Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 161576. 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. 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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 09-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclo hexa13diene 631G.chk Default route: MaxDisk=10GB ----------------------------------- # opt hf/6-31g(d) geom=connectivity ----------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Cyclohexa13diene 631G --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00037 -0.69757 1.2081 C 0.00037 0.69757 1.2081 C 0.00005 1.39511 -0.00009 C 0.00005 0.69751 -1.208 C -0.00005 -0.69751 -1.208 C -0.00005 -1.39511 -0.00009 H 0.00012 -1.24748 2.16041 H -0.00012 1.24748 2.16041 H -0.00015 2.49476 -0.00004 H -0.00008 1.24722 -2.16042 H 0.00008 -1.24722 -2.16042 H 0.00015 -2.49476 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3951 estimate D2E/DX2 ! ! R3 R(1,7) 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.3951 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3949 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.395 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3949 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(6,12) 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9995 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0043 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9961 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9995 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0043 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9961 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.993 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.9966 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0104 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0075 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0002 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9923 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0075 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.9923 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.0002 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.993 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.9966 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.0104 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.065 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9854 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9854 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0941 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.05 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9525 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9705 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.032 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.05 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9525 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9705 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.032 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0201 estimate D2E/DX2 ! ! D14 D(2,3,4,10) -179.9931 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -179.9824 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0044 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.0052 estimate D2E/DX2 ! ! D18 D(3,4,5,11) -179.992 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -179.992 estimate D2E/DX2 ! ! D20 D(10,4,5,11) 0.0212 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0201 estimate D2E/DX2 ! ! D22 D(4,5,6,12) -179.9824 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -179.9931 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 0.0044 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697510 -1.208001 5 6 0 -0.000054 -0.697510 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247478 2.160409 8 1 0 -0.000121 1.247478 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395135 0.000000 3 C 2.416406 1.395097 0.000000 4 C 2.789945 2.416103 1.394877 0.000000 5 C 2.416103 2.789945 2.416212 1.395019 0.000000 6 C 1.395097 2.416406 2.790212 2.416212 1.394877 7 H 1.099677 2.165661 3.413358 3.889622 3.413012 8 H 2.165661 1.099677 2.165540 3.413012 3.889622 9 H 3.413287 2.165523 1.099650 2.165473 3.413171 10 H 3.889622 3.413075 2.165386 1.099677 2.165429 11 H 3.413075 3.889622 3.413051 2.165429 1.099677 12 H 2.165523 3.413287 3.889862 3.413171 2.165473 6 7 8 9 10 6 C 0.000000 7 H 2.165540 0.000000 8 H 3.413358 2.494955 0.000000 9 H 3.889862 4.321093 2.494641 0.000000 10 H 3.413051 4.989299 4.320832 2.494717 0.000000 11 H 2.165386 4.320832 4.989299 4.320840 2.494441 12 H 1.099650 2.494641 4.321093 4.989513 4.320840 11 12 11 H 0.000000 12 H 2.494717 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000370 -0.697567 1.208102 2 6 0 0.000370 0.697567 1.208102 3 6 0 0.000054 1.395106 -0.000093 4 6 0 0.000054 0.697510 -1.208001 5 6 0 -0.000054 -0.697510 -1.208001 6 6 0 -0.000054 -1.395106 -0.000093 7 1 0 0.000121 -1.247478 2.160409 8 1 0 -0.000121 1.247478 2.160409 9 1 0 -0.000153 2.494756 -0.000037 10 1 0 -0.000079 1.247220 -2.160423 11 1 0 0.000079 -1.247220 -2.160423 12 1 0 0.000153 -2.494756 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6869576 5.6858382 2.8431990 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted cartesian basis functions of B symmetry. There are 51 symmetry adapted basis functions of A symmetry. There are 51 symmetry adapted basis functions of B symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.0304313782 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 102 RedAO= T EigKep= 3.67D-04 NBF= 51 51 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 51 51 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=20764022. 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) = -230.700218543 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.23600 -11.23544 -11.23544 -11.23425 -11.23425 Alpha occ. eigenvalues -- -11.23367 -1.14286 -1.00696 -1.00691 -0.81482 Alpha occ. eigenvalues -- -0.81480 -0.69839 -0.63273 -0.61161 -0.57886 Alpha occ. eigenvalues -- -0.57880 -0.49541 -0.48665 -0.48663 -0.33005 Alpha occ. eigenvalues -- -0.33001 Alpha virt. eigenvalues -- 0.14688 0.14690 0.22869 0.28933 0.28934 Alpha virt. eigenvalues -- 0.32897 0.32898 0.33171 0.36623 0.47031 Alpha virt. eigenvalues -- 0.47034 0.49667 0.49667 0.65922 0.73807 Alpha virt. eigenvalues -- 0.75535 0.77765 0.77803 0.78917 0.83161 Alpha virt. eigenvalues -- 0.83162 0.84301 0.84305 0.84698 0.84705 Alpha virt. eigenvalues -- 0.91297 0.91297 0.99439 1.10217 1.10220 Alpha virt. eigenvalues -- 1.10915 1.10916 1.11999 1.18610 1.18611 Alpha virt. eigenvalues -- 1.19254 1.24487 1.30438 1.30442 1.38797 Alpha virt. eigenvalues -- 1.38804 1.45606 1.51719 1.66296 1.68896 Alpha virt. eigenvalues -- 1.68901 1.76615 1.76618 1.79601 1.79607 Alpha virt. eigenvalues -- 2.04413 2.09240 2.15125 2.15459 2.28767 Alpha virt. eigenvalues -- 2.28775 2.39273 2.39282 2.46804 2.46818 Alpha virt. eigenvalues -- 2.47321 2.47322 2.63754 2.63755 2.64774 Alpha virt. eigenvalues -- 2.87419 2.87427 3.00168 3.06454 3.06456 Alpha virt. eigenvalues -- 3.08165 3.08414 3.08418 3.39387 3.78113 Alpha virt. eigenvalues -- 4.50954 4.53977 4.53983 4.75231 4.75234 Alpha virt. eigenvalues -- 5.09218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.894237 0.551218 -0.044848 -0.032729 -0.044871 0.551112 2 C 0.551218 4.894237 0.551112 -0.044871 -0.032729 -0.044848 3 C -0.044848 0.551112 4.894125 0.551250 -0.044846 -0.032711 4 C -0.032729 -0.044871 0.551250 4.894121 0.551149 -0.044846 5 C -0.044871 -0.032729 -0.044846 0.551149 4.894121 0.551250 6 C 0.551112 -0.044848 -0.032711 -0.044846 0.551250 4.894125 7 H 0.380915 -0.029961 0.002370 0.000165 0.002372 -0.029978 8 H -0.029961 0.380915 -0.029978 0.002372 0.000165 0.002370 9 H 0.002371 -0.029973 0.380919 -0.029964 0.002371 0.000165 10 H 0.000165 0.002373 -0.029977 0.380922 -0.029980 0.002372 11 H 0.002373 0.000165 0.002372 -0.029980 0.380922 -0.029977 12 H -0.029973 0.002371 0.000165 0.002371 -0.029964 0.380919 7 8 9 10 11 12 1 C 0.380915 -0.029961 0.002371 0.000165 0.002373 -0.029973 2 C -0.029961 0.380915 -0.029973 0.002373 0.000165 0.002371 3 C 0.002370 -0.029978 0.380919 -0.029977 0.002372 0.000165 4 C 0.000165 0.002372 -0.029964 0.380922 -0.029980 0.002371 5 C 0.002372 0.000165 0.002371 -0.029980 0.380922 -0.029964 6 C -0.029978 0.002370 0.000165 0.002372 -0.029977 0.380919 7 H 0.477411 -0.001535 -0.000101 0.000009 -0.000101 -0.001536 8 H -0.001535 0.477411 -0.001536 -0.000101 0.000009 -0.000101 9 H -0.000101 -0.001536 0.477386 -0.001538 -0.000101 0.000009 10 H 0.000009 -0.000101 -0.001538 0.477437 -0.001540 -0.000101 11 H -0.000101 0.000009 -0.000101 -0.001540 0.477437 -0.001538 12 H -0.001536 -0.000101 0.000009 -0.000101 -0.001538 0.477386 Mulliken charges: 1 1 C -0.200008 2 C -0.200008 3 C -0.199952 4 C -0.199961 5 C -0.199961 6 C -0.199952 7 H 0.199970 8 H 0.199970 9 H 0.199993 10 H 0.199958 11 H 0.199958 12 H 0.199993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000038 2 C -0.000038 3 C 0.000041 4 C -0.000003 5 C -0.000003 6 C 0.000041 Electronic spatial extent (au): = 460.0326 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= -40.0372 YY= -31.4294 ZZ= -31.4320 XY= -0.0019 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7377 YY= 2.8701 ZZ= 2.8675 XY= -0.0019 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0015 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0030 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.3288 YYYY= -267.2108 ZZZZ= -267.1878 XXXY= -0.0115 XXXZ= 0.0000 YYYX= -0.0185 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.5288 XXZZ= -62.5217 YYZZ= -89.0684 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0087 N-N= 2.030304313782D+02 E-N=-9.427594141895D+02 KE= 2.301472151494D+02 Symmetry A KE= 1.167309444297D+02 Symmetry B KE= 1.134162707197D+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 0.000181778 -0.003549803 0.006292971 2 6 -0.000181778 0.003549803 0.006292971 3 6 0.000034867 0.007267509 0.000144934 4 6 -0.000037152 0.003649597 -0.006432229 5 6 0.000037152 -0.003649597 -0.006432229 6 6 -0.000034867 -0.007267509 0.000144934 7 1 -0.000047244 0.008668639 -0.014984924 8 1 0.000047244 -0.008668639 -0.014984924 9 1 0.000017830 -0.017294738 -0.000011247 10 1 0.000005557 -0.008649464 0.014990495 11 1 -0.000005557 0.008649464 0.014990495 12 1 -0.000017830 0.017294738 -0.000011247 ------------------------------------------------------------------- Cartesian Forces: Max 0.017294738 RMS 0.007667033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017311665 RMS 0.006663542 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33718 0.33721 0.33721 0.42110 Eigenvalues --- 0.42120 0.46440 0.46449 0.46462 0.46475 RFO step: Lambda=-6.50383756D-03 EMin= 2.15331001D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02489447 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 5.82D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63642 -0.01015 0.00000 -0.02157 -0.02157 2.61485 R2 2.63635 -0.01004 0.00000 -0.02133 -0.02133 2.61502 R3 2.07809 -0.01731 0.00000 -0.05037 -0.05037 2.02772 R4 2.63635 -0.01004 0.00000 -0.02133 -0.02133 2.61502 R5 2.07809 -0.01731 0.00000 -0.05037 -0.05037 2.02772 R6 2.63594 -0.00991 0.00000 -0.02102 -0.02102 2.61492 R7 2.07804 -0.01729 0.00000 -0.05032 -0.05032 2.02772 R8 2.63620 -0.01000 0.00000 -0.02120 -0.02120 2.61500 R9 2.07809 -0.01731 0.00000 -0.05036 -0.05036 2.02773 R10 2.63594 -0.00991 0.00000 -0.02102 -0.02102 2.61492 R11 2.07809 -0.01731 0.00000 -0.05036 -0.05036 2.02773 R12 2.07804 -0.01729 0.00000 -0.05032 -0.05032 2.02772 A1 2.09439 0.00002 0.00000 0.00001 0.00001 2.09439 A2 2.09447 -0.00002 0.00000 -0.00009 -0.00009 2.09438 A3 2.09433 0.00001 0.00000 0.00008 0.00008 2.09441 A4 2.09439 0.00002 0.00000 0.00001 0.00001 2.09439 A5 2.09447 -0.00002 0.00000 -0.00009 -0.00009 2.09438 A6 2.09433 0.00001 0.00000 0.00008 0.00008 2.09441 A7 2.09427 0.00003 0.00000 0.00014 0.00014 2.09441 A8 2.09434 0.00000 0.00000 0.00000 0.00000 2.09433 A9 2.09458 -0.00003 0.00000 -0.00013 -0.00013 2.09444 A10 2.09453 -0.00005 0.00000 -0.00014 -0.00014 2.09438 A11 2.09440 0.00002 0.00000 0.00006 0.00006 2.09446 A12 2.09426 0.00003 0.00000 0.00009 0.00009 2.09435 A13 2.09453 -0.00005 0.00000 -0.00014 -0.00014 2.09438 A14 2.09426 0.00003 0.00000 0.00009 0.00009 2.09435 A15 2.09440 0.00002 0.00000 0.00006 0.00006 2.09446 A16 2.09427 0.00003 0.00000 0.00014 0.00014 2.09441 A17 2.09434 0.00000 0.00000 0.00000 0.00000 2.09433 A18 2.09458 -0.00003 0.00000 -0.00013 -0.00013 2.09444 D1 0.00113 -0.00004 0.00000 -0.00138 -0.00138 -0.00024 D2 3.14134 0.00000 0.00000 0.00009 0.00009 3.14142 D3 3.14134 0.00000 0.00000 0.00009 0.00009 3.14142 D4 -0.00164 0.00004 0.00000 0.00155 0.00155 -0.00009 D5 -0.00087 0.00003 0.00000 0.00104 0.00104 0.00017 D6 3.14076 0.00003 0.00000 0.00098 0.00098 -3.14144 D7 -3.14108 -0.00001 0.00000 -0.00042 -0.00042 -3.14150 D8 0.00056 -0.00001 0.00000 -0.00048 -0.00048 0.00008 D9 -0.00087 0.00003 0.00000 0.00104 0.00104 0.00017 D10 3.14076 0.00003 0.00000 0.00098 0.00098 -3.14144 D11 -3.14108 -0.00001 0.00000 -0.00042 -0.00042 -3.14150 D12 0.00056 -0.00001 0.00000 -0.00048 -0.00048 0.00008 D13 0.00035 -0.00001 0.00000 -0.00037 -0.00037 -0.00002 D14 -3.14147 0.00000 0.00000 -0.00018 -0.00018 3.14154 D15 -3.14129 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D16 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D17 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D18 -3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14157 D19 -3.14145 0.00000 0.00000 -0.00016 -0.00016 3.14157 D20 0.00037 -0.00001 0.00000 -0.00036 -0.00036 0.00001 D21 0.00035 -0.00001 0.00000 -0.00037 -0.00037 -0.00002 D22 -3.14129 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D23 -3.14147 0.00000 0.00000 -0.00018 -0.00018 3.14154 D24 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 Item Value Threshold Converged? Maximum Force 0.017312 0.000450 NO RMS Force 0.006664 0.000300 NO Maximum Displacement 0.071756 0.001800 NO RMS Displacement 0.024895 0.001200 NO Predicted change in Energy=-3.310222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000078 -0.691860 1.198387 2 6 0 -0.000078 0.691860 1.198387 3 6 0 -0.000012 1.383761 -0.000026 4 6 0 0.000010 0.691899 -1.198402 5 6 0 -0.000010 -0.691899 -1.198402 6 6 0 0.000012 -1.383761 -0.000026 7 1 0 0.000183 -1.228359 2.127658 8 1 0 -0.000183 1.228359 2.127658 9 1 0 0.000010 2.456785 0.000039 10 1 0 0.000012 1.228369 -2.127699 11 1 0 -0.000012 -1.228369 -2.127699 12 1 0 -0.000010 -2.456785 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383719 0.000000 3 C 2.396747 1.383807 0.000000 4 C 2.767560 2.396789 1.383755 0.000000 5 C 2.396789 2.767560 2.396763 1.383799 0.000000 6 C 1.383807 2.396747 2.767523 2.396763 1.383755 7 H 1.073022 2.133257 3.369008 3.840582 3.369045 8 H 2.133257 1.073022 2.133352 3.369045 3.840582 9 H 3.368976 2.133307 1.073023 2.133327 3.369046 10 H 3.840590 3.369079 2.133340 1.073030 2.133313 11 H 3.369079 3.840590 3.369008 2.133313 1.073030 12 H 2.133307 3.368976 3.840546 3.369046 2.133327 6 7 8 9 10 6 C 0.000000 7 H 2.133352 0.000000 8 H 3.369008 2.456718 0.000000 9 H 3.840546 4.255237 2.456785 0.000000 10 H 3.369008 4.913611 4.255357 2.456883 0.000000 11 H 2.133340 4.255357 4.913611 4.255306 2.456739 12 H 1.073023 2.456785 4.255237 4.913569 4.255306 11 12 11 H 0.000000 12 H 2.456883 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000044 -0.691860 1.198399 2 6 0 -0.000044 0.691860 1.198399 3 6 0 0.000056 1.383761 -0.000014 4 6 0 0.000044 0.691899 -1.198390 5 6 0 -0.000044 -0.691899 -1.198390 6 6 0 -0.000056 -1.383761 -0.000014 7 1 0 0.000122 -1.228359 2.127670 8 1 0 -0.000122 1.228359 2.127670 9 1 0 0.000131 2.456785 0.000051 10 1 0 0.000072 1.228369 -2.127687 11 1 0 -0.000072 -1.228369 -2.127687 12 1 0 -0.000131 -2.456785 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7968711 5.7966307 2.8983755 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted cartesian basis functions of B symmetry. There are 51 symmetry adapted basis functions of A symmetry. There are 51 symmetry adapted basis functions of B symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.1873101626 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 102 RedAO= T EigKep= 3.35D-04 NBF= 51 51 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 51 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 symmetry-blocked form, NReq=20764022. 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) = -230.703070660 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0006 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 -0.000015957 -0.000377757 0.000571538 2 6 0.000015957 0.000377757 0.000571538 3 6 -0.000007679 0.000684029 0.000021805 4 6 0.000000414 0.000327476 -0.000593423 5 6 -0.000000414 -0.000327476 -0.000593423 6 6 0.000007679 -0.000684029 0.000021805 7 1 -0.000004668 -0.001018484 0.001754546 8 1 0.000004668 0.001018484 0.001754546 9 1 -0.000003686 0.002027790 -0.000006468 10 1 0.000001982 0.001017134 -0.001747999 11 1 -0.000001982 -0.001017134 -0.001747999 12 1 0.000003686 -0.002027790 -0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027790 RMS 0.000872902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748250 RMS 0.001127457 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-03 DEPred=-3.31D-03 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0170D-01 Trust test= 8.62D-01 RLast= 1.34D-01 DXMaxT set to 4.02D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33720 0.33721 0.35592 0.42053 Eigenvalues --- 0.42061 0.46440 0.46462 0.46467 0.51411 RFO step: Lambda=-1.95770741D-05 EMin= 2.15330865D-02 Quartic linear search produced a step of -0.12149. Iteration 1 RMS(Cart)= 0.00356015 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.67D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00275 0.00262 0.00235 0.00497 2.61982 R2 2.61502 0.00269 0.00259 0.00227 0.00486 2.61988 R3 2.02772 0.00203 0.00612 -0.00152 0.00460 2.03232 R4 2.61502 0.00269 0.00259 0.00227 0.00486 2.61988 R5 2.02772 0.00203 0.00612 -0.00152 0.00460 2.03232 R6 2.61492 0.00271 0.00255 0.00234 0.00489 2.61981 R7 2.02772 0.00203 0.00611 -0.00151 0.00460 2.03232 R8 2.61500 0.00270 0.00258 0.00231 0.00489 2.61989 R9 2.02773 0.00202 0.00612 -0.00153 0.00458 2.03232 R10 2.61492 0.00271 0.00255 0.00234 0.00489 2.61981 R11 2.02773 0.00202 0.00612 -0.00153 0.00458 2.03232 R12 2.02772 0.00203 0.00611 -0.00151 0.00460 2.03232 A1 2.09439 0.00000 0.00000 0.00001 0.00000 2.09440 A2 2.09438 0.00000 0.00001 0.00001 0.00002 2.09440 A3 2.09441 0.00000 -0.00001 -0.00002 -0.00003 2.09438 A4 2.09439 0.00000 0.00000 0.00001 0.00000 2.09440 A5 2.09438 0.00000 0.00001 0.00001 0.00002 2.09440 A6 2.09441 0.00000 -0.00001 -0.00002 -0.00003 2.09438 A7 2.09441 -0.00001 -0.00002 0.00000 -0.00002 2.09439 A8 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A9 2.09444 0.00000 0.00002 -0.00004 -0.00003 2.09442 A10 2.09438 0.00001 0.00002 0.00000 0.00002 2.09440 A11 2.09446 -0.00001 -0.00001 -0.00004 -0.00005 2.09441 A12 2.09435 0.00000 -0.00001 0.00004 0.00003 2.09438 A13 2.09438 0.00001 0.00002 0.00000 0.00002 2.09440 A14 2.09435 0.00000 -0.00001 0.00004 0.00003 2.09438 A15 2.09446 -0.00001 -0.00001 -0.00004 -0.00005 2.09441 A16 2.09441 -0.00001 -0.00002 0.00000 -0.00002 2.09439 A17 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A18 2.09444 0.00000 0.00002 -0.00004 -0.00003 2.09442 D1 -0.00024 0.00001 0.00017 -0.00008 0.00009 -0.00015 D2 3.14142 0.00000 -0.00001 0.00021 0.00020 -3.14156 D3 3.14142 0.00000 -0.00001 0.00021 0.00020 -3.14156 D4 -0.00009 0.00000 -0.00019 0.00049 0.00030 0.00021 D5 0.00017 -0.00001 -0.00013 0.00007 -0.00005 0.00012 D6 -3.14144 0.00000 -0.00012 0.00010 -0.00002 -3.14146 D7 -3.14150 0.00000 0.00005 -0.00021 -0.00016 3.14153 D8 0.00008 0.00000 0.00006 -0.00018 -0.00013 -0.00005 D9 0.00017 -0.00001 -0.00013 0.00007 -0.00005 0.00012 D10 -3.14144 0.00000 -0.00012 0.00010 -0.00002 -3.14146 D11 -3.14150 0.00000 0.00005 -0.00021 -0.00016 3.14153 D12 0.00008 0.00000 0.00006 -0.00018 -0.00013 -0.00005 D13 -0.00002 0.00000 0.00005 -0.00007 -0.00003 -0.00005 D14 3.14154 0.00000 0.00002 0.00003 0.00005 3.14159 D15 3.14159 0.00000 0.00004 -0.00010 -0.00006 3.14153 D16 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D17 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00001 D18 3.14157 0.00000 0.00002 -0.00003 -0.00001 3.14156 D19 3.14157 0.00000 0.00002 -0.00003 -0.00001 3.14156 D20 0.00001 0.00000 0.00004 -0.00014 -0.00009 -0.00008 D21 -0.00002 0.00000 0.00005 -0.00007 -0.00003 -0.00005 D22 3.14159 0.00000 0.00004 -0.00010 -0.00006 3.14153 D23 3.14154 0.00000 0.00002 0.00003 0.00005 3.14159 D24 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-7.056732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 -0.693175 1.200620 2 6 0 -0.000069 0.693175 1.200620 3 6 0 -0.000047 1.386369 -0.000018 4 6 0 -0.000027 0.693193 -1.200626 5 6 0 0.000027 -0.693193 -1.200626 6 6 0 0.000047 -1.386369 -0.000018 7 1 0 0.000025 -1.230912 2.131988 8 1 0 -0.000025 1.230912 2.131988 9 1 0 -0.000029 2.461826 0.000000 10 1 0 -0.000011 1.230904 -2.132007 11 1 0 0.000011 -1.230904 -2.132007 12 1 0 0.000029 -2.461826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386350 0.000000 3 C 2.401257 1.386381 0.000000 4 C 2.772724 2.401246 1.386344 0.000000 5 C 2.401246 2.772724 2.401257 1.386385 0.000000 6 C 1.386381 2.401257 2.772738 2.401257 1.386344 7 H 1.075457 2.137652 3.375739 3.848180 3.375716 8 H 2.137652 1.075457 2.137666 3.375716 3.848180 9 H 3.375725 2.137666 1.075457 2.137654 3.375743 10 H 3.848179 3.375731 2.137649 1.075456 2.137667 11 H 3.375731 3.848179 3.375721 2.137667 1.075456 12 H 2.137666 3.375725 3.848195 3.375743 2.137654 6 7 8 9 10 6 C 0.000000 7 H 2.137666 0.000000 8 H 3.375739 2.461825 0.000000 9 H 3.848195 4.263999 2.461813 0.000000 10 H 3.375721 4.923636 4.263995 2.461833 0.000000 11 H 2.137649 4.263995 4.923636 4.264002 2.461808 12 H 1.075457 2.461813 4.263999 4.923652 4.264002 11 12 11 H 0.000000 12 H 2.461833 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000049 -0.693175 1.200628 2 6 0 -0.000049 0.693175 1.200628 3 6 0 -0.000007 1.386369 -0.000011 4 6 0 -0.000007 0.693193 -1.200618 5 6 0 0.000007 -0.693193 -1.200618 6 6 0 0.000007 -1.386369 -0.000011 7 1 0 -0.000011 -1.230912 2.131996 8 1 0 0.000011 1.230912 2.131996 9 1 0 0.000043 2.461826 0.000008 10 1 0 0.000025 1.230904 -2.131999 11 1 0 -0.000025 -1.230904 -2.131999 12 1 0 -0.000043 -2.461826 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7747232 5.7746640 2.8873468 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted cartesian basis functions of B symmetry. There are 51 symmetry adapted basis functions of A symmetry. There are 51 symmetry adapted basis functions of B symmetry. 102 basis functions, 192 primitive gaussians, 102 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.7917645449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 6 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= 102 RedAO= T EigKep= 3.41D-04 NBF= 51 51 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 51 51 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\Cyclohexa13diene 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=20764022. 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) = -230.703136702 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0008 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 -0.000022502 0.000148837 -0.000277968 2 6 0.000022502 -0.000148837 -0.000277968 3 6 -0.000002928 -0.000315289 0.000015014 4 6 0.000006198 -0.000172830 0.000264086 5 6 -0.000006198 0.000172830 0.000264086 6 6 0.000002928 0.000315289 0.000015014 7 1 0.000005058 -0.000053759 0.000095097 8 1 -0.000005058 0.000053759 0.000095097 9 1 -0.000003286 0.000108719 -0.000001501 10 1 -0.000001213 0.000055819 -0.000094728 11 1 0.000001213 -0.000055819 -0.000094728 12 1 0.000003286 -0.000108719 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315289 RMS 0.000136443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216674 RMS 0.000077767 Search for a local minimum. Step number 3 out of a maximum of 64 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= -6.60D-05 DEPred=-7.06D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 6.7557D-01 4.9367D-02 Trust test= 9.36D-01 RLast= 1.65D-02 DXMaxT set to 4.02D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02155 0.02155 0.02156 0.02156 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33718 Eigenvalues --- 0.33718 0.33720 0.33721 0.35074 0.42066 Eigenvalues --- 0.42074 0.46440 0.46462 0.46467 0.56090 RFO step: Lambda=-6.79885697D-07 EMin= 2.15331432D-02 Quartic linear search produced a step of -0.02206. Iteration 1 RMS(Cart)= 0.00014221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61982 -0.00020 -0.00011 -0.00029 -0.00040 2.61942 R2 2.61988 -0.00021 -0.00011 -0.00031 -0.00042 2.61946 R3 2.03232 0.00011 -0.00010 0.00046 0.00036 2.03267 R4 2.61988 -0.00021 -0.00011 -0.00031 -0.00042 2.61946 R5 2.03232 0.00011 -0.00010 0.00046 0.00036 2.03267 R6 2.61981 -0.00020 -0.00011 -0.00028 -0.00039 2.61942 R7 2.03232 0.00011 -0.00010 0.00046 0.00035 2.03267 R8 2.61989 -0.00022 -0.00011 -0.00032 -0.00043 2.61946 R9 2.03232 0.00011 -0.00010 0.00046 0.00036 2.03268 R10 2.61981 -0.00020 -0.00011 -0.00028 -0.00039 2.61942 R11 2.03232 0.00011 -0.00010 0.00046 0.00036 2.03268 R12 2.03232 0.00011 -0.00010 0.00046 0.00035 2.03267 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A6 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A7 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A8 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A9 2.09442 0.00000 0.00000 -0.00001 -0.00001 2.09440 A10 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A11 2.09441 0.00000 0.00000 -0.00001 0.00000 2.09440 A12 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A13 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A14 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A15 2.09441 0.00000 0.00000 -0.00001 0.00000 2.09440 A16 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A17 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 A18 2.09442 0.00000 0.00000 -0.00001 -0.00001 2.09440 D1 -0.00015 0.00001 0.00000 0.00024 0.00024 0.00009 D2 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00021 -0.00001 -0.00001 -0.00026 -0.00027 -0.00006 D5 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00007 D6 -3.14146 0.00000 0.00000 -0.00020 -0.00020 3.14153 D7 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D8 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D9 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00007 D10 -3.14146 0.00000 0.00000 -0.00020 -0.00020 3.14153 D11 3.14153 0.00000 0.00000 0.00007 0.00007 -3.14158 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D13 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D15 3.14153 0.00000 0.00000 0.00008 0.00009 -3.14157 D16 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D19 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D20 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D21 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D22 3.14153 0.00000 0.00000 0.00008 0.00009 -3.14157 D23 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D24 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.734659D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3863 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.3864 -DE/DX = -0.0002 ! ! R3 R(1,7) 1.0755 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3864 -DE/DX = -0.0002 ! ! R5 R(2,8) 1.0755 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3863 -DE/DX = -0.0002 ! ! R7 R(3,9) 1.0755 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3864 -DE/DX = -0.0002 ! ! R9 R(4,10) 1.0755 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3863 -DE/DX = -0.0002 ! ! R11 R(5,11) 1.0755 -DE/DX = 0.0001 ! ! R12 R(6,12) 1.0755 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 120.0002 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0006 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9993 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0002 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.0006 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9996 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.9992 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.0012 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0002 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.0008 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.999 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0002 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.999 -DE/DX = 0.0 ! ! A15 A(6,5,11) 120.0008 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9996 -DE/DX = 0.0 ! ! A17 A(1,6,12) 119.9992 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.0012 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0087 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9983 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9983 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0066 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0077 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0037 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0026 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0066 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0077 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0037 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0026 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -180.0001 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -180.0037 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0011 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0006 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -180.0019 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0019 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0045 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.0026 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -180.0037 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) -180.0001 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000069 -0.693175 1.200620 2 6 0 -0.000069 0.693175 1.200620 3 6 0 -0.000047 1.386369 -0.000018 4 6 0 -0.000027 0.693193 -1.200626 5 6 0 0.000027 -0.693193 -1.200626 6 6 0 0.000047 -1.386369 -0.000018 7 1 0 0.000025 -1.230912 2.131988 8 1 0 -0.000025 1.230912 2.131988 9 1 0 -0.000029 2.461826 0.000000 10 1 0 -0.000011 1.230904 -2.132007 11 1 0 0.000011 -1.230904 -2.132007 12 1 0 0.000029 -2.461826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386350 0.000000 3 C 2.401257 1.386381 0.000000 4 C 2.772724 2.401246 1.386344 0.000000 5 C 2.401246 2.772724 2.401257 1.386385 0.000000 6 C 1.386381 2.401257 2.772738 2.401257 1.386344 7 H 1.075457 2.137652 3.375739 3.848180 3.375716 8 H 2.137652 1.075457 2.137666 3.375716 3.848180 9 H 3.375725 2.137666 1.075457 2.137654 3.375743 10 H 3.848179 3.375731 2.137649 1.075456 2.137667 11 H 3.375731 3.848179 3.375721 2.137667 1.075456 12 H 2.137666 3.375725 3.848195 3.375743 2.137654 6 7 8 9 10 6 C 0.000000 7 H 2.137666 0.000000 8 H 3.375739 2.461825 0.000000 9 H 3.848195 4.263999 2.461813 0.000000 10 H 3.375721 4.923636 4.263995 2.461833 0.000000 11 H 2.137649 4.263995 4.923636 4.264002 2.461808 12 H 1.075457 2.461813 4.263999 4.923652 4.264002 11 12 11 H 0.000000 12 H 2.461833 0.000000 Stoichiometry C6H6 Framework group C2[X(C6H6)] Deg. of freedom 16 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000049 -0.693175 1.200628 2 6 0 -0.000049 0.693175 1.200628 3 6 0 -0.000007 1.386369 -0.000011 4 6 0 -0.000007 0.693193 -1.200618 5 6 0 0.000007 -0.693193 -1.200618 6 6 0 0.000007 -1.386369 -0.000011 7 1 0 -0.000011 -1.230912 2.131996 8 1 0 0.000011 1.230912 2.131996 9 1 0 0.000043 2.461826 0.000008 10 1 0 0.000025 1.230904 -2.131999 11 1 0 -0.000025 -1.230904 -2.131999 12 1 0 -0.000043 -2.461826 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7747232 5.7746640 2.8873468 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22945 -11.22887 -11.22887 -11.22762 -11.22762 Alpha occ. eigenvalues -- -11.22702 -1.14793 -1.01125 -1.01125 -0.81996 Alpha occ. eigenvalues -- -0.81996 -0.70720 -0.63990 -0.61388 -0.58424 Alpha occ. eigenvalues -- -0.58424 -0.49788 -0.48956 -0.48956 -0.33059 Alpha occ. eigenvalues -- -0.33059 Alpha virt. eigenvalues -- 0.14971 0.14971 0.23600 0.29457 0.29457 Alpha virt. eigenvalues -- 0.33372 0.33372 0.33870 0.37123 0.47516 Alpha virt. eigenvalues -- 0.47516 0.50120 0.50120 0.65738 0.74051 Alpha virt. eigenvalues -- 0.75540 0.78469 0.78757 0.79307 0.83137 Alpha virt. eigenvalues -- 0.83137 0.84490 0.84490 0.85417 0.85417 Alpha virt. eigenvalues -- 0.91511 0.91511 0.99826 1.11881 1.11881 Alpha virt. eigenvalues -- 1.12228 1.12228 1.12929 1.19189 1.19189 Alpha virt. eigenvalues -- 1.20998 1.25592 1.30480 1.30480 1.39518 Alpha virt. eigenvalues -- 1.39518 1.47230 1.51899 1.65856 1.70672 Alpha virt. eigenvalues -- 1.70672 1.77061 1.77061 1.79662 1.79662 Alpha virt. eigenvalues -- 2.05224 2.10017 2.17601 2.18332 2.32174 Alpha virt. eigenvalues -- 2.32174 2.41103 2.41104 2.47486 2.47487 Alpha virt. eigenvalues -- 2.48817 2.48817 2.64804 2.64804 2.65937 Alpha virt. eigenvalues -- 2.89026 2.89026 3.02070 3.09521 3.09521 Alpha virt. eigenvalues -- 3.09772 3.09772 3.09871 3.40525 3.82834 Alpha virt. eigenvalues -- 4.52650 4.54868 4.54869 4.76087 4.76088 Alpha virt. eigenvalues -- 5.10727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.883794 0.556858 -0.045466 -0.033852 -0.045467 0.556820 2 C 0.556858 4.883794 0.556820 -0.045467 -0.033852 -0.045466 3 C -0.045466 0.556820 4.883791 0.556858 -0.045466 -0.033851 4 C -0.033852 -0.045467 0.556858 4.883793 0.556820 -0.045466 5 C -0.045467 -0.033852 -0.045466 0.556820 4.883793 0.556858 6 C 0.556820 -0.045466 -0.033851 -0.045466 0.556858 4.883791 7 H 0.383938 -0.031291 0.002615 0.000189 0.002615 -0.031292 8 H -0.031291 0.383938 -0.031292 0.002615 0.000189 0.002615 9 H 0.002615 -0.031292 0.383938 -0.031291 0.002615 0.000189 10 H 0.000189 0.002615 -0.031291 0.383938 -0.031292 0.002615 11 H 0.002615 0.000189 0.002615 -0.031292 0.383938 -0.031291 12 H -0.031292 0.002615 0.000189 0.002615 -0.031291 0.383938 7 8 9 10 11 12 1 C 0.383938 -0.031291 0.002615 0.000189 0.002615 -0.031292 2 C -0.031291 0.383938 -0.031292 0.002615 0.000189 0.002615 3 C 0.002615 -0.031292 0.383938 -0.031291 0.002615 0.000189 4 C 0.000189 0.002615 -0.031291 0.383938 -0.031292 0.002615 5 C 0.002615 0.000189 0.002615 -0.031292 0.383938 -0.031291 6 C -0.031292 0.002615 0.000189 0.002615 -0.031291 0.383938 7 H 0.477549 -0.001781 -0.000115 0.000011 -0.000115 -0.001781 8 H -0.001781 0.477549 -0.001781 -0.000115 0.000011 -0.000115 9 H -0.000115 -0.001781 0.477548 -0.001781 -0.000115 0.000011 10 H 0.000011 -0.000115 -0.001781 0.477549 -0.001781 -0.000115 11 H -0.000115 0.000011 -0.000115 -0.001781 0.477549 -0.001781 12 H -0.001781 -0.000115 0.000011 -0.000115 -0.001781 0.477548 Mulliken charges: 1 1 C -0.199461 2 C -0.199461 3 C -0.199459 4 C -0.199460 5 C -0.199460 6 C -0.199459 7 H 0.199459 8 H 0.199459 9 H 0.199461 10 H 0.199460 11 H 0.199460 12 H 0.199461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000001 2 C -0.000001 3 C 0.000002 4 C -0.000001 5 C -0.000001 6 C 0.000002 Electronic spatial extent (au): = 453.1503 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= -39.7348 YY= -31.3814 ZZ= -31.3815 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5689 YY= 2.7845 ZZ= 2.7844 XY= 0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0004 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -42.8415 YYYY= -262.6216 ZZZZ= -262.6201 XXXY= 0.0012 XXXZ= 0.0000 YYYX= 0.0028 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.0278 XXZZ= -61.0274 YYZZ= -87.5405 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0011 N-N= 2.047917645449D+02 E-N=-9.466023994073D+02 KE= 2.305074769182D+02 Symmetry A KE= 1.169203671448D+02 Symmetry B KE= 1.135871097734D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|6-31G(d)|C6H6|XZ7013|09-Dec-20 15|0||# opt hf/6-31g(d) geom=connectivity||Cyclohexa13diene 631G||0,1| C,0.0000690251,-0.693174864,1.200620401|C,-0.0000690251,0.6931748639,1 .200620401|C,-0.0000474179,1.3863688256,-0.0000183899|C,-0.0000269653, 0.6931925244,-1.2006255689|C,0.0000269653,-0.6931925243,-1.2006255689| C,0.0000474179,-1.3863688256,-0.0000183899|H,0.0000249974,-1.230912441 1,2.1319879149|H,-0.0000249974,1.230912441,2.1319879149|H,-0.000029284 6,2.46182605,-0.0000001346|H,-0.0000113559,1.2309042442,-2.1320069426| H,0.0000113559,-1.2309042441,-2.1320069426|H,0.0000292846,-2.46182605, -0.0000001347||Version=EM64W-G09RevD.01|State=1-A|HF=-230.7031367|RMSD =9.238e-009|RMSF=1.364e-004|Dipole=0.,0.,0.0000005|Quadrupole=-4.14033 26,2.0701997,2.0701329,0.0000883,0.,0.|PG=C02 [X(C6H6)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 12:46:01 2015.