159 0.00138 0.00000 0.04007 0.04027 -3.10133 D5 -0.52360 -0.00159 0.00000 0.00594 0.00607 -0.51752 D6 -2.61799 0.00125 0.00000 0.04033 0.04069 -2.57731 D7 1.57080 0.00115 0.00000 0.03373 0.03363 1.60443 D8 2.61799 -0.00082 0.00000 0.03655 0.03643 2.65442 D9 0.52360 0.00203 0.00000 0.07095 0.07104 0.59464 D10 -1.57080 0.00193 0.00000 0.06434 0.06398 -1.50681 D11 1.04720 -0.00100 0.00000 -0.01842 -0.01871 1.02849 D12 -1.04720 0.00237 0.00000 0.02635 0.02596 -1.02124 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.04720 0.00337 0.00000 0.04477 0.04467 1.09186 D16 -1.04720 0.00100 0.00000 0.01842 0.01871 -1.02849 D17 -1.04720 -0.00337 0.00000 -0.04477 -0.04467 -1.09186 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.04720 -0.00237 0.00000 -0.02635 -0.02596 1.02124 D20 1.57080 -0.00193 0.00000 -0.06434 -0.06398 1.50681 D21 -1.57080 -0.00115 0.00000 -0.03373 -0.03363 -1.60443 D22 -2.61799 0.00082 0.00000 -0.03655 -0.03643 -2.65442 D23 0.52360 0.00159 0.00000 -0.00594 -0.00607 0.51752 D24 -0.52360 -0.00203 0.00000 -0.07095 -0.07104 -0.59464 D25 2.61799 -0.00125 0.00000 -0.04033 -0.04069 2.57731 D26 0.00000 -0.00134 0.00000 -0.03910 -0.03929 -0.03929 D27 -3.14159 -0.00138 0.00000 -0.04007 -0.04027 3.10133 D28 -3.14159 -0.00056 0.00000 -0.00848 -0.00829 3.13331 D29 0.00000 -0.00060 0.00000 -0.00946 -0.00927 -0.00926 Item Value Threshold Converged? Maximum Force 0.017762 0.000450 NO RMS Force 0.007559 0.000300 NO Maximum Displacement 0.240281 0.001800 NO RMS Displacement 0.061994 0.001200 NO Predicted change in Energy=-7.189570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881088 0.191659 0.210296 2 1 0 -2.774606 1.254900 0.405147 3 1 0 -3.834008 -0.272466 0.445178 4 6 0 -1.864369 -0.518153 -0.302562 5 1 0 -1.998460 -1.580294 -0.495957 6 6 0 -0.491796 0.075849 -0.601631 7 1 0 -0.611858 1.134954 -0.848526 8 1 0 -0.048591 -0.423679 -1.468639 9 6 0 0.491796 -0.075849 0.601631 10 1 0 0.611858 -1.134954 0.848526 11 1 0 0.048591 0.423679 1.468639 12 6 0 1.864369 0.518153 0.302562 13 1 0 1.998460 1.580294 0.495957 14 6 0 2.881088 -0.191659 -0.210296 15 1 0 2.774606 -1.254900 -0.405147 16 1 0 3.834008 0.272466 -0.445177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086180 0.000000 3 H 1.085651 1.859242 0.000000 4 C 1.341855 2.114971 2.121074 0.000000 5 H 2.101819 3.074527 2.442414 1.087899 0.000000 6 C 2.526134 2.759526 3.519590 1.525201 2.241431 7 H 2.675877 2.502711 3.746565 2.144674 3.069127 8 H 3.349701 3.709428 4.244401 2.160025 2.466953 9 C 3.406032 3.532546 4.333095 2.562169 3.109570 10 H 3.790502 4.168468 4.546680 2.799490 2.969801 11 H 3.196917 3.129279 4.075127 2.771934 3.473609 12 C 4.757570 4.698234 5.754729 3.917089 4.467948 13 H 5.081328 4.785006 6.119883 4.467948 5.191202 14 C 5.790207 5.870109 6.747495 4.757570 5.081328 15 H 5.870109 6.144056 6.735132 4.698234 4.785006 16 H 6.747495 6.735132 7.738743 5.754730 6.119883 6 7 8 9 10 6 C 0.000000 7 H 1.094109 0.000000 8 H 1.094377 1.769504 0.000000 9 C 1.561508 2.187934 2.167723 0.000000 10 H 2.187934 3.087062 2.512242 1.094109 0.000000 11 H 2.167723 2.512242 3.058605 1.094377 1.769504 12 C 2.562169 2.799490 2.771934 1.525201 2.144674 13 H 3.109570 2.969801 3.473609 2.241431 3.069127 14 C 3.406032 3.790503 3.196918 2.526134 2.675877 15 H 3.532546 4.168468 3.129279 2.759526 2.502711 16 H 4.333095 4.546680 4.075128 3.519590 3.746565 11 12 13 14 15 11 H 0.000000 12 C 2.160025 0.000000 13 H 2.466953 1.087899 0.000000 14 C 3.349701 1.341855 2.101819 0.000000 15 H 3.709428 2.114971 3.074527 1.086180 0.000000 16 H 4.244401 2.121074 2.442414 1.085651 1.859242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.874580 -0.343791 0.014825 2 1 0 2.740588 -1.304790 -0.473349 3 1 0 3.838110 -0.138379 0.470954 4 6 0 1.877902 0.553967 0.050005 5 1 0 2.039462 1.512595 0.538323 6 6 0 0.491795 0.293534 -0.530615 7 1 0 0.585901 -0.401392 -1.370435 8 1 0 0.064353 1.226104 -0.911752 9 6 0 -0.491795 -0.293534 0.530615 10 1 0 -0.585901 0.401392 1.370435 11 1 0 -0.064352 -1.226104 0.911752 12 6 0 -1.877902 -0.553967 -0.050005 13 1 0 -2.039462 -1.512595 -0.538323 14 6 0 -2.874581 0.343791 -0.014825 15 1 0 -2.740588 1.304790 0.473349 16 1 0 -3.838110 0.138378 -0.470954 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4951130 1.4187497 1.3784398 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9252397114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.10D-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\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011142 0.002278 -0.001383 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556715668 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003697640 -0.005205011 -0.003029297 2 1 -0.002102244 0.001119909 0.000867085 3 1 -0.000838400 0.001853752 0.000377411 4 6 0.003112922 0.007677639 0.001154317 5 1 0.001238570 -0.001817332 0.000515856 6 6 -0.007725494 -0.006959473 0.004627803 7 1 0.002025254 0.002249865 -0.000415741 8 1 0.000787567 0.000862820 -0.002127166 9 6 0.007725494 0.006959477 -0.004627810 10 1 -0.002025255 -0.002249868 0.000415741 11 1 -0.000787568 -0.000862819 0.002127167 12 6 -0.003112921 -0.007677642 -0.001154313 13 1 -0.001238569 0.001817331 -0.000515854 14 6 -0.003697639 0.005205010 0.003029304 15 1 0.002102244 -0.001119909 -0.000867081 16 1 0.000838396 -0.001853750 -0.000377421 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725494 RMS 0.003418579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006032448 RMS 0.001709150 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= -7.79D-03 DEPred=-7.19D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6267D-01 Trust test= 1.08D+00 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.01241 0.01256 Eigenvalues --- 0.02680 0.02681 0.02681 0.02723 0.04010 Eigenvalues --- 0.04012 0.05265 0.05340 0.09071 0.09107 Eigenvalues --- 0.12709 0.12887 0.14799 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16027 0.20533 0.21981 Eigenvalues --- 0.22001 0.22444 0.27299 0.28519 0.29146 Eigenvalues --- 0.36984 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38661 Eigenvalues --- 0.53460 0.53930 RFO step: Lambda=-2.38406904D-03 EMin= 2.33397888D-03 Quartic linear search produced a step of 0.23529. Iteration 1 RMS(Cart)= 0.10303057 RMS(Int)= 0.00388409 Iteration 2 RMS(Cart)= 0.00496079 RMS(Int)= 0.00007062 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00007030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05258 0.00105 0.00719 -0.00118 0.00601 2.05860 R2 2.05158 0.00003 0.00696 -0.00434 0.00262 2.05420 R3 2.53574 -0.00244 -0.00593 -0.00172 -0.00765 2.52808 R4 2.05583 0.00153 0.00796 -0.00009 0.00786 2.06370 R5 2.88221 -0.00603 -0.00658 -0.02130 -0.02788 2.85433 R6 2.06757 0.00205 0.01072 -0.00016 0.01056 2.07812 R7 2.06807 0.00161 0.01084 -0.00167 0.00917 2.07725 R8 2.95082 -0.00166 0.00956 -0.01315 -0.00359 2.94723 R9 2.06757 0.00205 0.01072 -0.00016 0.01056 2.07812 R10 2.06807 0.00161 0.01084 -0.00167 0.00917 2.07725 R11 2.88221 -0.00603 -0.00658 -0.02130 -0.02788 2.85433 R12 2.05583 0.00153 0.00796 -0.00009 0.00786 2.06370 R13 2.53574 -0.00244 -0.00593 -0.00172 -0.00765 2.52808 R14 2.05258 0.00105 0.00719 -0.00118 0.00601 2.05860 R15 2.05158 0.00003 0.00696 -0.00434 0.00262 2.05420 A1 2.05524 -0.00298 -0.00921 -0.01629 -0.02553 2.02971 A2 2.10841 0.00176 0.00330 0.01101 0.01428 2.12269 A3 2.11953 0.00122 0.00591 0.00530 0.01118 2.13071 A4 2.08404 -0.00061 -0.00244 0.00064 -0.00183 2.08221 A5 2.15412 0.00353 0.01405 0.01030 0.02432 2.17844 A6 2.04463 -0.00292 -0.01171 -0.01068 -0.02242 2.02221 A7 1.89916 0.00153 -0.00270 0.02166 0.01889 1.91804 A8 1.91988 0.00027 0.00218 0.00389 0.00611 1.92599 A9 1.95836 -0.00021 0.01123 -0.00504 0.00611 1.96447 A10 1.88337 -0.00072 -0.00641 -0.01088 -0.01748 1.86590 A11 1.91458 -0.00103 0.00093 -0.01122 -0.01049 1.90409 A12 1.88708 0.00011 -0.00554 0.00100 -0.00471 1.88237 A13 1.91458 -0.00103 0.00093 -0.01122 -0.01049 1.90409 A14 1.88708 0.00011 -0.00554 0.00100 -0.00471 1.88237 A15 1.95836 -0.00021 0.01123 -0.00504 0.00611 1.96447 A16 1.88337 -0.00072 -0.00641 -0.01088 -0.01748 1.86590 A17 1.89916 0.00153 -0.00270 0.02166 0.01889 1.91804 A18 1.91988 0.00027 0.00218 0.00389 0.00611 1.92599 A19 2.04463 -0.00292 -0.01171 -0.01068 -0.02242 2.02221 A20 2.15412 0.00353 0.01405 0.01029 0.02432 2.17844 A21 2.08404 -0.00061 -0.00244 0.00064 -0.00183 2.08221 A22 2.10841 0.00176 0.00330 0.01101 0.01428 2.12269 A23 2.11953 0.00122 0.00591 0.00530 0.01118 2.13071 A24 2.05524 -0.00298 -0.00921 -0.01629 -0.02553 2.02971 D1 -3.13331 0.00011 0.00195 0.00453 0.00645 -3.12686 D2 0.03929 0.00009 0.00924 -0.00531 0.00397 0.04325 D3 0.00927 -0.00025 0.00218 -0.01053 -0.00838 0.00089 D4 -3.10133 -0.00027 0.00947 -0.02037 -0.01086 -3.11219 D5 -0.51752 0.00093 0.00143 0.17346 0.17487 -0.34266 D6 -2.57731 0.00074 0.00957 0.17154 0.18120 -2.39611 D7 1.60443 0.00055 0.00791 0.17094 0.17885 1.78328 D8 2.65442 0.00088 0.00857 0.16365 0.17215 2.82657 D9 0.59464 0.00069 0.01671 0.16173 0.17848 0.77312 D10 -1.50681 0.00050 0.01505 0.16113 0.17614 -1.33068 D11 1.02849 -0.00109 -0.00440 -0.01634 -0.02073 1.00776 D12 -1.02124 0.00028 0.00611 0.00236 0.00834 -1.01290 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.09186 0.00137 0.01051 0.01870 0.02907 1.12093 D16 -1.02849 0.00109 0.00440 0.01634 0.02073 -1.00776 D17 -1.09186 -0.00137 -0.01051 -0.01870 -0.02907 -1.12093 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02124 -0.00028 -0.00611 -0.00236 -0.00834 1.01290 D20 1.50681 -0.00050 -0.01505 -0.16113 -0.17614 1.33068 D21 -1.60443 -0.00055 -0.00791 -0.17094 -0.17885 -1.78328 D22 -2.65442 -0.00088 -0.00857 -0.16365 -0.17215 -2.82657 D23 0.51752 -0.00093 -0.00143 -0.17346 -0.17487 0.34266 D24 -0.59464 -0.00069 -0.01671 -0.16173 -0.17848 -0.77312 D25 2.57731 -0.00074 -0.00957 -0.17154 -0.18120 2.39611 D26 -0.03929 -0.00009 -0.00924 0.00531 -0.00397 -0.04325 D27 3.10133 0.00027 -0.00947 0.02036 0.01086 3.11219 D28 3.13331 -0.00011 -0.00195 -0.00453 -0.00645 3.12686 D29 -0.00926 0.00025 -0.00218 0.01053 0.00838 -0.00089 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.256681 0.001800 NO RMS Displacement 0.102885 0.001200 NO Predicted change in Energy=-1.749064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933756 0.203410 0.180168 2 1 0 -2.905300 1.286554 0.292853 3 1 0 -3.876119 -0.281314 0.422325 4 6 0 -1.869782 -0.485458 -0.247781 5 1 0 -1.944579 -1.569147 -0.360128 6 6 0 -0.522577 0.118606 -0.566516 7 1 0 -0.628285 1.199710 -0.737888 8 1 0 -0.119196 -0.314013 -1.493034 9 6 0 0.522577 -0.118606 0.566516 10 1 0 0.628285 -1.199710 0.737888 11 1 0 0.119196 0.314013 1.493034 12 6 0 1.869782 0.485458 0.247781 13 1 0 1.944579 1.569147 0.360128 14 6 0 2.933756 -0.203410 -0.180168 15 1 0 2.905300 -1.286554 -0.292853 16 1 0 3.876119 0.281314 -0.422325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089362 0.000000 3 H 1.087035 1.848638 0.000000 4 C 1.337805 2.122407 2.125113 0.000000 5 H 2.100559 3.082920 2.449814 1.092061 0.000000 6 C 2.525572 2.789263 3.519089 1.510446 2.216573 7 H 2.674068 2.500954 3.753392 2.149724 3.088997 8 H 3.314978 3.676083 4.217124 2.155133 2.488144 9 C 3.492735 3.714796 4.404065 2.553633 3.008254 10 H 3.868841 4.343477 4.607894 2.778855 2.821657 11 H 3.325112 3.396152 4.178920 2.761453 3.352561 12 C 4.812286 4.842024 5.799464 3.895202 4.374963 13 H 5.069100 4.858571 6.108077 4.374963 5.049079 14 C 5.892626 6.044694 6.836919 4.812286 5.069100 15 H 6.044694 6.381773 6.892723 4.842024 4.858571 16 H 6.836919 6.892723 7.818387 5.799464 6.108076 6 7 8 9 10 6 C 0.000000 7 H 1.099695 0.000000 8 H 1.099232 1.766571 0.000000 9 C 1.559608 2.182638 2.166057 0.000000 10 H 2.182638 3.084494 2.514001 1.099695 0.000000 11 H 2.166057 2.514001 3.060694 1.099232 1.766571 12 C 2.553633 2.778855 2.761453 1.510446 2.149724 13 H 3.008254 2.821657 3.352561 2.216573 3.088997 14 C 3.492735 3.868841 3.325112 2.525572 2.674068 15 H 3.714796 4.343477 3.396152 2.789263 2.500954 16 H 4.404065 4.607894 4.178920 3.519089 3.753393 11 12 13 14 15 11 H 0.000000 12 C 2.155133 0.000000 13 H 2.488144 1.092061 0.000000 14 C 3.314978 1.337805 2.100559 0.000000 15 H 3.676083 2.122407 3.082920 1.089362 0.000000 16 H 4.217124 2.125113 2.449814 1.087035 1.848638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930498 -0.294543 0.078678 2 1 0 2.888175 -1.334784 -0.241974 3 1 0 3.878228 0.044673 0.489025 4 6 0 1.876358 0.520218 -0.042462 5 1 0 1.965024 1.560245 0.278599 6 6 0 0.522522 0.106301 -0.569004 7 1 0 0.615117 -0.822448 -1.150538 8 1 0 0.127008 0.872382 -1.250912 9 6 0 -0.522522 -0.106301 0.569004 10 1 0 -0.615117 0.822448 1.150538 11 1 0 -0.127008 -0.872382 1.250912 12 6 0 -1.876358 -0.520218 0.042462 13 1 0 -1.965024 -1.560245 -0.278598 14 6 0 -2.930498 0.294543 -0.078678 15 1 0 -2.888175 1.334784 0.241974 16 1 0 -3.878228 -0.044673 -0.489025 --------------------------------------------------------------------- Rotational constants (GHZ): 14.5359057 1.3764625 1.3535089 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6348527312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.84D-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\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992213 0.124494 0.002420 -0.003123 Ang= 14.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.558718912 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001557639 0.000951922 -0.000667967 2 1 -0.000061390 -0.000945863 0.000256652 3 1 0.000603850 0.000372161 -0.000169371 4 6 0.001693777 -0.000487113 -0.000381786 5 1 0.000352191 0.000441627 0.001066545 6 6 -0.000284037 0.001063392 -0.000428147 7 1 0.000156447 -0.000765354 0.000420555 8 1 -0.000674506 0.000530805 0.000072191 9 6 0.000284043 -0.001063391 0.000428156 10 1 -0.000156448 0.000765353 -0.000420555 11 1 0.000674504 -0.000530806 -0.000072191 12 6 -0.001693783 0.000487115 0.000381775 13 1 -0.000352191 -0.000441627 -0.001066545 14 6 0.001557640 -0.000951922 0.000667965 15 1 0.000061389 0.000945863 -0.000256654 16 1 -0.000603848 -0.000372162 0.000169376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693783 RMS 0.000733344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030684 RMS 0.000462319 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.00D-03 DEPred=-1.75D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 8.4853D-01 1.8667D+00 Trust test= 1.15D+00 RLast= 6.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00237 0.00237 0.01253 0.01271 Eigenvalues --- 0.02681 0.02682 0.02709 0.02723 0.03920 Eigenvalues --- 0.03939 0.05340 0.05357 0.09155 0.09371 Eigenvalues --- 0.12766 0.13026 0.15204 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16025 0.20378 0.21950 Eigenvalues --- 0.22001 0.22421 0.27260 0.28519 0.29349 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.39353 Eigenvalues --- 0.53930 0.54091 RFO step: Lambda=-8.16935235D-04 EMin= 1.62061001D-03 Quartic linear search produced a step of 0.60588. Iteration 1 RMS(Cart)= 0.10968278 RMS(Int)= 0.01155241 Iteration 2 RMS(Cart)= 0.01487277 RMS(Int)= 0.00008820 Iteration 3 RMS(Cart)= 0.00012059 RMS(Int)= 0.00002986 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 -0.00092 0.00364 -0.00491 -0.00127 2.05733 R2 2.05420 -0.00073 0.00158 -0.00274 -0.00115 2.05305 R3 2.52808 0.00082 -0.00464 0.00447 -0.00016 2.52792 R4 2.06370 -0.00057 0.00476 -0.00421 0.00056 2.06425 R5 2.85433 -0.00103 -0.01689 0.00553 -0.01137 2.84296 R6 2.07812 -0.00083 0.00640 -0.00590 0.00049 2.07862 R7 2.07725 -0.00052 0.00556 -0.00402 0.00153 2.07878 R8 2.94723 -0.00010 -0.00218 0.00285 0.00068 2.94791 R9 2.07812 -0.00083 0.00640 -0.00590 0.00049 2.07862 R10 2.07725 -0.00052 0.00556 -0.00402 0.00153 2.07878 R11 2.85433 -0.00103 -0.01689 0.00553 -0.01137 2.84296 R12 2.06370 -0.00057 0.00476 -0.00421 0.00056 2.06425 R13 2.52808 0.00082 -0.00464 0.00447 -0.00016 2.52792 R14 2.05860 -0.00092 0.00364 -0.00491 -0.00127 2.05733 R15 2.05420 -0.00073 0.00158 -0.00274 -0.00115 2.05305 A1 2.02971 -0.00013 -0.01547 0.00816 -0.00735 2.02235 A2 2.12269 0.00017 0.00865 -0.00401 0.00460 2.12729 A3 2.13071 -0.00003 0.00677 -0.00391 0.00282 2.13354 A4 2.08221 -0.00022 -0.00111 -0.00117 -0.00228 2.07993 A5 2.17844 0.00047 0.01473 -0.00475 0.00998 2.18842 A6 2.02221 -0.00025 -0.01358 0.00575 -0.00784 2.01437 A7 1.91804 0.00019 0.01144 -0.00611 0.00534 1.92338 A8 1.92599 -0.00008 0.00370 -0.00617 -0.00246 1.92354 A9 1.96447 -0.00053 0.00370 -0.00392 -0.00023 1.96424 A10 1.86590 -0.00014 -0.01059 0.00526 -0.00541 1.86048 A11 1.90409 0.00029 -0.00636 0.00936 0.00291 1.90700 A12 1.88237 0.00029 -0.00285 0.00238 -0.00052 1.88185 A13 1.90409 0.00029 -0.00636 0.00936 0.00291 1.90700 A14 1.88237 0.00029 -0.00285 0.00238 -0.00052 1.88185 A15 1.96447 -0.00053 0.00370 -0.00392 -0.00023 1.96424 A16 1.86590 -0.00014 -0.01059 0.00526 -0.00541 1.86048 A17 1.91804 0.00019 0.01144 -0.00611 0.00534 1.92338 A18 1.92599 -0.00008 0.00370 -0.00617 -0.00246 1.92354 A19 2.02221 -0.00025 -0.01358 0.00575 -0.00784 2.01437 A20 2.17844 0.00047 0.01473 -0.00475 0.00998 2.18842 A21 2.08221 -0.00022 -0.00111 -0.00117 -0.00228 2.07993 A22 2.12269 0.00017 0.00865 -0.00401 0.00460 2.12729 A23 2.13071 -0.00003 0.00677 -0.00391 0.00282 2.13354 A24 2.02971 -0.00013 -0.01547 0.00816 -0.00735 2.02235 D1 -3.12686 -0.00029 0.00391 -0.01953 -0.01562 3.14071 D2 0.04325 -0.00027 0.00240 -0.01224 -0.00984 0.03342 D3 0.00089 -0.00003 -0.00508 0.00193 -0.00314 -0.00225 D4 -3.11219 -0.00001 -0.00658 0.00923 0.00264 -3.10954 D5 -0.34266 0.00044 0.10595 0.11213 0.21804 -0.12462 D6 -2.39611 0.00055 0.10978 0.11313 0.22292 -2.17319 D7 1.78328 0.00059 0.10836 0.11707 0.22545 2.00873 D8 2.82657 0.00046 0.10430 0.11929 0.22356 3.05014 D9 0.77312 0.00057 0.10814 0.12029 0.22844 1.00156 D10 -1.33068 0.00061 0.10672 0.12423 0.23098 -1.09970 D11 1.00776 -0.00009 -0.01256 0.00378 -0.00874 0.99902 D12 -1.01290 -0.00023 0.00505 -0.00862 -0.00359 -1.01649 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12093 -0.00014 0.01761 -0.01240 0.00515 1.12608 D16 -1.00776 0.00009 0.01256 -0.00378 0.00874 -0.99902 D17 -1.12093 0.00014 -0.01761 0.01240 -0.00515 -1.12608 D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 1.01290 0.00023 -0.00505 0.00862 0.00359 1.01649 D20 1.33068 -0.00061 -0.10672 -0.12423 -0.23098 1.09970 D21 -1.78328 -0.00059 -0.10836 -0.11707 -0.22545 -2.00873 D22 -2.82657 -0.00046 -0.10430 -0.11929 -0.22356 -3.05014 D23 0.34266 -0.00044 -0.10595 -0.11213 -0.21804 0.12462 D24 -0.77312 -0.00057 -0.10814 -0.12029 -0.22844 -1.00156 D25 2.39611 -0.00055 -0.10978 -0.11313 -0.22292 2.17319 D26 -0.04325 0.00027 -0.00240 0.01224 0.00984 -0.03342 D27 3.11219 0.00001 0.00658 -0.00922 -0.00264 3.10954 D28 3.12686 0.00029 -0.00391 0.01953 0.01562 -3.14071 D29 -0.00089 0.00003 0.00508 -0.00193 0.00314 0.00225 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.330694 0.001800 NO RMS Displacement 0.123093 0.001200 NO Predicted change in Energy=-9.964435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992823 0.215334 0.134244 2 1 0 -3.026966 1.303407 0.147633 3 1 0 -3.917586 -0.291255 0.395973 4 6 0 -1.879233 -0.452777 -0.186746 5 1 0 -1.894474 -1.545025 -0.185132 6 6 0 -0.553193 0.173949 -0.521625 7 1 0 -0.656209 1.266902 -0.590518 8 1 0 -0.207465 -0.171822 -1.507023 9 6 0 0.553193 -0.173949 0.521625 10 1 0 0.656209 -1.266902 0.590518 11 1 0 0.207465 0.171822 1.507023 12 6 0 1.879233 0.452777 0.186746 13 1 0 1.894474 1.545025 0.185132 14 6 0 2.992823 -0.215334 -0.134244 15 1 0 3.026966 -1.303407 -0.147633 16 1 0 3.917586 0.291255 -0.395973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088691 0.000000 3 H 1.086426 1.843318 0.000000 4 C 1.337718 2.124449 2.126155 0.000000 5 H 2.099341 3.083315 2.450021 1.092355 0.000000 6 C 2.526593 2.800560 3.518173 1.504431 2.206158 7 H 2.662863 2.483282 3.746678 2.148515 3.099125 8 H 3.256050 3.586610 4.171409 2.148691 2.545404 9 C 3.588291 3.891014 4.474083 2.548771 2.893169 10 H 3.964927 4.513139 4.680741 2.774060 2.680480 11 H 3.482565 3.686458 4.297083 2.759219 3.198297 12 C 4.878121 4.979548 5.848117 3.884018 4.286067 13 H 5.065209 4.927511 6.098887 4.286067 4.903227 14 C 6.007122 6.214812 6.931136 4.878121 5.065209 15 H 6.214812 6.597936 7.038947 4.979548 4.927511 16 H 6.931136 7.038947 7.896608 5.848117 6.098887 6 7 8 9 10 6 C 0.000000 7 H 1.099957 0.000000 8 H 1.100043 1.763882 0.000000 9 C 1.559965 2.185307 2.166568 0.000000 10 H 2.185307 3.088277 2.518891 1.099957 0.000000 11 H 2.166568 2.518891 3.061818 1.100043 1.763882 12 C 2.548771 2.774060 2.759219 1.504431 2.148515 13 H 2.893170 2.680480 3.198297 2.206158 3.099125 14 C 3.588291 3.964927 3.482565 2.526593 2.662863 15 H 3.891014 4.513139 3.686458 2.800560 2.483282 16 H 4.474083 4.680742 4.297083 3.518173 3.746678 11 12 13 14 15 11 H 0.000000 12 C 2.148691 0.000000 13 H 2.545404 1.092355 0.000000 14 C 3.256050 1.337718 2.099341 0.000000 15 H 3.586610 2.124449 3.083315 1.088691 0.000000 16 H 4.171409 2.126155 2.450021 1.086426 1.843318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992175 -0.215536 0.147681 2 1 0 3.026387 -1.303648 0.157084 3 1 0 3.915620 0.290147 0.415743 4 6 0 1.880047 0.453679 -0.176062 5 1 0 1.895148 1.545915 -0.170211 6 6 0 0.555693 -0.171902 -0.519642 7 1 0 0.659169 -1.264574 -0.592211 8 1 0 0.214623 0.177589 -1.505351 9 6 0 -0.555693 0.171902 0.519642 10 1 0 -0.659169 1.264574 0.592211 11 1 0 -0.214623 -0.177589 1.505351 12 6 0 -1.880047 -0.453679 0.176062 13 1 0 -1.895148 -1.545915 0.170211 14 6 0 -2.992175 0.215536 -0.147681 15 1 0 -3.026387 1.303648 -0.157084 16 1 0 -3.915620 -0.290147 -0.415743 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8305063 1.3364154 1.3189129 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1617249232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.59D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980038 0.198772 0.002075 -0.003409 Ang= 22.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559601769 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001281230 0.001333858 0.000165080 2 1 0.000595604 -0.000464139 0.000034824 3 1 0.000358075 -0.000414396 -0.000624107 4 6 -0.000268031 -0.001511188 0.001355362 5 1 -0.000148701 0.000398648 0.000003663 6 6 0.002623130 0.001575388 -0.000600329 7 1 -0.000306290 -0.000909083 0.000376455 8 1 -0.000292086 -0.000100601 -0.000059888 9 6 -0.002623135 -0.001575392 0.000600321 10 1 0.000306290 0.000909083 -0.000376455 11 1 0.000292089 0.000100602 0.000059888 12 6 0.000268036 0.001511190 -0.001355347 13 1 0.000148699 -0.000398649 -0.000003671 14 6 0.001281232 -0.001333857 -0.000165068 15 1 -0.000595606 0.000464139 -0.000034830 16 1 -0.000358076 0.000414396 0.000624102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623135 RMS 0.000912105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001364246 RMS 0.000428509 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -8.83D-04 DEPred=-9.96D-04 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 1.4270D+00 2.3412D+00 Trust test= 8.86D-01 RLast= 7.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00190 0.00237 0.00237 0.01256 0.01333 Eigenvalues --- 0.02681 0.02681 0.02685 0.02780 0.03924 Eigenvalues --- 0.03934 0.05333 0.05369 0.09164 0.09356 Eigenvalues --- 0.12773 0.13040 0.15517 0.15995 0.16000 Eigenvalues --- 0.16000 0.16011 0.16023 0.20545 0.21938 Eigenvalues --- 0.22001 0.22386 0.27697 0.28519 0.29387 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37288 0.38918 Eigenvalues --- 0.53930 0.53975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.65566487D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13243 -0.13243 Iteration 1 RMS(Cart)= 0.03481672 RMS(Int)= 0.00042943 Iteration 2 RMS(Cart)= 0.00068995 RMS(Int)= 0.00004128 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 -0.00048 -0.00017 -0.00103 -0.00119 2.05613 R2 2.05305 -0.00026 -0.00015 -0.00035 -0.00050 2.05255 R3 2.52792 0.00040 -0.00002 0.00058 0.00056 2.52848 R4 2.06425 -0.00040 0.00007 -0.00084 -0.00076 2.06349 R5 2.84296 0.00114 -0.00151 0.00497 0.00347 2.84643 R6 2.07862 -0.00090 0.00007 -0.00222 -0.00215 2.07646 R7 2.07878 -0.00001 0.00020 0.00046 0.00066 2.07944 R8 2.94791 -0.00136 0.00009 -0.00484 -0.00475 2.94316 R9 2.07862 -0.00090 0.00007 -0.00222 -0.00215 2.07646 R10 2.07878 -0.00001 0.00020 0.00046 0.00066 2.07944 R11 2.84296 0.00114 -0.00151 0.00497 0.00347 2.84643 R12 2.06425 -0.00040 0.00007 -0.00084 -0.00076 2.06349 R13 2.52792 0.00040 -0.00002 0.00058 0.00056 2.52848 R14 2.05733 -0.00048 -0.00017 -0.00103 -0.00119 2.05613 R15 2.05305 -0.00026 -0.00015 -0.00035 -0.00050 2.05255 A1 2.02235 0.00079 -0.00097 0.00558 0.00459 2.02694 A2 2.12729 -0.00033 0.00061 -0.00251 -0.00192 2.12538 A3 2.13354 -0.00046 0.00037 -0.00308 -0.00272 2.13082 A4 2.07993 0.00009 -0.00030 0.00051 0.00007 2.08000 A5 2.18842 -0.00048 0.00132 -0.00211 -0.00093 2.18749 A6 2.01437 0.00040 -0.00104 0.00250 0.00132 2.01569 A7 1.92338 -0.00024 0.00071 -0.00485 -0.00414 1.91924 A8 1.92354 -0.00009 -0.00033 -0.00082 -0.00114 1.92240 A9 1.96424 -0.00016 -0.00003 -0.00076 -0.00079 1.96345 A10 1.86048 0.00011 -0.00072 0.00273 0.00201 1.86249 A11 1.90700 0.00019 0.00039 0.00118 0.00156 1.90856 A12 1.88185 0.00022 -0.00007 0.00289 0.00281 1.88467 A13 1.90700 0.00019 0.00039 0.00118 0.00156 1.90856 A14 1.88185 0.00022 -0.00007 0.00289 0.00281 1.88467 A15 1.96424 -0.00016 -0.00003 -0.00076 -0.00079 1.96345 A16 1.86048 0.00011 -0.00072 0.00273 0.00201 1.86249 A17 1.92338 -0.00024 0.00071 -0.00485 -0.00414 1.91924 A18 1.92354 -0.00009 -0.00033 -0.00082 -0.00114 1.92240 A19 2.01437 0.00040 -0.00104 0.00250 0.00132 2.01569 A20 2.18842 -0.00048 0.00132 -0.00211 -0.00093 2.18749 A21 2.07993 0.00009 -0.00030 0.00051 0.00007 2.08000 A22 2.12729 -0.00033 0.00061 -0.00251 -0.00192 2.12538 A23 2.13354 -0.00046 0.00037 -0.00308 -0.00272 2.13082 A24 2.02235 0.00079 -0.00097 0.00558 0.00459 2.02694 D1 3.14071 0.00002 -0.00207 0.01090 0.00882 -3.13366 D2 0.03342 -0.00037 -0.00130 -0.02218 -0.02348 0.00994 D3 -0.00225 -0.00024 -0.00042 -0.00070 -0.00113 -0.00338 D4 -3.10954 -0.00063 0.00035 -0.03378 -0.03343 3.14021 D5 -0.12462 0.00027 0.02888 0.04549 0.07437 -0.05025 D6 -2.17319 0.00034 0.02952 0.04557 0.07509 -2.09810 D7 2.00873 0.00023 0.02986 0.04297 0.07284 2.08157 D8 3.05014 -0.00010 0.02961 0.01354 0.04314 3.09327 D9 1.00156 -0.00003 0.03025 0.01362 0.04387 1.04543 D10 -1.09970 -0.00014 0.03059 0.01102 0.04161 -1.05809 D11 0.99902 0.00027 -0.00116 0.00588 0.00472 1.00374 D12 -1.01649 -0.00007 -0.00048 0.00048 0.00000 -1.01649 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.12608 -0.00034 0.00068 -0.00540 -0.00472 1.12136 D16 -0.99902 -0.00027 0.00116 -0.00588 -0.00472 -1.00374 D17 -1.12608 0.00034 -0.00068 0.00540 0.00472 -1.12136 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01649 0.00007 0.00048 -0.00048 0.00000 1.01649 D20 1.09970 0.00014 -0.03059 -0.01102 -0.04161 1.05809 D21 -2.00873 -0.00023 -0.02986 -0.04297 -0.07284 -2.08157 D22 -3.05014 0.00010 -0.02961 -0.01354 -0.04314 -3.09327 D23 0.12462 -0.00027 -0.02888 -0.04549 -0.07437 0.05025 D24 -1.00156 0.00003 -0.03025 -0.01362 -0.04387 -1.04543 D25 2.17319 -0.00034 -0.02952 -0.04557 -0.07509 2.09810 D26 -0.03342 0.00037 0.00130 0.02218 0.02348 -0.00994 D27 3.10954 0.00063 -0.00035 0.03378 0.03343 -3.14022 D28 -3.14071 -0.00002 0.00207 -0.01090 -0.00882 3.13366 D29 0.00225 0.00024 0.00042 0.00070 0.00113 0.00338 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.089002 0.001800 NO RMS Displacement 0.034725 0.001200 NO Predicted change in Energy=-1.024386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009996 0.217837 0.125640 2 1 0 -3.051916 1.305012 0.112735 3 1 0 -3.936390 -0.293815 0.370087 4 6 0 -1.883733 -0.447234 -0.156292 5 1 0 -1.891480 -1.539006 -0.138034 6 6 0 -0.562375 0.185900 -0.505561 7 1 0 -0.669028 1.278784 -0.545924 8 1 0 -0.239884 -0.137763 -1.506612 9 6 0 0.562375 -0.185900 0.505561 10 1 0 0.669028 -1.278784 0.545924 11 1 0 0.239884 0.137763 1.506612 12 6 0 1.883733 0.447234 0.156292 13 1 0 1.891480 1.539006 0.138034 14 6 0 3.009996 -0.217837 -0.125640 15 1 0 3.051916 -1.305012 -0.112735 16 1 0 3.936390 0.293815 -0.370087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088059 0.000000 3 H 1.086162 1.845202 0.000000 4 C 1.338012 2.123063 2.124621 0.000000 5 H 2.099310 3.081872 2.447518 1.091952 0.000000 6 C 2.527902 2.798664 3.518645 1.506265 2.208370 7 H 2.656453 2.472383 3.740027 2.146266 3.098501 8 H 3.234845 3.551255 4.148555 2.149739 2.562081 9 C 3.615132 3.929406 4.502097 2.547506 2.875154 10 H 3.993962 4.550723 4.712850 2.775098 2.663027 11 H 3.532027 3.760494 4.349622 2.759931 3.171613 12 C 4.899199 5.009821 5.871004 3.884788 4.275980 13 H 5.076427 4.948996 6.113685 4.275980 4.884788 14 C 6.040966 6.254812 6.964467 4.899199 5.076427 15 H 6.254812 6.642276 7.077574 5.009821 4.948996 16 H 6.964467 7.077574 7.929302 5.871004 6.113685 6 7 8 9 10 6 C 0.000000 7 H 1.098818 0.000000 8 H 1.100392 1.764566 0.000000 9 C 1.557454 2.183408 2.166743 0.000000 10 H 2.183408 3.086047 2.518126 1.098818 0.000000 11 H 2.166743 2.518126 3.063595 1.100392 1.764566 12 C 2.547506 2.775098 2.759931 1.506265 2.146266 13 H 2.875154 2.663027 3.171613 2.208370 3.098501 14 C 3.615132 3.993962 3.532027 2.527902 2.656453 15 H 3.929406 4.550723 3.760493 2.798664 2.472383 16 H 4.502097 4.712850 4.349622 3.518645 3.740027 11 12 13 14 15 11 H 0.000000 12 C 2.149739 0.000000 13 H 2.562081 1.091952 0.000000 14 C 3.234845 1.338012 2.099310 0.000000 15 H 3.551255 2.123063 3.081872 1.088059 0.000000 16 H 4.148555 2.124621 2.447518 1.086162 1.845202 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010023 -0.199865 0.152090 2 1 0 3.054686 -1.284989 0.218305 3 1 0 3.934202 0.330728 0.362116 4 6 0 1.883204 0.439886 -0.181487 5 1 0 1.888176 1.530120 -0.242517 6 6 0 0.564767 -0.220564 -0.488677 7 1 0 0.674282 -1.313197 -0.449197 8 1 0 0.245315 0.028686 -1.511754 9 6 0 -0.564767 0.220564 0.488677 10 1 0 -0.674282 1.313197 0.449197 11 1 0 -0.245315 -0.028686 1.511754 12 6 0 -1.883204 -0.439886 0.181487 13 1 0 -1.888176 -1.530120 0.242517 14 6 0 -3.010023 0.199865 -0.152090 15 1 0 -3.054686 1.284989 -0.218305 16 1 0 -3.934202 -0.330728 -0.362117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2655575 1.3263863 1.3059829 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9718323834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.52D-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\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999315 0.036985 0.000498 -0.000727 Ang= 4.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559687583 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479543 0.000498487 -0.000181976 2 1 0.000237956 -0.000118534 0.000151373 3 1 0.000253360 -0.000138926 0.000155632 4 6 -0.000513228 -0.000662643 -0.000965484 5 1 0.000058079 0.000141433 0.000301900 6 6 0.001229882 0.000281199 0.001020514 7 1 -0.000123715 -0.000193482 -0.000008349 8 1 -0.000364627 -0.000132767 0.000095413 9 6 -0.001229879 -0.000281197 -0.001020506 10 1 0.000123715 0.000193483 0.000008349 11 1 0.000364624 0.000132766 -0.000095412 12 6 0.000513225 0.000662641 0.000965467 13 1 -0.000058078 -0.000141433 -0.000301894 14 6 0.000479543 -0.000498487 0.000181971 15 1 -0.000237956 0.000118534 -0.000151371 16 1 -0.000253358 0.000138926 -0.000155627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229882 RMS 0.000470267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662766 RMS 0.000219518 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.58D-05 DEPred=-1.02D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5566D-01 Trust test= 8.38D-01 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00192 0.00237 0.00237 0.01254 0.01612 Eigenvalues --- 0.02583 0.02681 0.02682 0.03156 0.03933 Eigenvalues --- 0.04040 0.05300 0.05329 0.09094 0.09163 Eigenvalues --- 0.12767 0.13088 0.14496 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.20196 0.21941 Eigenvalues --- 0.22000 0.22869 0.26751 0.28519 0.29188 Eigenvalues --- 0.37102 0.37146 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.38710 Eigenvalues --- 0.53903 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.81947548D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83619 0.18730 -0.02349 Iteration 1 RMS(Cart)= 0.00309002 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05613 -0.00013 0.00017 -0.00069 -0.00052 2.05561 R2 2.05255 -0.00012 0.00005 -0.00049 -0.00044 2.05211 R3 2.52848 0.00014 -0.00009 0.00047 0.00038 2.52885 R4 2.06349 -0.00014 0.00014 -0.00072 -0.00058 2.06291 R5 2.84643 0.00038 -0.00083 0.00288 0.00204 2.84847 R6 2.07646 -0.00018 0.00036 -0.00127 -0.00091 2.07556 R7 2.07944 -0.00015 -0.00007 -0.00048 -0.00055 2.07889 R8 2.94316 -0.00066 0.00079 -0.00373 -0.00293 2.94023 R9 2.07646 -0.00018 0.00036 -0.00127 -0.00091 2.07556 R10 2.07944 -0.00015 -0.00007 -0.00048 -0.00055 2.07889 R11 2.84643 0.00038 -0.00083 0.00288 0.00204 2.84847 R12 2.06349 -0.00014 0.00014 -0.00072 -0.00058 2.06291 R13 2.52848 0.00014 -0.00009 0.00047 0.00038 2.52885 R14 2.05613 -0.00013 0.00017 -0.00069 -0.00052 2.05561 R15 2.05255 -0.00012 0.00005 -0.00049 -0.00044 2.05211 A1 2.02694 0.00028 -0.00092 0.00337 0.00244 2.02938 A2 2.12538 -0.00010 0.00042 -0.00136 -0.00095 2.12443 A3 2.13082 -0.00017 0.00051 -0.00195 -0.00144 2.12937 A4 2.08000 0.00013 -0.00006 0.00063 0.00057 2.08057 A5 2.18749 -0.00030 0.00039 -0.00233 -0.00194 2.18555 A6 2.01569 0.00017 -0.00040 0.00169 0.00129 2.01699 A7 1.91924 -0.00020 0.00080 -0.00214 -0.00134 1.91790 A8 1.92240 -0.00043 0.00013 -0.00343 -0.00330 1.91910 A9 1.96345 0.00052 0.00012 0.00153 0.00166 1.96511 A10 1.86249 0.00010 -0.00046 0.00128 0.00082 1.86331 A11 1.90856 -0.00007 -0.00019 0.00094 0.00076 1.90932 A12 1.88467 0.00007 -0.00047 0.00188 0.00141 1.88608 A13 1.90856 -0.00007 -0.00019 0.00094 0.00076 1.90932 A14 1.88467 0.00007 -0.00047 0.00188 0.00141 1.88608 A15 1.96345 0.00052 0.00012 0.00153 0.00166 1.96511 A16 1.86249 0.00010 -0.00046 0.00128 0.00082 1.86331 A17 1.91924 -0.00020 0.00080 -0.00214 -0.00134 1.91790 A18 1.92240 -0.00043 0.00013 -0.00342 -0.00330 1.91910 A19 2.01569 0.00017 -0.00040 0.00169 0.00129 2.01699 A20 2.18749 -0.00030 0.00039 -0.00233 -0.00194 2.18555 A21 2.08000 0.00013 -0.00006 0.00063 0.00057 2.08057 A22 2.12538 -0.00010 0.00042 -0.00136 -0.00095 2.12443 A23 2.13082 -0.00017 0.00051 -0.00195 -0.00144 2.12937 A24 2.02694 0.00028 -0.00092 0.00337 0.00244 2.02938 D1 -3.13366 -0.00030 -0.00181 -0.00979 -0.01160 3.13793 D2 0.00994 -0.00006 0.00361 -0.00379 -0.00017 0.00976 D3 -0.00338 0.00006 0.00011 -0.00267 -0.00256 -0.00594 D4 3.14021 0.00031 0.00554 0.00333 0.00886 -3.13411 D5 -0.05025 -0.00025 -0.00706 0.00015 -0.00691 -0.05717 D6 -2.09810 0.00000 -0.00707 0.00192 -0.00515 -2.10325 D7 2.08157 -0.00013 -0.00664 0.00088 -0.00576 2.07581 D8 3.09327 -0.00002 -0.00182 0.00595 0.00414 3.09742 D9 1.04543 0.00024 -0.00182 0.00772 0.00590 1.05133 D10 -1.05809 0.00011 -0.00139 0.00668 0.00529 -1.05280 D11 1.00374 -0.00004 -0.00098 0.00102 0.00004 1.00378 D12 -1.01649 -0.00016 -0.00008 -0.00203 -0.00211 -1.01860 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.12136 -0.00012 0.00089 -0.00305 -0.00215 1.11921 D16 -1.00374 0.00004 0.00098 -0.00102 -0.00004 -1.00378 D17 -1.12136 0.00012 -0.00089 0.00305 0.00215 -1.11921 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01649 0.00016 0.00008 0.00203 0.00211 1.01860 D20 1.05809 -0.00011 0.00139 -0.00668 -0.00529 1.05280 D21 -2.08157 0.00013 0.00664 -0.00088 0.00576 -2.07581 D22 -3.09327 0.00002 0.00182 -0.00595 -0.00414 -3.09742 D23 0.05025 0.00025 0.00706 -0.00015 0.00691 0.05717 D24 -1.04543 -0.00024 0.00182 -0.00772 -0.00590 -1.05133 D25 2.09810 0.00000 0.00707 -0.00192 0.00515 2.10325 D26 -0.00994 0.00006 -0.00361 0.00379 0.00017 -0.00976 D27 -3.14022 -0.00031 -0.00554 -0.00333 -0.00886 3.13411 D28 3.13366 0.00030 0.00181 0.00979 0.01160 -3.13793 D29 0.00338 -0.00006 -0.00011 0.00267 0.00256 0.00594 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.009755 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-1.819615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009044 0.217907 0.123361 2 1 0 -3.046754 1.305011 0.115932 3 1 0 -3.934153 -0.293505 0.372107 4 6 0 -1.884319 -0.449066 -0.161158 5 1 0 -1.891883 -1.540445 -0.138175 6 6 0 -0.561093 0.185128 -0.506072 7 1 0 -0.669596 1.277329 -0.546933 8 1 0 -0.238691 -0.139286 -1.506591 9 6 0 0.561093 -0.185128 0.506072 10 1 0 0.669596 -1.277329 0.546933 11 1 0 0.238691 0.139286 1.506591 12 6 0 1.884319 0.449066 0.161158 13 1 0 1.891883 1.540445 0.138175 14 6 0 3.009044 -0.217907 -0.123361 15 1 0 3.046754 -1.305011 -0.115932 16 1 0 3.934153 0.293505 -0.372107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087783 0.000000 3 H 1.085930 1.846174 0.000000 4 C 1.338212 2.122456 2.123768 0.000000 5 H 2.099583 3.081382 2.446653 1.091647 0.000000 6 C 2.527791 2.796344 3.518213 1.507347 2.209967 7 H 2.654183 2.468003 3.737578 2.145883 3.098535 8 H 3.234067 3.550182 4.148462 2.148079 2.562978 9 C 3.613140 3.922918 4.498547 2.548509 2.875592 10 H 3.993437 4.545932 4.710942 2.776669 2.664541 11 H 3.530904 3.753264 4.345916 2.763099 3.172711 12 C 4.898965 5.005014 5.869457 3.887565 4.278721 13 H 5.076260 4.944296 6.112348 4.278721 4.887242 14 C 6.038890 6.248938 6.961264 4.898965 5.076260 15 H 6.248938 6.633009 7.070671 5.005014 4.944296 16 H 6.961264 7.070671 7.925193 5.869457 6.112348 6 7 8 9 10 6 C 0.000000 7 H 1.098338 0.000000 8 H 1.100102 1.764489 0.000000 9 C 1.555901 2.182246 2.166234 0.000000 10 H 2.182246 3.084844 2.517357 1.098338 0.000000 11 H 2.166234 2.517357 3.063456 1.100102 1.764489 12 C 2.548509 2.776669 2.763099 1.507347 2.145883 13 H 2.875592 2.664541 3.172711 2.209967 3.098535 14 C 3.613140 3.993437 3.530904 2.527791 2.654183 15 H 3.922918 4.545932 3.753264 2.796344 2.468003 16 H 4.498547 4.710942 4.345916 3.518213 3.737578 11 12 13 14 15 11 H 0.000000 12 C 2.148079 0.000000 13 H 2.562978 1.091647 0.000000 14 C 3.234067 1.338212 2.099583 0.000000 15 H 3.550182 2.122456 3.081382 1.087783 0.000000 16 H 4.148462 2.123768 2.446653 1.085930 1.846174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008901 -0.201953 0.150929 2 1 0 3.048957 -1.287067 0.215699 3 1 0 3.931764 0.327056 0.369370 4 6 0 1.884082 0.441979 -0.182156 5 1 0 1.889219 1.532498 -0.231486 6 6 0 0.563810 -0.216878 -0.490193 7 1 0 0.674824 -1.309121 -0.458128 8 1 0 0.245331 0.039772 -1.511430 9 6 0 -0.563810 0.216878 0.490193 10 1 0 -0.674824 1.309121 0.458128 11 1 0 -0.245331 -0.039772 1.511430 12 6 0 -1.884082 -0.441979 0.182156 13 1 0 -1.889219 -1.532498 0.231486 14 6 0 -3.008901 0.201953 -0.150929 15 1 0 -3.048957 1.287067 -0.215699 16 1 0 -3.931764 -0.327056 -0.369370 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2285852 1.3269557 1.3065944 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9823252793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002991 0.000016 0.000109 Ang= -0.34 deg. Keep R1 ints in memory in canonical form, NReq=4784808. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559704275 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045059 0.000023228 0.000116614 2 1 -0.000010306 0.000014896 -0.000090702 3 1 -0.000032279 -0.000020448 -0.000009125 4 6 -0.000023597 0.000070231 0.000028725 5 1 0.000019295 -0.000022988 -0.000109923 6 6 0.000277002 -0.000177088 0.000444351 7 1 -0.000095338 0.000091098 -0.000081888 8 1 -0.000021340 -0.000017260 -0.000078885 9 6 -0.000277002 0.000177088 -0.000444353 10 1 0.000095338 -0.000091099 0.000081888 11 1 0.000021341 0.000017260 0.000078885 12 6 0.000023598 -0.000070230 -0.000028722 13 1 -0.000019295 0.000022988 0.000109922 14 6 -0.000045059 -0.000023228 -0.000116614 15 1 0.000010306 -0.000014897 0.000090702 16 1 0.000032279 0.000020448 0.000009124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444353 RMS 0.000126190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266395 RMS 0.000057413 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.67D-05 DEPred=-1.82D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.4000D+00 9.1009D-02 Trust test= 9.17D-01 RLast= 3.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00237 0.00237 0.01254 0.01674 Eigenvalues --- 0.02681 0.02681 0.02741 0.03485 0.03925 Eigenvalues --- 0.04031 0.05324 0.05342 0.08007 0.09183 Eigenvalues --- 0.12777 0.13192 0.14436 0.15959 0.15999 Eigenvalues --- 0.16000 0.16000 0.16060 0.20065 0.21945 Eigenvalues --- 0.22000 0.22182 0.26501 0.28519 0.29144 Eigenvalues --- 0.37120 0.37191 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37287 0.39084 Eigenvalues --- 0.53885 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.45710362D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94716 0.05978 -0.02831 0.02138 Iteration 1 RMS(Cart)= 0.00182016 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05561 0.00002 0.00005 -0.00006 -0.00001 2.05560 R2 2.05211 0.00004 0.00004 0.00000 0.00004 2.05215 R3 2.52885 0.00001 -0.00001 0.00008 0.00007 2.52892 R4 2.06291 0.00002 0.00001 -0.00003 -0.00001 2.06290 R5 2.84847 -0.00004 0.00016 -0.00012 0.00004 2.84851 R6 2.07556 0.00010 0.00002 0.00016 0.00018 2.07574 R7 2.07889 0.00007 0.00000 0.00008 0.00008 2.07897 R8 2.94023 -0.00027 0.00011 -0.00114 -0.00103 2.93920 R9 2.07556 0.00010 0.00002 0.00016 0.00018 2.07574 R10 2.07889 0.00007 0.00000 0.00008 0.00008 2.07897 R11 2.84847 -0.00004 0.00016 -0.00012 0.00004 2.84851 R12 2.06291 0.00002 0.00001 -0.00003 -0.00001 2.06290 R13 2.52885 0.00001 -0.00001 0.00008 0.00007 2.52892 R14 2.05561 0.00002 0.00005 -0.00006 -0.00001 2.05560 R15 2.05211 0.00004 0.00004 0.00000 0.00004 2.05215 A1 2.02938 0.00001 0.00006 0.00019 0.00025 2.02964 A2 2.12443 -0.00002 -0.00006 -0.00011 -0.00018 2.12425 A3 2.12937 0.00000 0.00000 -0.00008 -0.00009 2.12929 A4 2.08057 0.00005 0.00002 0.00034 0.00036 2.08093 A5 2.18555 0.00000 -0.00012 -0.00012 -0.00023 2.18532 A6 2.01699 -0.00005 0.00011 -0.00022 -0.00011 2.01688 A7 1.91790 -0.00009 -0.00007 -0.00054 -0.00061 1.91729 A8 1.91910 -0.00005 0.00022 -0.00102 -0.00081 1.91829 A9 1.96511 0.00009 -0.00009 0.00069 0.00061 1.96571 A10 1.86331 -0.00001 0.00009 -0.00039 -0.00031 1.86301 A11 1.90932 0.00006 -0.00009 0.00097 0.00088 1.91019 A12 1.88608 0.00000 -0.00004 0.00026 0.00021 1.88629 A13 1.90932 0.00006 -0.00009 0.00097 0.00088 1.91019 A14 1.88608 0.00000 -0.00004 0.00026 0.00021 1.88629 A15 1.96511 0.00009 -0.00009 0.00069 0.00061 1.96571 A16 1.86331 -0.00001 0.00009 -0.00039 -0.00031 1.86301 A17 1.91790 -0.00009 -0.00007 -0.00054 -0.00061 1.91729 A18 1.91910 -0.00005 0.00022 -0.00102 -0.00081 1.91829 A19 2.01699 -0.00005 0.00011 -0.00022 -0.00011 2.01688 A20 2.18555 0.00000 -0.00012 -0.00012 -0.00023 2.18532 A21 2.08057 0.00005 0.00002 0.00034 0.00036 2.08093 A22 2.12443 -0.00002 -0.00006 -0.00011 -0.00018 2.12425 A23 2.12937 0.00000 0.00000 -0.00008 -0.00009 2.12929 A24 2.02938 0.00001 0.00006 0.00019 0.00025 2.02964 D1 3.13793 0.00010 0.00101 0.00209 0.00310 3.14103 D2 0.00976 0.00006 0.00006 0.00161 0.00167 0.01143 D3 -0.00594 0.00000 0.00019 0.00056 0.00076 -0.00518 D4 -3.13411 -0.00003 -0.00076 0.00008 -0.00068 -3.13479 D5 -0.05717 -0.00005 -0.00378 -0.00021 -0.00398 -0.06115 D6 -2.10325 0.00005 -0.00397 0.00120 -0.00277 -2.10602 D7 2.07581 0.00003 -0.00401 0.00112 -0.00289 2.07292 D8 3.09742 -0.00009 -0.00470 -0.00068 -0.00538 3.09204 D9 1.05133 0.00001 -0.00489 0.00073 -0.00416 1.04717 D10 -1.05280 -0.00001 -0.00493 0.00065 -0.00428 -1.05707 D11 1.00378 0.00001 0.00022 -0.00047 -0.00026 1.00353 D12 -1.01860 -0.00001 0.00019 -0.00067 -0.00048 -1.01908 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11921 -0.00002 -0.00003 -0.00019 -0.00022 1.11898 D16 -1.00378 -0.00001 -0.00022 0.00047 0.00026 -1.00353 D17 -1.11921 0.00002 0.00003 0.00019 0.00022 -1.11898 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01860 0.00001 -0.00019 0.00067 0.00048 1.01908 D20 1.05280 0.00001 0.00493 -0.00065 0.00428 1.05707 D21 -2.07581 -0.00003 0.00401 -0.00112 0.00289 -2.07292 D22 -3.09742 0.00009 0.00470 0.00068 0.00538 -3.09204 D23 0.05717 0.00005 0.00378 0.00021 0.00398 0.06115 D24 -1.05133 -0.00001 0.00489 -0.00073 0.00416 -1.04717 D25 2.10325 -0.00005 0.00397 -0.00120 0.00277 2.10602 D26 -0.00976 -0.00006 -0.00006 -0.00161 -0.00167 -0.01143 D27 3.13411 0.00003 0.00076 -0.00008 0.00068 3.13479 D28 -3.13793 -0.00010 -0.00101 -0.00209 -0.00310 -3.14103 D29 0.00594 0.00000 -0.00019 -0.00056 -0.00076 0.00518 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006612 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.257507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008356 0.217909 0.124526 2 1 0 -3.045347 1.305033 0.117215 3 1 0 -3.933907 -0.293186 0.372376 4 6 0 -1.884320 -0.449615 -0.161595 5 1 0 -1.892779 -1.541039 -0.141673 6 6 0 -0.560860 0.184295 -0.506216 7 1 0 -0.670287 1.276422 -0.549162 8 1 0 -0.238536 -0.141489 -1.506361 9 6 0 0.560860 -0.184295 0.506216 10 1 0 0.670287 -1.276422 0.549162 11 1 0 0.238536 0.141489 1.506361 12 6 0 1.884320 0.449615 0.161595 13 1 0 1.892779 1.541039 0.141673 14 6 0 3.008356 -0.217909 -0.124526 15 1 0 3.045347 -1.305033 -0.117215 16 1 0 3.933907 0.293186 -0.372376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087778 0.000000 3 H 1.085953 1.846335 0.000000 4 C 1.338248 2.122382 2.123771 0.000000 5 H 2.099827 3.081487 2.446955 1.091639 0.000000 6 C 2.527687 2.795961 3.518148 1.507366 2.209905 7 H 2.653464 2.466939 3.736860 2.145527 3.098164 8 H 3.234325 3.550579 4.148305 2.147543 2.560788 9 C 3.612029 3.920988 4.498077 2.548582 2.877648 10 H 3.993213 4.544934 4.711328 2.777554 2.667692 11 H 3.529535 3.750660 4.345589 2.763693 3.176385 12 C 4.898300 5.003532 5.869238 3.887894 4.280322 13 H 5.076622 4.943823 6.112927 4.280322 4.889779 14 C 6.037614 6.247009 6.960431 4.898300 5.076622 15 H 6.247009 6.630533 7.069196 5.003532 4.943823 16 H 6.960431 7.069196 7.924708 5.869238 6.112927 6 7 8 9 10 6 C 0.000000 7 H 1.098435 0.000000 8 H 1.100144 1.764401 0.000000 9 C 1.555356 2.182484 2.165948 0.000000 10 H 2.182484 3.085525 2.517778 1.098435 0.000000 11 H 2.165948 2.517778 3.063359 1.100144 1.764401 12 C 2.548582 2.777554 2.763693 1.507366 2.145527 13 H 2.877648 2.667692 3.176385 2.209905 3.098164 14 C 3.612029 3.993213 3.529535 2.527687 2.653464 15 H 3.920988 4.544934 3.750660 2.795961 2.466939 16 H 4.498077 4.711328 4.345589 3.518148 3.736860 11 12 13 14 15 11 H 0.000000 12 C 2.147543 0.000000 13 H 2.560788 1.091639 0.000000 14 C 3.234325 1.338248 2.099827 0.000000 15 H 3.550579 2.122382 3.081487 1.087778 0.000000 16 H 4.148305 2.123771 2.446955 1.085953 1.846335 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=CI [X(C6H10)] Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008356 -0.217909 0.124526 2 1 0 3.045347 -1.305033 0.117215 3 1 0 3.933907 0.293186 0.372376 4 6 0 1.884320 0.449615 -0.161595 5 1 0 1.892779 1.541039 -0.141673 6 6 0 0.560860 -0.184295 -0.506216 7 1 0 0.670287 -1.276422 -0.549162 8 1 0 0.238536 0.141489 -1.506361 9 6 0 -0.560860 0.184295 0.506216 10 1 0 -0.670287 1.276422 0.549162 11 1 0 -0.238536 -0.141489 1.506361 12 6 0 -1.884320 -0.449615 0.161595 13 1 0 -1.892779 -1.541039 0.141673 14 6 0 -3.008356 0.217909 -0.124526 15 1 0 -3.045347 1.305033 -0.117215 16 1 0 -3.933907 -0.293186 -0.372376 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2152096 1.3272814 1.3069960 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9903852183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 3.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\opti anti2\hexadiene anti 2 1 opt 631G 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 -0.033156 -0.002210 0.001109 Ang= -3.81 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.559704766 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043757 -0.000055861 -0.000025808 2 1 -0.000004251 0.000016990 0.000014421 3 1 -0.000023206 0.000005829 0.000002452 4 6 -0.000043430 0.000077063 0.000014463 5 1 0.000012027 -0.000021022 0.000004511 6 6 0.000073176 -0.000118040 0.000137962 7 1 -0.000001684 0.000045273 -0.000012954 8 1 0.000020411 0.000007015 -0.000062588 9 6 -0.000073176 0.000118040 -0.000137962 10 1 0.000001684 -0.000045273 0.000012954 11 1 -0.000020411 -0.000007015 0.000062588 12 6 0.000043430 -0.000077063 -0.000014463 13 1 -0.000012027 0.000021022 -0.000004511 14 6 -0.000043757 0.000055861 0.000025808 15 1 0.000004251 -0.000016990 -0.000014421 16 1 0.000023206 -0.000005829 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137962 RMS 0.000050150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112683 RMS 0.000022391 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.90D-07 DEPred=-1.26D-06 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00237 0.00237 0.01254 0.01670 Eigenvalues --- 0.02681 0.02681 0.02815 0.03695 0.03920 Eigenvalues --- 0.04052 0.05281 0.05321 0.07784 0.09191 Eigenvalues --- 0.12781 0.13207 0.14642 0.15798 0.15999 Eigenvalues --- 0.16000 0.16000 0.16021 0.20180 0.21258 Eigenvalues --- 0.21945 0.22000 0.26193 0.28134 0.28519 Eigenvalues --- 0.37011 0.37187 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37269 0.38708 Eigenvalues --- 0.53930 0.54080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.95532903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01650 -0.01406 -0.00006 -0.00179 -0.00060 Iteration 1 RMS(Cart)= 0.00016996 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05560 0.00002 -0.00001 0.00004 0.00004 2.05564 R2 2.05215 0.00002 0.00000 0.00005 0.00005 2.05220 R3 2.52892 -0.00003 0.00000 -0.00006 -0.00006 2.52887 R4 2.06290 0.00002 0.00000 0.00006 0.00006 2.06296 R5 2.84851 0.00001 0.00001 -0.00001 0.00000 2.84851 R6 2.07574 0.00005 0.00000 0.00014 0.00013 2.07587 R7 2.07897 0.00006 0.00000 0.00018 0.00018 2.07915 R8 2.93920 -0.00011 -0.00004 -0.00047 -0.00051 2.93869 R9 2.07574 0.00005 0.00000 0.00014 0.00013 2.07587 R10 2.07897 0.00006 0.00000 0.00018 0.00018 2.07915 R11 2.84851 0.00001 0.00001 -0.00001 0.00000 2.84851 R12 2.06290 0.00002 0.00000 0.00006 0.00006 2.06296 R13 2.52892 -0.00003 0.00000 -0.00006 -0.00006 2.52887 R14 2.05560 0.00002 -0.00001 0.00004 0.00004 2.05564 R15 2.05215 0.00002 0.00000 0.00005 0.00005 2.05220 A1 2.02964 -0.00002 0.00002 -0.00010 -0.00008 2.02955 A2 2.12425 0.00000 -0.00001 -0.00001 -0.00002 2.12424 A3 2.12929 0.00002 -0.00001 0.00011 0.00010 2.12939 A4 2.08093 0.00000 0.00001 0.00002 0.00003 2.08096 A5 2.18532 0.00003 0.00000 0.00013 0.00013 2.18545 A6 2.01688 -0.00002 0.00000 -0.00016 -0.00016 2.01672 A7 1.91729 0.00000 -0.00002 -0.00009 -0.00011 1.91718 A8 1.91829 0.00001 -0.00003 0.00007 0.00004 1.91834 A9 1.96571 0.00001 0.00001 0.00013 0.00014 1.96585 A10 1.86301 -0.00001 0.00000 -0.00023 -0.00023 1.86277 A11 1.91019 0.00000 0.00002 0.00000 0.00003 1.91022 A12 1.88629 0.00000 0.00001 0.00011 0.00012 1.88641 A13 1.91019 0.00000 0.00002 0.00000 0.00003 1.91022 A14 1.88629 0.00000 0.00001 0.00011 0.00012 1.88641 A15 1.96571 0.00001 0.00001 0.00013 0.00014 1.96585 A16 1.86301 -0.00001 0.00000 -0.00023 -0.00023 1.86277 A17 1.91729 0.00000 -0.00002 -0.00009 -0.00011 1.91718 A18 1.91829 0.00001 -0.00003 0.00007 0.00004 1.91834 A19 2.01688 -0.00002 0.00000 -0.00016 -0.00016 2.01672 A20 2.18532 0.00003 0.00000 0.00013 0.00013 2.18545 A21 2.08093 0.00000 0.00001 0.00002 0.00003 2.08096 A22 2.12425 0.00000 -0.00001 -0.00001 -0.00002 2.12424 A23 2.12929 0.00002 -0.00001 0.00011 0.00010 2.12939 A24 2.02964 -0.00002 0.00002 -0.00010 -0.00008 2.02955 D1 3.14103 -0.00001 0.00003 -0.00035 -0.00032 3.14072 D2 0.01143 -0.00001 -0.00003 -0.00039 -0.00043 0.01100 D3 -0.00518 0.00000 0.00000 -0.00008 -0.00008 -0.00526 D4 -3.13479 0.00000 -0.00007 -0.00012 -0.00018 -3.13497 D5 -0.06115 0.00000 0.00023 -0.00003 0.00020 -0.06095 D6 -2.10602 0.00001 0.00025 0.00027 0.00052 -2.10550 D7 2.07292 0.00000 0.00025 0.00000 0.00025 2.07317 D8 3.09204 0.00000 0.00016 -0.00007 0.00009 3.09213 D9 1.04717 0.00001 0.00019 0.00023 0.00041 1.04758 D10 -1.05707 0.00000 0.00018 -0.00004 0.00014 -1.05693 D11 1.00353 0.00000 0.00000 0.00002 0.00002 1.00355 D12 -1.01908 0.00001 -0.00002 0.00024 0.00022 -1.01886 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11898 0.00001 -0.00002 0.00022 0.00020 1.11918 D16 -1.00353 0.00000 0.00000 -0.00002 -0.00002 -1.00355 D17 -1.11898 -0.00001 0.00002 -0.00022 -0.00020 -1.11918 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01908 -0.00001 0.00002 -0.00024 -0.00022 1.01886 D20 1.05707 0.00000 -0.00018 0.00004 -0.00014 1.05693 D21 -2.07292 0.00000 -0.00025 0.00000 -0.00025 -2.07317 D22 -3.09204 0.00000 -0.00016 0.00007 -0.00009 -3.09213 D23 0.06115 0.00000 -0.00023 0.00003 -0.00020 0.06095 D24 -1.04717 -0.00001 -0.00019 -0.00023 -0.00041 -1.04758 D25 2.10602 -0.00001 -0.00025 -0.00027 -0.00052 2.10550 D26 -0.01143 0.00001 0.00003 0.00039 0.00043 -0.01100 D27 3.13479 0.00000 0.00007 0.00012 0.00018 3.13497 D28 -3.14103 0.00001 -0.00003 0.00035 0.00032 -3.14072 D29 0.00518 0.00000 0.00000 0.00008 0.00008 0.00526 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.348908D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3382 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0916 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5074 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0984 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1001 -DE/DX = 0.0001 ! ! R8 R(6,9) 1.5554 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0984 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1001 -DE/DX = 0.0001 ! ! R11 R(9,12) 1.5074 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0916 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2897 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7107 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9992 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2286 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2095 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5586 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8524 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9102 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6269 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7425 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4459 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.0767 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4459 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.0767 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6269 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7425 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8524 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9102 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5586 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2095 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2286 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.7107 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9992 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2897 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.968 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6549 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2969 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.61 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.5037 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.6662 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.7697 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 177.1608 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9983 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.5658 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.4978 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.3891 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.113 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.4978 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.113 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.3891 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.5658 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.7697 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -177.1608 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.5037 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9983 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.6662 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.6549 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.61 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.968 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008356 0.217909 0.124526 2 1 0 -3.045347 1.305033 0.117215 3 1 0 -3.933907 -0.293186 0.372376 4 6 0 -1.884320 -0.449615 -0.161595 5 1 0 -1.892779 -1.541039 -0.141673 6 6 0 -0.560860 0.184295 -0.506216 7 1 0 -0.670287 1.276422 -0.549162 8 1 0 -0.238536 -0.141489 -1.506361 9 6 0 0.560860 -0.184295 0.506216 10 1 0 0.670287 -1.276422 0.549162 11 1 0 0.238536 0.141489 1.506361 12 6 0 1.884320 0.449615 0.161595 13 1 0 1.892779 1.541039 0.141673 14 6 0 3.008356 -0.217909 -0.124526 15 1 0 3.045347 -1.305033 -0.117215 16 1 0 3.933907 0.293186 -0.372376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087778 0.000000 3 H 1.085953 1.846335 0.000000 4 C 1.338248 2.122382 2.123771 0.000000 5 H 2.099827 3.081487 2.446955 1.091639 0.000000 6 C 2.527687 2.795961 3.518148 1.507366 2.209905 7 H 2.653464 2.466939 3.736860 2.145527 3.098164 8 H 3.234325 3.550579 4.148305 2.147543 2.560788 9 C 3.612029 3.920988 4.498077 2.548582 2.877648 10 H 3.993213 4.544934 4.711328 2.777554 2.667692 11 H 3.529535 3.750660 4.345589 2.763693 3.176385 12 C 4.898300 5.003532 5.869238 3.887894 4.280322 13 H 5.076622 4.943823 6.112927 4.280322 4.889779 14 C 6.037614 6.247009 6.960431 4.898300 5.076622 15 H 6.247009 6.630533 7.069196 5.003532 4.943823 16 H 6.960431 7.069196 7.924708 5.869238 6.112927 6 7 8 9 10 6 C 0.000000 7 H 1.098435 0.000000 8 H 1.100144 1.764401 0.000000 9 C 1.555356 2.182484 2.165948 0.000000 10 H 2.182484 3.085525 2.517778 1.098435 0.000000 11 H 2.165948 2.517778 3.063359 1.100144 1.764401 12 C 2.548582 2.777554 2.763693 1.507366 2.145527 13 H 2.877648 2.667692 3.176385 2.209905 3.098164 14 C 3.612029 3.993213 3.529535 2.527687 2.653464 15 H 3.920988 4.544934 3.750660 2.795961 2.466939 16 H 4.498077 4.711328 4.345589 3.518148 3.736860 11 12 13 14 15 11 H 0.000000 12 C 2.147543 0.000000 13 H 2.560788 1.091639 0.000000 14 C 3.234325 1.338248 2.099827 0.000000 15 H 3.550579 2.122382 3.081487 1.087778 0.000000 16 H 4.148305 2.123771 2.446955 1.085953 1.846335 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.008356 -0.217909 0.124526 2 1 0 3.045347 -1.305033 0.117215 3 1 0 3.933907 0.293186 0.372376 4 6 0 1.884320 0.449615 -0.161595 5 1 0 1.892779 1.541039 -0.141673 6 6 0 0.560860 -0.184295 -0.506216 7 1 0 0.670287 -1.276422 -0.549162 8 1 0 0.238536 0.141489 -1.506361 9 6 0 -0.560860 0.184295 0.506216 10 1 0 -0.670287 1.276422 0.549162 11 1 0 -0.238536 -0.141489 1.506361 12 6 0 -1.884320 -0.449615 0.161595 13 1 0 -1.892779 -1.541039 0.141673 14 6 0 -3.008356 0.217909 -0.124526 15 1 0 -3.045347 1.305033 -0.117215 16 1 0 -3.933907 -0.293186 -0.372376 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2152096 1.3272814 1.3069960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18322 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81132 -0.77186 -0.71268 -0.63349 Alpha occ. eigenvalues -- -0.55829 -0.54957 -0.47722 -0.46108 -0.44231 Alpha occ. eigenvalues -- -0.40362 -0.40284 -0.38151 -0.35141 -0.33869 Alpha occ. eigenvalues -- -0.32997 -0.26066 -0.24743 Alpha virt. eigenvalues -- 0.01853 0.02601 0.10947 0.11313 0.12773 Alpha virt. eigenvalues -- 0.14645 0.15079 0.15760 0.18700 0.18725 Alpha virt. eigenvalues -- 0.19158 0.20510 0.24112 0.29704 0.31279 Alpha virt. eigenvalues -- 0.37513 0.37801 0.51112 0.53616 0.54642 Alpha virt. eigenvalues -- 0.55110 0.56898 0.59157 0.62537 0.62959 Alpha virt. eigenvalues -- 0.66086 0.67259 0.70884 0.71106 0.71903 Alpha virt. eigenvalues -- 0.76221 0.79259 0.81440 0.85460 0.87029 Alpha virt. eigenvalues -- 0.90310 0.90672 0.94147 0.95235 0.96397 Alpha virt. eigenvalues -- 0.96975 0.99076 1.00341 1.03516 1.14084 Alpha virt. eigenvalues -- 1.22044 1.23454 1.36527 1.37189 1.41509 Alpha virt. eigenvalues -- 1.61961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999689 0.374879 0.365962 0.648063 -0.045462 -0.038253 2 H 0.374879 0.585063 -0.041584 -0.040178 0.005557 -0.011372 3 H 0.365962 -0.041584 0.581287 -0.026331 -0.007376 0.004762 4 C 0.648063 -0.040178 -0.026331 4.860376 0.370677 0.346881 5 H -0.045462 0.005557 -0.007376 0.370677 0.608994 -0.053846 6 C -0.038253 -0.011372 0.004762 0.346881 -0.053846 5.138979 7 H -0.005180 0.006146 0.000114 -0.044643 0.005019 0.374514 8 H 0.000862 0.000182 -0.000208 -0.036538 -0.002143 0.366609 9 C -0.001164 0.000189 -0.000107 -0.043419 -0.002136 0.303421 10 H 0.000086 0.000016 0.000008 -0.001580 0.003887 -0.041842 11 H 0.001683 0.000071 -0.000053 0.000636 -0.000237 -0.046728 12 C -0.000072 -0.000004 0.000002 0.004858 0.000060 -0.043419 13 H 0.000001 -0.000001 0.000000 0.000060 0.000004 -0.002136 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001164 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000189 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C -0.005180 0.000862 -0.001164 0.000086 0.001683 -0.000072 2 H 0.006146 0.000182 0.000189 0.000016 0.000071 -0.000004 3 H 0.000114 -0.000208 -0.000107 0.000008 -0.000053 0.000002 4 C -0.044643 -0.036538 -0.043419 -0.001580 0.000636 0.004858 5 H 0.005019 -0.002143 -0.002136 0.003887 -0.000237 0.000060 6 C 0.374514 0.366609 0.303421 -0.041842 -0.046728 -0.043419 7 H 0.608794 -0.036545 -0.041842 0.005274 -0.004785 -0.001580 8 H -0.036545 0.606903 -0.046728 -0.004785 0.006204 0.000636 9 C -0.041842 -0.046728 5.138979 0.374514 0.366609 0.346881 10 H 0.005274 -0.004785 0.374514 0.608794 -0.036545 -0.044643 11 H -0.004785 0.006204 0.366609 -0.036545 0.606903 -0.036538 12 C -0.001580 0.000636 0.346881 -0.044643 -0.036538 4.860376 13 H 0.003887 -0.000237 -0.053846 0.005019 -0.002143 0.370677 14 C 0.000086 0.001683 -0.038253 -0.005180 0.000862 0.648063 15 H 0.000016 0.000071 -0.011372 0.006146 0.000182 -0.040178 16 H 0.000008 -0.000053 0.004762 0.000114 -0.000208 -0.026331 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000060 -0.000072 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002136 -0.001164 0.000189 -0.000107 7 H 0.003887 0.000086 0.000016 0.000008 8 H -0.000237 0.001683 0.000071 -0.000053 9 C -0.053846 -0.038253 -0.011372 0.004762 10 H 0.005019 -0.005180 0.006146 0.000114 11 H -0.002143 0.000862 0.000182 -0.000208 12 C 0.370677 0.648063 -0.040178 -0.026331 13 H 0.608994 -0.045462 0.005557 -0.007376 14 C -0.045462 4.999689 0.374879 0.365962 15 H 0.005557 0.374879 0.585063 -0.041584 16 H -0.007376 0.365962 -0.041584 0.581287 Mulliken charges: 1 1 C -0.301095 2 H 0.121036 3 H 0.123524 4 C -0.038785 5 H 0.117001 6 C -0.296487 7 H 0.130718 8 H 0.144087 9 C -0.296487 10 H 0.130718 11 H 0.144087 12 C -0.038785 13 H 0.117001 14 C -0.301095 15 H 0.121036 16 H 0.123524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056534 4 C 0.078216 6 C -0.021682 9 C -0.021682 12 C 0.078216 14 C -0.056534 Electronic spatial extent (au): = 931.2087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5675 YY= -35.9648 ZZ= -40.8038 XY= 0.1173 XZ= 1.1394 YZ= -0.1205 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1221 YY= 2.4806 ZZ= -2.3584 XY= 0.1173 XZ= 1.1394 YZ= -0.1205 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1047.9842 YYYY= -100.6911 ZZZZ= -84.6426 XXXY= 6.7937 XXXZ= 30.0537 YYYX= -0.3111 YYYZ= -1.0297 ZZZX= 2.2924 ZZZY= -1.8226 XXYY= -188.8486 XXZZ= -218.2695 YYZZ= -33.5075 XXYZ= 1.3471 YYXZ= 1.0935 ZZXY= 0.4441 N-N= 2.109903852183D+02 E-N=-9.647205550209D+02 KE= 2.331488430716D+02 Symmetry AG KE= 1.181509038408D+02 Symmetry AU KE= 1.149979392307D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G|C6H10|LMK112|20-Jan-2 015|0||# opt b3lyp/6-31g geom=connectivity integral=grid=ultrafine||He xadiene anti2 1 B3LYP 631G 1||0,1|C,-3.0083560702,0.2179087499,0.12452 5821|H,-3.0453474424,1.3050331594,0.1172146764|H,-3.9339073323,-0.2931 863483,0.3723761819|C,-1.8843204719,-0.4496146102,-0.1615952888|H,-1.8 927788462,-1.5410391153,-0.1416733898|C,-0.5608596315,0.1842952259,-0. 5062159165|H,-0.6702869014,1.2764218547,-0.5491617978|H,-0.238535993,- 0.1414887031,-1.5063609414|C,0.5608596284,-0.1842952289,0.5062159088|H ,0.6702868983,-1.2764218577,0.5491617901|H,0.2385359899,0.1414887,1.50 63609337|C,1.8843204688,0.4496146072,0.1615952811|H,1.8927788432,1.541 0391123,0.1416733821|C,3.0083560672,-0.217908753,-0.1245258287|H,3.045 3474394,-1.3050331624,-0.1172146841|H,3.9339073292,0.2931863452,-0.372 3761896||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5597048|RMSD=2.06 6e-009|RMSF=5.015e-005|Dipole=0.,0.,0.|Quadrupole=-0.0908146,1.8442607 ,-1.7534461,0.0871969,-0.8471327,0.0896147|PG=CI [X(C6H10)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 13:25:00 2015.