Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2356. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- cyclohexadiene_opt_631g ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.59889 0.18431 -0.13531 C 1.92237 0.47723 -0.12268 C 2.37683 1.88877 0.28636 C 1.39313 2.94893 -0.24591 C -0.05037 2.59167 0.14772 C -0.43574 1.29203 0.14647 H 0.27355 -0.81652 -0.32871 H 2.6442 -0.27206 -0.3725 H 2.40895 1.93026 1.35507 H 1.44606 2.98671 -1.31393 H -0.74919 3.36241 0.39773 H -1.45861 1.0364 0.32893 H 3.34879 2.09482 -0.11081 H 1.66357 3.90073 0.16134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 estimate D2E/DX2 ! ! R2 R(1,6) 1.5417 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5383 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5411 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5383 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3556 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0436 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0688 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.2886 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.3409 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.3553 estimate D2E/DX2 ! ! A7 A(2,3,4) 110.5385 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.0614 estimate D2E/DX2 ! ! A9 A(2,3,13) 110.2656 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.722 estimate D2E/DX2 ! ! A11 A(4,3,13) 108.6117 estimate D2E/DX2 ! ! A12 A(9,3,13) 109.6334 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.722 estimate D2E/DX2 ! ! A15 A(3,4,14) 108.6117 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.0614 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.2656 estimate D2E/DX2 ! ! A18 A(10,4,14) 109.6334 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.2886 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.3553 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.3409 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.8834 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0688 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0436 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 4.9542 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.4621 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -174.2995 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 4.2843 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 12.8327 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -167.9138 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -167.9138 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 11.3396 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -37.3331 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 82.7473 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -157.4415 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 144.0834 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -95.8362 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 23.975 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 51.5413 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -67.5379 estimate D2E/DX2 ! ! D17 D(2,3,4,14) 172.6366 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -67.5379 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 173.3829 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 53.5574 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 172.6366 estimate D2E/DX2 ! ! D22 D(13,3,4,10) 53.5574 estimate D2E/DX2 ! ! D23 D(13,3,4,14) -66.2681 estimate D2E/DX2 ! ! D24 D(3,4,5,6) -37.3331 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 144.0834 estimate D2E/DX2 ! ! D26 D(10,4,5,6) 82.7473 estimate D2E/DX2 ! ! D27 D(10,4,5,11) -95.8362 estimate D2E/DX2 ! ! D28 D(14,4,5,6) -157.4415 estimate D2E/DX2 ! ! D29 D(14,4,5,11) 23.975 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 4.9542 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -174.2995 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -176.4621 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 4.2843 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.598886 0.184306 -0.135307 2 6 0 1.922370 0.477234 -0.122680 3 6 0 2.376832 1.888768 0.286357 4 6 0 1.393133 2.948934 -0.245909 5 6 0 -0.050366 2.591666 0.147719 6 6 0 -0.435740 1.292028 0.146473 7 1 0 0.273552 -0.816520 -0.328708 8 1 0 2.644204 -0.272062 -0.372503 9 1 0 2.408952 1.930257 1.355070 10 1 0 1.446064 2.986708 -1.313931 11 1 0 -0.749187 3.362409 0.397729 12 1 0 -1.458610 1.036398 0.328927 13 1 0 3.348791 2.094819 -0.110808 14 1 0 1.663568 3.900728 0.161343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 C 2.498816 1.538270 0.000000 4 C 2.878581 2.530727 1.541079 0.000000 5 C 2.509386 2.904416 2.530727 1.538270 0.000000 6 C 1.541719 2.509386 2.878581 2.498816 1.355572 7 H 1.070000 2.105908 3.481476 3.929245 3.456536 8 H 2.108994 1.070000 2.274812 3.457748 3.966394 9 H 2.923338 2.128798 1.070000 2.152377 2.818405 10 H 3.155997 2.818405 2.152377 1.070000 2.128798 11 H 3.493103 3.966394 3.457748 2.274812 1.070000 12 H 2.274833 3.456536 3.929245 3.481476 2.105908 13 H 3.348527 2.156710 1.070000 2.138308 3.444991 14 H 3.877285 3.444991 2.138308 1.070000 2.156710 6 7 8 9 10 6 C 0.000000 7 H 2.274833 0.000000 8 H 3.493103 2.432764 0.000000 9 H 3.155997 3.865207 2.808925 0.000000 10 H 2.923338 4.099999 3.597417 3.027674 0.000000 11 H 2.108994 4.363159 5.031674 3.597417 2.808925 12 H 1.070000 2.620339 4.363159 4.099999 3.865207 13 H 3.877285 4.240338 2.483355 1.749050 2.421434 14 H 3.348527 4.942138 4.319585 2.421434 1.749050 11 12 13 14 11 H 0.000000 12 H 2.432764 0.000000 13 H 4.319585 4.942138 0.000000 14 H 2.483355 4.240338 2.485025 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.147156 0.756683 1.268134 2 6 0 0.147156 1.444733 0.100160 3 6 0 -0.260148 0.725296 -1.197064 4 6 0 0.260148 -0.725296 -1.197064 5 6 0 -0.147156 -1.444733 0.100160 6 6 0 -0.147156 -0.756683 1.268134 7 1 0 0.339301 1.265472 2.189608 8 1 0 0.405672 2.482915 0.084431 9 1 0 -1.328568 0.725679 -1.255194 10 1 0 1.328568 -0.725679 -1.255194 11 1 0 -0.405672 -2.482915 0.084431 12 1 0 -0.339301 -1.265472 2.189608 13 1 0 0.146287 1.233871 -2.046217 14 1 0 -0.146287 -1.233871 -2.046217 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005130 4.9030838 2.6467008 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1701763113 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (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=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.410087546 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18382 -10.18363 -10.18193 -10.18192 -10.17940 Alpha occ. eigenvalues -- -10.17920 -0.82214 -0.73218 -0.72969 -0.61469 Alpha occ. eigenvalues -- -0.57716 -0.49736 -0.49561 -0.44093 -0.41208 Alpha occ. eigenvalues -- -0.40441 -0.38406 -0.36991 -0.32699 -0.31226 Alpha occ. eigenvalues -- -0.29025 -0.20880 Alpha virt. eigenvalues -- -0.01617 0.07913 0.10772 0.14547 0.14601 Alpha virt. eigenvalues -- 0.16434 0.16929 0.17186 0.19715 0.21287 Alpha virt. eigenvalues -- 0.22137 0.24483 0.26869 0.33252 0.37307 Alpha virt. eigenvalues -- 0.45560 0.49067 0.53777 0.55736 0.57558 Alpha virt. eigenvalues -- 0.57632 0.59216 0.61215 0.63263 0.63327 Alpha virt. eigenvalues -- 0.64272 0.66278 0.72868 0.73252 0.76589 Alpha virt. eigenvalues -- 0.82451 0.85375 0.86770 0.88287 0.89691 Alpha virt. eigenvalues -- 0.92232 0.93204 0.94313 0.96095 0.98004 Alpha virt. eigenvalues -- 1.03998 1.06318 1.11862 1.15228 1.27194 Alpha virt. eigenvalues -- 1.32780 1.40396 1.42801 1.49671 1.51051 Alpha virt. eigenvalues -- 1.54127 1.64477 1.68537 1.71333 1.83419 Alpha virt. eigenvalues -- 1.88967 1.89898 1.91478 1.95036 1.99412 Alpha virt. eigenvalues -- 2.04558 2.04817 2.14943 2.19572 2.19682 Alpha virt. eigenvalues -- 2.22805 2.30779 2.39360 2.41074 2.49749 Alpha virt. eigenvalues -- 2.51183 2.54395 2.58958 2.66924 2.67887 Alpha virt. eigenvalues -- 2.73243 2.90225 3.09370 4.07987 4.16442 Alpha virt. eigenvalues -- 4.17692 4.38393 4.38683 4.57504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854495 0.657503 -0.038251 -0.023928 -0.029817 0.419355 2 C 0.657503 4.945484 0.371285 -0.029696 -0.036501 -0.029817 3 C -0.038251 0.371285 5.011122 0.385160 -0.029696 -0.023928 4 C -0.023928 -0.029696 0.385160 5.011122 0.371285 -0.038251 5 C -0.029817 -0.036501 -0.029696 0.371285 4.945484 0.657503 6 C 0.419355 -0.029817 -0.023928 -0.038251 0.657503 4.854495 7 H 0.361655 -0.050631 0.006188 -0.000029 0.004691 -0.043628 8 H -0.037839 0.362912 -0.048630 0.003385 0.000302 0.004427 9 H -0.007970 -0.039717 0.366794 -0.037960 0.001918 0.003630 10 H 0.003630 0.001918 -0.037960 0.366794 -0.039717 -0.007970 11 H 0.004427 0.000302 0.003385 -0.048630 0.362912 -0.037839 12 H -0.043628 0.004691 -0.000029 0.006188 -0.050631 0.361655 13 H 0.003814 -0.029934 0.365546 -0.036106 0.004357 0.000769 14 H 0.000769 0.004357 -0.036106 0.365546 -0.029934 0.003814 7 8 9 10 11 12 1 C 0.361655 -0.037839 -0.007970 0.003630 0.004427 -0.043628 2 C -0.050631 0.362912 -0.039717 0.001918 0.000302 0.004691 3 C 0.006188 -0.048630 0.366794 -0.037960 0.003385 -0.000029 4 C -0.000029 0.003385 -0.037960 0.366794 -0.048630 0.006188 5 C 0.004691 0.000302 0.001918 -0.039717 0.362912 -0.050631 6 C -0.043628 0.004427 0.003630 -0.007970 -0.037839 0.361655 7 H 0.607878 -0.007604 -0.000160 -0.000009 -0.000141 -0.003171 8 H -0.007604 0.595531 0.002926 0.000203 0.000014 -0.000141 9 H -0.000160 0.002926 0.585726 0.006808 0.000203 -0.000009 10 H -0.000009 0.000203 0.006808 0.585726 0.002926 -0.000160 11 H -0.000141 0.000014 0.000203 0.002926 0.595531 -0.007604 12 H -0.003171 -0.000141 -0.000009 -0.000160 -0.007604 0.607878 13 H -0.000158 -0.004267 -0.034609 -0.005169 -0.000157 0.000009 14 H 0.000009 -0.000157 -0.005169 -0.034609 -0.004267 -0.000158 13 14 1 C 0.003814 0.000769 2 C -0.029934 0.004357 3 C 0.365546 -0.036106 4 C -0.036106 0.365546 5 C 0.004357 -0.029934 6 C 0.000769 0.003814 7 H -0.000158 0.000009 8 H -0.004267 -0.000157 9 H -0.034609 -0.005169 10 H -0.005169 -0.034609 11 H -0.000157 -0.004267 12 H 0.000009 -0.000158 13 H 0.597800 -0.001510 14 H -0.001510 0.597800 Mulliken charges: 1 1 C -0.124214 2 C -0.132157 3 C -0.294880 4 C -0.294880 5 C -0.132157 6 C -0.124214 7 H 0.125109 8 H 0.128938 9 H 0.157588 10 H 0.157588 11 H 0.128938 12 H 0.125109 13 H 0.139617 14 H 0.139617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000895 2 C -0.003219 3 C 0.002324 4 C 0.002324 5 C -0.003219 6 C 0.000895 Electronic spatial extent (au): = 511.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3863 Tot= 0.3863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3028 YY= -34.4676 ZZ= -34.2444 XY= 0.9476 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6312 YY= 1.2040 ZZ= 1.4272 XY= 0.9476 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3147 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7411 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0031 XYZ= 0.8584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8526 YYYY= -299.2172 ZZZZ= -302.7655 XXXY= -9.3185 XXXZ= 0.0000 YYYX= 1.1660 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.8333 XXZZ= -65.3364 YYZZ= -101.6928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0830 N-N= 2.171701763113D+02 E-N=-9.741292900725D+02 KE= 2.310560017081D+02 Symmetry A KE= 1.180431951022D+02 Symmetry B KE= 1.130128066059D+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 -0.004644916 0.039754330 0.005852239 2 6 -0.024459244 0.017212835 0.006045093 3 6 -0.021556179 -0.014600631 -0.027107810 4 6 -0.016315399 -0.020693723 0.026800340 5 6 0.015502033 -0.025560492 -0.006117814 6 6 0.039378609 -0.007384324 -0.005570245 7 1 -0.007346454 -0.009744828 -0.004176425 8 1 0.009733948 -0.008675533 0.000878044 9 1 0.003607763 0.002144999 0.020317520 10 1 0.002569871 0.003612237 -0.020267366 11 1 -0.007961568 0.010327299 -0.000863654 12 1 -0.010273255 -0.006675830 0.004033375 13 1 0.017821597 0.002721525 -0.002850465 14 1 0.003943195 0.017562136 0.003027168 ------------------------------------------------------------------- Cartesian Forces: Max 0.039754330 RMS 0.015554376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037079491 RMS 0.007853590 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-1.44735058D-02 EMin= 4.85562824D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03296300 RMS(Int)= 0.00078721 Iteration 2 RMS(Cart)= 0.00070675 RMS(Int)= 0.00014735 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00014735 ClnCor: largest displacement from symmetrization is 2.01D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01362 0.00000 -0.02610 -0.02613 2.53553 R2 2.91343 -0.03708 0.00000 -0.12985 -0.12986 2.78357 R3 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 R4 2.90691 -0.01149 0.00000 -0.03539 -0.03542 2.87149 R5 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 R6 2.91222 -0.00360 0.00000 -0.00725 -0.00716 2.90506 R7 2.02201 0.02049 0.00000 0.05297 0.05297 2.07498 R8 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R9 2.90691 -0.01149 0.00000 -0.03539 -0.03542 2.87149 R10 2.02201 0.02049 0.00000 0.05297 0.05297 2.07498 R11 2.02201 0.01777 0.00000 0.04594 0.04594 2.06795 R12 2.56166 -0.01362 0.00000 -0.02610 -0.02613 2.53553 R13 2.02201 0.01244 0.00000 0.03215 0.03215 2.05416 R14 2.02201 0.01210 0.00000 0.03129 0.03129 2.05330 A1 2.09236 0.00264 0.00000 0.00578 0.00542 2.09778 A2 2.09516 0.00246 0.00000 0.01875 0.01884 2.11400 A3 2.09560 -0.00511 0.00000 -0.02476 -0.02467 2.07093 A4 2.08198 0.00179 0.00000 0.01357 0.01323 2.09521 A5 2.10034 0.00071 0.00000 0.00235 0.00249 2.10283 A6 2.10060 -0.00253 0.00000 -0.01618 -0.01604 2.08456 A7 1.92926 -0.00439 0.00000 -0.00561 -0.00597 1.92329 A8 1.88603 0.00067 0.00000 -0.00005 -0.00010 1.88593 A9 1.92450 0.00240 0.00000 0.01292 0.01284 1.93733 A10 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A11 1.89563 0.00339 0.00000 0.02908 0.02901 1.92464 A12 1.91346 -0.00278 0.00000 -0.02830 -0.02819 1.88528 A13 1.92926 -0.00439 0.00000 -0.00561 -0.00597 1.92329 A14 1.91501 0.00066 0.00000 -0.00880 -0.00868 1.90633 A15 1.89563 0.00339 0.00000 0.02908 0.02901 1.92464 A16 1.88603 0.00067 0.00000 -0.00005 -0.00010 1.88593 A17 1.92450 0.00240 0.00000 0.01292 0.01284 1.93733 A18 1.91346 -0.00278 0.00000 -0.02830 -0.02819 1.88528 A19 2.08198 0.00179 0.00000 0.01357 0.01323 2.09521 A20 2.10060 -0.00253 0.00000 -0.01618 -0.01604 2.08456 A21 2.10034 0.00071 0.00000 0.00235 0.00249 2.10283 A22 2.09236 0.00264 0.00000 0.00578 0.00542 2.09778 A23 2.09560 -0.00511 0.00000 -0.02476 -0.02467 2.07093 A24 2.09516 0.00246 0.00000 0.01875 0.01884 2.11400 D1 0.08647 -0.00132 0.00000 -0.05225 -0.05246 0.03401 D2 -3.07984 -0.00270 0.00000 -0.06453 -0.06477 3.13857 D3 -3.04210 -0.00001 0.00000 -0.03183 -0.03182 -3.07392 D4 0.07477 -0.00139 0.00000 -0.04411 -0.04413 0.03064 D5 0.22397 0.00330 0.00000 0.06268 0.06225 0.28622 D6 -2.93065 0.00204 0.00000 0.04259 0.04244 -2.88821 D7 -2.93065 0.00204 0.00000 0.04259 0.04244 -2.88821 D8 0.19791 0.00079 0.00000 0.02249 0.02263 0.22054 D9 -0.65159 0.00089 0.00000 0.04401 0.04403 -0.60756 D10 1.44421 -0.00050 0.00000 0.02990 0.02990 1.47411 D11 -2.74787 -0.00207 0.00000 0.00301 0.00301 -2.74486 D12 2.51473 0.00222 0.00000 0.05602 0.05594 2.57067 D13 -1.67266 0.00084 0.00000 0.04191 0.04181 -1.63084 D14 0.41844 -0.00073 0.00000 0.01502 0.01493 0.43337 D15 0.89957 -0.00376 0.00000 -0.04821 -0.04840 0.85117 D16 -1.17876 -0.00228 0.00000 -0.03915 -0.03928 -1.21804 D17 3.01308 -0.00135 0.00000 -0.01711 -0.01715 2.99593 D18 -1.17876 -0.00228 0.00000 -0.03915 -0.03928 -1.21804 D19 3.02610 -0.00081 0.00000 -0.03009 -0.03017 2.99594 D20 0.93475 0.00013 0.00000 -0.00805 -0.00803 0.92672 D21 3.01308 -0.00135 0.00000 -0.01711 -0.01715 2.99593 D22 0.93475 0.00013 0.00000 -0.00805 -0.00803 0.92672 D23 -1.15660 0.00106 0.00000 0.01398 0.01410 -1.14249 D24 -0.65159 0.00089 0.00000 0.04401 0.04403 -0.60756 D25 2.51473 0.00222 0.00000 0.05602 0.05594 2.57067 D26 1.44421 -0.00050 0.00000 0.02990 0.02990 1.47411 D27 -1.67266 0.00084 0.00000 0.04191 0.04181 -1.63084 D28 -2.74787 -0.00207 0.00000 0.00301 0.00301 -2.74486 D29 0.41844 -0.00073 0.00000 0.01502 0.01493 0.43337 D30 0.08647 -0.00132 0.00000 -0.05225 -0.05246 0.03401 D31 -3.04210 -0.00001 0.00000 -0.03183 -0.03182 -3.07392 D32 -3.07984 -0.00270 0.00000 -0.06453 -0.06477 3.13857 D33 0.07477 -0.00139 0.00000 -0.04411 -0.04413 0.03064 Item Value Threshold Converged? Maximum Force 0.037079 0.000450 NO RMS Force 0.007854 0.000300 NO Maximum Displacement 0.097278 0.001800 NO RMS Displacement 0.033163 0.001200 NO Predicted change in Energy=-7.907298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584154 0.221336 -0.145875 2 6 0 1.897186 0.495814 -0.116046 3 6 0 2.375544 1.884312 0.274096 4 6 0 1.388491 2.947864 -0.233696 5 6 0 -0.033546 2.565291 0.141017 6 6 0 -0.399931 1.274640 0.157212 7 1 0 0.224707 -0.781141 -0.361396 8 1 0 2.627557 -0.278592 -0.336168 9 1 0 2.425761 1.931536 1.369962 10 1 0 1.448651 3.003505 -1.328666 11 1 0 -0.756556 3.346557 0.361199 12 1 0 -1.427039 0.984920 0.361475 13 1 0 3.377992 2.078708 -0.119380 14 1 0 1.649475 3.930921 0.170038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341745 0.000000 3 C 2.480109 1.519527 0.000000 4 C 2.844051 2.507022 1.537293 0.000000 5 C 2.440899 2.841925 2.507022 1.519527 0.000000 6 C 1.473002 2.440899 2.844051 2.480109 1.341745 7 H 1.086559 2.118489 3.483473 3.908475 3.393776 8 H 2.112258 1.087014 2.261434 3.457716 3.923881 9 H 2.934972 2.132817 1.098032 2.163462 2.821372 10 H 3.144330 2.821372 2.163462 1.098032 2.132817 11 H 3.438261 3.923881 3.457716 2.261434 1.087014 12 H 2.210286 3.393776 3.908475 3.483473 2.118489 13 H 3.355006 2.167568 1.094311 2.174078 3.455888 14 H 3.872433 3.455888 2.174078 1.094311 2.167568 6 7 8 9 10 6 C 0.000000 7 H 2.210286 0.000000 8 H 3.438261 2.454970 0.000000 9 H 3.144330 3.898827 2.799333 0.000000 10 H 2.934972 4.093555 3.625883 3.063732 0.000000 11 H 2.112258 4.303825 5.008018 3.625883 2.799333 12 H 1.086559 2.523842 4.303825 4.093555 3.898827 13 H 3.872433 4.263861 2.483346 1.773850 2.457637 14 H 3.355006 4.951355 4.351194 2.457637 1.773850 11 12 13 14 11 H 0.000000 12 H 2.454970 0.000000 13 H 4.351194 4.951355 0.000000 14 H 2.483346 4.263861 2.549947 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.056551 0.734327 1.254782 2 6 0 -0.056551 1.419837 0.106930 3 6 0 -0.346074 0.686331 -1.191957 4 6 0 0.346074 -0.686331 -1.191957 5 6 0 0.056551 -1.419837 0.106930 6 6 0 -0.056551 -0.734327 1.254782 7 1 0 0.201175 1.245782 2.202467 8 1 0 0.023336 2.503900 0.101898 9 1 0 -1.432172 0.543597 -1.267398 10 1 0 1.432172 -0.543597 -1.267398 11 1 0 -0.023336 -2.503900 0.101898 12 1 0 -0.201175 -1.245782 2.202467 13 1 0 -0.021215 1.274797 -2.055491 14 1 0 0.021215 -1.274797 -2.055491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0785820 5.0423002 2.7082491 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.9406382512 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.08D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997693 0.000000 0.000000 -0.067891 Ang= -7.79 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (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) (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) (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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418144812 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0101 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 -0.004246942 0.003307220 0.001688908 2 6 0.002538464 0.001257952 -0.000832565 3 6 -0.004331884 -0.003646086 -0.006783963 4 6 -0.004000506 -0.004119270 0.006716314 5 6 0.001426070 0.002436788 0.000864752 6 6 0.003014922 -0.004455399 -0.001698911 7 1 -0.000056981 -0.000584192 -0.001103746 8 1 0.001127068 -0.000267631 0.001606450 9 1 0.002548167 0.001132887 0.002738910 10 1 0.001333036 0.002484193 -0.002707399 11 1 -0.000173739 0.001156084 -0.001598710 12 1 -0.000596322 -0.000024652 0.001098442 13 1 0.001236906 0.000084843 0.001165450 14 1 0.000181741 0.001237262 -0.001153932 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783963 RMS 0.002602987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901465 RMS 0.001020617 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= -8.06D-03 DEPred=-7.91D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1131D-01 Trust test= 1.02D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00811 0.00876 0.01274 0.01451 Eigenvalues --- 0.01606 0.01936 0.03856 0.04174 0.05471 Eigenvalues --- 0.05948 0.08685 0.08848 0.08963 0.11683 Eigenvalues --- 0.15887 0.15987 0.15994 0.16118 0.20094 Eigenvalues --- 0.20494 0.22000 0.26961 0.27523 0.27803 Eigenvalues --- 0.27994 0.35886 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37543 0.50873 Eigenvalues --- 0.54055 RFO step: Lambda=-8.78699277D-04 EMin= 4.72735325D-03 Quartic linear search produced a step of 0.11179. Iteration 1 RMS(Cart)= 0.03401744 RMS(Int)= 0.00073401 Iteration 2 RMS(Cart)= 0.00080954 RMS(Int)= 0.00015374 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015374 ClnCor: largest displacement from symmetrization is 8.22D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53553 0.00227 -0.00292 0.00681 0.00395 2.53948 R2 2.78357 -0.00269 -0.01452 0.00128 -0.01311 2.77046 R3 2.05330 0.00078 0.00350 -0.00062 0.00288 2.05618 R4 2.87149 -0.00223 -0.00396 -0.00515 -0.00918 2.86231 R5 2.05416 0.00062 0.00359 -0.00116 0.00243 2.05659 R6 2.90506 0.00022 -0.00080 0.00286 0.00198 2.90704 R7 2.07498 0.00290 0.00592 0.00367 0.00959 2.08457 R8 2.06795 0.00073 0.00514 -0.00214 0.00300 2.07095 R9 2.87149 -0.00223 -0.00396 -0.00515 -0.00918 2.86231 R10 2.07498 0.00290 0.00592 0.00367 0.00959 2.08457 R11 2.06795 0.00073 0.00514 -0.00214 0.00300 2.07095 R12 2.53553 0.00227 -0.00292 0.00681 0.00395 2.53948 R13 2.05416 0.00062 0.00359 -0.00116 0.00243 2.05659 R14 2.05330 0.00078 0.00350 -0.00062 0.00288 2.05618 A1 2.09778 0.00042 0.00061 0.00662 0.00703 2.10481 A2 2.11400 -0.00046 0.00211 -0.00695 -0.00481 2.10919 A3 2.07093 0.00005 -0.00276 0.00084 -0.00188 2.06905 A4 2.09521 -0.00090 0.00148 -0.00021 0.00077 2.09598 A5 2.10283 0.00140 0.00028 0.00514 0.00544 2.10827 A6 2.08456 -0.00051 -0.00179 -0.00590 -0.00765 2.07690 A7 1.92329 0.00077 -0.00067 0.01886 0.01756 1.94085 A8 1.88593 0.00039 -0.00001 0.00603 0.00603 1.89196 A9 1.93733 -0.00025 0.00143 -0.00182 -0.00028 1.93705 A10 1.90633 -0.00040 -0.00097 -0.00043 -0.00138 1.90495 A11 1.92464 0.00060 0.00324 -0.00060 0.00268 1.92732 A12 1.88528 -0.00116 -0.00315 -0.02276 -0.02597 1.85931 A13 1.92329 0.00077 -0.00067 0.01886 0.01756 1.94085 A14 1.90633 -0.00040 -0.00097 -0.00043 -0.00138 1.90495 A15 1.92464 0.00060 0.00324 -0.00060 0.00268 1.92732 A16 1.88593 0.00039 -0.00001 0.00603 0.00603 1.89196 A17 1.93733 -0.00025 0.00143 -0.00182 -0.00028 1.93705 A18 1.88528 -0.00116 -0.00315 -0.02276 -0.02597 1.85931 A19 2.09521 -0.00090 0.00148 -0.00021 0.00077 2.09598 A20 2.08456 -0.00051 -0.00179 -0.00590 -0.00765 2.07690 A21 2.10283 0.00140 0.00028 0.00514 0.00544 2.10827 A22 2.09778 0.00042 0.00061 0.00662 0.00703 2.10481 A23 2.07093 0.00005 -0.00276 0.00084 -0.00188 2.06905 A24 2.11400 -0.00046 0.00211 -0.00695 -0.00481 2.10919 D1 0.03401 -0.00009 -0.00586 0.00787 0.00200 0.03600 D2 3.13857 -0.00040 -0.00724 -0.02270 -0.03007 3.10850 D3 -3.07392 -0.00041 -0.00356 -0.01032 -0.01386 -3.08778 D4 0.03064 -0.00072 -0.00493 -0.04089 -0.04593 -0.01529 D5 0.28622 -0.00018 0.00696 -0.03417 -0.02735 0.25888 D6 -2.88821 0.00012 0.00474 -0.01658 -0.01191 -2.90012 D7 -2.88821 0.00012 0.00474 -0.01658 -0.01191 -2.90012 D8 0.22054 0.00042 0.00253 0.00101 0.00353 0.22407 D9 -0.60756 0.00064 0.00492 0.03868 0.04364 -0.56392 D10 1.47411 0.00084 0.00334 0.05274 0.05613 1.53023 D11 -2.74486 -0.00048 0.00034 0.02769 0.02809 -2.71677 D12 2.57067 0.00092 0.00625 0.06870 0.07486 2.64553 D13 -1.63084 0.00111 0.00467 0.08276 0.08735 -1.54350 D14 0.43337 -0.00020 0.00167 0.05771 0.05931 0.49268 D15 0.85117 -0.00015 -0.00541 -0.05472 -0.06033 0.79084 D16 -1.21804 -0.00085 -0.00439 -0.07309 -0.07755 -1.29559 D17 2.99593 0.00045 -0.00192 -0.04465 -0.04668 2.94925 D18 -1.21804 -0.00085 -0.00439 -0.07309 -0.07755 -1.29559 D19 2.99594 -0.00154 -0.00337 -0.09147 -0.09477 2.90117 D20 0.92672 -0.00024 -0.00090 -0.06302 -0.06390 0.86282 D21 2.99593 0.00045 -0.00192 -0.04465 -0.04668 2.94925 D22 0.92672 -0.00024 -0.00090 -0.06302 -0.06390 0.86282 D23 -1.14249 0.00106 0.00158 -0.03457 -0.03302 -1.17552 D24 -0.60756 0.00064 0.00492 0.03868 0.04364 -0.56392 D25 2.57067 0.00092 0.00625 0.06870 0.07486 2.64553 D26 1.47411 0.00084 0.00334 0.05274 0.05613 1.53023 D27 -1.63084 0.00111 0.00467 0.08276 0.08735 -1.54350 D28 -2.74486 -0.00048 0.00034 0.02769 0.02809 -2.71677 D29 0.43337 -0.00020 0.00167 0.05771 0.05931 0.49268 D30 0.03401 -0.00009 -0.00586 0.00787 0.00200 0.03600 D31 -3.07392 -0.00041 -0.00356 -0.01032 -0.01386 -3.08778 D32 3.13857 -0.00040 -0.00724 -0.02270 -0.03007 3.10850 D33 0.03064 -0.00072 -0.00493 -0.04089 -0.04593 -0.01529 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.120849 0.001800 NO RMS Displacement 0.033921 0.001200 NO Predicted change in Energy=-5.906726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578879 0.218019 -0.134205 2 6 0 1.895130 0.487937 -0.111313 3 6 0 2.379381 1.876634 0.250956 4 6 0 1.380901 2.952045 -0.210586 5 6 0 -0.041508 2.563833 0.136203 6 6 0 -0.403509 1.269706 0.145470 7 1 0 0.219043 -0.787194 -0.343935 8 1 0 2.628008 -0.296917 -0.288218 9 1 0 2.489712 1.932004 1.347133 10 1 0 1.453417 3.067077 -1.305279 11 1 0 -0.774387 3.348686 0.313108 12 1 0 -1.433323 0.979837 0.343917 13 1 0 3.371695 2.069121 -0.172429 14 1 0 1.639009 3.924885 0.222950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343836 0.000000 3 C 2.478137 1.514668 0.000000 4 C 2.850258 2.519150 1.538341 0.000000 5 C 2.441483 2.849767 2.519150 1.514668 0.000000 6 C 1.466066 2.441483 2.850258 2.478137 1.343836 7 H 1.088082 2.118806 3.480939 3.917857 3.395261 8 H 2.118446 1.088302 2.253186 3.480956 3.935777 9 H 2.963678 2.136802 1.103106 2.167125 2.876218 10 H 3.202087 2.876218 2.167125 1.103106 2.136802 11 H 3.439839 3.935777 3.480956 2.253186 1.088302 12 H 2.204070 3.395261 3.917857 3.480939 2.118806 13 H 3.350800 2.164284 1.095898 2.178134 3.462650 14 H 3.871988 3.462650 2.178134 1.095898 2.164284 6 7 8 9 10 6 C 0.000000 7 H 2.204070 0.000000 8 H 3.439839 2.458982 0.000000 9 H 3.202087 3.925518 2.767958 0.000000 10 H 2.963678 4.159720 3.705474 3.065548 0.000000 11 H 2.118446 4.303965 5.022779 3.705474 2.767958 12 H 1.088082 2.515125 4.303965 4.159720 3.925518 13 H 3.871988 4.257601 2.482864 1.762318 2.441118 14 H 3.350800 4.953923 4.366123 2.441118 1.762318 11 12 13 14 11 H 0.000000 12 H 2.458982 0.000000 13 H 4.366123 4.953923 0.000000 14 H 2.482864 4.257601 2.569511 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.050782 0.731272 1.257319 2 6 0 -0.050782 1.423978 0.110262 3 6 0 -0.318783 0.700000 -1.192907 4 6 0 0.318783 -0.700000 -1.192907 5 6 0 0.050782 -1.423978 0.110262 6 6 0 -0.050782 -0.731272 1.257319 7 1 0 0.193406 1.242601 2.207120 8 1 0 -0.006538 2.511381 0.110263 9 1 0 -1.410258 0.600473 -1.317879 10 1 0 1.410258 -0.600473 -1.317879 11 1 0 0.006538 -2.511381 0.110263 12 1 0 -0.193406 -1.242601 2.207120 13 1 0 0.040947 1.284103 -2.047548 14 1 0 -0.040947 -1.284103 -2.047548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0646686 5.0459235 2.6898948 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7385821386 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.04D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004153 Ang= 0.48 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (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) (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) (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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798617 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0102 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 0.000326592 -0.000411204 -0.000473164 2 6 0.000277745 0.000168112 0.000371575 3 6 -0.001269730 -0.000927108 -0.000479353 4 6 -0.001018235 -0.001205157 0.000460778 5 6 0.000190450 0.000268222 -0.000367774 6 6 -0.000391315 0.000350885 0.000472639 7 1 0.000214722 0.000107400 0.000085391 8 1 -0.000074410 0.000359366 0.000263164 9 1 0.000950755 -0.000037537 0.000275565 10 1 0.000031813 0.000953239 -0.000267588 11 1 0.000355517 -0.000097389 -0.000260882 12 1 0.000122972 0.000207313 -0.000082649 13 1 -0.000022963 0.000308412 0.000007425 14 1 0.000306087 -0.000044556 -0.000005127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269730 RMS 0.000477617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827606 RMS 0.000260568 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= -6.54D-04 DEPred=-5.91D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 8.4853D-01 9.1933D-01 Trust test= 1.11D+00 RLast= 3.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00807 0.00872 0.01277 0.01496 Eigenvalues --- 0.01623 0.01931 0.03719 0.04044 0.05414 Eigenvalues --- 0.05509 0.08942 0.09042 0.09445 0.11862 Eigenvalues --- 0.15709 0.15957 0.15998 0.16110 0.20288 Eigenvalues --- 0.20729 0.21999 0.26882 0.27417 0.27825 Eigenvalues --- 0.28831 0.36053 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37293 0.37854 0.50950 Eigenvalues --- 0.54140 RFO step: Lambda=-1.01650085D-04 EMin= 3.73996266D-03 Quartic linear search produced a step of 0.30119. Iteration 1 RMS(Cart)= 0.02288237 RMS(Int)= 0.00031326 Iteration 2 RMS(Cart)= 0.00033378 RMS(Int)= 0.00009950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009950 ClnCor: largest displacement from symmetrization is 3.59D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53948 -0.00010 0.00119 -0.00160 -0.00036 2.53912 R2 2.77046 0.00068 -0.00395 0.00445 0.00060 2.77106 R3 2.05618 -0.00019 0.00087 -0.00106 -0.00019 2.05599 R4 2.86231 -0.00083 -0.00277 -0.00168 -0.00450 2.85780 R5 2.05659 -0.00035 0.00073 -0.00152 -0.00078 2.05581 R6 2.90704 -0.00006 0.00060 0.00032 0.00085 2.90789 R7 2.08457 0.00037 0.00289 -0.00052 0.00237 2.08694 R8 2.07095 0.00003 0.00090 -0.00023 0.00067 2.07162 R9 2.86231 -0.00083 -0.00277 -0.00168 -0.00450 2.85780 R10 2.08457 0.00037 0.00289 -0.00052 0.00237 2.08694 R11 2.07095 0.00003 0.00090 -0.00023 0.00067 2.07162 R12 2.53948 -0.00010 0.00119 -0.00160 -0.00036 2.53912 R13 2.05659 -0.00035 0.00073 -0.00152 -0.00078 2.05581 R14 2.05618 -0.00019 0.00087 -0.00106 -0.00019 2.05599 A1 2.10481 -0.00013 0.00212 -0.00019 0.00182 2.10663 A2 2.10919 -0.00010 -0.00145 -0.00079 -0.00221 2.10698 A3 2.06905 0.00023 -0.00057 0.00084 0.00030 2.06935 A4 2.09598 0.00000 0.00023 0.00305 0.00299 2.09897 A5 2.10827 0.00025 0.00164 -0.00091 0.00081 2.10908 A6 2.07690 -0.00024 -0.00230 -0.00177 -0.00400 2.07291 A7 1.94085 0.00017 0.00529 0.00476 0.00963 1.95047 A8 1.89196 -0.00008 0.00182 -0.00042 0.00136 1.89332 A9 1.93705 0.00012 -0.00008 -0.00099 -0.00092 1.93614 A10 1.90495 0.00030 -0.00042 0.00619 0.00579 1.91074 A11 1.92732 -0.00026 0.00081 -0.00781 -0.00692 1.92040 A12 1.85931 -0.00026 -0.00782 -0.00173 -0.00959 1.84973 A13 1.94085 0.00017 0.00529 0.00476 0.00963 1.95047 A14 1.90495 0.00030 -0.00042 0.00619 0.00579 1.91074 A15 1.92732 -0.00026 0.00081 -0.00781 -0.00692 1.92040 A16 1.89196 -0.00008 0.00182 -0.00042 0.00136 1.89332 A17 1.93705 0.00012 -0.00008 -0.00099 -0.00092 1.93614 A18 1.85931 -0.00026 -0.00782 -0.00173 -0.00959 1.84973 A19 2.09598 0.00000 0.00023 0.00305 0.00299 2.09897 A20 2.07690 -0.00024 -0.00230 -0.00177 -0.00400 2.07291 A21 2.10827 0.00025 0.00164 -0.00091 0.00081 2.10908 A22 2.10481 -0.00013 0.00212 -0.00019 0.00182 2.10663 A23 2.06905 0.00023 -0.00057 0.00084 0.00030 2.06935 A24 2.10919 -0.00010 -0.00145 -0.00079 -0.00221 2.10698 D1 0.03600 0.00002 0.00060 -0.00431 -0.00371 0.03230 D2 3.10850 0.00011 -0.00906 0.00196 -0.00714 3.10136 D3 -3.08778 0.00000 -0.00417 0.00552 0.00135 -3.08643 D4 -0.01529 0.00008 -0.01383 0.01180 -0.00208 -0.01737 D5 0.25888 -0.00006 -0.00824 -0.00214 -0.01041 0.24847 D6 -2.90012 -0.00004 -0.00359 -0.01177 -0.01538 -2.91550 D7 -2.90012 -0.00004 -0.00359 -0.01177 -0.01538 -2.91550 D8 0.22407 -0.00002 0.00106 -0.02140 -0.02035 0.20372 D9 -0.56392 0.00010 0.01314 0.01586 0.02901 -0.53491 D10 1.53023 0.00053 0.01690 0.02612 0.04302 1.57325 D11 -2.71677 0.00023 0.00846 0.02323 0.03171 -2.68506 D12 2.64553 0.00000 0.02255 0.00967 0.03219 2.67772 D13 -1.54350 0.00042 0.02631 0.01993 0.04619 -1.49731 D14 0.49268 0.00012 0.01786 0.01704 0.03489 0.52757 D15 0.79084 0.00002 -0.01817 -0.02053 -0.03877 0.75207 D16 -1.29559 -0.00018 -0.02336 -0.02694 -0.05033 -1.34591 D17 2.94925 0.00011 -0.01406 -0.02401 -0.03814 2.91112 D18 -1.29559 -0.00018 -0.02336 -0.02694 -0.05033 -1.34591 D19 2.90117 -0.00038 -0.02854 -0.03335 -0.06188 2.83929 D20 0.86282 -0.00009 -0.01925 -0.03042 -0.04969 0.81314 D21 2.94925 0.00011 -0.01406 -0.02401 -0.03814 2.91112 D22 0.86282 -0.00009 -0.01925 -0.03042 -0.04969 0.81314 D23 -1.17552 0.00020 -0.00995 -0.02749 -0.03750 -1.21302 D24 -0.56392 0.00010 0.01314 0.01586 0.02901 -0.53491 D25 2.64553 0.00000 0.02255 0.00967 0.03219 2.67772 D26 1.53023 0.00053 0.01690 0.02612 0.04302 1.57325 D27 -1.54350 0.00042 0.02631 0.01993 0.04619 -1.49731 D28 -2.71677 0.00023 0.00846 0.02323 0.03171 -2.68506 D29 0.49268 0.00012 0.01786 0.01704 0.03489 0.52757 D30 0.03600 0.00002 0.00060 -0.00431 -0.00371 0.03230 D31 -3.08778 0.00000 -0.00417 0.00552 0.00135 -3.08643 D32 3.10850 0.00011 -0.00906 0.00196 -0.00714 3.10136 D33 -0.01529 0.00008 -0.01383 0.01180 -0.00208 -0.01737 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.079570 0.001800 NO RMS Displacement 0.022871 0.001200 NO Predicted change in Energy=-8.840158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577015 0.214172 -0.126916 2 6 0 1.893246 0.483164 -0.103303 3 6 0 2.381066 1.873009 0.239286 4 6 0 1.377303 2.953885 -0.198932 5 6 0 -0.046331 2.562355 0.128138 6 6 0 -0.407415 1.268177 0.138134 7 1 0 0.219291 -0.794599 -0.322152 8 1 0 2.626426 -0.304560 -0.262798 9 1 0 2.531818 1.931687 1.331733 10 1 0 1.455927 3.108975 -1.289516 11 1 0 -0.781901 3.347851 0.287614 12 1 0 -1.440503 0.980782 0.322079 13 1 0 3.361501 2.066164 -0.211502 14 1 0 1.635003 3.914608 0.261908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343644 0.000000 3 C 2.477992 1.512284 0.000000 4 C 2.855114 2.525828 1.538788 0.000000 5 C 2.442863 2.852816 2.525828 1.512284 0.000000 6 C 1.466384 2.442863 2.855114 2.477992 1.343644 7 H 1.087981 2.117239 3.479169 3.925215 3.397419 8 H 2.118403 1.087888 2.248132 3.490251 3.938992 9 H 2.983080 2.136660 1.104359 2.172724 2.914315 10 H 3.240989 2.914315 2.172724 1.104359 2.136660 11 H 3.440703 3.938992 3.490251 2.248132 1.087888 12 H 2.204466 3.397419 3.925215 3.479169 2.117239 13 H 3.345204 2.161797 1.096254 2.173764 3.460474 14 H 3.868301 3.460474 2.173764 1.096254 2.161797 6 7 8 9 10 6 C 0.000000 7 H 2.204466 0.000000 8 H 3.440703 2.457226 0.000000 9 H 3.240989 3.939004 2.748140 0.000000 10 H 2.983080 4.207488 3.751858 3.068305 0.000000 11 H 2.118403 4.305125 5.025908 3.751858 2.748140 12 H 1.087981 2.514345 4.305125 4.207488 3.939004 13 H 3.868301 4.250846 2.482599 1.757279 2.425032 14 H 3.345204 4.951970 4.365732 2.425032 1.757279 11 12 13 14 11 H 0.000000 12 H 2.457226 0.000000 13 H 4.365732 4.951970 0.000000 14 H 2.482599 4.250846 2.573259 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.048659 0.731575 1.259026 2 6 0 -0.048659 1.425578 0.112611 3 6 0 -0.302534 0.707418 -1.193834 4 6 0 0.302534 -0.707418 -1.193834 5 6 0 0.048659 -1.425578 0.112611 6 6 0 -0.048659 -0.731575 1.259026 7 1 0 0.180132 1.244201 2.209622 8 1 0 -0.014075 2.512915 0.114245 9 1 0 -1.393705 0.641257 -1.350609 10 1 0 1.393705 -0.641257 -1.350609 11 1 0 0.014075 -2.512915 0.114245 12 1 0 -0.180132 -1.244201 2.209622 13 1 0 0.089596 1.283506 -2.040078 14 1 0 -0.089596 -1.283506 -2.040078 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570535 5.0457567 2.6790895 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6321206474 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.01D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003011 Ang= 0.35 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (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) (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) (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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418901221 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0102 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 0.000433194 -0.000549810 0.000078527 2 6 -0.000240608 0.000066580 0.000187911 3 6 0.000301438 -0.000169621 0.000400465 4 6 -0.000144517 0.000315864 -0.000399191 5 6 0.000051125 -0.000243168 -0.000189449 6 6 -0.000517282 0.000471444 -0.000079210 7 1 0.000027494 0.000131422 0.000021380 8 1 -0.000016324 0.000051833 -0.000074304 9 1 -0.000011432 -0.000074116 -0.000368795 10 1 -0.000077938 -0.000009172 0.000368070 11 1 0.000049909 -0.000020533 0.000074577 12 1 0.000133211 0.000018346 -0.000020075 13 1 -0.000000031 0.000012838 -0.000120030 14 1 0.000011760 -0.000001906 0.000120125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549810 RMS 0.000224343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440966 RMS 0.000104825 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 2 3 4 DE= -1.03D-04 DEPred=-8.84D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.4270D+00 5.8186D-01 Trust test= 1.16D+00 RLast= 1.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00803 0.00868 0.01278 0.01493 Eigenvalues --- 0.01685 0.01928 0.03664 0.03975 0.05379 Eigenvalues --- 0.05669 0.09042 0.09142 0.09499 0.11945 Eigenvalues --- 0.15727 0.15954 0.15997 0.16138 0.20414 Eigenvalues --- 0.20987 0.21999 0.27032 0.27506 0.27836 Eigenvalues --- 0.28836 0.36618 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37333 0.37891 0.50988 Eigenvalues --- 0.54230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.18080892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19017 -0.19017 Iteration 1 RMS(Cart)= 0.00767510 RMS(Int)= 0.00003470 Iteration 2 RMS(Cart)= 0.00003490 RMS(Int)= 0.00001977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001977 ClnCor: largest displacement from symmetrization is 6.06D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53912 -0.00012 -0.00007 -0.00032 -0.00038 2.53874 R2 2.77106 0.00044 0.00011 0.00102 0.00115 2.77222 R3 2.05599 -0.00014 -0.00004 -0.00033 -0.00036 2.05562 R4 2.85780 -0.00003 -0.00086 0.00050 -0.00036 2.85744 R5 2.05581 -0.00004 -0.00015 0.00005 -0.00010 2.05571 R6 2.90789 0.00026 0.00016 0.00133 0.00147 2.90936 R7 2.08694 -0.00037 0.00045 -0.00129 -0.00084 2.08610 R8 2.07162 0.00005 0.00013 0.00016 0.00029 2.07191 R9 2.85780 -0.00003 -0.00086 0.00050 -0.00036 2.85744 R10 2.08694 -0.00037 0.00045 -0.00129 -0.00084 2.08610 R11 2.07162 0.00005 0.00013 0.00016 0.00029 2.07191 R12 2.53912 -0.00012 -0.00007 -0.00032 -0.00038 2.53874 R13 2.05581 -0.00004 -0.00015 0.00005 -0.00010 2.05571 R14 2.05599 -0.00014 -0.00004 -0.00033 -0.00036 2.05562 A1 2.10663 -0.00006 0.00035 0.00019 0.00051 2.10714 A2 2.10698 0.00005 -0.00042 0.00028 -0.00014 2.10685 A3 2.06935 0.00001 0.00006 -0.00036 -0.00029 2.06905 A4 2.09897 0.00012 0.00057 0.00164 0.00216 2.10113 A5 2.10908 -0.00004 0.00015 -0.00084 -0.00067 2.10841 A6 2.07291 -0.00007 -0.00076 -0.00064 -0.00138 2.07153 A7 1.95047 -0.00002 0.00183 0.00111 0.00286 1.95333 A8 1.89332 -0.00007 0.00026 -0.00103 -0.00077 1.89255 A9 1.93614 0.00005 -0.00017 -0.00045 -0.00059 1.93555 A10 1.91074 0.00005 0.00110 -0.00055 0.00056 1.91130 A11 1.92040 -0.00002 -0.00132 -0.00007 -0.00136 1.91904 A12 1.84973 0.00002 -0.00182 0.00095 -0.00088 1.84885 A13 1.95047 -0.00002 0.00183 0.00111 0.00286 1.95333 A14 1.91074 0.00005 0.00110 -0.00055 0.00056 1.91130 A15 1.92040 -0.00002 -0.00132 -0.00007 -0.00136 1.91904 A16 1.89332 -0.00007 0.00026 -0.00103 -0.00077 1.89255 A17 1.93614 0.00005 -0.00017 -0.00045 -0.00059 1.93555 A18 1.84973 0.00002 -0.00182 0.00095 -0.00088 1.84885 A19 2.09897 0.00012 0.00057 0.00164 0.00216 2.10113 A20 2.07291 -0.00007 -0.00076 -0.00064 -0.00138 2.07153 A21 2.10908 -0.00004 0.00015 -0.00084 -0.00067 2.10841 A22 2.10663 -0.00006 0.00035 0.00019 0.00051 2.10714 A23 2.06935 0.00001 0.00006 -0.00036 -0.00029 2.06905 A24 2.10698 0.00005 -0.00042 0.00028 -0.00014 2.10685 D1 0.03230 0.00007 -0.00070 0.00370 0.00299 0.03529 D2 3.10136 0.00011 -0.00136 0.00611 0.00475 3.10611 D3 -3.08643 -0.00001 0.00026 -0.00187 -0.00162 -3.08805 D4 -0.01737 0.00003 -0.00040 0.00054 0.00014 -0.01723 D5 0.24847 -0.00010 -0.00198 -0.00790 -0.00988 0.23859 D6 -2.91550 -0.00003 -0.00292 -0.00244 -0.00537 -2.92087 D7 -2.91550 -0.00003 -0.00292 -0.00244 -0.00537 -2.92087 D8 0.20372 0.00005 -0.00387 0.00302 -0.00085 0.20286 D9 -0.53491 0.00005 0.00552 0.00392 0.00944 -0.52547 D10 1.57325 0.00005 0.00818 0.00324 0.01142 1.58467 D11 -2.68506 0.00006 0.00603 0.00354 0.00958 -2.67548 D12 2.67772 0.00000 0.00612 0.00157 0.00769 2.68542 D13 -1.49731 0.00000 0.00878 0.00089 0.00967 -1.48764 D14 0.52757 0.00001 0.00663 0.00119 0.00783 0.53540 D15 0.75207 -0.00011 -0.00737 -0.00794 -0.01532 0.73675 D16 -1.34591 -0.00004 -0.00957 -0.00700 -0.01657 -1.36248 D17 2.91112 -0.00008 -0.00725 -0.00779 -0.01505 2.89607 D18 -1.34591 -0.00004 -0.00957 -0.00700 -0.01657 -1.36248 D19 2.83929 0.00002 -0.01177 -0.00605 -0.01781 2.82148 D20 0.81314 -0.00001 -0.00945 -0.00684 -0.01630 0.79684 D21 2.91112 -0.00008 -0.00725 -0.00779 -0.01505 2.89607 D22 0.81314 -0.00001 -0.00945 -0.00684 -0.01630 0.79684 D23 -1.21302 -0.00005 -0.00713 -0.00764 -0.01478 -1.22780 D24 -0.53491 0.00005 0.00552 0.00392 0.00944 -0.52547 D25 2.67772 0.00000 0.00612 0.00157 0.00769 2.68542 D26 1.57325 0.00005 0.00818 0.00324 0.01142 1.58467 D27 -1.49731 0.00000 0.00878 0.00089 0.00967 -1.48764 D28 -2.68506 0.00006 0.00603 0.00354 0.00958 -2.67548 D29 0.52757 0.00001 0.00663 0.00119 0.00783 0.53540 D30 0.03230 0.00007 -0.00070 0.00370 0.00299 0.03529 D31 -3.08643 -0.00001 0.00026 -0.00187 -0.00162 -3.08805 D32 3.10136 0.00011 -0.00136 0.00611 0.00475 3.10611 D33 -0.01737 0.00003 -0.00040 0.00054 0.00014 -0.01723 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.025520 0.001800 NO RMS Displacement 0.007673 0.001200 NO Predicted change in Energy=-7.631760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576519 0.212109 -0.122156 2 6 0 1.892442 0.481699 -0.099584 3 6 0 2.382643 1.872354 0.235389 4 6 0 1.376726 2.955473 -0.195026 5 6 0 -0.047817 2.561686 0.124401 6 6 0 -0.409466 1.267865 0.133353 7 1 0 0.219416 -0.797398 -0.313619 8 1 0 2.625374 -0.306727 -0.256380 9 1 0 2.544750 1.932155 1.325697 10 1 0 1.457251 3.121793 -1.283365 11 1 0 -0.784081 3.347006 0.281170 12 1 0 -1.443212 0.981172 0.313524 13 1 0 3.359004 2.064347 -0.225007 14 1 0 1.632898 3.912136 0.275376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343444 0.000000 3 C 2.479181 1.512093 0.000000 4 C 2.858617 2.528760 1.539568 0.000000 5 C 2.443583 2.853264 2.528760 1.512093 0.000000 6 C 1.466994 2.443583 2.858617 2.479181 1.343444 7 H 1.087789 2.116818 3.479732 3.929055 3.398046 8 H 2.117785 1.087837 2.247031 3.493542 3.939383 9 H 2.988105 2.135592 1.103914 2.173490 2.925888 10 H 3.254283 2.925888 2.173490 1.103914 2.135592 11 H 3.441146 3.939383 3.493542 2.247031 1.087837 12 H 2.204674 3.398046 3.929055 3.479732 2.116818 13 H 3.344187 2.161322 1.096406 2.173575 3.460615 14 H 3.868355 3.460615 2.173575 1.096406 2.161322 6 7 8 9 10 6 C 0.000000 7 H 2.204674 0.000000 8 H 3.441146 2.456149 0.000000 9 H 3.254283 3.942714 2.742637 0.000000 10 H 2.988105 4.222878 3.764832 3.066772 0.000000 11 H 2.117785 4.305446 5.026242 3.764832 2.742637 12 H 1.087789 2.514150 4.305446 4.222878 3.942714 13 H 3.868355 4.249053 2.482175 1.756464 2.419705 14 H 3.344187 4.952228 4.366530 2.419705 1.756464 11 12 13 14 11 H 0.000000 12 H 2.456149 0.000000 13 H 4.366530 4.952228 0.000000 14 H 2.482175 4.249053 2.577625 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.046716 0.732008 1.260172 2 6 0 -0.046716 1.425867 0.113580 3 6 0 -0.295996 0.710601 -1.195114 4 6 0 0.295996 -0.710601 -1.195114 5 6 0 0.046716 -1.425867 0.113580 6 6 0 -0.046716 -0.732008 1.260172 7 1 0 0.176383 1.244639 2.210793 8 1 0 -0.010504 2.513099 0.115858 9 1 0 -1.386012 0.655929 -1.360949 10 1 0 1.386012 -0.655929 -1.360949 11 1 0 0.010504 -2.513099 0.115858 12 1 0 -0.176383 -1.244639 2.210793 13 1 0 0.108177 1.284264 -2.037528 14 1 0 -0.108177 -1.284264 -2.037528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546101 5.0418178 2.6740111 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5635901109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001537 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (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) (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) (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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910080 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0102 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 0.000159505 -0.000074215 -0.000276857 2 6 -0.000198327 0.000040171 0.000004234 3 6 0.000215158 -0.000025840 0.000291339 4 6 -0.000008112 0.000218795 -0.000289658 5 6 0.000026160 -0.000200622 -0.000005632 6 6 -0.000065217 0.000162086 0.000277622 7 1 -0.000005257 0.000007492 0.000052938 8 1 0.000029508 -0.000011553 0.000016725 9 1 -0.000022412 -0.000045858 -0.000128409 10 1 -0.000048435 -0.000020168 0.000127834 11 1 -0.000009303 0.000030383 -0.000016561 12 1 0.000007563 -0.000005343 -0.000052920 13 1 -0.000045566 -0.000031684 -0.000052233 14 1 -0.000035263 -0.000043644 0.000051577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291339 RMS 0.000121396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143779 RMS 0.000045012 Search for a local minimum. Step number 5 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 2 3 4 5 DE= -8.86D-06 DEPred=-7.63D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 1.4270D+00 1.8058D-01 Trust test= 1.16D+00 RLast= 6.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00802 0.00889 0.01277 0.01546 Eigenvalues --- 0.01906 0.01928 0.03650 0.04171 0.05373 Eigenvalues --- 0.05569 0.09034 0.09169 0.09596 0.11968 Eigenvalues --- 0.15689 0.15956 0.15998 0.16141 0.20464 Eigenvalues --- 0.20729 0.21999 0.26975 0.27529 0.27842 Eigenvalues --- 0.28050 0.35822 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37308 0.37958 0.51003 Eigenvalues --- 0.54081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.98083045D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89264 0.16211 -0.05474 Iteration 1 RMS(Cart)= 0.00110662 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000483 ClnCor: largest displacement from symmetrization is 4.97D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53874 -0.00010 0.00002 -0.00021 -0.00018 2.53856 R2 2.77222 0.00009 -0.00009 0.00052 0.00043 2.77265 R3 2.05562 -0.00001 0.00003 -0.00012 -0.00009 2.05553 R4 2.85744 0.00002 -0.00021 0.00029 0.00008 2.85752 R5 2.05571 0.00003 -0.00003 0.00006 0.00003 2.05574 R6 2.90936 0.00014 -0.00011 0.00078 0.00066 2.91003 R7 2.08610 -0.00013 0.00022 -0.00065 -0.00043 2.08567 R8 2.07191 -0.00003 0.00001 -0.00008 -0.00008 2.07183 R9 2.85744 0.00002 -0.00021 0.00029 0.00008 2.85752 R10 2.08610 -0.00013 0.00022 -0.00065 -0.00043 2.08567 R11 2.07191 -0.00003 0.00001 -0.00008 -0.00008 2.07183 R12 2.53874 -0.00010 0.00002 -0.00021 -0.00018 2.53856 R13 2.05571 0.00003 -0.00003 0.00006 0.00003 2.05574 R14 2.05562 -0.00001 0.00003 -0.00012 -0.00009 2.05553 A1 2.10714 -0.00003 0.00005 -0.00023 -0.00019 2.10696 A2 2.10685 0.00002 -0.00011 0.00022 0.00012 2.10697 A3 2.06905 0.00000 0.00005 -0.00004 0.00001 2.06907 A4 2.10113 0.00007 -0.00007 0.00053 0.00045 2.10159 A5 2.10841 -0.00002 0.00012 -0.00024 -0.00012 2.10830 A6 2.07153 -0.00005 -0.00007 -0.00030 -0.00037 2.07116 A7 1.95333 -0.00006 0.00022 -0.00012 0.00008 1.95341 A8 1.89255 0.00000 0.00016 -0.00024 -0.00009 1.89246 A9 1.93555 0.00000 0.00001 -0.00047 -0.00045 1.93510 A10 1.91130 0.00004 0.00026 0.00014 0.00040 1.91169 A11 1.91904 0.00001 -0.00023 0.00000 -0.00023 1.91881 A12 1.84885 0.00001 -0.00043 0.00075 0.00032 1.84917 A13 1.95333 -0.00006 0.00022 -0.00012 0.00008 1.95341 A14 1.91130 0.00004 0.00026 0.00014 0.00040 1.91169 A15 1.91904 0.00001 -0.00023 0.00000 -0.00023 1.91881 A16 1.89255 0.00000 0.00016 -0.00024 -0.00009 1.89246 A17 1.93555 0.00000 0.00001 -0.00047 -0.00045 1.93510 A18 1.84885 0.00001 -0.00043 0.00075 0.00032 1.84917 A19 2.10113 0.00007 -0.00007 0.00053 0.00045 2.10159 A20 2.07153 -0.00005 -0.00007 -0.00030 -0.00037 2.07116 A21 2.10841 -0.00002 0.00012 -0.00024 -0.00012 2.10830 A22 2.10714 -0.00003 0.00005 -0.00023 -0.00019 2.10696 A23 2.06905 0.00000 0.00005 -0.00004 0.00001 2.06907 A24 2.10685 0.00002 -0.00011 0.00022 0.00012 2.10697 D1 0.03529 -0.00003 -0.00052 -0.00124 -0.00176 0.03353 D2 3.10611 -0.00005 -0.00090 -0.00132 -0.00223 3.10389 D3 -3.08805 0.00004 0.00025 0.00131 0.00156 -3.08649 D4 -0.01723 0.00002 -0.00013 0.00123 0.00110 -0.01613 D5 0.23859 0.00008 0.00049 0.00148 0.00197 0.24056 D6 -2.92087 0.00001 -0.00027 -0.00102 -0.00128 -2.92215 D7 -2.92087 0.00001 -0.00027 -0.00102 -0.00128 -2.92215 D8 0.20286 -0.00006 -0.00102 -0.00351 -0.00453 0.19833 D9 -0.52547 -0.00001 0.00057 0.00094 0.00151 -0.52395 D10 1.58467 0.00000 0.00113 0.00087 0.00200 1.58666 D11 -2.67548 0.00001 0.00071 0.00137 0.00208 -2.67340 D12 2.68542 0.00000 0.00094 0.00102 0.00196 2.68738 D13 -1.48764 0.00001 0.00149 0.00095 0.00244 -1.48519 D14 0.53540 0.00002 0.00107 0.00146 0.00253 0.53793 D15 0.73675 0.00001 -0.00048 -0.00092 -0.00140 0.73535 D16 -1.36248 0.00002 -0.00098 -0.00063 -0.00160 -1.36408 D17 2.89607 -0.00002 -0.00047 -0.00161 -0.00209 2.89398 D18 -1.36248 0.00002 -0.00098 -0.00063 -0.00160 -1.36408 D19 2.82148 0.00004 -0.00148 -0.00033 -0.00181 2.81967 D20 0.79684 -0.00001 -0.00097 -0.00132 -0.00229 0.79455 D21 2.89607 -0.00002 -0.00047 -0.00161 -0.00209 2.89398 D22 0.79684 -0.00001 -0.00097 -0.00132 -0.00229 0.79455 D23 -1.22780 -0.00006 -0.00047 -0.00231 -0.00278 -1.23058 D24 -0.52547 -0.00001 0.00057 0.00094 0.00151 -0.52395 D25 2.68542 0.00000 0.00094 0.00102 0.00196 2.68738 D26 1.58467 0.00000 0.00113 0.00087 0.00200 1.58666 D27 -1.48764 0.00001 0.00149 0.00095 0.00244 -1.48519 D28 -2.67548 0.00001 0.00071 0.00137 0.00208 -2.67340 D29 0.53540 0.00002 0.00107 0.00146 0.00253 0.53793 D30 0.03529 -0.00003 -0.00052 -0.00124 -0.00176 0.03353 D31 -3.08805 0.00004 0.00025 0.00131 0.00156 -3.08649 D32 3.10611 -0.00005 -0.00090 -0.00132 -0.00223 3.10389 D33 -0.01723 0.00002 -0.00013 0.00123 0.00110 -0.01613 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003582 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-9.112915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576502 0.212062 -0.122679 2 6 0 1.892320 0.481624 -0.099433 3 6 0 2.382995 1.872284 0.235017 4 6 0 1.376678 2.955826 -0.194652 5 6 0 -0.047899 2.561570 0.124248 6 6 0 -0.409519 1.267848 0.133876 7 1 0 0.219431 -0.797739 -0.312360 8 1 0 2.625262 -0.307070 -0.254924 9 1 0 2.546482 1.931886 1.324901 10 1 0 1.457098 3.123533 -1.282557 11 1 0 -0.784418 3.346931 0.279710 12 1 0 -1.443540 0.981222 0.312262 13 1 0 3.358670 2.063873 -0.226902 14 1 0 1.632385 3.911822 0.277264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.479456 1.512136 0.000000 4 C 2.858969 2.529156 1.539919 0.000000 5 C 2.443571 2.853183 2.529156 1.512136 0.000000 6 C 1.467223 2.443571 2.858969 2.479456 1.343347 7 H 1.087739 2.116758 3.479893 3.929673 3.398095 8 H 2.117641 1.087852 2.246847 3.494150 3.939373 9 H 2.988997 2.135396 1.103689 2.173922 2.927265 10 H 3.255369 2.927265 2.173922 1.103689 2.135396 11 H 3.441138 3.939373 3.494150 2.246847 1.087852 12 H 2.204848 3.398095 3.929673 3.479893 2.116758 13 H 3.343730 2.161006 1.096366 2.173687 3.460596 14 H 3.868213 3.460596 2.173687 1.096366 2.161006 6 7 8 9 10 6 C 0.000000 7 H 2.204848 0.000000 8 H 3.441138 2.456029 0.000000 9 H 3.255369 3.942923 2.741346 0.000000 10 H 2.988997 4.224864 3.766918 3.066858 0.000000 11 H 2.117641 4.305409 5.026279 3.766918 2.741346 12 H 1.087739 2.514026 4.305409 4.224864 3.942923 13 H 3.868213 4.248642 2.481944 1.756464 2.419352 14 H 3.343730 4.952177 4.366701 2.419352 1.756464 11 12 13 14 11 H 0.000000 12 H 2.456029 0.000000 13 H 4.366701 4.952177 0.000000 14 H 2.481944 4.248642 2.578597 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.047108 0.732097 1.260224 2 6 0 -0.047108 1.425814 0.113724 3 6 0 -0.295778 0.710882 -1.195317 4 6 0 0.295778 -0.710882 -1.195317 5 6 0 0.047108 -1.425814 0.113724 6 6 0 -0.047108 -0.732097 1.260224 7 1 0 0.174888 1.244787 2.211011 8 1 0 -0.012402 2.513109 0.116169 9 1 0 -1.385481 0.657150 -1.362023 10 1 0 1.385481 -0.657150 -1.362023 11 1 0 0.012402 -2.513109 0.116169 12 1 0 -0.174888 -1.244787 2.211011 13 1 0 0.109824 1.284612 -2.036945 14 1 0 -0.109824 -1.284612 -2.036945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540846 5.0412235 2.6734993 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5538112109 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\cyclohexadiene_opt_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (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) (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) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=24192598. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910711 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0102 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 0.000028817 0.000011888 0.000074569 2 6 -0.000085734 0.000032585 -0.000019690 3 6 0.000054904 -0.000017046 0.000050872 4 6 -0.000012700 0.000056378 -0.000050529 5 6 0.000026303 -0.000087972 0.000019208 6 6 0.000014532 0.000028512 -0.000074217 7 1 -0.000014026 -0.000003134 -0.000025629 8 1 0.000028302 -0.000005308 -0.000029735 9 1 -0.000012821 -0.000005925 -0.000018641 10 1 -0.000006974 -0.000012522 0.000018480 11 1 -0.000003563 0.000028364 0.000029936 12 1 -0.000004336 -0.000013978 0.000025479 13 1 -0.000004783 -0.000007395 -0.000024295 14 1 -0.000007924 -0.000004447 0.000024192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087972 RMS 0.000034515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029949 RMS 0.000012651 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -6.30D-07 DEPred=-9.11D-07 R= 6.92D-01 Trust test= 6.92D-01 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00254 0.00802 0.00900 0.01277 0.01568 Eigenvalues --- 0.01928 0.02425 0.03651 0.04039 0.05367 Eigenvalues --- 0.05372 0.09057 0.09169 0.09652 0.11968 Eigenvalues --- 0.15568 0.15956 0.15998 0.16100 0.19909 Eigenvalues --- 0.20472 0.21999 0.26869 0.27295 0.27841 Eigenvalues --- 0.28409 0.35271 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37341 0.38040 0.51003 Eigenvalues --- 0.53554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.37613550D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93650 0.11652 -0.07497 0.02195 Iteration 1 RMS(Cart)= 0.00022324 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 2.72D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53856 -0.00003 0.00000 -0.00007 -0.00007 2.53849 R2 2.77265 -0.00003 0.00002 -0.00011 -0.00009 2.77256 R3 2.05553 0.00001 -0.00001 0.00004 0.00003 2.05556 R4 2.85752 -0.00001 0.00007 -0.00007 0.00001 2.85753 R5 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R6 2.91003 0.00002 0.00002 0.00008 0.00010 2.91012 R7 2.08567 -0.00002 -0.00007 0.00000 -0.00007 2.08560 R8 2.07183 0.00000 0.00001 -0.00001 -0.00001 2.07182 R9 2.85752 -0.00001 0.00007 -0.00007 0.00001 2.85753 R10 2.08567 -0.00002 -0.00007 0.00000 -0.00007 2.08560 R11 2.07183 0.00000 0.00001 -0.00001 -0.00001 2.07182 R12 2.53856 -0.00003 0.00000 -0.00007 -0.00007 2.53849 R13 2.05574 0.00003 0.00001 0.00006 0.00007 2.05581 R14 2.05553 0.00001 -0.00001 0.00004 0.00003 2.05556 A1 2.10696 0.00000 0.00000 -0.00005 -0.00005 2.10691 A2 2.10697 0.00001 0.00003 0.00006 0.00009 2.10706 A3 2.06907 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A4 2.10159 0.00002 0.00002 0.00009 0.00012 2.10170 A5 2.10830 0.00001 -0.00005 0.00009 0.00004 2.10834 A6 2.07116 -0.00003 0.00004 -0.00019 -0.00015 2.07101 A7 1.95341 -0.00002 -0.00006 -0.00012 -0.00018 1.95323 A8 1.89246 0.00000 -0.00007 0.00012 0.00005 1.89251 A9 1.93510 0.00000 0.00002 -0.00014 -0.00012 1.93497 A10 1.91169 0.00000 -0.00012 0.00015 0.00003 1.91172 A11 1.91881 0.00000 0.00009 -0.00008 0.00001 1.91882 A12 1.84917 0.00001 0.00014 0.00010 0.00024 1.84941 A13 1.95341 -0.00002 -0.00006 -0.00012 -0.00018 1.95323 A14 1.91169 0.00000 -0.00012 0.00015 0.00003 1.91172 A15 1.91881 0.00000 0.00009 -0.00008 0.00001 1.91882 A16 1.89246 0.00000 -0.00007 0.00012 0.00005 1.89251 A17 1.93510 0.00000 0.00002 -0.00014 -0.00012 1.93497 A18 1.84917 0.00001 0.00014 0.00010 0.00024 1.84941 A19 2.10159 0.00002 0.00002 0.00009 0.00012 2.10170 A20 2.07116 -0.00003 0.00004 -0.00019 -0.00015 2.07101 A21 2.10830 0.00001 -0.00005 0.00009 0.00004 2.10834 A22 2.10696 0.00000 0.00000 -0.00005 -0.00005 2.10691 A23 2.06907 -0.00001 -0.00002 0.00000 -0.00003 2.06904 A24 2.10697 0.00001 0.00003 0.00006 0.00009 2.10706 D1 0.03353 0.00001 0.00035 0.00014 0.00049 0.03402 D2 3.10389 0.00001 0.00055 0.00006 0.00061 3.10450 D3 -3.08649 0.00000 -0.00021 -0.00012 -0.00033 -3.08682 D4 -0.01613 -0.00001 -0.00002 -0.00020 -0.00021 -0.01634 D5 0.24056 -0.00001 -0.00042 -0.00008 -0.00050 0.24006 D6 -2.92215 0.00000 0.00013 0.00018 0.00031 -2.92184 D7 -2.92215 0.00000 0.00013 0.00018 0.00031 -2.92184 D8 0.19833 0.00002 0.00069 0.00043 0.00112 0.19945 D9 -0.52395 -0.00001 -0.00023 -0.00023 -0.00046 -0.52441 D10 1.58666 -0.00001 -0.00047 -0.00004 -0.00050 1.58616 D11 -2.67340 0.00000 -0.00032 0.00007 -0.00025 -2.67365 D12 2.68738 -0.00001 -0.00042 -0.00016 -0.00058 2.68680 D13 -1.48519 -0.00001 -0.00066 0.00003 -0.00063 -1.48582 D14 0.53793 0.00000 -0.00051 0.00014 -0.00037 0.53756 D15 0.73535 -0.00001 0.00013 0.00020 0.00033 0.73568 D16 -1.36408 0.00000 0.00033 0.00003 0.00036 -1.36372 D17 2.89398 -0.00001 0.00017 -0.00012 0.00005 2.89403 D18 -1.36408 0.00000 0.00033 0.00003 0.00036 -1.36372 D19 2.81967 0.00001 0.00053 -0.00014 0.00039 2.82006 D20 0.79455 0.00000 0.00037 -0.00029 0.00008 0.79463 D21 2.89398 -0.00001 0.00017 -0.00012 0.00005 2.89403 D22 0.79455 0.00000 0.00037 -0.00029 0.00008 0.79463 D23 -1.23058 -0.00002 0.00022 -0.00045 -0.00023 -1.23081 D24 -0.52395 -0.00001 -0.00023 -0.00023 -0.00046 -0.52441 D25 2.68738 -0.00001 -0.00042 -0.00016 -0.00058 2.68680 D26 1.58666 -0.00001 -0.00047 -0.00004 -0.00050 1.58616 D27 -1.48519 -0.00001 -0.00066 0.00003 -0.00063 -1.48582 D28 -2.67340 0.00000 -0.00032 0.00007 -0.00025 -2.67365 D29 0.53793 0.00000 -0.00051 0.00014 -0.00037 0.53756 D30 0.03353 0.00001 0.00035 0.00014 0.00049 0.03402 D31 -3.08649 0.00000 -0.00021 -0.00012 -0.00033 -3.08682 D32 3.10389 0.00001 0.00055 0.00006 0.00061 3.10450 D33 -0.01613 -0.00001 -0.00002 -0.00020 -0.00021 -0.01634 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-7.282890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3433 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4672 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0879 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5399 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1037 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5121 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1037 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0964 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0879 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7198 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7203 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5487 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.412 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7964 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.6688 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.9221 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4297 -DE/DX = 0.0 ! ! A9 A(2,3,13) 110.8729 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5319 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.9399 -DE/DX = 0.0 ! ! A12 A(9,3,13) 105.9495 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9221 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.5319 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.9399 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4297 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8729 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.9495 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.412 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.6688 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7964 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7198 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.5487 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.7203 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.9212 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.8397 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.8428 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.9242 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 13.7828 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -167.4268 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -167.4268 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 11.3635 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -30.0203 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 90.9091 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -153.1746 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 153.9754 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -85.0952 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 30.821 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 42.1324 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -78.1562 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) 165.8128 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -78.1562 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 161.5552 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 45.5242 -DE/DX = 0.0 ! ! D21 D(13,3,4,5) 165.8128 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) 45.5242 -DE/DX = 0.0 ! ! D23 D(13,3,4,14) -70.5068 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -30.0203 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 153.9754 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) 90.9091 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) -85.0952 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) -153.1746 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) 30.821 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 1.9212 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -176.8428 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 177.8397 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.9242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576502 0.212062 -0.122679 2 6 0 1.892320 0.481624 -0.099433 3 6 0 2.382995 1.872284 0.235017 4 6 0 1.376678 2.955826 -0.194652 5 6 0 -0.047899 2.561570 0.124248 6 6 0 -0.409519 1.267848 0.133876 7 1 0 0.219431 -0.797739 -0.312360 8 1 0 2.625262 -0.307070 -0.254924 9 1 0 2.546482 1.931886 1.324901 10 1 0 1.457098 3.123533 -1.282557 11 1 0 -0.784418 3.346931 0.279710 12 1 0 -1.443540 0.981222 0.312262 13 1 0 3.358670 2.063873 -0.226902 14 1 0 1.632385 3.911822 0.277264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343347 0.000000 3 C 2.479456 1.512136 0.000000 4 C 2.858969 2.529156 1.539919 0.000000 5 C 2.443571 2.853183 2.529156 1.512136 0.000000 6 C 1.467223 2.443571 2.858969 2.479456 1.343347 7 H 1.087739 2.116758 3.479893 3.929673 3.398095 8 H 2.117641 1.087852 2.246847 3.494150 3.939373 9 H 2.988997 2.135396 1.103689 2.173922 2.927265 10 H 3.255369 2.927265 2.173922 1.103689 2.135396 11 H 3.441138 3.939373 3.494150 2.246847 1.087852 12 H 2.204848 3.398095 3.929673 3.479893 2.116758 13 H 3.343730 2.161006 1.096366 2.173687 3.460596 14 H 3.868213 3.460596 2.173687 1.096366 2.161006 6 7 8 9 10 6 C 0.000000 7 H 2.204848 0.000000 8 H 3.441138 2.456029 0.000000 9 H 3.255369 3.942923 2.741346 0.000000 10 H 2.988997 4.224864 3.766918 3.066858 0.000000 11 H 2.117641 4.305409 5.026279 3.766918 2.741346 12 H 1.087739 2.514026 4.305409 4.224864 3.942923 13 H 3.868213 4.248642 2.481944 1.756464 2.419352 14 H 3.343730 4.952177 4.366701 2.419352 1.756464 11 12 13 14 11 H 0.000000 12 H 2.456029 0.000000 13 H 4.366701 4.952177 0.000000 14 H 2.481944 4.248642 2.578597 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 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 0.047108 0.732097 1.260224 2 6 0 -0.047108 1.425814 0.113724 3 6 0 -0.295778 0.710882 -1.195317 4 6 0 0.295778 -0.710882 -1.195317 5 6 0 0.047108 -1.425814 0.113724 6 6 0 -0.047108 -0.732097 1.260224 7 1 0 0.174888 1.244787 2.211011 8 1 0 -0.012402 2.513109 0.116169 9 1 0 -1.385481 0.657150 -1.362023 10 1 0 1.385481 -0.657150 -1.362023 11 1 0 0.012402 -2.513109 0.116169 12 1 0 -0.174888 -1.244787 2.211011 13 1 0 0.109824 1.284612 -2.036945 14 1 0 -0.109824 -1.284612 -2.036945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0540846 5.0412235 2.6734993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18494 -10.18474 -10.18127 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48279 -0.43744 -0.41430 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36469 -0.32816 -0.31322 Alpha occ. eigenvalues -- -0.29945 -0.20551 Alpha virt. eigenvalues -- -0.01711 0.08745 0.09760 0.13982 0.14116 Alpha virt. eigenvalues -- 0.15340 0.16862 0.17384 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23452 0.25641 0.26987 0.34211 0.40903 Alpha virt. eigenvalues -- 0.48251 0.48784 0.53091 0.55212 0.58243 Alpha virt. eigenvalues -- 0.58619 0.60163 0.60871 0.63738 0.64306 Alpha virt. eigenvalues -- 0.64848 0.66197 0.72431 0.73464 0.76573 Alpha virt. eigenvalues -- 0.83400 0.85029 0.85171 0.86529 0.87672 Alpha virt. eigenvalues -- 0.90953 0.91249 0.94334 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06358 1.06655 1.08588 1.16687 1.25058 Alpha virt. eigenvalues -- 1.34561 1.38553 1.41056 1.50912 1.51732 Alpha virt. eigenvalues -- 1.57949 1.59781 1.70380 1.72746 1.85268 Alpha virt. eigenvalues -- 1.86128 1.90184 1.93383 1.94351 2.00719 Alpha virt. eigenvalues -- 2.03637 2.05507 2.18123 2.18774 2.22662 Alpha virt. eigenvalues -- 2.23829 2.32802 2.38322 2.38947 2.52021 Alpha virt. eigenvalues -- 2.53032 2.55999 2.60922 2.67919 2.69187 Alpha virt. eigenvalues -- 2.74435 2.94605 3.17507 4.09913 4.16101 Alpha virt. eigenvalues -- 4.17200 4.37317 4.38664 4.60255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826614 0.665124 -0.035382 -0.027388 -0.032205 0.435945 2 C 0.665124 4.933961 0.371959 -0.028039 -0.039805 -0.032205 3 C -0.035382 0.371959 5.031221 0.372854 -0.028039 -0.027388 4 C -0.027388 -0.028039 0.372854 5.031221 0.371959 -0.035382 5 C -0.032205 -0.039805 -0.028039 0.371959 4.933961 0.665124 6 C 0.435945 -0.032205 -0.027388 -0.035382 0.665124 4.826614 7 H 0.361587 -0.050023 0.006484 -0.000093 0.005829 -0.047879 8 H -0.035841 0.361436 -0.051551 0.003779 0.000276 0.005071 9 H -0.007366 -0.041261 0.359878 -0.036866 0.001461 0.003804 10 H 0.003804 0.001461 -0.036866 0.359878 -0.041261 -0.007366 11 H 0.005071 0.000276 0.003779 -0.051551 0.361436 -0.035841 12 H -0.047879 0.005829 -0.000093 0.006484 -0.050023 0.361587 13 H 0.003136 -0.029599 0.364917 -0.032880 0.003793 0.000776 14 H 0.000776 0.003793 -0.032880 0.364917 -0.029599 0.003136 7 8 9 10 11 12 1 C 0.361587 -0.035841 -0.007366 0.003804 0.005071 -0.047879 2 C -0.050023 0.361436 -0.041261 0.001461 0.000276 0.005829 3 C 0.006484 -0.051551 0.359878 -0.036866 0.003779 -0.000093 4 C -0.000093 0.003779 -0.036866 0.359878 -0.051551 0.006484 5 C 0.005829 0.000276 0.001461 -0.041261 0.361436 -0.050023 6 C -0.047879 0.005071 0.003804 -0.007366 -0.035841 0.361587 7 H 0.614998 -0.008031 -0.000178 0.000007 -0.000167 -0.005110 8 H -0.008031 0.600741 0.002536 0.000034 0.000013 -0.000167 9 H -0.000178 0.002536 0.606517 0.006694 0.000034 0.000007 10 H 0.000007 0.000034 0.006694 0.606517 0.002536 -0.000178 11 H -0.000167 0.000013 0.000034 0.002536 0.600741 -0.008031 12 H -0.005110 -0.000167 0.000007 -0.000178 -0.008031 0.614998 13 H -0.000148 -0.004151 -0.037783 -0.006995 -0.000140 0.000009 14 H 0.000009 -0.000140 -0.006995 -0.037783 -0.004151 -0.000148 13 14 1 C 0.003136 0.000776 2 C -0.029599 0.003793 3 C 0.364917 -0.032880 4 C -0.032880 0.364917 5 C 0.003793 -0.029599 6 C 0.000776 0.003136 7 H -0.000148 0.000009 8 H -0.004151 -0.000140 9 H -0.037783 -0.006995 10 H -0.006995 -0.037783 11 H -0.000140 -0.004151 12 H 0.000009 -0.000148 13 H 0.599568 -0.000070 14 H -0.000070 0.599568 Mulliken charges: 1 1 C -0.115995 2 C -0.122910 3 C -0.298894 4 C -0.298894 5 C -0.122910 6 C -0.115995 7 H 0.122716 8 H 0.125996 9 H 0.149519 10 H 0.149519 11 H 0.125996 12 H 0.122716 13 H 0.139567 14 H 0.139567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006721 2 C 0.003086 3 C -0.009807 4 C -0.009807 5 C 0.003086 6 C 0.006721 Electronic spatial extent (au): = 508.2956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3780 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5967 YY= -34.5299 ZZ= -34.2371 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8088 YY= 1.2580 ZZ= 1.5508 XY= 0.0800 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8032 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1233 XYZ= 0.4646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9509 YYYY= -293.0884 ZZZZ= -305.9196 XXXY= 9.2109 XXXZ= 0.0000 YYYX= 11.3190 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6854 XXZZ= -65.9138 YYZZ= -101.4223 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8260 N-N= 2.185538112109D+02 E-N=-9.768969413508D+02 KE= 2.310701588816D+02 Symmetry A KE= 1.181159344768D+02 Symmetry B KE= 1.129542244047D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|ML4111|17-Mar -2014|0||# opt b3lyp/6-31g(d) geom=connectivity||cyclohexadiene_opt_63 1g||0,1|C,0.5765021318,0.2120615418,-0.1226790981|C,1.892319598,0.4816 241407,-0.0994329407|C,2.3829948063,1.8722842954,0.2350165003|C,1.3766 782272,2.9558260876,-0.194651826|C,-0.0478986868,2.5615702569,0.124248 1745|C,-0.4095188697,1.2678476676,0.1338756462|H,0.219430635,-0.797739 2456,-0.312359582|H,2.6252622315,-0.3070701918,-0.2549241197|H,2.54648 16372,1.9318860359,1.3249014874|H,1.4570979068,3.1235326082,-1.2825565 987|H,-0.7844184626,3.3469308777,0.2797103116|H,-1.44354025,0.98122179 44,0.312262204|H,3.3586704843,2.0638730494,-0.2269023833|H,1.632384600 3,3.9118217594,0.2772643325||Version=EM64W-G09RevD.01|State=1-A|HF=-23 3.4189107|RMSD=5.304e-009|RMSF=3.451e-005|Dipole=0.1087923,0.1013888,0 .0008833|Quadrupole=1.0305488,1.0070333,-2.0375821,0.1335713,-0.253631 1,0.2999462|PG=C02 [X(C6H8)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 15:39:40 2014.