Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4704. 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 02-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE W ITH DIENE\CYCLO-3-21g.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=noeigen hf/3-21g geom=connectivity ---------------------------------------- 1/11=1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; --------------------------- Cyclohexadiene Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27926 -0.72386 -0.00004 C 1.27925 0.72387 -0.00016 C 0.12506 1.40868 -0.00013 C -1.20753 0.76069 0.00004 C -1.20752 -0.7607 0.00014 C 0.12507 -1.40868 0.00012 H 0.11192 2.5097 -0.00021 H -1.77389 1.12753 0.90089 H -1.77391 -1.12742 0.90102 H 0.11194 -2.5097 0.00022 H 2.25522 -1.23113 -0.00007 H 2.25521 1.23115 -0.00028 H -1.774 -1.12754 -0.90063 H -1.77405 1.1274 -0.90076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 estimate D2E/DX2 ! ! R2 R(1,6) 1.3421 estimate D2E/DX2 ! ! R3 R(1,11) 1.0999 estimate D2E/DX2 ! ! R4 R(2,3) 1.3421 estimate D2E/DX2 ! ! R5 R(2,12) 1.0999 estimate D2E/DX2 ! ! R6 R(3,4) 1.4818 estimate D2E/DX2 ! ! R7 R(3,7) 1.1011 estimate D2E/DX2 ! ! R8 R(4,5) 1.5214 estimate D2E/DX2 ! ! R9 R(4,8) 1.1256 estimate D2E/DX2 ! ! R10 R(4,14) 1.1256 estimate D2E/DX2 ! ! R11 R(5,6) 1.4818 estimate D2E/DX2 ! ! R12 R(5,9) 1.1256 estimate D2E/DX2 ! ! R13 R(5,13) 1.1256 estimate D2E/DX2 ! ! R14 R(6,10) 1.1011 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6818 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.464 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.8542 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6819 estimate D2E/DX2 ! ! A5 A(1,2,12) 117.4639 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.8542 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3863 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.3655 estimate D2E/DX2 ! ! A9 A(4,3,7) 115.2482 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.9319 estimate D2E/DX2 ! ! A11 A(3,4,8) 108.0641 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.0641 estimate D2E/DX2 ! ! A13 A(5,4,8) 109.0184 estimate D2E/DX2 ! ! A14 A(5,4,14) 109.0181 estimate D2E/DX2 ! ! A15 A(8,4,14) 106.3252 estimate D2E/DX2 ! ! A16 A(4,5,6) 115.9319 estimate D2E/DX2 ! ! A17 A(4,5,9) 109.0183 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.0182 estimate D2E/DX2 ! ! A19 A(6,5,9) 108.0643 estimate D2E/DX2 ! ! A20 A(6,5,13) 108.0639 estimate D2E/DX2 ! ! A21 A(9,5,13) 106.3253 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3863 estimate D2E/DX2 ! ! A23 A(1,6,10) 121.3655 estimate D2E/DX2 ! ! A24 A(5,6,10) 115.2482 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9997 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0011 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9992 estimate D2E/DX2 ! ! D7 D(11,1,6,5) -179.999 estimate D2E/DX2 ! ! D8 D(11,1,6,10) 0.0006 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9996 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.9997 estimate D2E/DX2 ! ! D12 D(12,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0009 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 122.6649 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.6664 estimate D2E/DX2 ! ! D16 D(7,3,4,5) 179.9993 estimate D2E/DX2 ! ! D17 D(7,3,4,8) -57.3348 estimate D2E/DX2 ! ! D18 D(7,3,4,14) 57.3338 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0019 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 122.1638 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.1594 estimate D2E/DX2 ! ! D22 D(8,4,5,6) -122.1599 estimate D2E/DX2 ! ! D23 D(8,4,5,9) 0.0021 estimate D2E/DX2 ! ! D24 D(8,4,5,13) 115.6788 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.1635 estimate D2E/DX2 ! ! D26 D(14,4,5,9) -115.6745 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0022 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D29 D(4,5,6,10) 179.9982 estimate D2E/DX2 ! ! D30 D(9,5,6,1) -122.668 estimate D2E/DX2 ! ! D31 D(9,5,6,10) 57.3324 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 122.6633 estimate D2E/DX2 ! ! D33 D(13,5,6,10) -57.3363 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279258 -0.723860 -0.000038 2 6 0 1.279251 0.723871 -0.000162 3 6 0 0.125060 1.408678 -0.000125 4 6 0 -1.207527 0.760685 0.000038 5 6 0 -1.207520 -0.760696 0.000144 6 6 0 0.125073 -1.408677 0.000115 7 1 0 0.111917 2.509701 -0.000212 8 1 0 -1.773888 1.127530 0.900886 9 1 0 -1.773911 -1.127419 0.901023 10 1 0 0.111940 -2.509700 0.000223 11 1 0 2.255216 -1.231126 -0.000072 12 1 0 2.255205 1.231146 -0.000280 13 1 0 -1.774002 -1.127543 -0.900628 14 1 0 -1.774047 1.127400 -0.900764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447731 0.000000 3 C 2.424849 1.342057 0.000000 4 C 2.896200 2.487050 1.481784 0.000000 5 C 2.487051 2.896199 2.545968 1.521381 0.000000 6 C 1.342057 2.424848 2.817355 2.545968 1.481784 7 H 3.437819 2.133508 1.101101 2.190888 3.526530 8 H 3.682528 3.208814 2.120582 1.125552 2.167373 9 H 3.208833 3.682554 3.293926 2.167372 1.125552 10 H 2.133508 3.437819 3.918400 3.526530 2.190888 11 H 1.099915 2.185068 3.392069 3.994734 3.494545 12 H 2.185068 1.099916 2.137530 3.494545 3.994734 13 H 3.208803 3.682516 3.293897 2.167371 1.125553 14 H 3.682546 3.208824 2.120584 1.125553 2.167370 6 7 8 9 10 6 C 0.000000 7 H 3.918400 0.000000 8 H 3.293902 2.505720 0.000000 9 H 2.120585 4.194903 2.254949 0.000000 10 H 1.101101 5.019401 4.194876 2.505709 0.000000 11 H 2.137530 4.311324 4.754857 4.129963 2.495673 12 H 3.392068 2.495674 4.129943 4.754887 4.311324 13 H 2.120580 4.194876 2.886314 1.801651 2.505727 14 H 3.293923 2.505716 1.801650 2.886286 4.194904 11 12 13 14 11 H 0.000000 12 H 2.462272 0.000000 13 H 4.129931 4.754845 0.000000 14 H 4.754877 4.129952 2.254943 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279258 -0.723859 -0.000038 2 6 0 1.279251 0.723872 -0.000162 3 6 0 0.125059 1.408678 -0.000125 4 6 0 -1.207527 0.760685 0.000038 5 6 0 -1.207520 -0.760696 0.000144 6 6 0 0.125074 -1.408677 0.000115 7 1 0 0.111916 2.509701 -0.000212 8 1 0 -1.773889 1.127529 0.900886 9 1 0 -1.773910 -1.127420 0.901023 10 1 0 0.111941 -2.509700 0.000223 11 1 0 2.255217 -1.231125 -0.000072 12 1 0 2.255204 1.231147 -0.000280 13 1 0 -1.774001 -1.127544 -0.900628 14 1 0 -1.774048 1.127399 -0.900764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445984 5.0130960 2.6252917 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6522462188 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.94D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953185. 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) = -230.529687060 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0027 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17481 -11.17440 -11.17372 -11.17346 -11.16854 Alpha occ. eigenvalues -- -11.16798 -1.13234 -1.00999 -1.00908 -0.84513 Alpha occ. eigenvalues -- -0.80326 -0.68709 -0.64010 -0.62182 -0.59944 Alpha occ. eigenvalues -- -0.57342 -0.53878 -0.50222 -0.46857 -0.45327 Alpha occ. eigenvalues -- -0.42733 -0.28810 Alpha virt. eigenvalues -- 0.12759 0.24774 0.28616 0.29115 0.29308 Alpha virt. eigenvalues -- 0.32009 0.35248 0.35703 0.37382 0.42185 Alpha virt. eigenvalues -- 0.43132 0.45423 0.48054 0.54990 0.72211 Alpha virt. eigenvalues -- 0.79615 0.89737 0.92930 0.93747 0.99178 Alpha virt. eigenvalues -- 1.02080 1.05619 1.06099 1.09270 1.10219 Alpha virt. eigenvalues -- 1.10917 1.11600 1.13686 1.18865 1.22462 Alpha virt. eigenvalues -- 1.29804 1.29830 1.30214 1.36072 1.37090 Alpha virt. eigenvalues -- 1.38642 1.41270 1.42046 1.48572 1.56912 Alpha virt. eigenvalues -- 1.61776 1.68730 1.74174 1.82397 1.99424 Alpha virt. eigenvalues -- 2.21280 2.28970 2.91041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223145 0.327249 -0.105313 0.003627 -0.091090 0.562589 2 C 0.327249 5.223145 0.562589 -0.091090 0.003627 -0.105314 3 C -0.105313 0.562589 5.262722 0.263947 -0.066437 -0.008052 4 C 0.003627 -0.091090 0.263947 5.460460 0.222056 -0.066437 5 C -0.091090 0.003627 -0.066437 0.222056 5.460460 0.263947 6 C 0.562589 -0.105314 -0.008052 -0.066437 0.263947 5.262722 7 H 0.002545 -0.034870 0.400056 -0.040649 0.002415 -0.000165 8 H -0.000216 0.001694 -0.053430 0.391758 -0.045142 0.003803 9 H 0.001694 -0.000216 0.003804 -0.045142 0.391758 -0.053429 10 H -0.034870 0.002545 -0.000165 0.002415 -0.040649 0.400056 11 H 0.397872 -0.034163 0.002116 0.000059 0.002006 -0.030726 12 H -0.034163 0.397872 -0.030726 0.002006 0.000059 0.002116 13 H 0.001694 -0.000216 0.003804 -0.045143 0.391758 -0.053431 14 H -0.000216 0.001694 -0.053430 0.391759 -0.045142 0.003804 7 8 9 10 11 12 1 C 0.002545 -0.000216 0.001694 -0.034870 0.397872 -0.034163 2 C -0.034870 0.001694 -0.000216 0.002545 -0.034163 0.397872 3 C 0.400056 -0.053430 0.003804 -0.000165 0.002116 -0.030726 4 C -0.040649 0.391758 -0.045142 0.002415 0.000059 0.002006 5 C 0.002415 -0.045142 0.391758 -0.040649 0.002006 0.000059 6 C -0.000165 0.003803 -0.053429 0.400056 -0.030726 0.002116 7 H 0.452691 -0.001214 -0.000039 0.000002 -0.000033 -0.001837 8 H -0.001214 0.516304 -0.007805 -0.000039 0.000000 -0.000040 9 H -0.000039 -0.007805 0.516303 -0.001214 -0.000040 0.000000 10 H 0.000002 -0.000039 -0.001214 0.452691 -0.001837 -0.000033 11 H -0.000033 0.000000 -0.000040 -0.001837 0.437864 -0.000940 12 H -0.001837 -0.000040 0.000000 -0.000033 -0.000940 0.437864 13 H -0.000039 0.002412 -0.025810 -0.001214 -0.000040 0.000000 14 H -0.001214 -0.025810 0.002412 -0.000039 0.000000 -0.000040 13 14 1 C 0.001694 -0.000216 2 C -0.000216 0.001694 3 C 0.003804 -0.053430 4 C -0.045143 0.391759 5 C 0.391758 -0.045142 6 C -0.053431 0.003804 7 H -0.000039 -0.001214 8 H 0.002412 -0.025810 9 H -0.025810 0.002412 10 H -0.001214 -0.000039 11 H -0.000040 0.000000 12 H 0.000000 -0.000040 13 H 0.516305 -0.007805 14 H -0.007805 0.516304 Mulliken charges: 1 1 C -0.254549 2 C -0.254548 3 C -0.181484 4 C -0.449627 5 C -0.449627 6 C -0.181484 7 H 0.222351 8 H 0.217723 9 H 0.217723 10 H 0.222351 11 H 0.227861 12 H 0.227861 13 H 0.217724 14 H 0.217723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026687 2 C -0.026687 3 C 0.040867 4 C -0.014180 5 C -0.014180 6 C 0.040867 Electronic spatial extent (au): = 514.7034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5159 Y= 0.0000 Z= 0.0000 Tot= 0.5159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8062 YY= -35.1770 ZZ= -40.5892 XY= 0.0000 XZ= -0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0513 YY= 1.6805 ZZ= -3.7317 XY= 0.0000 XZ= -0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7483 YYY= 0.0000 ZZZ= 0.0011 XYY= -0.0328 XXY= 0.0000 XXZ= -0.0013 XZZ= -4.9919 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.0822 YYYY= -295.5389 ZZZZ= -56.2544 XXXY= 0.0000 XXXZ= 0.0090 YYYX= -0.0001 YYYZ= 0.0072 ZZZX= 0.0106 ZZZY= 0.0123 XXYY= -105.5369 XXZZ= -64.8662 YYZZ= -67.9691 XXYZ= 0.0032 YYXZ= 0.0029 ZZXY= 0.0000 N-N= 2.186522462188D+02 E-N=-9.730109606835D+02 KE= 2.299128109345D+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 -0.006596481 -0.035629728 0.000003862 2 6 -0.006596225 0.035629999 -0.000002636 3 6 0.038445202 0.015895061 -0.000004615 4 6 -0.038091309 0.026194800 0.000001084 5 6 -0.038090881 -0.026195129 0.000003806 6 6 0.038445331 -0.015894771 -0.000001144 7 1 0.003675710 -0.018577027 0.000001164 8 1 0.010673413 -0.005314025 -0.021055268 9 1 0.010674153 0.005311134 -0.021056128 10 1 0.003675489 0.018576972 -0.000002570 11 1 -0.018783827 0.005782470 0.000001480 12 1 -0.018784114 -0.005782761 0.000001779 13 1 0.010676253 0.005313927 0.021054276 14 1 0.010677284 -0.005310920 0.021054909 ------------------------------------------------------------------- Cartesian Forces: Max 0.038445331 RMS 0.018383082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027335378 RMS 0.010039744 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00688 0.01457 0.01617 0.01798 0.02123 Eigenvalues --- 0.02129 0.02430 0.03677 0.03692 0.05547 Eigenvalues --- 0.05826 0.10033 0.10041 0.10161 0.12602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22001 0.29659 0.31007 0.31007 Eigenvalues --- 0.31007 0.31007 0.33092 0.33561 0.33561 Eigenvalues --- 0.33691 0.33692 0.34062 0.37694 0.54029 Eigenvalues --- 0.55815 RFO step: Lambda=-1.96333016D-02 EMin= 6.87705523D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03366940 RMS(Int)= 0.00047849 Iteration 2 RMS(Cart)= 0.00053165 RMS(Int)= 0.00002993 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73582 0.01905 0.00000 0.04461 0.04464 2.78045 R2 2.53612 -0.02734 0.00000 -0.04742 -0.04740 2.48872 R3 2.07854 -0.01933 0.00000 -0.05422 -0.05422 2.02431 R4 2.53612 -0.02734 0.00000 -0.04742 -0.04740 2.48872 R5 2.07854 -0.01933 0.00000 -0.05423 -0.05423 2.02431 R6 2.80017 0.01860 0.00000 0.05239 0.05238 2.85254 R7 2.08078 -0.01862 0.00000 -0.05241 -0.05241 2.02837 R8 2.87499 0.02368 0.00000 0.07661 0.07658 2.95157 R9 2.12698 -0.02395 0.00000 -0.07265 -0.07265 2.05433 R10 2.12699 -0.02396 0.00000 -0.07266 -0.07266 2.05433 R11 2.80017 0.01860 0.00000 0.05239 0.05238 2.85254 R12 2.12699 -0.02395 0.00000 -0.07266 -0.07266 2.05433 R13 2.12699 -0.02395 0.00000 -0.07265 -0.07265 2.05433 R14 2.08078 -0.01862 0.00000 -0.05241 -0.05241 2.02837 A1 2.10629 0.00553 0.00000 0.01561 0.01565 2.12194 A2 2.05013 0.00091 0.00000 0.01263 0.01261 2.06274 A3 2.12676 -0.00643 0.00000 -0.02824 -0.02826 2.09850 A4 2.10630 0.00553 0.00000 0.01561 0.01565 2.12194 A5 2.05013 0.00091 0.00000 0.01263 0.01261 2.06274 A6 2.12676 -0.00643 0.00000 -0.02824 -0.02826 2.09850 A7 2.15350 -0.00062 0.00000 -0.00408 -0.00409 2.14941 A8 2.11823 -0.00328 0.00000 -0.01796 -0.01796 2.10027 A9 2.01146 0.00391 0.00000 0.02204 0.02205 2.03351 A10 2.02339 -0.00490 0.00000 -0.01154 -0.01156 2.01184 A11 1.88607 0.00089 0.00000 -0.00005 0.00001 1.88608 A12 1.88607 0.00089 0.00000 -0.00005 0.00001 1.88608 A13 1.90273 0.00295 0.00000 0.01661 0.01661 1.91934 A14 1.90272 0.00295 0.00000 0.01661 0.01661 1.91934 A15 1.85573 -0.00273 0.00000 -0.02342 -0.02352 1.83220 A16 2.02339 -0.00490 0.00000 -0.01154 -0.01156 2.01184 A17 1.90273 0.00295 0.00000 0.01661 0.01661 1.91934 A18 1.90273 0.00295 0.00000 0.01661 0.01661 1.91934 A19 1.88608 0.00089 0.00000 -0.00005 0.00001 1.88609 A20 1.88607 0.00089 0.00000 -0.00005 0.00001 1.88608 A21 1.85573 -0.00273 0.00000 -0.02342 -0.02352 1.83220 A22 2.15350 -0.00062 0.00000 -0.00408 -0.00409 2.14941 A23 2.11823 -0.00328 0.00000 -0.01796 -0.01796 2.10027 A24 2.01146 0.00390 0.00000 0.02204 0.02205 2.03351 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D14 2.14091 0.00115 0.00000 0.01370 0.01369 2.15460 D15 -2.14093 -0.00115 0.00000 -0.01371 -0.01370 -2.15464 D16 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D17 -1.00068 0.00115 0.00000 0.01370 0.01370 -0.98699 D18 1.00066 -0.00115 0.00000 -0.01371 -0.01370 0.98696 D19 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D20 2.13216 0.00001 0.00000 0.00485 0.00481 2.13697 D21 -2.13208 -0.00001 0.00000 -0.00484 -0.00480 -2.13689 D22 -2.13209 -0.00001 0.00000 -0.00484 -0.00480 -2.13690 D23 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D24 2.01898 -0.00002 0.00000 -0.00969 -0.00961 2.00936 D25 2.13216 0.00001 0.00000 0.00485 0.00481 2.13697 D26 -2.01890 0.00002 0.00000 0.00970 0.00962 -2.00929 D27 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D28 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 -2.14096 -0.00115 0.00000 -0.01371 -0.01370 -2.15466 D31 1.00064 -0.00115 0.00000 -0.01370 -0.01370 0.98694 D32 2.14088 0.00115 0.00000 0.01371 0.01370 2.15458 D33 -1.00071 0.00115 0.00000 0.01371 0.01370 -0.98701 Item Value Threshold Converged? Maximum Force 0.027335 0.000450 NO RMS Force 0.010040 0.000300 NO Maximum Displacement 0.101285 0.001800 NO RMS Displacement 0.033401 0.001200 NO Predicted change in Energy=-1.039251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264233 -0.735671 -0.000033 2 6 0 1.264226 0.735682 -0.000163 3 6 0 0.142259 1.425329 -0.000130 4 6 0 -1.222790 0.780946 0.000039 5 6 0 -1.222783 -0.780957 0.000145 6 6 0 0.142272 -1.425328 0.000114 7 1 0 0.165515 2.498442 -0.000219 8 1 0 -1.770748 1.152280 0.862391 9 1 0 -1.770771 -1.152177 0.862527 10 1 0 0.165537 -2.498441 0.000213 11 1 0 2.208425 -1.241651 -0.000059 12 1 0 2.208413 1.241671 -0.000280 13 1 0 -1.770859 -1.152294 -0.862131 14 1 0 -1.770904 1.152159 -0.862266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471353 0.000000 3 C 2.434901 1.316975 0.000000 4 C 2.912973 2.487429 1.509500 0.000000 5 C 2.487429 2.912973 2.594425 1.561904 0.000000 6 C 1.316975 2.434901 2.850657 2.594425 1.509500 7 H 3.415650 2.077135 1.073365 2.208434 3.561156 8 H 3.676852 3.182550 2.116151 1.087105 2.186582 9 H 3.182568 3.676882 3.323763 2.186581 1.087105 10 H 2.077135 3.415651 3.923838 3.561156 2.208434 11 H 1.071220 2.191200 3.373695 3.982981 3.461997 12 H 2.191200 1.071220 2.074300 3.461997 3.982981 13 H 3.182542 3.676844 3.323734 2.186580 1.087105 14 H 3.676874 3.182560 2.116151 1.087105 2.186579 6 7 8 9 10 6 C 0.000000 7 H 3.923838 0.000000 8 H 3.323737 2.511047 0.000000 9 H 2.116153 4.221440 2.304457 0.000000 10 H 1.073365 4.996883 4.221411 2.511036 0.000000 11 H 2.074300 4.261663 4.723192 4.072599 2.398522 12 H 3.373695 2.398522 4.072581 4.723225 4.261664 13 H 2.116149 4.221410 2.878374 1.724658 2.511051 14 H 3.323760 2.511040 1.724657 2.878346 4.221439 11 12 13 14 11 H 0.000000 12 H 2.483322 0.000000 13 H 4.072573 4.723183 0.000000 14 H 4.723217 4.072591 2.304452 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267204 -0.735678 -0.000033 2 6 0 1.267205 0.735676 -0.000164 3 6 0 0.145242 1.425328 -0.000130 4 6 0 -1.219811 0.780953 0.000039 5 6 0 -1.219813 -0.780951 0.000145 6 6 0 0.145239 -1.425328 0.000114 7 1 0 0.168503 2.498441 -0.000219 8 1 0 -1.767767 1.152290 0.862391 9 1 0 -1.767803 -1.152168 0.862526 10 1 0 0.168499 -2.498441 0.000213 11 1 0 2.211393 -1.241663 -0.000059 12 1 0 2.211394 1.241659 -0.000280 13 1 0 -1.767890 -1.152284 -0.862131 14 1 0 -1.767923 1.152168 -0.862267 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0436280 5.0324795 2.5966207 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5558809362 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.01D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\CYCLO-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953347. 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) = -230.539443938 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0015 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 0.001597969 -0.000410921 -0.000000138 2 6 0.001598072 0.000410918 0.000000044 3 6 0.001704571 0.000045634 -0.000000155 4 6 -0.005623934 0.003386656 0.000000292 5 6 -0.005623786 -0.003386668 0.000000273 6 6 0.001704631 -0.000045620 0.000000012 7 1 -0.000851725 0.000682419 -0.000000159 8 1 0.000754682 -0.002087449 0.000835942 9 1 0.000754450 0.002087490 0.000835669 10 1 -0.000851704 -0.000682410 -0.000000079 11 1 0.001664046 0.000336499 0.000000125 12 1 0.001664041 -0.000336497 -0.000000289 13 1 0.000754401 0.002087370 -0.000835894 14 1 0.000754285 -0.002087420 -0.000835643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005623934 RMS 0.001746441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003747236 RMS 0.001119644 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.76D-03 DEPred=-1.04D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2646D-01 Trust test= 9.39D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.01465 0.01602 0.01779 0.02104 Eigenvalues --- 0.02119 0.02418 0.03666 0.03688 0.05486 Eigenvalues --- 0.05842 0.10018 0.10137 0.10179 0.12551 Eigenvalues --- 0.15999 0.16000 0.16000 0.16283 0.21943 Eigenvalues --- 0.21986 0.22000 0.29865 0.30620 0.31007 Eigenvalues --- 0.31007 0.31007 0.33098 0.33113 0.33561 Eigenvalues --- 0.33628 0.33691 0.35189 0.37487 0.54137 Eigenvalues --- 0.57768 RFO step: Lambda=-4.31247392D-04 EMin= 6.88400048D-03 Quartic linear search produced a step of -0.02287. Iteration 1 RMS(Cart)= 0.00744656 RMS(Int)= 0.00004522 Iteration 2 RMS(Cart)= 0.00003772 RMS(Int)= 0.00002396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78045 0.00074 -0.00102 0.00379 0.00276 2.78321 R2 2.48872 0.00313 0.00108 0.00295 0.00403 2.49275 R3 2.02431 0.00131 0.00124 0.00107 0.00231 2.02663 R4 2.48872 0.00313 0.00108 0.00295 0.00403 2.49275 R5 2.02431 0.00131 0.00124 0.00107 0.00231 2.02663 R6 2.85254 0.00375 -0.00120 0.01341 0.01221 2.86475 R7 2.02837 0.00066 0.00120 -0.00069 0.00051 2.02887 R8 2.95157 -0.00073 -0.00175 0.00190 0.00016 2.95173 R9 2.05433 -0.00043 0.00166 -0.00501 -0.00334 2.05099 R10 2.05433 -0.00043 0.00166 -0.00501 -0.00334 2.05099 R11 2.85254 0.00375 -0.00120 0.01341 0.01221 2.86475 R12 2.05433 -0.00043 0.00166 -0.00501 -0.00334 2.05099 R13 2.05433 -0.00043 0.00166 -0.00501 -0.00334 2.05099 R14 2.02837 0.00066 0.00120 -0.00069 0.00051 2.02887 A1 2.12194 -0.00073 -0.00036 -0.00221 -0.00257 2.11937 A2 2.06274 -0.00073 -0.00029 -0.00449 -0.00478 2.05797 A3 2.09850 0.00146 0.00065 0.00670 0.00735 2.10585 A4 2.12194 -0.00073 -0.00036 -0.00221 -0.00257 2.11937 A5 2.06274 -0.00073 -0.00029 -0.00449 -0.00478 2.05797 A6 2.09850 0.00146 0.00065 0.00670 0.00735 2.10585 A7 2.14941 0.00102 0.00009 0.00528 0.00538 2.15479 A8 2.10027 0.00037 0.00041 0.00165 0.00206 2.10233 A9 2.03351 -0.00139 -0.00050 -0.00694 -0.00744 2.02607 A10 2.01184 -0.00030 0.00026 -0.00307 -0.00281 2.00903 A11 1.88608 0.00081 0.00000 0.00549 0.00543 1.89151 A12 1.88608 0.00081 0.00000 0.00549 0.00543 1.89151 A13 1.91934 -0.00120 -0.00038 -0.01134 -0.01172 1.90762 A14 1.91934 -0.00120 -0.00038 -0.01134 -0.01172 1.90761 A15 1.83220 0.00129 0.00054 0.01724 0.01770 1.84990 A16 2.01184 -0.00030 0.00026 -0.00307 -0.00281 2.00903 A17 1.91934 -0.00120 -0.00038 -0.01134 -0.01172 1.90762 A18 1.91934 -0.00120 -0.00038 -0.01134 -0.01172 1.90762 A19 1.88609 0.00081 0.00000 0.00549 0.00543 1.89151 A20 1.88608 0.00081 0.00000 0.00549 0.00543 1.89151 A21 1.83220 0.00129 0.00054 0.01724 0.01770 1.84990 A22 2.14941 0.00102 0.00009 0.00528 0.00538 2.15479 A23 2.10027 0.00037 0.00041 0.00165 0.00206 2.10233 A24 2.03351 -0.00139 -0.00050 -0.00694 -0.00744 2.02607 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D14 2.15460 -0.00115 -0.00031 -0.01274 -0.01309 2.14151 D15 -2.15464 0.00115 0.00031 0.01272 0.01307 -2.14157 D16 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D17 -0.98699 -0.00115 -0.00031 -0.01273 -0.01309 -1.00007 D18 0.98696 0.00115 0.00031 0.01272 0.01307 1.00003 D19 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D20 2.13697 -0.00009 -0.00011 -0.00392 -0.00402 2.13295 D21 -2.13689 0.00009 0.00011 0.00393 0.00404 -2.13285 D22 -2.13690 0.00009 0.00011 0.00394 0.00404 -2.13286 D23 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D24 2.00936 0.00019 0.00022 0.00786 0.00807 2.01743 D25 2.13697 -0.00009 -0.00011 -0.00392 -0.00402 2.13294 D26 -2.00929 -0.00019 -0.00022 -0.00785 -0.00805 -2.01734 D27 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D28 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D29 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D30 -2.15466 0.00115 0.00031 0.01273 0.01308 -2.14158 D31 0.98694 0.00115 0.00031 0.01273 0.01308 1.00002 D32 2.15458 -0.00115 -0.00031 -0.01272 -0.01308 2.14150 D33 -0.98701 -0.00115 -0.00031 -0.01272 -0.01308 -1.00008 Item Value Threshold Converged? Maximum Force 0.003747 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.023710 0.001800 NO RMS Displacement 0.007437 0.001200 NO Predicted change in Energy=-2.232867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269694 -0.736401 -0.000029 2 6 0 1.269687 0.736412 -0.000164 3 6 0 0.144130 1.424281 -0.000133 4 6 0 -1.228575 0.780988 0.000042 5 6 0 -1.228568 -0.781000 0.000143 6 6 0 0.144143 -1.424280 0.000114 7 1 0 0.162414 2.497757 -0.000226 8 1 0 -1.774439 1.139734 0.866809 9 1 0 -1.774469 -1.139635 0.866932 10 1 0 0.162437 -2.497756 0.000210 11 1 0 2.217373 -1.238440 -0.000050 12 1 0 2.217361 1.238460 -0.000286 13 1 0 -1.774555 -1.139748 -0.866546 14 1 0 -1.774606 1.139617 -0.866669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472813 0.000000 3 C 2.436276 1.319107 0.000000 4 C 2.922981 2.498660 1.515963 0.000000 5 C 2.498660 2.922981 2.597607 1.561988 0.000000 6 C 1.319107 2.436276 2.848560 2.597607 1.515963 7 H 3.418457 2.080478 1.073632 2.209558 3.561612 8 H 3.679407 3.190770 2.124491 1.085335 2.176764 9 H 3.190791 3.679443 3.317603 2.176762 1.085335 10 H 2.080478 3.418457 3.922079 3.561612 2.209558 11 H 1.072445 2.190468 3.374673 3.994076 3.476170 12 H 2.190468 1.072445 2.081543 3.476170 3.994076 13 H 3.190767 3.679403 3.317569 2.176763 1.085335 14 H 3.679439 3.190787 2.124492 1.085335 2.176761 6 7 8 9 10 6 C 0.000000 7 H 3.922079 0.000000 8 H 3.317572 2.519401 0.000000 9 H 2.124493 4.211188 2.279369 0.000000 10 H 1.073632 4.995513 4.211153 2.519386 0.000000 11 H 2.081542 4.264039 4.726702 4.086101 2.410112 12 H 3.374673 2.410112 4.086083 4.726745 4.264039 13 H 2.124490 4.211153 2.863662 1.733479 2.519403 14 H 3.317601 2.519388 1.733479 2.863628 4.211187 11 12 13 14 11 H 0.000000 12 H 2.476900 0.000000 13 H 4.086079 4.726698 0.000000 14 H 4.726741 4.086097 2.279365 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272314 -0.736406 -0.000029 2 6 0 1.272313 0.736407 -0.000164 3 6 0 0.146759 1.424280 -0.000133 4 6 0 -1.225949 0.780993 0.000041 5 6 0 -1.225948 -0.780994 0.000143 6 6 0 0.146760 -1.424280 0.000113 7 1 0 0.165048 2.497757 -0.000226 8 1 0 -1.771811 1.139741 0.866809 9 1 0 -1.771851 -1.139628 0.866932 10 1 0 0.165050 -2.497757 0.000210 11 1 0 2.219991 -1.238449 -0.000050 12 1 0 2.219990 1.238451 -0.000286 13 1 0 -1.771936 -1.139741 -0.866546 14 1 0 -1.771978 1.139625 -0.866669 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0401289 5.0014576 2.5882300 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2293302440 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\CYCLO-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953291. 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) = -230.539655394 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042098 -0.000257330 0.000000024 2 6 -0.001042123 0.000257330 0.000000268 3 6 0.000644670 -0.000195059 -0.000000090 4 6 -0.000299036 0.000840079 0.000000032 5 6 -0.000299010 -0.000840081 -0.000000191 6 6 0.000644631 0.000195055 0.000000021 7 1 -0.000229064 0.000557405 -0.000000201 8 1 0.000336245 0.000270404 0.000484977 9 1 0.000336087 -0.000270414 0.000484897 10 1 -0.000229058 -0.000557405 0.000000100 11 1 0.000253334 -0.000081564 0.000000048 12 1 0.000253339 0.000081570 -0.000000087 13 1 0.000336121 -0.000270468 -0.000484946 14 1 0.000335962 0.000270478 -0.000484854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042123 RMS 0.000418471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544641 RMS 0.000318292 Search for a local minimum. Step number 3 out of a maximum of 81 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= -2.11D-04 DEPred=-2.23D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 8.4853D-01 1.8028D-01 Trust test= 9.47D-01 RLast= 6.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00690 0.01466 0.01606 0.01783 0.02110 Eigenvalues --- 0.02120 0.02422 0.03719 0.03736 0.05133 Eigenvalues --- 0.05553 0.09925 0.10068 0.11233 0.12507 Eigenvalues --- 0.15693 0.16000 0.16000 0.16076 0.21976 Eigenvalues --- 0.22000 0.22849 0.29024 0.31007 0.31007 Eigenvalues --- 0.31007 0.31554 0.33112 0.33561 0.33571 Eigenvalues --- 0.33691 0.34711 0.35317 0.37465 0.54133 Eigenvalues --- 0.59599 RFO step: Lambda=-3.30566503D-05 EMin= 6.89826161D-03 Quartic linear search produced a step of -0.04148. Iteration 1 RMS(Cart)= 0.00222342 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78321 0.00054 -0.00011 0.00151 0.00139 2.78461 R2 2.49275 -0.00057 -0.00017 -0.00061 -0.00078 2.49197 R3 2.02663 0.00026 -0.00010 0.00095 0.00086 2.02749 R4 2.49275 -0.00057 -0.00017 -0.00061 -0.00078 2.49197 R5 2.02663 0.00026 -0.00010 0.00095 0.00086 2.02749 R6 2.86475 -0.00027 -0.00051 0.00084 0.00033 2.86509 R7 2.02887 0.00055 -0.00002 0.00158 0.00156 2.03043 R8 2.95173 0.00154 -0.00001 0.00525 0.00524 2.95697 R9 2.05099 0.00031 0.00014 0.00047 0.00061 2.05160 R10 2.05099 0.00031 0.00014 0.00047 0.00061 2.05160 R11 2.86475 -0.00027 -0.00051 0.00084 0.00033 2.86509 R12 2.05099 0.00031 0.00014 0.00047 0.00061 2.05160 R13 2.05099 0.00031 0.00014 0.00047 0.00061 2.05160 R14 2.02887 0.00055 -0.00002 0.00158 0.00156 2.03043 A1 2.11937 0.00039 0.00011 0.00114 0.00124 2.12061 A2 2.05797 -0.00024 0.00020 -0.00154 -0.00134 2.05663 A3 2.10585 -0.00015 -0.00030 0.00040 0.00010 2.10595 A4 2.11937 0.00039 0.00011 0.00114 0.00124 2.12061 A5 2.05797 -0.00024 0.00020 -0.00154 -0.00134 2.05663 A6 2.10585 -0.00015 -0.00030 0.00040 0.00010 2.10595 A7 2.15479 -0.00045 -0.00022 -0.00108 -0.00131 2.15348 A8 2.10233 0.00046 -0.00009 0.00252 0.00244 2.10477 A9 2.02607 -0.00002 0.00031 -0.00144 -0.00113 2.02494 A10 2.00903 0.00006 0.00012 -0.00005 0.00006 2.00910 A11 1.89151 -0.00032 -0.00023 -0.00306 -0.00328 1.88823 A12 1.89151 -0.00032 -0.00023 -0.00306 -0.00328 1.88823 A13 1.90762 0.00019 0.00049 0.00043 0.00091 1.90853 A14 1.90761 0.00019 0.00049 0.00043 0.00091 1.90853 A15 1.84990 0.00020 -0.00073 0.00581 0.00507 1.85498 A16 2.00903 0.00006 0.00012 -0.00005 0.00006 2.00910 A17 1.90762 0.00019 0.00049 0.00043 0.00091 1.90853 A18 1.90762 0.00019 0.00049 0.00043 0.00091 1.90853 A19 1.89151 -0.00032 -0.00023 -0.00306 -0.00328 1.88823 A20 1.89151 -0.00032 -0.00023 -0.00306 -0.00328 1.88823 A21 1.84990 0.00020 -0.00073 0.00581 0.00507 1.85498 A22 2.15479 -0.00045 -0.00022 -0.00108 -0.00131 2.15348 A23 2.10233 0.00046 -0.00009 0.00252 0.00244 2.10477 A24 2.02607 -0.00002 0.00031 -0.00144 -0.00113 2.02494 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D14 2.14151 0.00005 0.00054 -0.00184 -0.00129 2.14022 D15 -2.14157 -0.00005 -0.00054 0.00182 0.00128 -2.14029 D16 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D17 -1.00007 0.00005 0.00054 -0.00184 -0.00129 -1.00137 D18 1.00003 -0.00005 -0.00054 0.00182 0.00128 1.00131 D19 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D20 2.13295 -0.00023 0.00017 -0.00371 -0.00354 2.12941 D21 -2.13285 0.00023 -0.00017 0.00372 0.00356 -2.12929 D22 -2.13286 0.00023 -0.00017 0.00373 0.00356 -2.12930 D23 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D24 2.01743 0.00046 -0.00033 0.00744 0.00711 2.02454 D25 2.13294 -0.00023 0.00017 -0.00370 -0.00354 2.12941 D26 -2.01734 -0.00046 0.00033 -0.00742 -0.00709 -2.02443 D27 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D28 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D29 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D30 -2.14158 -0.00005 -0.00054 0.00183 0.00128 -2.14030 D31 1.00002 -0.00005 -0.00054 0.00183 0.00128 1.00130 D32 2.14150 0.00005 0.00054 -0.00183 -0.00129 2.14021 D33 -1.00008 0.00005 0.00054 -0.00183 -0.00129 -1.00137 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.004760 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-1.695404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268027 -0.736769 -0.000026 2 6 0 1.268020 0.736781 -0.000165 3 6 0 0.143670 1.425832 -0.000135 4 6 0 -1.229153 0.782375 0.000044 5 6 0 -1.229146 -0.782387 0.000140 6 6 0 0.143683 -1.425831 0.000115 7 1 0 0.160684 2.500153 -0.000233 8 1 0 -1.771920 1.142160 0.868731 9 1 0 -1.771958 -1.142067 0.868841 10 1 0 0.160707 -2.500152 0.000213 11 1 0 2.216779 -1.237750 -0.000043 12 1 0 2.216768 1.237770 -0.000290 13 1 0 -1.772038 -1.142176 -0.868466 14 1 0 -1.772097 1.142050 -0.868577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473550 0.000000 3 C 2.437421 1.318694 0.000000 4 C 2.922962 2.497589 1.516140 0.000000 5 C 2.497589 2.922962 2.600164 1.564762 0.000000 6 C 1.318694 2.437421 2.851663 2.600164 1.516140 7 H 3.421093 2.082229 1.074456 2.209617 3.564645 8 H 3.677824 3.187561 2.122471 1.085660 2.180122 9 H 3.187586 3.677868 3.319466 2.180120 1.085659 10 H 2.082229 3.421093 3.926021 3.564645 2.209617 11 H 1.072899 2.190643 3.375271 3.994416 3.475882 12 H 2.190643 1.072899 2.081611 3.475882 3.994416 13 H 3.187560 3.677823 3.319428 2.180122 1.085660 14 H 3.677866 3.187585 2.122472 1.085659 2.180120 6 7 8 9 10 6 C 0.000000 7 H 3.926021 0.000000 8 H 3.319429 2.516784 0.000000 9 H 2.122472 4.213807 2.284227 0.000000 10 H 1.074456 5.000305 4.213764 2.516764 0.000000 11 H 2.081611 4.266081 4.725300 4.083398 2.412694 12 H 3.375271 2.412694 4.083377 4.725352 4.266081 13 H 2.122471 4.213764 2.869851 1.737307 2.516785 14 H 3.319466 2.516765 1.737307 2.869811 4.213806 11 12 13 14 11 H 0.000000 12 H 2.475520 0.000000 13 H 4.083376 4.725299 0.000000 14 H 4.725351 4.083397 2.284226 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271261 -0.736775 -0.000026 2 6 0 1.271261 0.736775 -0.000165 3 6 0 0.146915 1.425831 -0.000135 4 6 0 -1.225912 0.782381 0.000044 5 6 0 -1.225912 -0.782381 0.000140 6 6 0 0.146914 -1.425831 0.000115 7 1 0 0.163933 2.500153 -0.000234 8 1 0 -1.768677 1.142168 0.868730 9 1 0 -1.768726 -1.142059 0.868840 10 1 0 0.163933 -2.500153 0.000212 11 1 0 2.220012 -1.237760 -0.000043 12 1 0 2.220012 1.237760 -0.000290 13 1 0 -1.768805 -1.142168 -0.868467 14 1 0 -1.768854 1.142059 -0.868577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0287133 5.0062395 2.5868480 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1638685238 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xw6613\Desktop\wiki use\DIELS ALDER\MALEIC ANHYDRIDE WITH DIENE\CYCLO-3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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) = -230.539670690 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128647 -0.000055866 -0.000000054 2 6 -0.000128656 0.000055864 0.000000115 3 6 0.000241951 -0.000106446 -0.000000102 4 6 0.000098086 0.000067510 0.000000016 5 6 0.000098086 -0.000067514 -0.000000103 6 6 0.000241942 0.000106453 0.000000057 7 1 -0.000019077 -0.000088495 -0.000000116 8 1 -0.000084566 -0.000019217 -0.000053593 9 1 -0.000084775 0.000019147 -0.000053805 10 1 -0.000019077 0.000088493 0.000000065 11 1 -0.000022963 0.000054799 0.000000036 12 1 -0.000022962 -0.000054799 -0.000000019 13 1 -0.000084565 0.000019193 0.000053646 14 1 -0.000084778 -0.000019122 0.000053859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241951 RMS 0.000080561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200356 RMS 0.000051130 Search for a local minimum. Step number 4 out of a maximum of 81 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= -1.53D-05 DEPred=-1.70D-05 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4131D-02 Trust test= 9.02D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00690 0.01467 0.01607 0.01785 0.02111 Eigenvalues --- 0.02119 0.02423 0.03727 0.03745 0.05548 Eigenvalues --- 0.05550 0.09924 0.10060 0.11386 0.12499 Eigenvalues --- 0.15232 0.16000 0.16000 0.16092 0.21985 Eigenvalues --- 0.22000 0.23171 0.28740 0.31007 0.31007 Eigenvalues --- 0.31007 0.31391 0.33115 0.33561 0.33587 Eigenvalues --- 0.33691 0.34924 0.35559 0.38506 0.54142 Eigenvalues --- 0.58856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.39828133D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91275 0.08725 Iteration 1 RMS(Cart)= 0.00026495 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78461 -0.00013 -0.00012 -0.00020 -0.00032 2.78429 R2 2.49197 -0.00020 0.00007 -0.00041 -0.00034 2.49163 R3 2.02749 -0.00005 -0.00007 -0.00003 -0.00011 2.02738 R4 2.49197 -0.00020 0.00007 -0.00041 -0.00034 2.49163 R5 2.02749 -0.00005 -0.00007 -0.00003 -0.00011 2.02738 R6 2.86509 0.00004 -0.00003 0.00008 0.00005 2.86514 R7 2.03043 -0.00009 -0.00014 -0.00007 -0.00021 2.03022 R8 2.95697 -0.00003 -0.00046 0.00044 -0.00002 2.95695 R9 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R10 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R11 2.86509 0.00004 -0.00003 0.00008 0.00005 2.86514 R12 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R13 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R14 2.03043 -0.00009 -0.00014 -0.00007 -0.00021 2.03022 A1 2.12061 0.00001 -0.00011 0.00011 0.00000 2.12061 A2 2.05663 -0.00004 0.00012 -0.00033 -0.00021 2.05642 A3 2.10595 0.00003 -0.00001 0.00022 0.00021 2.10615 A4 2.12061 0.00001 -0.00011 0.00011 0.00000 2.12061 A5 2.05663 -0.00004 0.00012 -0.00033 -0.00021 2.05642 A6 2.10595 0.00003 -0.00001 0.00022 0.00021 2.10615 A7 2.15348 0.00005 0.00011 0.00002 0.00013 2.15361 A8 2.10477 -0.00001 -0.00021 0.00026 0.00005 2.10482 A9 2.02494 -0.00005 0.00010 -0.00028 -0.00018 2.02475 A10 2.00910 -0.00006 -0.00001 -0.00013 -0.00013 2.00896 A11 1.88823 0.00007 0.00029 0.00024 0.00053 1.88876 A12 1.88823 0.00007 0.00029 0.00024 0.00053 1.88876 A13 1.90853 -0.00001 -0.00008 -0.00006 -0.00013 1.90840 A14 1.90853 -0.00001 -0.00008 -0.00006 -0.00013 1.90839 A15 1.85498 -0.00005 -0.00044 -0.00025 -0.00069 1.85429 A16 2.00910 -0.00006 -0.00001 -0.00013 -0.00013 2.00896 A17 1.90853 -0.00001 -0.00008 -0.00006 -0.00014 1.90839 A18 1.90853 -0.00001 -0.00008 -0.00005 -0.00013 1.90840 A19 1.88823 0.00007 0.00029 0.00024 0.00053 1.88876 A20 1.88823 0.00007 0.00029 0.00024 0.00053 1.88876 A21 1.85498 -0.00005 -0.00044 -0.00025 -0.00069 1.85429 A22 2.15348 0.00005 0.00011 0.00002 0.00013 2.15361 A23 2.10477 -0.00001 -0.00021 0.00026 0.00005 2.10482 A24 2.02494 -0.00005 0.00010 -0.00028 -0.00018 2.02475 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D14 2.14022 -0.00001 0.00011 0.00001 0.00013 2.14034 D15 -2.14029 0.00001 -0.00011 -0.00003 -0.00014 -2.14043 D16 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D17 -1.00137 -0.00001 0.00011 0.00001 0.00013 -1.00124 D18 1.00131 0.00001 -0.00011 -0.00003 -0.00014 1.00117 D19 0.00005 0.00000 0.00000 0.00001 0.00001 0.00007 D20 2.12941 0.00004 0.00031 0.00019 0.00050 2.12991 D21 -2.12929 -0.00004 -0.00031 -0.00017 -0.00048 -2.12977 D22 -2.12930 -0.00004 -0.00031 -0.00017 -0.00048 -2.12977 D23 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D24 2.02454 -0.00007 -0.00062 -0.00035 -0.00097 2.02357 D25 2.12941 0.00004 0.00031 0.00019 0.00050 2.12991 D26 -2.02443 0.00007 0.00062 0.00037 0.00099 -2.02344 D27 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D28 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D29 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D30 -2.14030 0.00001 -0.00011 -0.00003 -0.00014 -2.14044 D31 1.00130 0.00001 -0.00011 -0.00003 -0.00014 1.00116 D32 2.14021 -0.00001 0.00011 0.00002 0.00013 2.14034 D33 -1.00137 -0.00001 0.00011 0.00002 0.00013 -1.00124 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-3.660496D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4736 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3187 -DE/DX = -0.0002 ! ! R3 R(1,11) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3187 -DE/DX = -0.0002 ! ! R5 R(2,12) 1.0729 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5161 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0745 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.5648 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0857 -DE/DX = 0.0 ! ! R10 R(4,14) 1.0857 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5161 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0857 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0857 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 121.5021 -DE/DX = 0.0 ! ! A2 A(2,1,11) 117.8362 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.6618 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5021 -DE/DX = 0.0 ! ! A5 A(1,2,12) 117.8362 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.6618 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3852 -DE/DX = 0.0001 ! ! A8 A(2,3,7) 120.5945 -DE/DX = 0.0 ! ! A9 A(4,3,7) 116.0203 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1127 -DE/DX = -0.0001 ! ! A11 A(3,4,8) 108.1878 -DE/DX = 0.0001 ! ! A12 A(3,4,14) 108.1879 -DE/DX = 0.0001 ! ! A13 A(5,4,8) 109.3508 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.3506 -DE/DX = 0.0 ! ! A15 A(8,4,14) 106.2824 -DE/DX = 0.0 ! ! A16 A(4,5,6) 115.1127 -DE/DX = -0.0001 ! ! A17 A(4,5,9) 109.3506 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.3507 -DE/DX = 0.0 ! ! A19 A(6,5,9) 108.1879 -DE/DX = 0.0001 ! ! A20 A(6,5,13) 108.1877 -DE/DX = 0.0001 ! ! A21 A(9,5,13) 106.2824 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.3852 -DE/DX = 0.0001 ! ! A23 A(1,6,10) 120.5945 -DE/DX = 0.0 ! ! A24 A(5,6,10) 116.0203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -179.9992 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -179.9991 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0008 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9998 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) -179.9997 -DE/DX = 0.0 ! ! D8 D(11,1,6,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.9997 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D12 D(12,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0022 -DE/DX = 0.0 ! ! D14 D(2,3,4,8) 122.6254 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.6297 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 179.9982 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -57.3742 -DE/DX = 0.0 ! ! D18 D(7,3,4,14) 57.3707 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0031 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 122.006 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -121.9996 -DE/DX = 0.0 ! ! D22 D(8,4,5,6) -121.9997 -DE/DX = 0.0 ! ! D23 D(8,4,5,9) 0.0032 -DE/DX = 0.0 ! ! D24 D(8,4,5,13) 115.9976 -DE/DX = -0.0001 ! ! D25 D(14,4,5,6) 122.0059 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -115.9912 -DE/DX = 0.0001 ! ! D27 D(14,4,5,13) 0.0032 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0024 -DE/DX = 0.0 ! ! D29 D(4,5,6,10) 179.9981 -DE/DX = 0.0 ! ! D30 D(9,5,6,1) -122.6299 -DE/DX = 0.0 ! ! D31 D(9,5,6,10) 57.3705 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 122.6252 -DE/DX = 0.0 ! ! D33 D(13,5,6,10) -57.3744 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268027 -0.736769 -0.000026 2 6 0 1.268020 0.736781 -0.000165 3 6 0 0.143670 1.425832 -0.000135 4 6 0 -1.229153 0.782375 0.000044 5 6 0 -1.229146 -0.782387 0.000140 6 6 0 0.143683 -1.425831 0.000115 7 1 0 0.160684 2.500153 -0.000233 8 1 0 -1.771920 1.142160 0.868731 9 1 0 -1.771958 -1.142067 0.868841 10 1 0 0.160707 -2.500152 0.000213 11 1 0 2.216779 -1.237750 -0.000043 12 1 0 2.216768 1.237770 -0.000290 13 1 0 -1.772038 -1.142176 -0.868466 14 1 0 -1.772097 1.142050 -0.868577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473550 0.000000 3 C 2.437421 1.318694 0.000000 4 C 2.922962 2.497589 1.516140 0.000000 5 C 2.497589 2.922962 2.600164 1.564762 0.000000 6 C 1.318694 2.437421 2.851663 2.600164 1.516140 7 H 3.421093 2.082229 1.074456 2.209617 3.564645 8 H 3.677824 3.187561 2.122471 1.085660 2.180122 9 H 3.187586 3.677868 3.319466 2.180120 1.085659 10 H 2.082229 3.421093 3.926021 3.564645 2.209617 11 H 1.072899 2.190643 3.375271 3.994416 3.475882 12 H 2.190643 1.072899 2.081611 3.475882 3.994416 13 H 3.187560 3.677823 3.319428 2.180122 1.085660 14 H 3.677866 3.187585 2.122472 1.085659 2.180120 6 7 8 9 10 6 C 0.000000 7 H 3.926021 0.000000 8 H 3.319429 2.516784 0.000000 9 H 2.122472 4.213807 2.284227 0.000000 10 H 1.074456 5.000305 4.213764 2.516764 0.000000 11 H 2.081611 4.266081 4.725300 4.083398 2.412694 12 H 3.375271 2.412694 4.083377 4.725352 4.266081 13 H 2.122471 4.213764 2.869851 1.737307 2.516785 14 H 3.319466 2.516765 1.737307 2.869811 4.213806 11 12 13 14 11 H 0.000000 12 H 2.475520 0.000000 13 H 4.083376 4.725299 0.000000 14 H 4.725351 4.083397 2.284226 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271261 -0.736775 -0.000026 2 6 0 1.271261 0.736775 -0.000165 3 6 0 0.146915 1.425831 -0.000135 4 6 0 -1.225912 0.782381 0.000044 5 6 0 -1.225912 -0.782381 0.000140 6 6 0 0.146914 -1.425831 0.000115 7 1 0 0.163933 2.500153 -0.000234 8 1 0 -1.768677 1.142168 0.868730 9 1 0 -1.768726 -1.142059 0.868840 10 1 0 0.163933 -2.500153 0.000212 11 1 0 2.220012 -1.237760 -0.000043 12 1 0 2.220012 1.237760 -0.000290 13 1 0 -1.768805 -1.142168 -0.868467 14 1 0 -1.768854 1.142059 -0.868577 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0287133 5.0062395 2.5868480 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16986 -11.16952 -11.16837 -11.16815 -11.16327 Alpha occ. eigenvalues -- -11.16274 -1.12510 -1.01449 -1.00476 -0.85589 Alpha occ. eigenvalues -- -0.80126 -0.69029 -0.65397 -0.62316 -0.59191 Alpha occ. eigenvalues -- -0.58203 -0.53220 -0.51350 -0.46871 -0.44998 Alpha occ. eigenvalues -- -0.42888 -0.29880 Alpha virt. eigenvalues -- 0.13774 0.26100 0.29174 0.30296 0.30702 Alpha virt. eigenvalues -- 0.32725 0.35391 0.35454 0.38240 0.42204 Alpha virt. eigenvalues -- 0.42657 0.44787 0.46477 0.55719 0.70350 Alpha virt. eigenvalues -- 0.79666 0.88204 0.91805 0.93981 0.98131 Alpha virt. eigenvalues -- 1.02452 1.04397 1.05385 1.07877 1.10911 Alpha virt. eigenvalues -- 1.11166 1.13605 1.13909 1.20265 1.24154 Alpha virt. eigenvalues -- 1.31902 1.32463 1.33587 1.36308 1.39253 Alpha virt. eigenvalues -- 1.41919 1.43929 1.44471 1.45747 1.54887 Alpha virt. eigenvalues -- 1.63532 1.70874 1.74618 1.81460 2.01509 Alpha virt. eigenvalues -- 2.19985 2.28925 2.89415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207068 0.339173 -0.099201 0.002095 -0.086873 0.556140 2 C 0.339173 5.207068 0.556140 -0.086873 0.002095 -0.099201 3 C -0.099201 0.556140 5.251154 0.279220 -0.058160 -0.007347 4 C 0.002095 -0.086873 0.279220 5.409423 0.248568 -0.058160 5 C -0.086873 0.002095 -0.058160 0.248568 5.409423 0.279220 6 C 0.556140 -0.099201 -0.007347 -0.058160 0.279220 5.251154 7 H 0.002725 -0.041186 0.403405 -0.036925 0.001980 -0.000159 8 H -0.000159 0.001678 -0.051077 0.389058 -0.041056 0.003111 9 H 0.001679 -0.000159 0.003111 -0.041056 0.389059 -0.051076 10 H -0.041186 0.002725 -0.000159 0.001980 -0.036925 0.403405 11 H 0.401629 -0.032059 0.002026 0.000082 0.002202 -0.037286 12 H -0.032059 0.401629 -0.037286 0.002202 0.000082 0.002026 13 H 0.001678 -0.000159 0.003111 -0.041056 0.389058 -0.051077 14 H -0.000159 0.001679 -0.051076 0.389059 -0.041056 0.003111 7 8 9 10 11 12 1 C 0.002725 -0.000159 0.001679 -0.041186 0.401629 -0.032059 2 C -0.041186 0.001678 -0.000159 0.002725 -0.032059 0.401629 3 C 0.403405 -0.051077 0.003111 -0.000159 0.002026 -0.037286 4 C -0.036925 0.389058 -0.041056 0.001980 0.000082 0.002202 5 C 0.001980 -0.041056 0.389059 -0.036925 0.002202 0.000082 6 C -0.000159 0.003111 -0.051076 0.403405 -0.037286 0.002026 7 H 0.450314 -0.000804 -0.000031 0.000002 -0.000035 -0.002128 8 H -0.000804 0.506361 -0.005688 -0.000031 -0.000001 -0.000045 9 H -0.000031 -0.005688 0.506361 -0.000804 -0.000045 -0.000001 10 H 0.000002 -0.000031 -0.000804 0.450314 -0.002128 -0.000035 11 H -0.000035 -0.000001 -0.000045 -0.002128 0.437377 -0.000688 12 H -0.002128 -0.000045 -0.000001 -0.000035 -0.000688 0.437377 13 H -0.000031 0.002156 -0.029192 -0.000804 -0.000045 -0.000001 14 H -0.000804 -0.029192 0.002156 -0.000031 -0.000001 -0.000045 13 14 1 C 0.001678 -0.000159 2 C -0.000159 0.001679 3 C 0.003111 -0.051076 4 C -0.041056 0.389059 5 C 0.389058 -0.041056 6 C -0.051077 0.003111 7 H -0.000031 -0.000804 8 H 0.002156 -0.029192 9 H -0.029192 0.002156 10 H -0.000804 -0.000031 11 H -0.000045 -0.000001 12 H -0.000001 -0.000045 13 H 0.506361 -0.005688 14 H -0.005688 0.506361 Mulliken charges: 1 1 C -0.252550 2 C -0.252550 3 C -0.193858 4 C -0.457617 5 C -0.457617 6 C -0.193858 7 H 0.223677 8 H 0.225689 9 H 0.225688 10 H 0.223677 11 H 0.228971 12 H 0.228971 13 H 0.225689 14 H 0.225688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023579 2 C -0.023579 3 C 0.029819 4 C -0.006240 5 C -0.006240 6 C 0.029819 Electronic spatial extent (au): = 517.8233 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5067 Y= 0.0000 Z= 0.0000 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5566 YY= -34.7116 ZZ= -40.4223 XY= 0.0000 XZ= -0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0068 YY= 1.8519 ZZ= -3.8588 XY= 0.0000 XZ= -0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4517 YYY= 0.0000 ZZZ= 0.0011 XYY= 0.1315 XXY= 0.0000 XXZ= -0.0011 XZZ= -4.6986 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5384 YYYY= -299.5598 ZZZZ= -54.6359 XXXY= 0.0000 XXXZ= 0.0090 YYYX= 0.0000 YYYZ= 0.0075 ZZZX= 0.0104 ZZZY= 0.0128 XXYY= -104.9149 XXZZ= -64.3984 YYZZ= -68.2038 XXYZ= 0.0030 YYXZ= 0.0028 ZZXY= 0.0000 N-N= 2.181638685238D+02 E-N=-9.722824780430D+02 KE= 2.301490915851D+02 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RHF|3-21G|C6H8|XW6613|02-Dec-2015| 0||# opt=noeigen hf/3-21g geom=connectivity||Cyclohexadiene Optimisati on||0,1|C,1.2680267644,-0.7367694698,-0.0000256656|C,1.268020062,0.736 7808475,-0.0001649494|C,0.1436700334,1.4258318719,-0.0001351244|C,-1.2 291531579,0.7823754791,0.000044098|C,-1.2291460404,-0.7823867993,0.000 139992|C,0.1436830152,-1.4258307218,0.0001148941|H,0.1606839555,2.5001 533592,-0.000233208|H,-1.7719201483,1.1421601289,0.8687305107|H,-1.771 9583544,-1.1420672831,0.8688407716|H,0.1607067127,-2.500152052,0.00021 27053|H,2.2167793838,-1.2377501492,-0.0000430775|H,2.2167681173,1.2377 701522,-0.0002897215|H,-1.7720381896,-1.1421757735,-0.8684664808|H,-1. 7720971537,1.14205041,-0.8685767446||Version=EM64W-G09RevD.01|State=1- A|HF=-230.5396707|RMSD=3.036e-009|RMSF=8.056e-005|Dipole=-0.1993452,-0 .0000009,0.000015|Quadrupole=1.4920417,1.3768553,-2.8688971,0.0000005, -0.000327,-0.0003804|PG=C01 [X(C6H8)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 02 15:18:17 2015.