Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5040. 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 19-Jan-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lmk112\Desktop\comp 3r tyear]\cope rearrangement\HEXAD IENE OPT2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ 1,5 hexadiene Opt1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.97825 -0.11071 -0.21182 H -3.00932 -1.11832 -0.61786 H -3.89753 0.46312 -0.27104 C -1.86997 0.38667 0.33391 H -1.87189 1.40147 0.73096 C 1.86997 -0.38667 -0.33391 H 1.87189 -1.40147 -0.73096 C 2.97825 0.11071 0.21182 H 3.00932 1.11832 0.61786 H 3.89753 -0.46312 0.27104 C 0.55244 0.34627 -0.42936 H 0.67649 1.38303 -0.09323 H 0.2077 0.37115 -1.47158 C -0.55244 -0.34627 0.42936 H -0.2077 -0.37115 1.47158 H -0.67649 -1.38303 0.09323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 estimate D2E/DX2 ! ! R2 R(1,3) 1.0853 estimate D2E/DX2 ! ! R3 R(1,4) 1.3317 estimate D2E/DX2 ! ! R4 R(4,5) 1.0897 estimate D2E/DX2 ! ! R5 R(4,14) 1.5107 estimate D2E/DX2 ! ! R6 R(6,7) 1.0897 estimate D2E/DX2 ! ! R7 R(6,8) 1.3317 estimate D2E/DX2 ! ! R8 R(6,11) 1.5107 estimate D2E/DX2 ! ! R9 R(8,9) 1.0868 estimate D2E/DX2 ! ! R10 R(8,10) 1.0853 estimate D2E/DX2 ! ! R11 R(11,12) 1.0969 estimate D2E/DX2 ! ! R12 R(11,13) 1.098 estimate D2E/DX2 ! ! R13 R(11,14) 1.5613 estimate D2E/DX2 ! ! R14 R(14,15) 1.098 estimate D2E/DX2 ! ! R15 R(14,16) 1.0969 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.4624 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.5452 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9917 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.713 estimate D2E/DX2 ! ! A5 A(1,4,14) 124.7846 estimate D2E/DX2 ! ! A6 A(5,4,14) 115.4885 estimate D2E/DX2 ! ! A7 A(7,6,8) 119.713 estimate D2E/DX2 ! ! A8 A(7,6,11) 115.4885 estimate D2E/DX2 ! ! A9 A(8,6,11) 124.7846 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.5452 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.9917 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.4624 estimate D2E/DX2 ! ! A13 A(6,11,12) 109.9115 estimate D2E/DX2 ! ! A14 A(6,11,13) 110.1687 estimate D2E/DX2 ! ! A15 A(6,11,14) 111.5444 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.7545 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.312 estimate D2E/DX2 ! ! A18 A(13,11,14) 108.0538 estimate D2E/DX2 ! ! A19 A(4,14,11) 111.5444 estimate D2E/DX2 ! ! A20 A(4,14,15) 110.1687 estimate D2E/DX2 ! ! A21 A(4,14,16) 109.9115 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.0538 estimate D2E/DX2 ! ! A23 A(11,14,16) 109.312 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7545 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9243 estimate D2E/DX2 ! ! D2 D(2,1,4,14) 1.344 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.3855 estimate D2E/DX2 ! ! D4 D(3,1,4,14) -178.9657 estimate D2E/DX2 ! ! D5 D(1,4,14,11) 114.7393 estimate D2E/DX2 ! ! D6 D(1,4,14,15) -125.2628 estimate D2E/DX2 ! ! D7 D(1,4,14,16) -6.6714 estimate D2E/DX2 ! ! D8 D(5,4,14,11) -63.8947 estimate D2E/DX2 ! ! D9 D(5,4,14,15) 56.1032 estimate D2E/DX2 ! ! D10 D(5,4,14,16) 174.6946 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -179.9243 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.3855 estimate D2E/DX2 ! ! D13 D(11,6,8,9) -1.344 estimate D2E/DX2 ! ! D14 D(11,6,8,10) 178.9657 estimate D2E/DX2 ! ! D15 D(7,6,11,12) -174.6946 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -56.1032 estimate D2E/DX2 ! ! D17 D(7,6,11,14) 63.8947 estimate D2E/DX2 ! ! D18 D(8,6,11,12) 6.6714 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 125.2628 estimate D2E/DX2 ! ! D20 D(8,6,11,14) -114.7393 estimate D2E/DX2 ! ! D21 D(6,11,14,4) 180.0 estimate D2E/DX2 ! ! D22 D(6,11,14,15) 58.7637 estimate D2E/DX2 ! ! D23 D(6,11,14,16) -58.2419 estimate D2E/DX2 ! ! D24 D(12,11,14,4) 58.2419 estimate D2E/DX2 ! ! D25 D(12,11,14,15) -62.9944 estimate D2E/DX2 ! ! D26 D(12,11,14,16) 180.0 estimate D2E/DX2 ! ! D27 D(13,11,14,4) -58.7637 estimate D2E/DX2 ! ! D28 D(13,11,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,11,14,16) 62.9944 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.978248 -0.110712 -0.211823 2 1 0 -3.009318 -1.118320 -0.617862 3 1 0 -3.897529 0.463120 -0.271038 4 6 0 -1.869965 0.386669 0.333913 5 1 0 -1.871885 1.401465 0.730955 6 6 0 1.869965 -0.386669 -0.333913 7 1 0 1.871885 -1.401465 -0.730955 8 6 0 2.978248 0.110712 0.211823 9 1 0 3.009318 1.118320 0.617862 10 1 0 3.897529 -0.463120 0.271038 11 6 0 0.552441 0.346265 -0.429363 12 1 0 0.676488 1.383029 -0.093232 13 1 0 0.207696 0.371148 -1.471584 14 6 0 -0.552441 -0.346265 0.429363 15 1 0 -0.207696 -0.371148 1.471584 16 1 0 -0.676488 -1.383029 0.093232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 H 1.085296 1.846661 0.000000 4 C 1.331731 2.113999 2.117269 0.000000 5 H 2.097510 3.076098 2.446981 1.089705 0.000000 6 C 4.857595 4.941998 5.830101 3.876999 4.281683 7 H 5.045724 4.890716 6.080653 4.281683 4.899940 8 C 5.975646 6.168456 6.901714 4.857595 5.045724 9 H 6.168456 6.538620 6.994567 4.941998 4.890716 10 H 6.901714 6.994567 7.868589 5.830101 6.080653 11 C 3.566780 3.855732 4.454319 2.540133 2.887411 12 H 3.949990 4.485215 4.668991 2.767600 2.678400 13 H 3.459686 3.646441 4.278159 2.752587 3.199592 14 C 2.520148 2.780107 3.512162 1.510686 2.210532 15 H 3.252329 3.573952 4.165045 2.152143 2.541695 16 H 2.647631 2.453125 3.730424 2.148056 3.096623 6 7 8 9 10 6 C 0.000000 7 H 1.089705 0.000000 8 C 1.331731 2.097510 0.000000 9 H 2.113999 3.076098 1.086787 0.000000 10 H 2.117269 2.446981 1.085296 1.846661 0.000000 11 C 1.510686 2.210532 2.520148 2.780107 3.512162 12 H 2.148056 3.096623 2.647631 2.453125 3.730424 13 H 2.152143 2.541695 3.252329 3.573952 4.165045 14 C 2.540133 2.887411 3.566780 3.855732 4.454319 15 H 2.752587 3.199592 3.459686 3.646441 4.278159 16 H 2.767600 2.678400 3.949990 4.485215 4.668991 11 12 13 14 15 11 C 0.000000 12 H 1.096928 0.000000 13 H 1.098040 1.772998 0.000000 14 C 1.561337 2.184910 2.169352 0.000000 15 H 2.169352 2.511487 3.063624 1.098040 0.000000 16 H 2.184910 3.084865 2.511487 1.096928 1.772998 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 -2.978248 -0.110712 -0.211823 2 1 0 -3.009318 -1.118320 -0.617862 3 1 0 -3.897529 0.463120 -0.271038 4 6 0 -1.869965 0.386669 0.333913 5 1 0 -1.871885 1.401465 0.730955 6 6 0 1.869965 -0.386669 -0.333913 7 1 0 1.871885 -1.401465 -0.730955 8 6 0 2.978248 0.110712 0.211823 9 1 0 3.009318 1.118320 0.617862 10 1 0 3.897529 -0.463120 0.271038 11 6 0 0.552441 0.346265 -0.429363 12 1 0 0.676488 1.383029 -0.093232 13 1 0 0.207696 0.371148 -1.471584 14 6 0 -0.552441 -0.346265 0.429363 15 1 0 -0.207696 -0.371148 1.471584 16 1 0 -0.676488 -1.383029 0.093232 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6663471 1.3483205 1.3307097 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5992496095 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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(RHF) = -231.690798885 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17779 -11.17758 -11.17298 -11.17277 -11.16369 Alpha occ. eigenvalues -- -11.16369 -1.09468 -1.04864 -0.97107 -0.86361 Alpha occ. eigenvalues -- -0.75832 -0.74954 -0.65469 -0.63368 -0.60914 Alpha occ. eigenvalues -- -0.56292 -0.56185 -0.52489 -0.49547 -0.48012 Alpha occ. eigenvalues -- -0.46465 -0.36953 -0.35008 Alpha virt. eigenvalues -- 0.17878 0.19211 0.27979 0.28223 0.30113 Alpha virt. eigenvalues -- 0.31870 0.33005 0.33853 0.36958 0.37059 Alpha virt. eigenvalues -- 0.37256 0.38776 0.43459 0.51142 0.52572 Alpha virt. eigenvalues -- 0.59877 0.59893 0.86252 0.90745 0.93030 Alpha virt. eigenvalues -- 0.94507 0.98982 0.99829 1.01124 1.01868 Alpha virt. eigenvalues -- 1.09309 1.09973 1.11018 1.11466 1.12241 Alpha virt. eigenvalues -- 1.18309 1.21619 1.26760 1.29487 1.32029 Alpha virt. eigenvalues -- 1.35228 1.35900 1.38144 1.38458 1.41002 Alpha virt. eigenvalues -- 1.41619 1.44754 1.61572 1.65798 1.71361 Alpha virt. eigenvalues -- 1.75427 1.81193 1.97491 2.15146 2.21953 Alpha virt. eigenvalues -- 2.52216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196920 0.397414 0.393449 0.543476 -0.039330 -0.000048 2 H 0.397414 0.471392 -0.021344 -0.053778 0.002146 -0.000001 3 H 0.393449 -0.021344 0.466863 -0.049098 -0.001864 0.000001 4 C 0.543476 -0.053778 -0.049098 5.266813 0.395788 0.004218 5 H -0.039330 0.002146 -0.001864 0.395788 0.461366 -0.000032 6 C -0.000048 -0.000001 0.000001 0.004218 -0.000032 5.266813 7 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.395788 8 C 0.000000 0.000000 0.000000 -0.000048 0.000002 0.543476 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.053778 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.049098 11 C 0.000683 0.000047 -0.000064 -0.079984 -0.000077 0.271399 12 H 0.000167 0.000003 0.000000 -0.000027 0.001384 -0.049288 13 H 0.000890 0.000058 -0.000009 0.001104 0.000202 -0.044845 14 C -0.077737 -0.001631 0.002435 0.271399 -0.040157 -0.079984 15 H 0.000876 0.000051 -0.000053 -0.044845 -0.000503 0.001104 16 H 0.001629 0.002246 0.000055 -0.049288 0.002149 -0.000027 7 8 9 10 11 12 1 C 0.000002 0.000000 0.000000 0.000000 0.000683 0.000167 2 H 0.000000 0.000000 0.000000 0.000000 0.000047 0.000003 3 H 0.000000 0.000000 0.000000 0.000000 -0.000064 0.000000 4 C -0.000032 -0.000048 -0.000001 0.000001 -0.079984 -0.000027 5 H 0.000000 0.000002 0.000000 0.000000 -0.000077 0.001384 6 C 0.395788 0.543476 -0.053778 -0.049098 0.271399 -0.049288 7 H 0.461366 -0.039330 0.002146 -0.001864 -0.040157 0.002149 8 C -0.039330 5.196920 0.397414 0.393449 -0.077737 0.001629 9 H 0.002146 0.397414 0.471392 -0.021344 -0.001631 0.002246 10 H -0.001864 0.393449 -0.021344 0.466863 0.002435 0.000055 11 C -0.040157 -0.077737 -0.001631 0.002435 5.457326 0.390315 12 H 0.002149 0.001629 0.002246 0.000055 0.390315 0.501515 13 H -0.000503 0.000876 0.000051 -0.000053 0.381304 -0.021955 14 C -0.000077 0.000683 0.000047 -0.000064 0.234521 -0.042721 15 H 0.000202 0.000890 0.000058 -0.000009 -0.048789 -0.000989 16 H 0.001384 0.000167 0.000003 0.000000 -0.042721 0.002668 13 14 15 16 1 C 0.000890 -0.077737 0.000876 0.001629 2 H 0.000058 -0.001631 0.000051 0.002246 3 H -0.000009 0.002435 -0.000053 0.000055 4 C 0.001104 0.271399 -0.044845 -0.049288 5 H 0.000202 -0.040157 -0.000503 0.002149 6 C -0.044845 -0.079984 0.001104 -0.000027 7 H -0.000503 -0.000077 0.000202 0.001384 8 C 0.000876 0.000683 0.000890 0.000167 9 H 0.000051 0.000047 0.000058 0.000003 10 H -0.000053 -0.000064 -0.000009 0.000000 11 C 0.381304 0.234521 -0.048789 -0.042721 12 H -0.021955 -0.042721 -0.000989 0.002668 13 H 0.503264 -0.048789 0.003235 -0.000989 14 C -0.048789 5.457326 0.381304 0.390315 15 H 0.003235 0.381304 0.503264 -0.021955 16 H -0.000989 0.390315 -0.021955 0.501515 Mulliken charges: 1 1 C -0.418390 2 H 0.203397 3 H 0.209630 4 C -0.205699 5 H 0.218926 6 C -0.205699 7 H 0.218926 8 C -0.418390 9 H 0.203397 10 H 0.209630 11 C -0.446871 12 H 0.212847 13 H 0.226160 14 C -0.446871 15 H 0.226160 16 H 0.212847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005363 4 C 0.013227 6 C 0.013227 8 C -0.005363 11 C -0.007864 14 C -0.007864 Electronic spatial extent (au): = 920.5931 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= -38.9636 YY= -37.2341 ZZ= -41.3399 XY= -0.5368 XZ= 1.6242 YZ= 2.2360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2156 YY= 1.9452 ZZ= -2.1607 XY= -0.5368 XZ= 1.6242 YZ= 2.2360 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= -1030.7441 YYYY= -96.7116 ZZZZ= -90.5338 XXXY= -11.8175 XXXZ= 34.9048 YYYX= 7.0931 YYYZ= 2.0281 ZZZX= 2.6122 ZZZY= -3.0654 XXYY= -189.2347 XXZZ= -217.8992 YYZZ= -32.2444 XXYZ= 10.8773 YYXZ= 1.0595 ZZXY= 2.7281 N-N= 2.115992496095D+02 E-N=-9.611146487278D+02 KE= 2.309773212802D+02 Symmetry AG KE= 1.169928742074D+02 Symmetry AU KE= 1.139844470728D+02 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 0.009752035 0.003757814 0.004878659 2 1 0.000190802 0.008346367 0.003272520 3 1 0.007831821 -0.004501869 0.000672066 4 6 -0.014629131 0.000664040 -0.005339380 5 1 -0.000618041 -0.008626807 -0.003366931 6 6 0.014629131 -0.000664040 0.005339380 7 1 0.000618041 0.008626807 0.003366931 8 6 -0.009752035 -0.003757814 -0.004878659 9 1 -0.000190802 -0.008346367 -0.003272520 10 1 -0.007831821 0.004501869 -0.000672066 11 6 -0.003537868 0.005962902 -0.003147595 12 1 -0.001187885 -0.007863766 -0.002765560 13 1 0.003158739 -0.000014370 0.007985566 14 6 0.003537868 -0.005962902 0.003147595 15 1 -0.003158739 0.000014370 -0.007985566 16 1 0.001187885 0.007863766 0.002765560 ------------------------------------------------------------------- Cartesian Forces: Max 0.014629131 RMS 0.005870885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021247356 RMS 0.005040633 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00625 0.00625 0.01616 0.01616 Eigenvalues --- 0.02992 0.02992 0.02992 0.02992 0.04183 Eigenvalues --- 0.04183 0.05452 0.05452 0.09101 0.09101 Eigenvalues --- 0.12690 0.12690 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22001 0.22001 0.26709 0.31282 0.31282 Eigenvalues --- 0.33900 0.33900 0.34024 0.34024 0.34847 Eigenvalues --- 0.34847 0.35187 0.35187 0.35362 0.35362 Eigenvalues --- 0.59099 0.59099 RFO step: Lambda=-3.91611147D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02014185 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00003727 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 ClnCor: largest displacement from symmetrization is 5.20D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00897 0.00000 -0.02520 -0.02520 2.02853 R2 2.05091 -0.00905 0.00000 -0.02531 -0.02531 2.02560 R3 2.51661 -0.02125 0.00000 -0.03572 -0.03572 2.48089 R4 2.05924 -0.00926 0.00000 -0.02628 -0.02628 2.03297 R5 2.85478 -0.00239 0.00000 -0.00754 -0.00754 2.84725 R6 2.05924 -0.00926 0.00000 -0.02628 -0.02628 2.03297 R7 2.51661 -0.02125 0.00000 -0.03572 -0.03572 2.48089 R8 2.85478 -0.00239 0.00000 -0.00754 -0.00754 2.84725 R9 2.05373 -0.00897 0.00000 -0.02520 -0.02520 2.02853 R10 2.05091 -0.00905 0.00000 -0.02531 -0.02531 2.02560 R11 2.07289 -0.00841 0.00000 -0.02445 -0.02445 2.04844 R12 2.07500 -0.00857 0.00000 -0.02500 -0.02500 2.05000 R13 2.95050 -0.00466 0.00000 -0.01720 -0.01720 2.93329 R14 2.07500 -0.00857 0.00000 -0.02500 -0.02500 2.05000 R15 2.07289 -0.00841 0.00000 -0.02445 -0.02445 2.04844 A1 2.03265 0.00020 0.00000 0.00120 0.00120 2.03385 A2 2.12136 0.00037 0.00000 0.00228 0.00228 2.12365 A3 2.12916 -0.00057 0.00000 -0.00347 -0.00348 2.12568 A4 2.08939 -0.00048 0.00000 -0.00309 -0.00310 2.08629 A5 2.17790 -0.00030 0.00000 -0.00131 -0.00131 2.17659 A6 2.01565 0.00078 0.00000 0.00455 0.00454 2.02019 A7 2.08939 -0.00048 0.00000 -0.00309 -0.00310 2.08629 A8 2.01565 0.00078 0.00000 0.00455 0.00454 2.02019 A9 2.17790 -0.00030 0.00000 -0.00131 -0.00131 2.17659 A10 2.12136 0.00037 0.00000 0.00228 0.00228 2.12365 A11 2.12916 -0.00057 0.00000 -0.00347 -0.00348 2.12568 A12 2.03265 0.00020 0.00000 0.00120 0.00120 2.03385 A13 1.91832 0.00053 0.00000 0.00308 0.00308 1.92140 A14 1.92281 -0.00009 0.00000 -0.00234 -0.00233 1.92048 A15 1.94682 -0.00099 0.00000 -0.00437 -0.00437 1.94245 A16 1.88067 -0.00028 0.00000 -0.00145 -0.00145 1.87922 A17 1.90785 0.00013 0.00000 0.00056 0.00056 1.90842 A18 1.88589 0.00073 0.00000 0.00462 0.00461 1.89051 A19 1.94682 -0.00099 0.00000 -0.00437 -0.00437 1.94245 A20 1.92281 -0.00009 0.00000 -0.00234 -0.00233 1.92048 A21 1.91832 0.00053 0.00000 0.00308 0.00308 1.92140 A22 1.88589 0.00073 0.00000 0.00462 0.00461 1.89051 A23 1.90785 0.00013 0.00000 0.00056 0.00056 1.90842 A24 1.88067 -0.00028 0.00000 -0.00145 -0.00145 1.87922 D1 3.14027 0.00003 0.00000 0.00223 0.00223 -3.14069 D2 0.02346 -0.00014 0.00000 -0.00543 -0.00542 0.01803 D3 -0.00673 0.00007 0.00000 0.00352 0.00351 -0.00322 D4 -3.12354 -0.00009 0.00000 -0.00415 -0.00414 -3.12768 D5 2.00258 -0.00005 0.00000 0.00253 0.00253 2.00511 D6 -2.18625 0.00016 0.00000 0.00393 0.00394 -2.18231 D7 -0.11644 0.00008 0.00000 0.00262 0.00262 -0.11381 D8 -1.11517 -0.00019 0.00000 -0.00475 -0.00476 -1.11994 D9 0.97919 0.00002 0.00000 -0.00336 -0.00336 0.97583 D10 3.04900 -0.00006 0.00000 -0.00467 -0.00467 3.04433 D11 -3.14027 -0.00003 0.00000 -0.00223 -0.00223 3.14069 D12 0.00673 -0.00007 0.00000 -0.00352 -0.00351 0.00322 D13 -0.02346 0.00014 0.00000 0.00543 0.00542 -0.01803 D14 3.12354 0.00009 0.00000 0.00415 0.00414 3.12768 D15 -3.04900 0.00006 0.00000 0.00467 0.00467 -3.04433 D16 -0.97919 -0.00002 0.00000 0.00336 0.00336 -0.97583 D17 1.11517 0.00019 0.00000 0.00475 0.00476 1.11994 D18 0.11644 -0.00008 0.00000 -0.00262 -0.00262 0.11381 D19 2.18625 -0.00016 0.00000 -0.00393 -0.00394 2.18231 D20 -2.00258 0.00005 0.00000 -0.00253 -0.00253 -2.00511 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.02562 0.00025 0.00000 0.00257 0.00257 1.02819 D23 -1.01651 0.00011 0.00000 0.00140 0.00140 -1.01511 D24 1.01651 -0.00011 0.00000 -0.00140 -0.00140 1.01511 D25 -1.09946 0.00014 0.00000 0.00117 0.00117 -1.09829 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.02562 -0.00025 0.00000 -0.00257 -0.00257 -1.02819 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.09946 -0.00014 0.00000 -0.00117 -0.00117 1.09829 Item Value Threshold Converged? Maximum Force 0.021247 0.000450 NO RMS Force 0.005041 0.000300 NO Maximum Displacement 0.069410 0.001800 NO RMS Displacement 0.020142 0.001200 NO Predicted change in Energy=-1.977400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953162 -0.107710 -0.208331 2 1 0 -2.983713 -1.102365 -0.610856 3 1 0 -3.860799 0.459726 -0.264743 4 6 0 -1.861489 0.385320 0.328972 5 1 0 -1.869686 1.386399 0.722825 6 6 0 1.861489 -0.385320 -0.328972 7 1 0 1.869686 -1.386399 -0.722825 8 6 0 2.953162 0.107710 0.208331 9 1 0 2.983713 1.102365 0.610856 10 1 0 3.860799 -0.459726 0.264743 11 6 0 0.547836 0.345982 -0.427234 12 1 0 0.666898 1.371381 -0.096453 13 1 0 0.211807 0.369525 -1.458422 14 6 0 -0.547836 -0.345982 0.427234 15 1 0 -0.211807 -0.369525 1.458422 16 1 0 -0.666898 -1.371381 0.096453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073451 0.000000 3 H 1.071900 1.824610 0.000000 4 C 1.312831 2.087072 2.086929 0.000000 5 H 2.067204 3.035408 2.408016 1.075800 0.000000 6 C 4.824157 4.906077 5.784704 3.858411 4.262268 7 H 5.015936 4.862992 6.037920 4.262268 4.874548 8 C 5.924921 6.114069 6.839428 4.824157 5.015936 9 H 6.114069 6.477930 6.930151 4.906077 4.862992 10 H 6.839428 6.930151 7.794153 5.784704 6.037920 11 C 3.537053 3.821421 4.413094 2.525518 2.872197 12 H 3.912169 4.439706 4.621631 2.747006 2.665652 13 H 3.436206 3.618863 4.244894 2.737440 3.181899 14 C 2.499262 2.753768 3.479040 1.506699 2.199046 15 H 3.218951 3.535877 4.119721 2.137031 2.524468 16 H 2.629974 2.437270 3.699245 2.137080 3.073173 6 7 8 9 10 6 C 0.000000 7 H 1.075800 0.000000 8 C 1.312831 2.067204 0.000000 9 H 2.087072 3.035408 1.073451 0.000000 10 H 2.086929 2.408016 1.071900 1.824610 0.000000 11 C 1.506699 2.199046 2.499262 2.753768 3.479040 12 H 2.137080 3.073173 2.629974 2.437270 3.699245 13 H 2.137031 2.524468 3.218951 3.535877 4.119721 14 C 2.525518 2.872197 3.537053 3.821421 4.413094 15 H 2.737440 3.181899 3.436206 3.618863 4.244894 16 H 2.747006 2.665652 3.912169 4.439706 4.621631 11 12 13 14 15 11 C 0.000000 12 H 1.083990 0.000000 13 H 1.084813 1.750937 0.000000 14 C 1.552232 2.167755 2.155158 0.000000 15 H 2.155158 2.494095 3.038687 1.084813 0.000000 16 H 2.167755 3.055972 2.494095 1.083990 1.750937 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 -2.953162 -0.107710 -0.208331 2 1 0 -2.983713 -1.102365 -0.610856 3 1 0 -3.860799 0.459726 -0.264743 4 6 0 -1.861489 0.385320 0.328972 5 1 0 -1.869686 1.386399 0.722825 6 6 0 1.861489 -0.385320 -0.328972 7 1 0 1.869686 -1.386399 -0.722825 8 6 0 2.953162 0.107710 0.208331 9 1 0 2.983713 1.102365 0.610856 10 1 0 3.860799 -0.459726 0.264743 11 6 0 0.547836 0.345982 -0.427234 12 1 0 0.666898 1.371381 -0.096453 13 1 0 0.211807 0.369525 -1.458422 14 6 0 -0.547836 -0.345982 0.427234 15 1 0 -0.211807 -0.369525 1.458422 16 1 0 -0.666898 -1.371381 0.096453 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9474089 1.3685854 1.3511465 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4284572752 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.43D-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\HEXADIENE OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000012 0.000124 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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(RHF) = -231.692476992 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0016 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 -0.002583989 -0.001368865 -0.001333350 2 1 -0.000549746 -0.000791446 -0.000483977 3 1 -0.001133166 0.000266767 -0.000319632 4 6 0.002203477 0.001050135 0.001519750 5 1 0.000575629 0.000772209 0.000456793 6 6 -0.002203477 -0.001050135 -0.001519750 7 1 -0.000575629 -0.000772209 -0.000456793 8 6 0.002583989 0.001368865 0.001333350 9 1 0.000549746 0.000791446 0.000483977 10 1 0.001133166 -0.000266767 0.000319632 11 6 -0.000938605 -0.000390513 -0.000021330 12 1 0.000331380 0.000490409 0.000176530 13 1 -0.000160887 -0.000036634 -0.000566047 14 6 0.000938605 0.000390513 0.000021330 15 1 0.000160887 0.000036634 0.000566047 16 1 -0.000331380 -0.000490409 -0.000176530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583989 RMS 0.001002413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005133817 RMS 0.001001730 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.68D-03 DEPred=-1.98D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 5.0454D-01 2.9808D-01 Trust test= 8.49D-01 RLast= 9.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00625 0.00625 0.01612 0.01613 Eigenvalues --- 0.02992 0.02992 0.02992 0.02992 0.04203 Eigenvalues --- 0.04203 0.05449 0.05449 0.09065 0.09072 Eigenvalues --- 0.12667 0.12677 0.15970 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16063 0.21954 0.21969 Eigenvalues --- 0.22000 0.22023 0.26772 0.31276 0.31282 Eigenvalues --- 0.33874 0.33900 0.33996 0.34024 0.34847 Eigenvalues --- 0.34906 0.35187 0.35237 0.35362 0.35992 Eigenvalues --- 0.59099 0.67433 RFO step: Lambda=-3.75999899D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13278. Iteration 1 RMS(Cart)= 0.00501446 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00093 0.00335 -0.00149 0.00185 2.03038 R2 2.02560 0.00112 0.00336 -0.00106 0.00230 2.02790 R3 2.48089 0.00513 0.00474 0.00228 0.00703 2.48792 R4 2.03297 0.00088 0.00349 -0.00176 0.00173 2.03470 R5 2.84725 0.00127 0.00100 0.00239 0.00339 2.85064 R6 2.03297 0.00088 0.00349 -0.00176 0.00173 2.03470 R7 2.48089 0.00513 0.00474 0.00228 0.00703 2.48792 R8 2.84725 0.00127 0.00100 0.00239 0.00339 2.85064 R9 2.02853 0.00093 0.00335 -0.00149 0.00185 2.03038 R10 2.02560 0.00112 0.00336 -0.00106 0.00230 2.02790 R11 2.04844 0.00055 0.00325 -0.00227 0.00098 2.04942 R12 2.05000 0.00059 0.00332 -0.00226 0.00106 2.05106 R13 2.93329 0.00071 0.00228 -0.00034 0.00195 2.93524 R14 2.05000 0.00059 0.00332 -0.00226 0.00106 2.05106 R15 2.04844 0.00055 0.00325 -0.00227 0.00098 2.04942 A1 2.03385 -0.00067 -0.00016 -0.00346 -0.00362 2.03023 A2 2.12365 0.00043 -0.00030 0.00271 0.00240 2.12605 A3 2.12568 0.00024 0.00046 0.00076 0.00122 2.12690 A4 2.08629 0.00033 0.00041 0.00168 0.00209 2.08837 A5 2.17659 0.00057 0.00017 0.00202 0.00220 2.17879 A6 2.02019 -0.00089 -0.00060 -0.00370 -0.00431 2.01589 A7 2.08629 0.00033 0.00041 0.00168 0.00209 2.08837 A8 2.02019 -0.00089 -0.00060 -0.00370 -0.00431 2.01589 A9 2.17659 0.00057 0.00017 0.00202 0.00220 2.17879 A10 2.12365 0.00043 -0.00030 0.00271 0.00240 2.12605 A11 2.12568 0.00024 0.00046 0.00076 0.00122 2.12690 A12 2.03385 -0.00067 -0.00016 -0.00346 -0.00362 2.03023 A13 1.92140 -0.00034 -0.00041 -0.00192 -0.00233 1.91908 A14 1.92048 -0.00011 0.00031 -0.00080 -0.00049 1.91999 A15 1.94245 0.00045 0.00058 0.00114 0.00172 1.94417 A16 1.87922 0.00009 0.00019 0.00007 0.00026 1.87948 A17 1.90842 0.00004 -0.00007 0.00083 0.00075 1.90917 A18 1.89051 -0.00014 -0.00061 0.00070 0.00008 1.89059 A19 1.94245 0.00045 0.00058 0.00114 0.00172 1.94417 A20 1.92048 -0.00011 0.00031 -0.00080 -0.00049 1.91999 A21 1.92140 -0.00034 -0.00041 -0.00192 -0.00233 1.91908 A22 1.89051 -0.00014 -0.00061 0.00070 0.00008 1.89059 A23 1.90842 0.00004 -0.00007 0.00083 0.00075 1.90917 A24 1.87922 0.00009 0.00019 0.00007 0.00026 1.87948 D1 -3.14069 -0.00003 -0.00030 -0.00052 -0.00082 -3.14151 D2 0.01803 0.00003 0.00072 -0.00025 0.00047 0.01851 D3 -0.00322 0.00003 -0.00047 0.00144 0.00097 -0.00225 D4 -3.12768 0.00008 0.00055 0.00172 0.00227 -3.12542 D5 2.00511 -0.00001 -0.00034 -0.00202 -0.00235 2.00275 D6 -2.18231 0.00004 -0.00052 -0.00094 -0.00146 -2.18377 D7 -0.11381 -0.00013 -0.00035 -0.00252 -0.00286 -0.11668 D8 -1.11994 0.00004 0.00063 -0.00179 -0.00116 -1.12110 D9 0.97583 0.00008 0.00045 -0.00071 -0.00027 0.97556 D10 3.04433 -0.00008 0.00062 -0.00229 -0.00167 3.04265 D11 3.14069 0.00003 0.00030 0.00052 0.00082 3.14151 D12 0.00322 -0.00003 0.00047 -0.00144 -0.00097 0.00225 D13 -0.01803 -0.00003 -0.00072 0.00025 -0.00047 -0.01851 D14 3.12768 -0.00008 -0.00055 -0.00172 -0.00227 3.12542 D15 -3.04433 0.00008 -0.00062 0.00229 0.00167 -3.04265 D16 -0.97583 -0.00008 -0.00045 0.00071 0.00027 -0.97556 D17 1.11994 -0.00004 -0.00063 0.00179 0.00116 1.12110 D18 0.11381 0.00013 0.00035 0.00252 0.00286 0.11668 D19 2.18231 -0.00004 0.00052 0.00094 0.00146 2.18377 D20 -2.00511 0.00001 0.00034 0.00202 0.00235 -2.00275 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.02819 -0.00005 -0.00034 -0.00018 -0.00052 1.02767 D23 -1.01511 -0.00011 -0.00019 -0.00111 -0.00129 -1.01640 D24 1.01511 0.00011 0.00019 0.00111 0.00129 1.01640 D25 -1.09829 0.00005 -0.00016 0.00093 0.00077 -1.09751 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.02819 0.00005 0.00034 0.00018 0.00052 -1.02767 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.09829 -0.00005 0.00016 -0.00093 -0.00077 1.09751 Item Value Threshold Converged? Maximum Force 0.005134 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.018574 0.001800 NO RMS Displacement 0.005017 0.001200 NO Predicted change in Energy=-6.143398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.959806 -0.108741 -0.208926 2 1 0 -2.993542 -1.103485 -0.613587 3 1 0 -3.868338 0.459451 -0.266430 4 6 0 -1.864568 0.384500 0.330024 5 1 0 -1.869721 1.386037 0.725266 6 6 0 1.864568 -0.384500 -0.330024 7 1 0 1.869721 -1.386037 -0.725266 8 6 0 2.959806 0.108741 0.208926 9 1 0 2.993542 1.103485 0.613587 10 1 0 3.868338 -0.459451 0.266430 11 6 0 0.548182 0.345619 -0.428019 12 1 0 0.668645 1.371764 -0.098361 13 1 0 0.211886 0.368047 -1.459734 14 6 0 -0.548182 -0.345619 0.428019 15 1 0 -0.211886 -0.368047 1.459734 16 1 0 -0.668645 -1.371764 0.098361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074432 0.000000 3 H 1.073117 1.824433 0.000000 4 C 1.316549 2.092626 2.092001 0.000000 5 H 2.072526 3.041910 2.415883 1.076717 0.000000 6 C 4.833766 4.919205 5.795041 3.864385 4.265366 7 H 5.022193 4.872744 6.044971 4.265366 4.875639 8 C 5.938325 6.130936 6.853650 4.833766 5.022193 9 H 6.130936 6.497834 6.947993 4.919205 4.872744 10 H 6.853650 6.947993 7.809256 5.795041 6.044971 11 C 3.544069 3.831206 4.420940 2.529328 2.873811 12 H 3.920431 4.450160 4.630851 2.752339 2.668683 13 H 3.442597 3.627139 4.252123 2.741380 3.184904 14 C 2.505542 2.763890 3.486235 1.508493 2.198512 15 H 3.225327 3.546427 4.127231 2.138675 2.522830 16 H 2.634211 2.446219 3.704653 2.137372 3.072630 6 7 8 9 10 6 C 0.000000 7 H 1.076717 0.000000 8 C 1.316549 2.072526 0.000000 9 H 2.092626 3.041910 1.074432 0.000000 10 H 2.092001 2.415883 1.073117 1.824433 0.000000 11 C 1.508493 2.198512 2.505542 2.763890 3.486235 12 H 2.137372 3.072630 2.634211 2.446219 3.704653 13 H 2.138675 2.522830 3.225327 3.546427 4.127231 14 C 2.529328 2.873811 3.544069 3.831206 4.420940 15 H 2.741380 3.184904 3.442597 3.627139 4.252123 16 H 2.752339 2.668683 3.920431 4.450160 4.630851 11 12 13 14 15 11 C 0.000000 12 H 1.084508 0.000000 13 H 1.085373 1.751974 0.000000 14 C 1.553263 2.169596 2.156533 0.000000 15 H 2.156533 2.495984 3.040512 1.085373 0.000000 16 H 2.169596 3.058429 2.495984 1.084508 1.751974 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 -2.959806 -0.108741 -0.208926 2 1 0 -2.993542 -1.103485 -0.613587 3 1 0 -3.868338 0.459451 -0.266430 4 6 0 -1.864568 0.384500 0.330024 5 1 0 -1.869721 1.386037 0.725266 6 6 0 1.864568 -0.384500 -0.330024 7 1 0 1.869721 -1.386037 -0.725266 8 6 0 2.959806 0.108741 0.208926 9 1 0 2.993542 1.103485 0.613587 10 1 0 3.868338 -0.459451 0.266430 11 6 0 0.548182 0.345619 -0.428019 12 1 0 0.668645 1.371764 -0.098361 13 1 0 0.211886 0.368047 -1.459734 14 6 0 -0.548182 -0.345619 0.428019 15 1 0 -0.211886 -0.368047 1.459734 16 1 0 -0.668645 -1.371764 0.098361 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9201922 1.3630473 1.3458193 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0768439257 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-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\HEXADIENE OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000021 -0.000108 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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(RHF) = -231.692533832 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0018 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 0.000681311 0.000217183 0.000190543 2 1 -0.000021638 -0.000157526 -0.000049165 3 1 -0.000165049 0.000083511 0.000033276 4 6 -0.000536354 -0.000091621 -0.000223346 5 1 -0.000005272 0.000164856 0.000051789 6 6 0.000536354 0.000091621 0.000223346 7 1 0.000005272 -0.000164856 -0.000051789 8 6 -0.000681311 -0.000217183 -0.000190543 9 1 0.000021638 0.000157526 0.000049165 10 1 0.000165049 -0.000083511 -0.000033276 11 6 -0.000314854 0.000139666 0.000119580 12 1 0.000004101 0.000190363 0.000078413 13 1 0.000005955 -0.000059996 -0.000152658 14 6 0.000314854 -0.000139666 -0.000119580 15 1 -0.000005955 0.000059996 0.000152658 16 1 -0.000004101 -0.000190363 -0.000078413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681311 RMS 0.000222561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536612 RMS 0.000128383 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 1 2 3 DE= -5.68D-05 DEPred=-6.14D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.0454D-01 5.4244D-02 Trust test= 9.25D-01 RLast= 1.81D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00623 0.00625 0.01615 0.01619 Eigenvalues --- 0.02992 0.02992 0.02992 0.03005 0.04194 Eigenvalues --- 0.04204 0.05438 0.05444 0.09060 0.09091 Eigenvalues --- 0.12677 0.12721 0.15797 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16056 0.21948 0.21957 Eigenvalues --- 0.22000 0.22559 0.26910 0.30853 0.31282 Eigenvalues --- 0.33761 0.33900 0.33970 0.34024 0.34820 Eigenvalues --- 0.34847 0.35176 0.35187 0.35351 0.35362 Eigenvalues --- 0.59099 0.74919 RFO step: Lambda=-2.75320678D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.04976. Iteration 1 RMS(Cart)= 0.00067734 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 8.94D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03038 0.00017 -0.00009 0.00060 0.00051 2.03089 R2 2.02790 0.00018 -0.00011 0.00068 0.00057 2.02846 R3 2.48792 -0.00054 -0.00035 -0.00031 -0.00066 2.48726 R4 2.03470 0.00017 -0.00009 0.00062 0.00053 2.03523 R5 2.85064 0.00015 -0.00017 0.00069 0.00053 2.85116 R6 2.03470 0.00017 -0.00009 0.00062 0.00053 2.03523 R7 2.48792 -0.00054 -0.00035 -0.00031 -0.00066 2.48726 R8 2.85064 0.00015 -0.00017 0.00069 0.00053 2.85116 R9 2.03038 0.00017 -0.00009 0.00060 0.00051 2.03089 R10 2.02790 0.00018 -0.00011 0.00068 0.00057 2.02846 R11 2.04942 0.00020 -0.00005 0.00066 0.00061 2.05004 R12 2.05106 0.00014 -0.00005 0.00050 0.00045 2.05150 R13 2.93524 -0.00018 -0.00010 -0.00048 -0.00057 2.93467 R14 2.05106 0.00014 -0.00005 0.00050 0.00045 2.05150 R15 2.04942 0.00020 -0.00005 0.00066 0.00061 2.05004 A1 2.03023 -0.00001 0.00018 -0.00030 -0.00012 2.03012 A2 2.12605 0.00002 -0.00012 0.00028 0.00016 2.12621 A3 2.12690 -0.00001 -0.00006 0.00001 -0.00005 2.12685 A4 2.08837 0.00005 -0.00010 0.00036 0.00026 2.08863 A5 2.17879 -0.00012 -0.00011 -0.00034 -0.00045 2.17834 A6 2.01589 0.00007 0.00021 -0.00002 0.00019 2.01608 A7 2.08837 0.00005 -0.00010 0.00036 0.00026 2.08863 A8 2.01589 0.00007 0.00021 -0.00002 0.00019 2.01608 A9 2.17879 -0.00012 -0.00011 -0.00034 -0.00045 2.17834 A10 2.12605 0.00002 -0.00012 0.00028 0.00016 2.12621 A11 2.12690 -0.00001 -0.00006 0.00001 -0.00005 2.12685 A12 2.03023 -0.00001 0.00018 -0.00030 -0.00012 2.03012 A13 1.91908 0.00009 0.00012 0.00038 0.00049 1.91957 A14 1.91999 -0.00001 0.00002 -0.00057 -0.00054 1.91944 A15 1.94417 -0.00018 -0.00009 -0.00079 -0.00088 1.94329 A16 1.87948 0.00000 -0.00001 0.00053 0.00051 1.88000 A17 1.90917 0.00003 -0.00004 0.00027 0.00023 1.90940 A18 1.89059 0.00008 0.00000 0.00023 0.00022 1.89081 A19 1.94417 -0.00018 -0.00009 -0.00079 -0.00088 1.94329 A20 1.91999 -0.00001 0.00002 -0.00057 -0.00054 1.91944 A21 1.91908 0.00009 0.00012 0.00038 0.00049 1.91957 A22 1.89059 0.00008 0.00000 0.00023 0.00022 1.89081 A23 1.90917 0.00003 -0.00004 0.00027 0.00023 1.90940 A24 1.87948 0.00000 -0.00001 0.00053 0.00051 1.88000 D1 -3.14151 0.00001 0.00004 0.00036 0.00040 -3.14111 D2 0.01851 0.00002 -0.00002 0.00060 0.00058 0.01908 D3 -0.00225 -0.00004 -0.00005 -0.00125 -0.00130 -0.00355 D4 -3.12542 -0.00004 -0.00011 -0.00101 -0.00113 -3.12654 D5 2.00275 0.00000 0.00012 -0.00038 -0.00027 2.00249 D6 -2.18377 -0.00003 0.00007 -0.00099 -0.00091 -2.18469 D7 -0.11668 0.00002 0.00014 -0.00045 -0.00031 -0.11699 D8 -1.12110 0.00000 0.00006 -0.00016 -0.00010 -1.12120 D9 0.97556 -0.00002 0.00001 -0.00076 -0.00075 0.97481 D10 3.04265 0.00002 0.00008 -0.00023 -0.00015 3.04251 D11 3.14151 -0.00001 -0.00004 -0.00036 -0.00040 3.14111 D12 0.00225 0.00004 0.00005 0.00125 0.00130 0.00355 D13 -0.01851 -0.00002 0.00002 -0.00060 -0.00058 -0.01908 D14 3.12542 0.00004 0.00011 0.00101 0.00113 3.12654 D15 -3.04265 -0.00002 -0.00008 0.00023 0.00015 -3.04251 D16 -0.97556 0.00002 -0.00001 0.00076 0.00075 -0.97481 D17 1.12110 0.00000 -0.00006 0.00016 0.00010 1.12120 D18 0.11668 -0.00002 -0.00014 0.00045 0.00031 0.11699 D19 2.18377 0.00003 -0.00007 0.00099 0.00091 2.18469 D20 -2.00275 0.00000 -0.00012 0.00038 0.00027 -2.00249 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.02767 0.00007 0.00003 0.00105 0.00107 1.02875 D23 -1.01640 0.00001 0.00006 0.00014 0.00020 -1.01620 D24 1.01640 -0.00001 -0.00006 -0.00014 -0.00020 1.01620 D25 -1.09751 0.00006 -0.00004 0.00091 0.00087 -1.09665 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.02767 -0.00007 -0.00003 -0.00105 -0.00107 -1.02875 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.09751 -0.00006 0.00004 -0.00091 -0.00087 1.09665 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-1.532501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958850 -0.108454 -0.209303 2 1 0 -2.992614 -1.103532 -0.613858 3 1 0 -3.867958 0.459453 -0.266103 4 6 0 -1.864172 0.384706 0.330013 5 1 0 -1.869309 1.386454 0.725491 6 6 0 1.864172 -0.384706 -0.330013 7 1 0 1.869309 -1.386454 -0.725491 8 6 0 2.958850 0.108454 0.209303 9 1 0 2.992614 1.103532 0.613858 10 1 0 3.867958 -0.459453 0.266103 11 6 0 0.547750 0.345916 -0.428056 12 1 0 0.667996 1.372408 -0.098331 13 1 0 0.211623 0.367671 -1.460089 14 6 0 -0.547750 -0.345916 0.428056 15 1 0 -0.211623 -0.367671 1.460089 16 1 0 -0.667996 -1.372408 0.098331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074702 0.000000 3 H 1.073416 1.824851 0.000000 4 C 1.316202 2.092636 2.091913 0.000000 5 H 2.072604 3.042318 2.416028 1.076999 0.000000 6 C 4.832435 4.917891 5.794308 3.863701 4.264971 7 H 5.021040 4.871427 6.044389 4.264971 4.875615 8 C 5.936451 6.129145 6.852336 4.832435 5.021040 9 H 6.129145 6.496258 6.946698 4.917891 4.871427 10 H 6.852336 6.946698 7.808459 5.794308 6.044389 11 C 3.542675 3.830091 4.420136 2.528546 2.873250 12 H 3.919091 4.449282 4.629958 2.751528 2.667732 13 H 3.441374 3.625973 4.251706 2.741109 3.185114 14 C 2.505198 2.763499 3.486296 1.508771 2.199111 15 H 3.225107 3.546358 4.127064 2.138706 2.522798 16 H 2.634432 2.446090 3.705170 2.138216 3.073728 6 7 8 9 10 6 C 0.000000 7 H 1.076999 0.000000 8 C 1.316202 2.072604 0.000000 9 H 2.092636 3.042318 1.074702 0.000000 10 H 2.091913 2.416028 1.073416 1.824851 0.000000 11 C 1.508771 2.199111 2.505198 2.763499 3.486296 12 H 2.138216 3.073728 2.634432 2.446090 3.705170 13 H 2.138706 2.522798 3.225107 3.546358 4.127064 14 C 2.528546 2.873250 3.542675 3.830091 4.420136 15 H 2.741109 3.185114 3.441374 3.625973 4.251706 16 H 2.751528 2.667732 3.919091 4.449282 4.629958 11 12 13 14 15 11 C 0.000000 12 H 1.084833 0.000000 13 H 1.085608 1.752756 0.000000 14 C 1.552959 2.169738 2.156605 0.000000 15 H 2.156605 2.496053 3.040938 1.085608 0.000000 16 H 2.169738 3.059014 2.496053 1.084833 1.752756 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 -2.958850 -0.108454 -0.209303 2 1 0 -2.992614 -1.103532 -0.613858 3 1 0 -3.867958 0.459453 -0.266103 4 6 0 -1.864172 0.384706 0.330013 5 1 0 -1.869309 1.386454 0.725491 6 6 0 1.864172 -0.384706 -0.330013 7 1 0 1.869309 -1.386454 -0.725491 8 6 0 2.958850 0.108454 0.209303 9 1 0 2.992614 1.103532 0.613858 10 1 0 3.867958 -0.459453 0.266103 11 6 0 0.547750 0.345916 -0.428056 12 1 0 0.667996 1.372408 -0.098331 13 1 0 0.211623 0.367671 -1.460089 14 6 0 -0.547750 -0.345916 0.428056 15 1 0 -0.211623 -0.367671 1.460089 16 1 0 -0.667996 -1.372408 0.098331 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9102964 1.3637693 1.3465097 Standard basis: 3-21G (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, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0919525479 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-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\HEXADIENE OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 0.000024 0.000022 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (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(RHF) = -231.692535188 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0018 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 0.000019601 0.000007318 0.000061844 2 1 -0.000002886 0.000042691 0.000002083 3 1 0.000025649 -0.000020294 -0.000031733 4 6 -0.000126184 0.000001943 -0.000017278 5 1 0.000016178 -0.000046868 -0.000009773 6 6 0.000126184 -0.000001943 0.000017278 7 1 -0.000016178 0.000046868 0.000009773 8 6 -0.000019601 -0.000007318 -0.000061844 9 1 0.000002886 -0.000042691 -0.000002083 10 1 -0.000025649 0.000020294 0.000031733 11 6 -0.000085958 0.000009177 -0.000004450 12 1 0.000014921 -0.000054195 -0.000018950 13 1 0.000014542 0.000004383 0.000028911 14 6 0.000085958 -0.000009177 0.000004450 15 1 -0.000014542 -0.000004383 -0.000028911 16 1 -0.000014921 0.000054195 0.000018950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126184 RMS 0.000040327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059559 RMS 0.000024953 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.36D-06 DEPred=-1.53D-06 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-03 DXNew= 5.0454D-01 1.4289D-02 Trust test= 8.85D-01 RLast= 4.76D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00617 0.00625 0.01613 0.01615 Eigenvalues --- 0.02992 0.02992 0.02992 0.03207 0.04200 Eigenvalues --- 0.04281 0.05421 0.05445 0.08971 0.09083 Eigenvalues --- 0.12672 0.12753 0.15391 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.21949 0.21957 Eigenvalues --- 0.22000 0.23476 0.26649 0.29469 0.31282 Eigenvalues --- 0.33883 0.33900 0.34024 0.34384 0.34847 Eigenvalues --- 0.35003 0.35187 0.35266 0.35362 0.38747 Eigenvalues --- 0.59099 0.71702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.26725930D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89649 0.10351 Iteration 1 RMS(Cart)= 0.00031669 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03089 -0.00004 -0.00005 -0.00002 -0.00007 2.03082 R2 2.02846 -0.00003 -0.00006 0.00001 -0.00004 2.02842 R3 2.48726 -0.00006 0.00007 -0.00019 -0.00013 2.48714 R4 2.03523 -0.00005 -0.00006 -0.00004 -0.00009 2.03514 R5 2.85116 0.00005 -0.00005 0.00024 0.00019 2.85135 R6 2.03523 -0.00005 -0.00006 -0.00004 -0.00009 2.03514 R7 2.48726 -0.00006 0.00007 -0.00019 -0.00013 2.48714 R8 2.85116 0.00005 -0.00005 0.00024 0.00019 2.85135 R9 2.03089 -0.00004 -0.00005 -0.00002 -0.00007 2.03082 R10 2.02846 -0.00003 -0.00006 0.00001 -0.00004 2.02842 R11 2.05004 -0.00006 -0.00006 -0.00005 -0.00011 2.04993 R12 2.05150 -0.00003 -0.00005 -0.00002 -0.00006 2.05144 R13 2.93467 0.00000 0.00006 -0.00011 -0.00005 2.93462 R14 2.05150 -0.00003 -0.00005 -0.00002 -0.00006 2.05144 R15 2.05004 -0.00006 -0.00006 -0.00005 -0.00011 2.04993 A1 2.03012 -0.00002 0.00001 -0.00013 -0.00012 2.03000 A2 2.12621 0.00000 -0.00002 0.00003 0.00001 2.12623 A3 2.12685 0.00002 0.00001 0.00010 0.00011 2.12696 A4 2.08863 0.00001 -0.00003 0.00011 0.00009 2.08872 A5 2.17834 0.00002 0.00005 -0.00001 0.00004 2.17838 A6 2.01608 -0.00003 -0.00002 -0.00011 -0.00013 2.01595 A7 2.08863 0.00001 -0.00003 0.00011 0.00009 2.08872 A8 2.01608 -0.00003 -0.00002 -0.00011 -0.00013 2.01595 A9 2.17834 0.00002 0.00005 -0.00001 0.00004 2.17838 A10 2.12621 0.00000 -0.00002 0.00003 0.00001 2.12623 A11 2.12685 0.00002 0.00001 0.00010 0.00011 2.12696 A12 2.03012 -0.00002 0.00001 -0.00013 -0.00012 2.03000 A13 1.91957 -0.00003 -0.00005 -0.00016 -0.00021 1.91936 A14 1.91944 -0.00001 0.00006 -0.00009 -0.00003 1.91941 A15 1.94329 0.00004 0.00009 0.00002 0.00011 1.94340 A16 1.88000 0.00000 -0.00005 0.00006 0.00000 1.88000 A17 1.90940 0.00000 -0.00002 0.00006 0.00003 1.90943 A18 1.89081 0.00000 -0.00002 0.00012 0.00010 1.89091 A19 1.94329 0.00004 0.00009 0.00002 0.00011 1.94340 A20 1.91944 -0.00001 0.00006 -0.00009 -0.00003 1.91941 A21 1.91957 -0.00003 -0.00005 -0.00016 -0.00021 1.91936 A22 1.89081 0.00000 -0.00002 0.00012 0.00010 1.89091 A23 1.90940 0.00000 -0.00002 0.00006 0.00003 1.90943 A24 1.88000 0.00000 -0.00005 0.00006 0.00000 1.88000 D1 -3.14111 -0.00001 -0.00004 -0.00042 -0.00046 -3.14156 D2 0.01908 -0.00001 -0.00006 -0.00006 -0.00012 0.01896 D3 -0.00355 0.00002 0.00013 0.00035 0.00048 -0.00306 D4 -3.12654 0.00003 0.00012 0.00070 0.00082 -3.12572 D5 2.00249 -0.00001 0.00003 -0.00063 -0.00060 2.00189 D6 -2.18469 0.00001 0.00009 -0.00053 -0.00043 -2.18512 D7 -0.11699 -0.00001 0.00003 -0.00061 -0.00057 -0.11756 D8 -1.12120 0.00000 0.00001 -0.00029 -0.00028 -1.12148 D9 0.97481 0.00001 0.00008 -0.00019 -0.00011 0.97470 D10 3.04251 -0.00001 0.00002 -0.00027 -0.00025 3.04225 D11 3.14111 0.00001 0.00004 0.00042 0.00046 3.14156 D12 0.00355 -0.00002 -0.00013 -0.00035 -0.00048 0.00306 D13 -0.01908 0.00001 0.00006 0.00006 0.00012 -0.01896 D14 3.12654 -0.00003 -0.00012 -0.00070 -0.00082 3.12572 D15 -3.04251 0.00001 -0.00002 0.00027 0.00025 -3.04225 D16 -0.97481 -0.00001 -0.00008 0.00019 0.00011 -0.97470 D17 1.12120 0.00000 -0.00001 0.00029 0.00028 1.12148 D18 0.11699 0.00001 -0.00003 0.00061 0.00057 0.11756 D19 2.18469 -0.00001 -0.00009 0.00053 0.00043 2.18512 D20 -2.00249 0.00001 -0.00003 0.00063 0.00060 -2.00189 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 1.02875 -0.00001 -0.00011 0.00002 -0.00009 1.02866 D23 -1.01620 -0.00001 -0.00002 -0.00015 -0.00017 -1.01637 D24 1.01620 0.00001 0.00002 0.00015 0.00017 1.01637 D25 -1.09665 0.00000 -0.00009 0.00017 0.00008 -1.09657 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.02875 0.00001 0.00011 -0.00002 0.00009 -1.02866 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 1.09665 0.00000 0.00009 -0.00017 -0.00008 1.09657 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000759 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.069158D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,14) 1.5088 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.077 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3162 -DE/DX = -0.0001 ! ! R8 R(6,11) 1.5088 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0747 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0848 -DE/DX = -0.0001 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(11,14) 1.553 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0848 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.3171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8231 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8594 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6698 -DE/DX = 0.0 ! ! A5 A(1,4,14) 124.8095 -DE/DX = 0.0 ! ! A6 A(5,4,14) 115.5129 -DE/DX = 0.0 ! ! A7 A(7,6,8) 119.6698 -DE/DX = 0.0 ! ! A8 A(7,6,11) 115.5129 -DE/DX = 0.0 ! ! A9 A(8,6,11) 124.8095 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.8231 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.8594 -DE/DX = 0.0 ! ! A12 A(9,8,10) 116.3171 -DE/DX = 0.0 ! ! A13 A(6,11,12) 109.9833 -DE/DX = 0.0 ! ! A14 A(6,11,13) 109.9761 -DE/DX = 0.0 ! ! A15 A(6,11,14) 111.3425 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.716 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.4005 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.3357 -DE/DX = 0.0 ! ! A19 A(4,14,11) 111.3425 -DE/DX = 0.0 ! ! A20 A(4,14,15) 109.9761 -DE/DX = 0.0 ! ! A21 A(4,14,16) 109.9833 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.3357 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.4005 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.716 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9721 -DE/DX = 0.0 ! ! D2 D(2,1,4,14) 1.0934 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2033 -DE/DX = 0.0 ! ! D4 D(3,1,4,14) -179.1378 -DE/DX = 0.0 ! ! D5 D(1,4,14,11) 114.734 -DE/DX = 0.0 ! ! D6 D(1,4,14,15) -125.1733 -DE/DX = 0.0 ! ! D7 D(1,4,14,16) -6.703 -DE/DX = 0.0 ! ! D8 D(5,4,14,11) -64.2401 -DE/DX = 0.0 ! ! D9 D(5,4,14,15) 55.8526 -DE/DX = 0.0 ! ! D10 D(5,4,14,16) 174.3229 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9721 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.2033 -DE/DX = 0.0 ! ! D13 D(11,6,8,9) -1.0934 -DE/DX = 0.0 ! ! D14 D(11,6,8,10) 179.1378 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) -174.3229 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) -55.8526 -DE/DX = 0.0 ! ! D17 D(7,6,11,14) 64.2401 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) 6.703 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 125.1733 -DE/DX = 0.0 ! ! D20 D(8,6,11,14) -114.734 -DE/DX = 0.0 ! ! D21 D(6,11,14,4) 180.0 -DE/DX = 0.0 ! ! D22 D(6,11,14,15) 58.9428 -DE/DX = 0.0 ! ! D23 D(6,11,14,16) -58.224 -DE/DX = 0.0 ! ! D24 D(12,11,14,4) 58.224 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) -62.8331 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) 180.0 -DE/DX = 0.0 ! ! D27 D(13,11,14,4) -58.9428 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 62.8331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958850 -0.108454 -0.209303 2 1 0 -2.992614 -1.103532 -0.613858 3 1 0 -3.867958 0.459453 -0.266103 4 6 0 -1.864172 0.384706 0.330013 5 1 0 -1.869309 1.386454 0.725491 6 6 0 1.864172 -0.384706 -0.330013 7 1 0 1.869309 -1.386454 -0.725491 8 6 0 2.958850 0.108454 0.209303 9 1 0 2.992614 1.103532 0.613858 10 1 0 3.867958 -0.459453 0.266103 11 6 0 0.547750 0.345916 -0.428056 12 1 0 0.667996 1.372408 -0.098331 13 1 0 0.211623 0.367671 -1.460089 14 6 0 -0.547750 -0.345916 0.428056 15 1 0 -0.211623 -0.367671 1.460089 16 1 0 -0.667996 -1.372408 0.098331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074702 0.000000 3 H 1.073416 1.824851 0.000000 4 C 1.316202 2.092636 2.091913 0.000000 5 H 2.072604 3.042318 2.416028 1.076999 0.000000 6 C 4.832435 4.917891 5.794308 3.863701 4.264971 7 H 5.021040 4.871427 6.044389 4.264971 4.875615 8 C 5.936451 6.129145 6.852336 4.832435 5.021040 9 H 6.129145 6.496258 6.946698 4.917891 4.871427 10 H 6.852336 6.946698 7.808459 5.794308 6.044389 11 C 3.542675 3.830091 4.420136 2.528546 2.873250 12 H 3.919091 4.449282 4.629958 2.751528 2.667732 13 H 3.441374 3.625973 4.251706 2.741109 3.185114 14 C 2.505198 2.763499 3.486296 1.508771 2.199111 15 H 3.225107 3.546358 4.127064 2.138706 2.522798 16 H 2.634432 2.446090 3.705170 2.138216 3.073728 6 7 8 9 10 6 C 0.000000 7 H 1.076999 0.000000 8 C 1.316202 2.072604 0.000000 9 H 2.092636 3.042318 1.074702 0.000000 10 H 2.091913 2.416028 1.073416 1.824851 0.000000 11 C 1.508771 2.199111 2.505198 2.763499 3.486296 12 H 2.138216 3.073728 2.634432 2.446090 3.705170 13 H 2.138706 2.522798 3.225107 3.546358 4.127064 14 C 2.528546 2.873250 3.542675 3.830091 4.420136 15 H 2.741109 3.185114 3.441374 3.625973 4.251706 16 H 2.751528 2.667732 3.919091 4.449282 4.629958 11 12 13 14 15 11 C 0.000000 12 H 1.084833 0.000000 13 H 1.085608 1.752756 0.000000 14 C 1.552959 2.169738 2.156605 0.000000 15 H 2.156605 2.496053 3.040938 1.085608 0.000000 16 H 2.169738 3.059014 2.496053 1.084833 1.752756 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 -2.958850 -0.108454 -0.209303 2 1 0 -2.992614 -1.103532 -0.613858 3 1 0 -3.867958 0.459453 -0.266103 4 6 0 -1.864172 0.384706 0.330013 5 1 0 -1.869309 1.386454 0.725491 6 6 0 1.864172 -0.384706 -0.330013 7 1 0 1.869309 -1.386454 -0.725491 8 6 0 2.958850 0.108454 0.209303 9 1 0 2.992614 1.103532 0.613858 10 1 0 3.867958 -0.459453 0.266103 11 6 0 0.547750 0.345916 -0.428056 12 1 0 0.667996 1.372408 -0.098331 13 1 0 0.211623 0.367671 -1.460089 14 6 0 -0.547750 -0.345916 0.428056 15 1 0 -0.211623 -0.367671 1.460089 16 1 0 -0.667996 -1.372408 0.098331 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9102964 1.3637693 1.3465097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17277 -11.17256 -11.16819 -11.16799 -11.15788 Alpha occ. eigenvalues -- -11.15788 -1.09910 -1.05402 -0.97641 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75258 -0.65912 -0.63805 -0.61329 Alpha occ. eigenvalues -- -0.56623 -0.56536 -0.52793 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46371 -0.37254 -0.35294 Alpha virt. eigenvalues -- 0.18372 0.19656 0.28203 0.28617 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33421 0.34210 0.37388 0.37413 Alpha virt. eigenvalues -- 0.37828 0.39231 0.43780 0.51322 0.53024 Alpha virt. eigenvalues -- 0.60383 0.60430 0.85542 0.90363 0.92876 Alpha virt. eigenvalues -- 0.94072 0.98693 1.00001 1.01558 1.01844 Alpha virt. eigenvalues -- 1.09464 1.10507 1.11891 1.12367 1.12455 Alpha virt. eigenvalues -- 1.19318 1.21507 1.27300 1.30307 1.33132 Alpha virt. eigenvalues -- 1.36147 1.36842 1.39490 1.39594 1.42244 Alpha virt. eigenvalues -- 1.43026 1.46173 1.62117 1.66288 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81090 1.98567 2.16349 2.22776 Alpha virt. eigenvalues -- 2.52952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195570 0.399796 0.396010 0.544567 -0.040981 -0.000055 2 H 0.399796 0.469521 -0.021659 -0.054799 0.002309 -0.000001 3 H 0.396010 -0.021659 0.466162 -0.051152 -0.002115 0.000001 4 C 0.544567 -0.054799 -0.051152 5.268875 0.398238 0.004461 5 H -0.040981 0.002309 -0.002115 0.398238 0.459307 -0.000032 6 C -0.000055 -0.000001 0.000001 0.004461 -0.000032 5.268875 7 H 0.000002 0.000000 0.000000 -0.000032 0.000000 0.398238 8 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.544567 9 H 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.054799 10 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.051152 11 C 0.000766 0.000056 -0.000070 -0.082185 -0.000143 0.273787 12 H 0.000182 0.000003 0.000000 -0.000103 0.001405 -0.049612 13 H 0.000915 0.000061 -0.000010 0.000961 0.000209 -0.045525 14 C -0.080090 -0.001946 0.002628 0.273787 -0.040143 -0.082185 15 H 0.000944 0.000058 -0.000059 -0.045525 -0.000550 0.000961 16 H 0.001784 0.002262 0.000055 -0.049612 0.002210 -0.000103 7 8 9 10 11 12 1 C 0.000002 0.000000 0.000000 0.000000 0.000766 0.000182 2 H 0.000000 0.000000 0.000000 0.000000 0.000056 0.000003 3 H 0.000000 0.000000 0.000000 0.000000 -0.000070 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 -0.082185 -0.000103 5 H 0.000000 0.000002 0.000000 0.000000 -0.000143 0.001405 6 C 0.398238 0.544567 -0.054799 -0.051152 0.273787 -0.049612 7 H 0.459307 -0.040981 0.002309 -0.002115 -0.040143 0.002210 8 C -0.040981 5.195570 0.399796 0.396010 -0.080090 0.001784 9 H 0.002309 0.399796 0.469521 -0.021659 -0.001946 0.002262 10 H -0.002115 0.396010 -0.021659 0.466162 0.002628 0.000055 11 C -0.040143 -0.080090 -0.001946 0.002628 5.463002 0.391661 12 H 0.002210 0.001784 0.002262 0.000055 0.391661 0.499258 13 H -0.000550 0.000944 0.000058 -0.000059 0.382646 -0.022570 14 C -0.000143 0.000766 0.000056 -0.000070 0.234595 -0.043500 15 H 0.000209 0.000915 0.000061 -0.000010 -0.049133 -0.001045 16 H 0.001405 0.000182 0.000003 0.000000 -0.043500 0.002812 13 14 15 16 1 C 0.000915 -0.080090 0.000944 0.001784 2 H 0.000061 -0.001946 0.000058 0.002262 3 H -0.000010 0.002628 -0.000059 0.000055 4 C 0.000961 0.273787 -0.045525 -0.049612 5 H 0.000209 -0.040143 -0.000550 0.002210 6 C -0.045525 -0.082185 0.000961 -0.000103 7 H -0.000550 -0.000143 0.000209 0.001405 8 C 0.000944 0.000766 0.000915 0.000182 9 H 0.000058 0.000056 0.000061 0.000003 10 H -0.000059 -0.000070 -0.000010 0.000000 11 C 0.382646 0.234595 -0.049133 -0.043500 12 H -0.022570 -0.043500 -0.001045 0.002812 13 H 0.500997 -0.049133 0.003368 -0.001045 14 C -0.049133 5.463002 0.382646 0.391661 15 H 0.003368 0.382646 0.500997 -0.022570 16 H -0.001045 0.391661 -0.022570 0.499258 Mulliken charges: 1 1 C -0.419410 2 H 0.204340 3 H 0.210209 4 C -0.207423 5 H 0.220285 6 C -0.207423 7 H 0.220285 8 C -0.419410 9 H 0.204340 10 H 0.210209 11 C -0.451929 12 H 0.215198 13 H 0.228731 14 C -0.451929 15 H 0.228731 16 H 0.215198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004861 4 C 0.012862 6 C 0.012862 8 C -0.004861 11 C -0.008000 14 C -0.008000 Electronic spatial extent (au): = 910.3244 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= -38.9062 YY= -37.1522 ZZ= -41.1298 XY= -0.5374 XZ= 1.5452 YZ= 2.1829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1566 YY= 1.9105 ZZ= -2.0671 XY= -0.5374 XZ= 1.5452 YZ= 2.1829 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= -1018.6199 YYYY= -95.4259 ZZZZ= -89.2309 XXXY= -10.6776 XXXZ= 33.5725 YYYX= 7.1833 YYYZ= 1.9456 ZZZX= 2.7544 ZZZY= -2.8326 XXYY= -186.6318 XXZZ= -214.1357 YYZZ= -31.7562 XXYZ= 10.6688 YYXZ= 1.0363 ZZXY= 2.7996 N-N= 2.130919525479D+02 E-N=-9.643582117565D+02 KE= 2.312820562771D+02 Symmetry AG KE= 1.171595090364D+02 Symmetry AU KE= 1.141225472408D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RHF|3-21G|C6H10|LMK112|19-Jan-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||1,5 hexa diene Opt1||0,1|C,-2.958849662,-0.1084536964,-0.2093033853|H,-2.992613 9091,-1.1035317957,-0.6138581077|H,-3.8679579957,0.4594529185,-0.26610 34446|C,-1.8641724392,0.3847062633,0.3300131466|H,-1.869308608,1.38645 37179,0.7254914108|C,1.8641724392,-0.3847062633,-0.3300131466|H,1.8693 08608,-1.3864537179,-0.7254914108|C,2.958849662,0.1084536964,0.2093033 853|H,2.9926139091,1.1035317957,0.6138581077|H,3.8679579957,-0.4594529 185,0.2661034446|C,0.547750205,0.3459163481,-0.4280562927|H,0.66799558 47,1.3724082352,-0.0983310815|H,0.2116230084,0.367671489,-1.4600885767 |C,-0.547750205,-0.3459163481,0.4280562927|H,-0.2116230084,-0.36767148 9,1.4600885767|H,-0.6679955847,-1.3724082352,0.0983310815||Version=EM6 4W-G09RevD.01|State=1-AG|HF=-231.6925352|RMSD=4.207e-009|RMSF=4.033e-0 05|Dipole=0.,0.,0.|Quadrupole=0.1163952,1.4204254,-1.5368206,-0.399547 5,1.1488223,1.6229202|PG=CI [X(C6H10)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 19 13:59:13 2015.