Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ react_anti2 reopt 631G-d ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87022 0.45424 0.16893 H 1.89054 1.53097 0.16509 C 2.95629 -0.21906 -0.14631 H 3.87286 0.27436 -0.40816 H 2.97461 -1.29352 -0.15408 C 0.54379 -0.1694 0.52751 H 0.64932 -1.24633 0.60339 H 0.2099 0.19851 1.49273 C -0.54379 0.1694 -0.52751 H -0.2099 -0.19851 -1.49273 H -0.64932 1.24633 -0.60339 C -1.87022 -0.45424 -0.16893 H -1.89054 -1.53097 -0.16509 C -2.95629 0.21906 0.14631 H -2.97461 1.29352 0.15408 H -3.87286 -0.27436 0.40816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.3161 estimate D2E/DX2 ! ! R3 R(1,6) 1.509 estimate D2E/DX2 ! ! R4 R(3,4) 1.0734 estimate D2E/DX2 ! ! R5 R(3,5) 1.0746 estimate D2E/DX2 ! ! R6 R(6,7) 1.0847 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5526 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.509 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6727 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5089 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.8108 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8646 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8218 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3135 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9629 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9733 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3508 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7098 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4098 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3475 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3475 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4098 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3508 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7098 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9733 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9629 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5089 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8108 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6727 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8218 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8646 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3135 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1319 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.973 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.0796 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -1.0253 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -174.2326 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -55.784 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 64.327 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 6.7806 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 125.2291 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -114.6599 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 58.9334 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -58.2379 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8288 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2379 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8288 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.9334 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.327 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6599 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.784 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2291 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.2326 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.7806 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0253 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.0796 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.973 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1319 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870219 0.454236 0.168928 2 1 0 1.890542 1.530967 0.165086 3 6 0 2.956287 -0.219059 -0.146308 4 1 0 3.872863 0.274356 -0.408159 5 1 0 2.974610 -1.293522 -0.154082 6 6 0 0.543785 -0.169402 0.527515 7 1 0 0.649324 -1.246333 0.603395 8 1 0 0.209904 0.198512 1.492735 9 6 0 -0.543785 0.169402 -0.527515 10 1 0 -0.209904 -0.198512 -1.492735 11 1 0 -0.649324 1.246333 -0.603395 12 6 0 -1.870219 -0.454236 -0.168928 13 1 0 -1.890542 -1.530967 -0.165086 14 6 0 -2.956287 0.219059 0.146308 15 1 0 -2.974610 1.293522 0.154082 16 1 0 -3.872863 -0.274356 0.408159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.316147 2.072527 0.000000 4 H 2.091881 2.416046 1.073376 0.000000 5 H 2.092528 3.042172 1.074648 1.824735 0.000000 6 C 1.508952 2.199173 2.505327 3.486426 2.763535 7 H 2.138055 3.073455 2.634279 3.704988 2.446007 8 H 2.138809 2.522425 3.225437 4.127519 3.547079 9 C 2.528553 2.873935 3.542136 4.419507 3.828669 10 H 2.741189 3.186117 3.440647 4.250753 3.623833 11 H 2.751726 2.668801 3.918766 4.629582 4.448105 12 C 3.863981 4.265667 4.832285 5.794055 4.917010 13 H 4.265667 4.876581 5.021275 6.044428 4.870955 14 C 4.832285 5.021275 5.936000 6.851845 6.128105 15 H 4.917010 4.870955 6.128105 6.945696 6.494688 16 H 5.794055 6.044428 6.851845 7.807927 6.945696 6 7 8 9 10 6 C 0.000000 7 H 1.084747 0.000000 8 H 1.085581 1.752596 0.000000 9 C 1.552639 2.169509 2.156457 0.000000 10 H 2.156457 2.495989 3.040871 1.085581 0.000000 11 H 2.169509 3.058791 2.495989 1.084747 1.752596 12 C 2.528553 2.751726 2.741189 1.508952 2.138809 13 H 2.873935 2.668801 3.186117 2.199173 2.522425 14 C 3.542136 3.918766 3.440647 2.505327 3.225437 15 H 3.828669 4.448105 3.623833 2.763535 3.547079 16 H 4.419507 4.629582 4.250753 3.486426 4.127519 11 12 13 14 15 11 H 0.000000 12 C 2.138055 0.000000 13 H 3.073455 1.076930 0.000000 14 C 2.634279 1.316147 2.072527 0.000000 15 H 2.446007 2.092528 3.042172 1.074648 0.000000 16 H 3.704988 2.091881 2.416046 1.073376 1.824735 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870219 0.454236 0.168928 2 1 0 1.890542 1.530967 0.165086 3 6 0 2.956287 -0.219059 -0.146308 4 1 0 3.872863 0.274356 -0.408159 5 1 0 2.974610 -1.293522 -0.154082 6 6 0 0.543785 -0.169402 0.527515 7 1 0 0.649324 -1.246333 0.603395 8 1 0 0.209904 0.198512 1.492735 9 6 0 -0.543785 0.169402 -0.527515 10 1 0 -0.209904 -0.198512 -1.492735 11 1 0 -0.649324 1.246333 -0.603395 12 6 0 -1.870219 -0.454236 -0.168928 13 1 0 -1.890542 -1.530967 -0.165086 14 6 0 -2.956287 0.219059 0.146308 15 1 0 -2.974610 1.293522 0.154082 16 1 0 -3.872863 -0.274356 0.408159 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9047074 1.3639007 1.3466780 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0968581637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609554982 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81017 -0.77125 -0.71181 -0.63158 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47883 -0.46003 -0.44104 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38039 -0.35150 -0.34129 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24780 Alpha virt. eigenvalues -- 0.02333 0.03336 0.11078 0.11819 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15612 0.16310 0.19170 0.19233 Alpha virt. eigenvalues -- 0.19681 0.20898 0.24103 0.29673 0.31578 Alpha virt. eigenvalues -- 0.37755 0.38179 0.48663 0.50987 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54911 0.58121 0.60413 0.60609 Alpha virt. eigenvalues -- 0.65290 0.67160 0.68469 0.69645 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76900 0.79555 0.84318 0.85745 Alpha virt. eigenvalues -- 0.87447 0.88792 0.90949 0.91330 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96763 0.97902 1.00198 1.11372 Alpha virt. eigenvalues -- 1.18438 1.19742 1.31259 1.32508 1.34805 Alpha virt. eigenvalues -- 1.37434 1.47145 1.49152 1.60020 1.61913 Alpha virt. eigenvalues -- 1.68269 1.71853 1.75975 1.84572 1.91051 Alpha virt. eigenvalues -- 1.92671 1.95291 2.00600 2.00714 2.02953 Alpha virt. eigenvalues -- 2.10830 2.14560 2.21382 2.25222 2.26408 Alpha virt. eigenvalues -- 2.37026 2.38053 2.43401 2.47896 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64069 2.79175 2.80635 2.87300 Alpha virt. eigenvalues -- 2.94870 4.11923 4.14381 4.19011 4.33369 Alpha virt. eigenvalues -- 4.40024 4.51781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758362 0.368936 0.696098 -0.024939 -0.035496 0.389204 2 H 0.368936 0.610591 -0.049098 -0.008988 0.006652 -0.057376 3 C 0.696098 -0.049098 4.993754 0.366702 0.370518 -0.032578 4 H -0.024939 -0.008988 0.366702 0.570542 -0.045744 0.005338 5 H -0.035496 0.006652 0.370518 -0.045744 0.575949 -0.013610 6 C 0.389204 -0.057376 -0.032578 0.005338 -0.013610 5.051612 7 H -0.037342 0.005549 -0.007217 0.000047 0.007239 0.369329 8 H -0.031321 -0.002384 0.001491 -0.000224 0.000174 0.364688 9 C -0.043174 -0.001884 -0.002436 -0.000113 0.000234 0.355134 10 H 0.000362 -0.000183 0.002031 -0.000066 0.000101 -0.043136 11 H -0.002164 0.003951 0.000078 0.000005 0.000025 -0.038310 12 C 0.004246 0.000007 -0.000024 0.000002 -0.000013 -0.043174 13 H 0.000007 0.000006 0.000001 0.000000 0.000000 -0.001884 14 C -0.000024 0.000001 -0.000002 0.000000 0.000000 -0.002436 15 H -0.000013 0.000000 0.000000 0.000000 0.000000 0.000234 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.037342 -0.031321 -0.043174 0.000362 -0.002164 0.004246 2 H 0.005549 -0.002384 -0.001884 -0.000183 0.003951 0.000007 3 C -0.007217 0.001491 -0.002436 0.002031 0.000078 -0.000024 4 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 5 H 0.007239 0.000174 0.000234 0.000101 0.000025 -0.000013 6 C 0.369329 0.364688 0.355134 -0.043136 -0.038310 -0.043174 7 H 0.594866 -0.035788 -0.038310 -0.004717 0.005540 -0.002164 8 H -0.035788 0.592137 -0.043136 0.006385 -0.004717 0.000362 9 C -0.038310 -0.043136 5.051612 0.364688 0.369329 0.389204 10 H -0.004717 0.006385 0.364688 0.592137 -0.035788 -0.031321 11 H 0.005540 -0.004717 0.369329 -0.035788 0.594866 -0.037342 12 C -0.002164 0.000362 0.389204 -0.031321 -0.037342 4.758362 13 H 0.003951 -0.000183 -0.057376 -0.002384 0.005549 0.368936 14 C 0.000078 0.002031 -0.032578 0.001491 -0.007217 0.696098 15 H 0.000025 0.000101 -0.013610 0.000174 0.007239 -0.035496 16 H 0.000005 -0.000066 0.005338 -0.000224 0.000047 -0.024939 13 14 15 16 1 C 0.000007 -0.000024 -0.000013 0.000002 2 H 0.000006 0.000001 0.000000 0.000000 3 C 0.000001 -0.000002 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.001884 -0.002436 0.000234 -0.000113 7 H 0.003951 0.000078 0.000025 0.000005 8 H -0.000183 0.002031 0.000101 -0.000066 9 C -0.057376 -0.032578 -0.013610 0.005338 10 H -0.002384 0.001491 0.000174 -0.000224 11 H 0.005549 -0.007217 0.007239 0.000047 12 C 0.368936 0.696098 -0.035496 -0.024939 13 H 0.610591 -0.049098 0.006652 -0.008988 14 C -0.049098 4.993754 0.370518 0.366702 15 H 0.006652 0.370518 0.575949 -0.045744 16 H -0.008988 0.366702 -0.045744 0.570542 Mulliken charges: 1 1 C -0.042742 2 H 0.124220 3 C -0.339317 4 H 0.137437 5 H 0.133970 6 C -0.302924 7 H 0.138907 8 H 0.150449 9 C -0.302924 10 H 0.150449 11 H 0.138907 12 C -0.042742 13 H 0.124220 14 C -0.339317 15 H 0.133970 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081478 3 C -0.067911 6 C -0.013567 9 C -0.013567 12 C 0.081478 14 C -0.067911 Electronic spatial extent (au): = 908.1653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4358 YY= -35.6268 ZZ= -40.3323 XY= 0.1201 XZ= -1.2114 YZ= 0.2612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3042 YY= 2.5048 ZZ= -2.2007 XY= 0.1201 XZ= -1.2114 YZ= 0.2612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9775 YYYY= -98.7754 ZZZZ= -86.3432 XXXY= 6.3071 XXXZ= -27.8745 YYYX= -0.9401 YYYZ= 0.2259 ZZZX= 0.0940 ZZZY= 1.1410 XXYY= -182.6335 XXZZ= -209.6470 YYZZ= -33.1629 XXYZ= -1.1628 YYXZ= -0.2636 ZZXY= 0.1602 N-N= 2.130968581637D+02 E-N=-9.683942503274D+02 KE= 2.325013256912D+02 Symmetry AG KE= 1.178150121504D+02 Symmetry AU KE= 1.146863135408D+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 -0.019010651 -0.001580775 0.007201230 2 1 0.000408920 0.010240420 -0.000317231 3 6 0.010313155 -0.004734539 -0.003018611 4 1 0.008666768 0.004414095 -0.002518737 5 1 0.000151916 -0.010013352 0.000056660 6 6 0.003668134 0.008490761 -0.012442241 7 1 0.000987809 -0.008122902 0.001393558 8 1 -0.002811529 0.002109283 0.007734544 9 6 -0.003668134 -0.008490761 0.012442241 10 1 0.002811529 -0.002109283 -0.007734544 11 1 -0.000987809 0.008122902 -0.001393558 12 6 0.019010651 0.001580775 -0.007201230 13 1 -0.000408920 -0.010240420 0.000317231 14 6 -0.010313155 0.004734539 0.003018611 15 1 -0.000151916 0.010013352 -0.000056660 16 1 -0.008666768 -0.004414095 0.002518737 ------------------------------------------------------------------- Cartesian Forces: Max 0.019010651 RMS 0.007192163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022386439 RMS 0.005330865 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27428 0.31456 0.31456 Eigenvalues --- 0.35328 0.35328 0.35427 0.35427 0.36368 Eigenvalues --- 0.36368 0.36649 0.36649 0.36807 0.36807 Eigenvalues --- 0.62901 0.62901 RFO step: Lambda=-4.26456549D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383557 RMS(Int)= 0.00008947 Iteration 2 RMS(Cart)= 0.00009305 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001730 ClnCor: largest displacement from symmetrization is 4.52D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R2 2.48716 0.02239 0.00000 0.03535 0.03535 2.52251 R3 2.85151 -0.00056 0.00000 -0.00175 -0.00175 2.84975 R4 2.02839 0.01004 0.00000 0.02698 0.02698 2.05536 R5 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R6 2.04987 0.00826 0.00000 0.02303 0.02303 2.07291 R7 2.05145 0.00846 0.00000 0.02365 0.02365 2.07510 R8 2.93406 0.00019 0.00000 0.00068 0.00068 2.93474 R9 2.05145 0.00846 0.00000 0.02365 0.02365 2.07510 R10 2.04987 0.00826 0.00000 0.02303 0.02303 2.07291 R11 2.85151 -0.00056 0.00000 -0.00175 -0.00175 2.84975 R12 2.03510 0.01025 0.00000 0.02785 0.02785 2.06295 R13 2.48716 0.02239 0.00000 0.03535 0.03535 2.52251 R14 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R15 2.02839 0.01004 0.00000 0.02698 0.02698 2.05536 A1 2.08868 -0.00108 0.00000 -0.00530 -0.00530 2.08338 A2 2.01601 -0.00051 0.00000 -0.00181 -0.00181 2.01420 A3 2.17836 0.00159 0.00000 0.00706 0.00706 2.18542 A4 2.12694 0.00035 0.00000 0.00211 0.00211 2.12905 A5 2.12619 -0.00023 0.00000 -0.00139 -0.00139 2.12480 A6 2.03005 -0.00012 0.00000 -0.00072 -0.00072 2.02933 A7 1.91922 -0.00119 0.00000 -0.00422 -0.00429 1.91493 A8 1.91940 -0.00057 0.00000 -0.00076 -0.00077 1.91862 A9 1.94344 0.00303 0.00000 0.01627 0.01624 1.95967 A10 1.87989 -0.00007 0.00000 -0.00965 -0.00967 1.87022 A11 1.90956 -0.00024 0.00000 0.00239 0.00237 1.91193 A12 1.89102 -0.00105 0.00000 -0.00487 -0.00489 1.88613 A13 1.89102 -0.00105 0.00000 -0.00487 -0.00489 1.88613 A14 1.90956 -0.00024 0.00000 0.00239 0.00237 1.91193 A15 1.94344 0.00303 0.00000 0.01627 0.01624 1.95967 A16 1.87989 -0.00007 0.00000 -0.00965 -0.00967 1.87022 A17 1.91940 -0.00057 0.00000 -0.00076 -0.00077 1.91862 A18 1.91922 -0.00119 0.00000 -0.00422 -0.00429 1.91493 A19 2.01601 -0.00051 0.00000 -0.00181 -0.00181 2.01420 A20 2.17836 0.00159 0.00000 0.00706 0.00706 2.18542 A21 2.08868 -0.00108 0.00000 -0.00530 -0.00530 2.08338 A22 2.12619 -0.00023 0.00000 -0.00139 -0.00139 2.12480 A23 2.12694 0.00035 0.00000 0.00211 0.00211 2.12905 A24 2.03005 -0.00012 0.00000 -0.00072 -0.00072 2.02933 D1 0.00230 0.00000 0.00000 0.00060 0.00059 0.00290 D2 -3.14112 -0.00007 0.00000 -0.00129 -0.00129 3.14078 D3 3.12553 -0.00007 0.00000 -0.00252 -0.00252 3.12301 D4 -0.01790 -0.00013 0.00000 -0.00440 -0.00440 -0.02229 D5 -3.04093 0.00053 0.00000 -0.00406 -0.00407 -3.04500 D6 -0.97361 -0.00063 0.00000 -0.01893 -0.01894 -0.99255 D7 1.12272 -0.00037 0.00000 -0.01503 -0.01501 1.10770 D8 0.11834 0.00060 0.00000 -0.00102 -0.00103 0.11731 D9 2.18566 -0.00056 0.00000 -0.01590 -0.01590 2.16976 D10 -2.00119 -0.00030 0.00000 -0.01199 -0.01198 -2.01317 D11 1.02858 -0.00049 0.00000 -0.00598 -0.00596 1.02262 D12 -1.01644 0.00033 0.00000 0.00700 0.00703 -1.00941 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09657 -0.00082 0.00000 -0.01298 -0.01299 -1.10956 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01644 -0.00033 0.00000 -0.00700 -0.00703 1.00941 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09657 0.00082 0.00000 0.01298 0.01299 1.10956 D19 -1.02858 0.00049 0.00000 0.00598 0.00596 -1.02262 D20 -1.12272 0.00037 0.00000 0.01503 0.01501 -1.10770 D21 2.00119 0.00030 0.00000 0.01199 0.01198 2.01317 D22 0.97361 0.00063 0.00000 0.01893 0.01894 0.99255 D23 -2.18566 0.00056 0.00000 0.01590 0.01590 -2.16976 D24 3.04093 -0.00053 0.00000 0.00406 0.00407 3.04500 D25 -0.11834 -0.00060 0.00000 0.00102 0.00103 -0.11731 D26 0.01790 0.00013 0.00000 0.00440 0.00440 0.02229 D27 -3.12553 0.00007 0.00000 0.00252 0.00252 -3.12301 D28 3.14112 0.00007 0.00000 0.00129 0.00129 -3.14078 D29 -0.00230 0.00000 0.00000 -0.00060 -0.00059 -0.00290 Item Value Threshold Converged? Maximum Force 0.022386 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.078643 0.001800 NO RMS Displacement 0.023802 0.001200 NO Predicted change in Energy=-2.159484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879473 0.452319 0.167411 2 1 0 1.898341 1.543786 0.158386 3 6 0 2.986830 -0.224186 -0.145533 4 1 0 3.914479 0.279106 -0.408495 5 1 0 3.011593 -1.312842 -0.148151 6 6 0 0.551357 -0.168891 0.520031 7 1 0 0.661070 -1.257528 0.598122 8 1 0 0.216992 0.194153 1.500957 9 6 0 -0.551357 0.168891 -0.520031 10 1 0 -0.216992 -0.194153 -1.500957 11 1 0 -0.661070 1.257528 -0.598122 12 6 0 -1.879473 -0.452319 -0.167411 13 1 0 -1.898341 -1.543786 -0.158386 14 6 0 -2.986830 0.224186 0.145533 15 1 0 -3.011593 1.312842 0.148151 16 1 0 -3.914479 -0.279106 0.408495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091668 0.000000 3 C 1.334853 2.098310 0.000000 4 H 2.122008 2.446545 1.087651 0.000000 5 H 2.120630 3.081173 1.088941 1.848589 0.000000 6 C 1.508023 2.208714 2.525383 3.517591 2.794254 7 H 2.143267 3.093795 2.651410 3.736200 2.466768 8 H 2.146821 2.539870 3.249298 4.162287 3.577764 9 C 2.542016 2.889914 3.579599 4.468588 3.876654 10 H 2.756183 3.201325 3.478872 4.299592 3.674957 11 H 2.772862 2.684182 3.963268 4.682832 4.505301 12 C 3.880741 4.285144 4.871697 5.844911 4.966226 13 H 4.285144 4.903900 5.060277 6.097078 4.915373 14 C 4.871697 5.060277 5.997530 6.923729 6.199177 15 H 4.966226 4.915373 6.199177 7.024880 6.577294 16 H 5.844911 6.097078 6.923729 7.891239 7.024880 6 7 8 9 10 6 C 0.000000 7 H 1.096935 0.000000 8 H 1.098097 1.766266 0.000000 9 C 1.552998 2.180578 2.162265 0.000000 10 H 2.162265 2.511552 3.057877 1.098097 0.000000 11 H 2.180578 3.082948 2.511552 1.096935 1.766266 12 C 2.542016 2.772862 2.756183 1.508023 2.146821 13 H 2.889914 2.684182 3.201325 2.208714 2.539870 14 C 3.579599 3.963268 3.478872 2.525383 3.249298 15 H 3.876654 4.505301 3.674957 2.794254 3.577764 16 H 4.468588 4.682832 4.299592 3.517591 4.162287 11 12 13 14 15 11 H 0.000000 12 C 2.143267 0.000000 13 H 3.093795 1.091668 0.000000 14 C 2.651410 1.334853 2.098310 0.000000 15 H 2.466768 2.120630 3.081173 1.088941 0.000000 16 H 3.736200 2.122008 2.446545 1.087651 1.848589 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879473 0.452319 0.167411 2 1 0 1.898341 1.543786 0.158386 3 6 0 2.986830 -0.224186 -0.145533 4 1 0 3.914479 0.279106 -0.408495 5 1 0 3.011593 -1.312842 -0.148151 6 6 0 0.551357 -0.168891 0.520031 7 1 0 0.661070 -1.257528 0.598122 8 1 0 0.216992 0.194153 1.500957 9 6 0 -0.551357 0.168891 -0.520031 10 1 0 -0.216992 -0.194153 -1.500957 11 1 0 -0.661070 1.257528 -0.598122 12 6 0 -1.879473 -0.452319 -0.167411 13 1 0 -1.898341 -1.543786 -0.158386 14 6 0 -2.986830 0.224186 0.145533 15 1 0 -3.011593 1.312842 0.148151 16 1 0 -3.914479 -0.279106 0.408495 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8664249 1.3407221 1.3226085 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4159673929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000131 0.000330 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611618637 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 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 -0.000940734 -0.001798992 0.000352049 2 1 0.000662767 0.000003028 -0.000388487 3 6 -0.000557107 0.000968016 0.000255126 4 1 -0.000525343 0.000033453 0.000311500 5 1 -0.000346086 0.000284995 0.000036085 6 6 0.001053463 0.001726509 -0.002965561 7 1 -0.000194462 -0.000442218 0.000367598 8 1 0.000041291 -0.000273945 0.000766952 9 6 -0.001053463 -0.001726509 0.002965561 10 1 -0.000041291 0.000273945 -0.000766952 11 1 0.000194462 0.000442218 -0.000367598 12 6 0.000940734 0.001798992 -0.000352049 13 1 -0.000662767 -0.000003028 0.000388487 14 6 0.000557107 -0.000968016 -0.000255126 15 1 0.000346086 -0.000284995 -0.000036085 16 1 0.000525343 -0.000033453 -0.000311500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965561 RMS 0.000927431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978293 RMS 0.000581310 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3805D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00645 0.00648 0.01713 0.01713 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15915 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21835 0.21955 Eigenvalues --- 0.22001 0.22005 0.27341 0.30849 0.31456 Eigenvalues --- 0.34859 0.35328 0.35393 0.35427 0.36368 Eigenvalues --- 0.36371 0.36649 0.36699 0.36807 0.37720 Eigenvalues --- 0.62901 0.67119 RFO step: Lambda=-9.91362045D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01796. Iteration 1 RMS(Cart)= 0.00899125 RMS(Int)= 0.00003480 Iteration 2 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06356 R2 2.52251 -0.00198 -0.00063 -0.00173 -0.00237 2.52014 R3 2.84975 -0.00185 0.00003 -0.00583 -0.00579 2.84396 R4 2.05536 -0.00051 -0.00048 -0.00032 -0.00081 2.05455 R5 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R6 2.07291 0.00045 -0.00041 0.00211 0.00170 2.07461 R7 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R8 2.93474 -0.00153 -0.00001 -0.00545 -0.00546 2.92928 R9 2.07510 0.00058 -0.00042 0.00252 0.00210 2.07720 R10 2.07291 0.00045 -0.00041 0.00211 0.00170 2.07461 R11 2.84975 -0.00185 0.00003 -0.00583 -0.00579 2.84396 R12 2.06295 0.00002 -0.00050 0.00111 0.00061 2.06356 R13 2.52251 -0.00198 -0.00063 -0.00173 -0.00237 2.52014 R14 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R15 2.05536 -0.00051 -0.00048 -0.00032 -0.00081 2.05455 A1 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A2 2.01420 0.00076 0.00003 0.00463 0.00466 2.01886 A3 2.18542 0.00000 -0.00013 0.00030 0.00017 2.18559 A4 2.12905 -0.00018 -0.00004 -0.00105 -0.00109 2.12796 A5 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A6 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 A7 1.91493 0.00003 0.00008 0.00125 0.00133 1.91626 A8 1.91862 -0.00021 0.00001 -0.00109 -0.00108 1.91754 A9 1.95967 0.00036 -0.00029 0.00338 0.00309 1.96276 A10 1.87022 -0.00024 0.00017 -0.00538 -0.00521 1.86502 A11 1.91193 -0.00010 -0.00004 0.00028 0.00023 1.91216 A12 1.88613 0.00012 0.00009 0.00113 0.00122 1.88735 A13 1.88613 0.00012 0.00009 0.00113 0.00122 1.88735 A14 1.91193 -0.00010 -0.00004 0.00028 0.00023 1.91216 A15 1.95967 0.00036 -0.00029 0.00338 0.00309 1.96276 A16 1.87022 -0.00024 0.00017 -0.00538 -0.00521 1.86502 A17 1.91862 -0.00021 0.00001 -0.00109 -0.00108 1.91754 A18 1.91493 0.00003 0.00008 0.00125 0.00133 1.91626 A19 2.01420 0.00076 0.00003 0.00463 0.00466 2.01886 A20 2.18542 0.00000 -0.00013 0.00030 0.00017 2.18559 A21 2.08338 -0.00077 0.00010 -0.00488 -0.00478 2.07860 A22 2.12480 -0.00025 0.00002 -0.00161 -0.00159 2.12321 A23 2.12905 -0.00018 -0.00004 -0.00105 -0.00109 2.12796 A24 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 D1 0.00290 0.00010 -0.00001 0.00255 0.00254 0.00544 D2 3.14078 0.00002 0.00002 -0.00016 -0.00013 3.14064 D3 3.12301 0.00017 0.00005 0.00578 0.00582 3.12883 D4 -0.02229 0.00008 0.00008 0.00307 0.00314 -0.01915 D5 -3.04500 0.00010 0.00007 -0.01131 -0.01123 -3.05624 D6 -0.99255 -0.00030 0.00034 -0.01777 -0.01742 -1.00998 D7 1.10770 -0.00005 0.00027 -0.01485 -0.01458 1.09312 D8 0.11731 0.00005 0.00002 -0.01432 -0.01431 0.10300 D9 2.16976 -0.00035 0.00029 -0.02078 -0.02050 2.14926 D10 -2.01317 -0.00010 0.00022 -0.01787 -0.01766 -2.03083 D11 1.02262 -0.00005 0.00011 -0.00154 -0.00144 1.02119 D12 -1.00941 0.00022 -0.00013 0.00409 0.00396 -1.00545 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10956 -0.00027 0.00023 -0.00563 -0.00540 -1.11496 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00941 -0.00022 0.00013 -0.00409 -0.00396 1.00545 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10956 0.00027 -0.00023 0.00563 0.00540 1.11496 D19 -1.02262 0.00005 -0.00011 0.00154 0.00144 -1.02119 D20 -1.10770 0.00005 -0.00027 0.01485 0.01458 -1.09312 D21 2.01317 0.00010 -0.00022 0.01787 0.01766 2.03083 D22 0.99255 0.00030 -0.00034 0.01777 0.01742 1.00998 D23 -2.16976 0.00035 -0.00029 0.02078 0.02050 -2.14926 D24 3.04500 -0.00010 -0.00007 0.01131 0.01123 3.05624 D25 -0.11731 -0.00005 -0.00002 0.01432 0.01431 -0.10300 D26 0.02229 -0.00008 -0.00008 -0.00307 -0.00314 0.01915 D27 -3.12301 -0.00017 -0.00005 -0.00578 -0.00582 -3.12883 D28 -3.14078 -0.00002 -0.00002 0.00016 0.00013 -3.14064 D29 -0.00290 -0.00010 0.00001 -0.00255 -0.00254 -0.00544 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025990 0.001800 NO RMS Displacement 0.008992 0.001200 NO Predicted change in Energy=-5.115641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878323 0.450270 0.161037 2 1 0 1.899106 1.541940 0.144632 3 6 0 2.988026 -0.224089 -0.142758 4 1 0 3.915151 0.281311 -0.401728 5 1 0 3.014316 -1.312579 -0.138635 6 6 0 0.554036 -0.171383 0.514181 7 1 0 0.662806 -1.261341 0.587669 8 1 0 0.226201 0.183536 1.501506 9 6 0 -0.554036 0.171383 -0.514181 10 1 0 -0.226201 -0.183536 -1.501506 11 1 0 -0.662806 1.261341 -0.587669 12 6 0 -1.878323 -0.450270 -0.161037 13 1 0 -1.899106 -1.541940 -0.144632 14 6 0 -2.988026 0.224089 0.142758 15 1 0 -3.014316 1.312579 0.138635 16 1 0 -3.915151 -0.281311 0.401728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091991 0.000000 3 C 1.333601 2.094564 0.000000 4 H 2.119887 2.439699 1.087223 0.000000 5 H 2.118470 3.077695 1.088815 1.849650 0.000000 6 C 1.504957 2.209356 2.521637 3.512963 2.789529 7 H 2.142220 3.095659 2.648785 3.733152 2.461654 8 H 2.144181 2.546562 3.239975 4.152133 3.563987 9 C 2.539698 2.886238 3.583373 4.471953 3.882823 10 H 2.755863 3.194365 3.489857 4.310034 3.692303 11 H 2.770511 2.679253 3.966488 4.685373 4.510867 12 C 3.876478 4.281507 4.871636 5.844440 4.968097 13 H 4.281507 4.901061 5.061699 6.098846 4.918776 14 C 4.871636 5.061699 5.999632 6.924853 6.202309 15 H 4.968097 4.918776 6.202309 7.026593 6.581240 16 H 5.844440 6.098846 6.924853 7.891496 7.026593 6 7 8 9 10 6 C 0.000000 7 H 1.097834 0.000000 8 H 1.099206 1.764481 0.000000 9 C 1.550110 2.178871 2.161461 0.000000 10 H 2.161461 2.513295 3.059002 1.099206 0.000000 11 H 2.178871 3.082628 2.513295 1.097834 1.764481 12 C 2.539698 2.770511 2.755863 1.504957 2.144181 13 H 2.886238 2.679253 3.194365 2.209356 2.546562 14 C 3.583373 3.966488 3.489857 2.521637 3.239975 15 H 3.882823 4.510867 3.692303 2.789529 3.563987 16 H 4.471953 4.685373 4.310034 3.512963 4.152133 11 12 13 14 15 11 H 0.000000 12 C 2.142220 0.000000 13 H 3.095659 1.091991 0.000000 14 C 2.648785 1.333601 2.094564 0.000000 15 H 2.461654 2.118470 3.077695 1.088815 0.000000 16 H 3.733152 2.119887 2.439699 1.087223 1.849650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.878323 0.450270 0.161037 2 1 0 1.899106 1.541940 0.144632 3 6 0 2.988026 -0.224089 -0.142758 4 1 0 3.915151 0.281311 -0.401728 5 1 0 3.014316 -1.312579 -0.138635 6 6 0 0.554036 -0.171383 0.514181 7 1 0 0.662806 -1.261341 0.587669 8 1 0 0.226201 0.183536 1.501506 9 6 0 -0.554036 0.171383 -0.514181 10 1 0 -0.226201 -0.183536 -1.501506 11 1 0 -0.662806 1.261341 -0.587669 12 6 0 -1.878323 -0.450270 -0.161037 13 1 0 -1.899106 -1.541940 -0.144632 14 6 0 -2.988026 0.224089 0.142758 15 1 0 -3.014316 1.312579 0.138635 16 1 0 -3.915151 -0.281311 0.401728 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0092723 1.3409064 1.3220287 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5664557915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000180 -0.000181 0.000082 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686463 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0103 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 -0.000287830 -0.000298568 0.000178170 2 1 0.000112880 -0.000135490 -0.000185692 3 6 0.000273299 0.000061668 0.000122536 4 1 -0.000231887 -0.000050001 0.000098537 5 1 -0.000069891 0.000191873 -0.000051896 6 6 0.000124354 0.000551596 -0.000953062 7 1 -0.000020323 0.000016068 0.000095895 8 1 0.000047348 -0.000182652 0.000195051 9 6 -0.000124354 -0.000551596 0.000953062 10 1 -0.000047348 0.000182652 -0.000195051 11 1 0.000020323 -0.000016068 -0.000095895 12 6 0.000287830 0.000298568 -0.000178170 13 1 -0.000112880 0.000135490 0.000185692 14 6 -0.000273299 -0.000061668 -0.000122536 15 1 0.000069891 -0.000191873 0.000051896 16 1 0.000231887 0.000050001 -0.000098537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953062 RMS 0.000272700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000403535 RMS 0.000141307 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.78D-05 DEPred=-5.12D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-02 DXNew= 5.6854D-01 1.8175D-01 Trust test= 1.33D+00 RLast= 6.06D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00468 0.00648 0.01702 0.01706 Eigenvalues --- 0.03146 0.03198 0.03198 0.03219 0.04058 Eigenvalues --- 0.04059 0.04995 0.05405 0.09180 0.09292 Eigenvalues --- 0.12813 0.12881 0.15581 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21285 0.21947 Eigenvalues --- 0.22000 0.22034 0.27199 0.31456 0.31849 Eigenvalues --- 0.35053 0.35328 0.35427 0.35484 0.36368 Eigenvalues --- 0.36433 0.36649 0.36714 0.36807 0.37337 Eigenvalues --- 0.62901 0.68176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72174491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51322 -0.51322 Iteration 1 RMS(Cart)= 0.01163752 RMS(Int)= 0.00004798 Iteration 2 RMS(Cart)= 0.00006782 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R2 2.52014 -0.00017 -0.00121 0.00087 -0.00034 2.51980 R3 2.84396 -0.00031 -0.00297 0.00056 -0.00241 2.84155 R4 2.05455 -0.00024 -0.00042 -0.00040 -0.00082 2.05373 R5 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R6 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07508 R7 2.07720 0.00010 0.00108 -0.00004 0.00103 2.07823 R8 2.92928 -0.00040 -0.00280 -0.00026 -0.00306 2.92622 R9 2.07720 0.00010 0.00108 -0.00004 0.00103 2.07823 R10 2.07461 -0.00001 0.00087 -0.00040 0.00048 2.07508 R11 2.84396 -0.00031 -0.00297 0.00056 -0.00241 2.84155 R12 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06344 R13 2.52014 -0.00017 -0.00121 0.00087 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00040 -0.00053 2.05704 R15 2.05455 -0.00024 -0.00042 -0.00040 -0.00082 2.05373 A1 2.07860 -0.00024 -0.00245 -0.00043 -0.00288 2.07572 A2 2.01886 0.00009 0.00239 -0.00066 0.00173 2.02059 A3 2.18559 0.00016 0.00009 0.00110 0.00118 2.18678 A4 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A5 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A6 2.03200 0.00008 0.00137 -0.00018 0.00119 2.03319 A7 1.91626 -0.00011 0.00068 -0.00108 -0.00040 1.91586 A8 1.91754 -0.00010 -0.00056 -0.00010 -0.00066 1.91688 A9 1.96276 0.00033 0.00159 0.00211 0.00369 1.96645 A10 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86099 A11 1.91216 -0.00003 0.00012 0.00042 0.00053 1.91269 A12 1.88735 -0.00004 0.00063 -0.00016 0.00047 1.88781 A13 1.88735 -0.00004 0.00063 -0.00016 0.00047 1.88781 A14 1.91216 -0.00003 0.00012 0.00042 0.00053 1.91269 A15 1.96276 0.00033 0.00159 0.00211 0.00369 1.96645 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86099 A17 1.91754 -0.00010 -0.00056 -0.00010 -0.00066 1.91688 A18 1.91626 -0.00011 0.00068 -0.00108 -0.00040 1.91586 A19 2.01886 0.00009 0.00239 -0.00066 0.00173 2.02059 A20 2.18559 0.00016 0.00009 0.00110 0.00118 2.18678 A21 2.07860 -0.00024 -0.00245 -0.00043 -0.00288 2.07572 A22 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A23 2.12796 -0.00006 -0.00056 -0.00019 -0.00075 2.12721 A24 2.03200 0.00008 0.00137 -0.00018 0.00119 2.03319 D1 0.00544 0.00002 0.00130 -0.00037 0.00094 0.00638 D2 3.14064 0.00005 -0.00007 0.00197 0.00191 -3.14063 D3 3.12883 0.00004 0.00299 0.00005 0.00304 3.13187 D4 -0.01915 0.00007 0.00161 0.00239 0.00400 -0.01515 D5 -3.05624 0.00003 -0.00577 -0.01123 -0.01699 -3.07323 D6 -1.00998 -0.00017 -0.00894 -0.01357 -0.02251 -1.03248 D7 1.09312 -0.00007 -0.00748 -0.01244 -0.01992 1.07320 D8 0.10300 0.00002 -0.00734 -0.01164 -0.01898 0.08402 D9 2.14926 -0.00019 -0.01052 -0.01398 -0.02450 2.12476 D10 -2.03083 -0.00009 -0.00906 -0.01285 -0.02192 -2.05274 D11 1.02119 -0.00006 -0.00074 -0.00111 -0.00185 1.01934 D12 -1.00545 0.00006 0.00203 0.00036 0.00239 -1.00305 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11496 -0.00011 -0.00277 -0.00147 -0.00424 -1.11920 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00545 -0.00006 -0.00203 -0.00036 -0.00239 1.00305 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11496 0.00011 0.00277 0.00147 0.00424 1.11920 D19 -1.02119 0.00006 0.00074 0.00111 0.00185 -1.01934 D20 -1.09312 0.00007 0.00748 0.01244 0.01992 -1.07320 D21 2.03083 0.00009 0.00906 0.01285 0.02192 2.05274 D22 1.00998 0.00017 0.00894 0.01357 0.02251 1.03248 D23 -2.14926 0.00019 0.01052 0.01398 0.02450 -2.12476 D24 3.05624 -0.00003 0.00577 0.01123 0.01699 3.07323 D25 -0.10300 -0.00002 0.00734 0.01164 0.01898 -0.08402 D26 0.01915 -0.00007 -0.00161 -0.00239 -0.00400 0.01515 D27 -3.12883 -0.00004 -0.00299 -0.00005 -0.00304 -3.13187 D28 -3.14064 -0.00005 0.00007 -0.00197 -0.00191 3.14063 D29 -0.00544 -0.00002 -0.00130 0.00037 -0.00094 -0.00638 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.031892 0.001800 NO RMS Displacement 0.011630 0.001200 NO Predicted change in Energy=-1.687925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879932 0.447270 0.154034 2 1 0 1.899128 1.538708 0.127756 3 6 0 2.993954 -0.224674 -0.138294 4 1 0 3.919719 0.283106 -0.395647 5 1 0 3.023987 -1.312733 -0.126495 6 6 0 0.557577 -0.175011 0.507873 7 1 0 0.666182 -1.265708 0.574033 8 1 0 0.236840 0.170144 1.501580 9 6 0 -0.557577 0.175011 -0.507873 10 1 0 -0.236840 -0.170144 -1.501580 11 1 0 -0.666182 1.265708 -0.574033 12 6 0 -1.879932 -0.447270 -0.154034 13 1 0 -1.899128 -1.538708 -0.127756 14 6 0 -2.993954 0.224674 0.138294 15 1 0 -3.023987 1.312733 0.126495 16 1 0 -3.919719 -0.283106 0.395647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091923 0.000000 3 C 1.333421 2.092593 0.000000 4 H 2.118922 2.435832 1.086789 0.000000 5 H 2.117822 3.075820 1.088537 1.849724 0.000000 6 C 1.503682 2.209317 2.521097 3.511441 2.789268 7 H 2.141000 3.095815 2.647581 3.731569 2.460121 8 H 2.142995 2.554126 3.232143 4.144373 3.552146 9 C 2.540412 2.880814 3.593008 4.480006 3.896977 10 H 2.757351 3.183908 3.507072 4.324986 3.718785 11 H 2.771754 2.673546 3.975890 4.693380 4.523936 12 C 3.877071 4.278411 4.878992 5.850450 4.979780 13 H 4.278411 4.895153 5.066463 6.103257 4.928299 14 C 4.878992 5.066463 6.011111 6.934506 6.216860 15 H 4.979780 4.928299 6.216860 7.039021 6.598111 16 H 5.850450 6.103257 6.934506 7.899590 7.039021 6 7 8 9 10 6 C 0.000000 7 H 1.098086 0.000000 8 H 1.099754 1.762485 0.000000 9 C 1.548491 2.178022 2.160793 0.000000 10 H 2.160793 2.514733 3.059272 1.099754 0.000000 11 H 2.178022 3.082421 2.514733 1.098086 1.762485 12 C 2.540412 2.771754 2.757351 1.503682 2.142995 13 H 2.880814 2.673546 3.183908 2.209317 2.554126 14 C 3.593008 3.975890 3.507072 2.521097 3.232143 15 H 3.896977 4.523936 3.718785 2.789268 3.552146 16 H 4.480006 4.693380 4.324986 3.511441 4.144373 11 12 13 14 15 11 H 0.000000 12 C 2.141000 0.000000 13 H 3.095815 1.091923 0.000000 14 C 2.647581 1.333421 2.092593 0.000000 15 H 2.460121 2.117822 3.075820 1.088537 0.000000 16 H 3.731569 2.118922 2.435832 1.086789 1.849724 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.879932 0.447270 0.154034 2 1 0 1.899128 1.538708 0.127756 3 6 0 2.993954 -0.224674 -0.138294 4 1 0 3.919719 0.283106 -0.395647 5 1 0 3.023987 -1.312733 -0.126495 6 6 0 0.557577 -0.175011 0.507873 7 1 0 0.666182 -1.265708 0.574033 8 1 0 0.236840 0.170144 1.501580 9 6 0 -0.557577 0.175011 -0.507873 10 1 0 -0.236840 -0.170144 -1.501580 11 1 0 -0.666182 1.265708 -0.574033 12 6 0 -1.879932 -0.447270 -0.154034 13 1 0 -1.899128 -1.538708 -0.127756 14 6 0 -2.993954 0.224674 0.138294 15 1 0 -3.023987 1.312733 0.126495 16 1 0 -3.919719 -0.283106 0.395647 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1768500 1.3373622 1.3176425 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5456494769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 -0.000104 0.000182 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706240 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0103 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 0.000195331 0.000250690 -0.000145165 2 1 -0.000114492 -0.000030210 -0.000018878 3 6 0.000032483 -0.000151475 0.000068593 4 1 0.000036943 0.000000771 0.000016066 5 1 0.000048716 0.000003025 -0.000032586 6 6 -0.000327738 -0.000225264 0.000254497 7 1 0.000022336 0.000068222 -0.000079418 8 1 0.000068134 0.000000951 -0.000048024 9 6 0.000327738 0.000225264 -0.000254497 10 1 -0.000068134 -0.000000951 0.000048024 11 1 -0.000022336 -0.000068222 0.000079418 12 6 -0.000195331 -0.000250690 0.000145165 13 1 0.000114492 0.000030210 0.000018878 14 6 -0.000032483 0.000151475 -0.000068593 15 1 -0.000048716 -0.000003025 0.000032586 16 1 -0.000036943 -0.000000771 -0.000016066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327738 RMS 0.000130951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231356 RMS 0.000064046 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-05 DEPred=-1.69D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 5.6854D-01 2.2244D-01 Trust test= 1.17D+00 RLast= 7.41D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00322 0.00648 0.01692 0.01703 Eigenvalues --- 0.03127 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04030 0.05393 0.05422 0.09196 0.09334 Eigenvalues --- 0.12841 0.12909 0.15939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16883 0.21786 0.21943 Eigenvalues --- 0.22000 0.22039 0.27232 0.31456 0.33664 Eigenvalues --- 0.35277 0.35328 0.35427 0.35810 0.36368 Eigenvalues --- 0.36526 0.36649 0.36755 0.36807 0.37470 Eigenvalues --- 0.62901 0.69608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.94778444D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36637 -0.49614 0.12977 Iteration 1 RMS(Cart)= 0.00602784 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 9.30D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R2 2.51980 0.00016 0.00018 -0.00005 0.00013 2.51993 R3 2.84155 0.00023 -0.00013 0.00037 0.00023 2.84178 R4 2.05373 0.00003 -0.00020 0.00018 -0.00001 2.05372 R5 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R6 2.07508 -0.00007 -0.00005 0.00000 -0.00004 2.07504 R7 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R8 2.92622 0.00000 -0.00041 -0.00035 -0.00076 2.92546 R9 2.07823 -0.00006 0.00011 -0.00004 0.00007 2.07830 R10 2.07508 -0.00007 -0.00005 0.00000 -0.00004 2.07504 R11 2.84155 0.00023 -0.00013 0.00037 0.00023 2.84178 R12 2.06344 -0.00003 -0.00013 0.00009 -0.00004 2.06340 R13 2.51980 0.00016 0.00018 -0.00005 0.00013 2.51993 R14 2.05704 0.00000 -0.00016 0.00012 -0.00004 2.05699 R15 2.05373 0.00003 -0.00020 0.00018 -0.00001 2.05372 A1 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07594 A2 2.02059 -0.00011 0.00003 -0.00034 -0.00031 2.02028 A3 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A4 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A5 2.12278 0.00007 0.00005 0.00032 0.00036 2.12315 A6 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03313 A7 1.91586 -0.00001 -0.00032 0.00011 -0.00021 1.91565 A8 1.91688 -0.00002 -0.00010 -0.00047 -0.00057 1.91631 A9 1.96645 -0.00004 0.00095 -0.00077 0.00018 1.96663 A10 1.86099 0.00002 -0.00080 0.00070 -0.00010 1.86089 A11 1.91269 0.00002 0.00016 0.00011 0.00028 1.91297 A12 1.88781 0.00003 0.00001 0.00040 0.00042 1.88823 A13 1.88781 0.00003 0.00001 0.00040 0.00042 1.88823 A14 1.91269 0.00002 0.00016 0.00011 0.00028 1.91297 A15 1.96645 -0.00004 0.00095 -0.00077 0.00018 1.96663 A16 1.86099 0.00002 -0.00080 0.00070 -0.00010 1.86089 A17 1.91688 -0.00002 -0.00010 -0.00047 -0.00057 1.91631 A18 1.91586 -0.00001 -0.00032 0.00011 -0.00021 1.91565 A19 2.02059 -0.00011 0.00003 -0.00034 -0.00031 2.02028 A20 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07594 A22 2.12278 0.00007 0.00005 0.00032 0.00036 2.12315 A23 2.12721 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03313 D1 0.00638 0.00001 0.00002 0.00033 0.00034 0.00673 D2 -3.14063 0.00001 0.00072 -0.00079 -0.00008 -3.14071 D3 3.13187 0.00003 0.00036 0.00224 0.00259 3.13446 D4 -0.01515 0.00003 0.00106 0.00111 0.00217 -0.01297 D5 -3.07323 -0.00003 -0.00477 -0.00456 -0.00933 -3.08256 D6 -1.03248 -0.00002 -0.00598 -0.00392 -0.00991 -1.04239 D7 1.07320 -0.00002 -0.00541 -0.00425 -0.00966 1.06354 D8 0.08402 -0.00005 -0.00510 -0.00642 -0.01152 0.07250 D9 2.12476 -0.00004 -0.00632 -0.00578 -0.01210 2.11266 D10 -2.05274 -0.00005 -0.00574 -0.00612 -0.01185 -2.06459 D11 1.01934 0.00003 -0.00049 0.00081 0.00032 1.01966 D12 -1.00305 -0.00002 0.00036 -0.00031 0.00006 -1.00300 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11920 0.00005 -0.00085 0.00112 0.00026 -1.11894 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00305 0.00002 -0.00036 0.00031 -0.00006 1.00300 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11920 -0.00005 0.00085 -0.00112 -0.00026 1.11894 D19 -1.01934 -0.00003 0.00049 -0.00081 -0.00032 -1.01966 D20 -1.07320 0.00002 0.00541 0.00425 0.00966 -1.06354 D21 2.05274 0.00005 0.00574 0.00612 0.01185 2.06459 D22 1.03248 0.00002 0.00598 0.00392 0.00991 1.04239 D23 -2.12476 0.00004 0.00632 0.00578 0.01210 -2.11266 D24 3.07323 0.00003 0.00477 0.00456 0.00933 3.08256 D25 -0.08402 0.00005 0.00510 0.00642 0.01152 -0.07250 D26 0.01515 -0.00003 -0.00106 -0.00111 -0.00217 0.01297 D27 -3.13187 -0.00003 -0.00036 -0.00224 -0.00259 -3.13446 D28 3.14063 -0.00001 -0.00072 0.00079 0.00008 3.14071 D29 -0.00638 -0.00001 -0.00002 -0.00033 -0.00034 -0.00673 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015925 0.001800 NO RMS Displacement 0.006026 0.001200 NO Predicted change in Energy=-2.395968D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880666 0.445870 0.149976 2 1 0 1.897595 1.537211 0.119329 3 6 0 2.996903 -0.225138 -0.136304 4 1 0 3.922364 0.283682 -0.392659 5 1 0 3.029403 -1.313044 -0.119974 6 6 0 0.558994 -0.177387 0.505175 7 1 0 0.667566 -1.268349 0.566483 8 1 0 0.242119 0.163708 1.501562 9 6 0 -0.558994 0.177387 -0.505175 10 1 0 -0.242119 -0.163708 -1.501562 11 1 0 -0.667566 1.268349 -0.566483 12 6 0 -1.880666 -0.445870 -0.149976 13 1 0 -1.897595 -1.537211 -0.119329 14 6 0 -2.996903 0.225138 0.136304 15 1 0 -3.029403 1.313044 0.119974 16 1 0 -3.922364 -0.283682 0.392659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091902 0.000000 3 C 1.333490 2.092773 0.000000 4 H 2.118795 2.435807 1.086782 0.000000 5 H 2.118077 3.076070 1.088513 1.849668 0.000000 6 C 1.503806 2.209202 2.521344 3.511545 2.789883 7 H 2.140943 3.095817 2.647264 3.731282 2.459978 8 H 2.142717 2.556889 3.228412 4.140855 3.546706 9 C 2.540324 2.876449 3.597568 4.484031 3.904658 10 H 2.757785 3.177859 3.515532 4.332752 3.732641 11 H 2.771871 2.668835 3.980438 4.697579 4.531063 12 C 3.877214 4.275557 4.882580 5.853742 4.986147 13 H 4.275557 4.890041 5.067340 6.104285 4.932095 14 C 4.882580 5.067340 6.016874 6.939704 6.224792 15 H 4.986147 4.932095 6.224792 7.046236 6.607801 16 H 5.853742 6.104285 6.939704 7.904328 7.046236 6 7 8 9 10 6 C 0.000000 7 H 1.098064 0.000000 8 H 1.099792 1.762431 0.000000 9 C 1.548086 2.177855 2.160778 0.000000 10 H 2.160778 2.514869 3.059483 1.099792 0.000000 11 H 2.177855 3.082373 2.514869 1.098064 1.762431 12 C 2.540324 2.771871 2.757785 1.503806 2.142717 13 H 2.876449 2.668835 3.177859 2.209202 2.556889 14 C 3.597568 3.980438 3.515532 2.521344 3.228412 15 H 3.904658 4.531063 3.732641 2.789883 3.546706 16 H 4.484031 4.697579 4.332752 3.511545 4.140855 11 12 13 14 15 11 H 0.000000 12 C 2.140943 0.000000 13 H 3.095817 1.091902 0.000000 14 C 2.647264 1.333490 2.092773 0.000000 15 H 2.459978 2.118077 3.076070 1.088513 0.000000 16 H 3.731282 2.118795 2.435807 1.086782 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880666 0.445870 0.149976 2 1 0 1.897595 1.537211 0.119329 3 6 0 2.996903 -0.225138 -0.136304 4 1 0 3.922364 0.283682 -0.392659 5 1 0 3.029403 -1.313044 -0.119974 6 6 0 0.558994 -0.177387 0.505175 7 1 0 0.667566 -1.268349 0.566483 8 1 0 0.242119 0.163708 1.501562 9 6 0 -0.558994 0.177387 -0.505175 10 1 0 -0.242119 -0.163708 -1.501562 11 1 0 -0.667566 1.268349 -0.566483 12 6 0 -1.880666 -0.445870 -0.149976 13 1 0 -1.897595 -1.537211 -0.119329 14 6 0 -2.996903 0.225138 0.136304 15 1 0 -3.029403 1.313044 0.119974 16 1 0 -3.922364 -0.283682 0.392659 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2497888 1.3356468 1.3154478 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5124572417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 -0.000082 0.000105 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611709834 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0103 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 0.000222628 0.000126969 -0.000050401 2 1 -0.000079736 -0.000015026 -0.000008815 3 6 -0.000028822 -0.000044731 0.000060793 4 1 0.000040975 -0.000005658 -0.000025837 5 1 0.000024049 -0.000003187 -0.000021037 6 6 -0.000179017 -0.000180880 0.000215512 7 1 0.000016228 0.000051424 -0.000054916 8 1 0.000033086 0.000016881 -0.000052281 9 6 0.000179017 0.000180880 -0.000215512 10 1 -0.000033086 -0.000016881 0.000052281 11 1 -0.000016228 -0.000051424 0.000054916 12 6 -0.000222628 -0.000126969 0.000050401 13 1 0.000079736 0.000015026 0.000008815 14 6 0.000028822 0.000044731 -0.000060793 15 1 -0.000024049 0.000003187 0.000021037 16 1 -0.000040975 0.000005658 0.000025837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222628 RMS 0.000092662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192130 RMS 0.000045275 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.59D-06 DEPred=-2.40D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6854D-01 1.1316D-01 Trust test= 1.50D+00 RLast= 3.77D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01703 0.01745 Eigenvalues --- 0.03142 0.03198 0.03198 0.03289 0.04026 Eigenvalues --- 0.04028 0.05315 0.05391 0.09198 0.09337 Eigenvalues --- 0.12843 0.12905 0.15966 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16143 0.21750 0.21943 Eigenvalues --- 0.22000 0.22063 0.27549 0.31456 0.32391 Eigenvalues --- 0.35097 0.35328 0.35427 0.35450 0.36368 Eigenvalues --- 0.36417 0.36649 0.36706 0.36807 0.37774 Eigenvalues --- 0.62901 0.68542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.09789496D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48522 -0.43950 -0.14977 0.10405 Iteration 1 RMS(Cart)= 0.00289059 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 ClnCor: largest displacement from symmetrization is 2.33D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R2 2.51993 0.00005 0.00029 -0.00027 0.00003 2.51996 R3 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R4 2.05372 0.00004 0.00004 0.00007 0.00011 2.05383 R5 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R8 2.92546 0.00009 0.00006 0.00009 0.00015 2.92560 R9 2.07830 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R12 2.06340 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00029 -0.00027 0.00003 2.51996 R14 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00004 0.00007 0.00011 2.05383 A1 2.07594 0.00008 0.00047 0.00012 0.00060 2.07654 A2 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A3 2.18689 0.00000 0.00009 -0.00009 0.00000 2.18689 A4 2.12689 0.00002 -0.00007 0.00014 0.00006 2.12695 A5 2.12315 0.00002 0.00032 -0.00012 0.00020 2.12335 A6 2.03313 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 A7 1.91565 -0.00001 -0.00026 0.00005 -0.00020 1.91545 A8 1.91631 -0.00001 -0.00020 -0.00022 -0.00041 1.91590 A9 1.96663 -0.00001 -0.00007 -0.00008 -0.00015 1.96647 A10 1.86089 0.00002 0.00031 0.00023 0.00054 1.86143 A11 1.91297 0.00000 0.00014 -0.00003 0.00010 1.91307 A12 1.88823 0.00000 0.00010 0.00006 0.00016 1.88839 A13 1.88823 0.00000 0.00010 0.00006 0.00016 1.88839 A14 1.91297 0.00000 0.00014 -0.00003 0.00010 1.91307 A15 1.96663 -0.00001 -0.00007 -0.00008 -0.00015 1.96647 A16 1.86089 0.00002 0.00031 0.00023 0.00054 1.86143 A17 1.91631 -0.00001 -0.00020 -0.00022 -0.00041 1.91590 A18 1.91565 -0.00001 -0.00026 0.00005 -0.00020 1.91545 A19 2.02028 -0.00008 -0.00056 -0.00004 -0.00060 2.01968 A20 2.18689 0.00000 0.00009 -0.00009 0.00000 2.18689 A21 2.07594 0.00008 0.00047 0.00012 0.00060 2.07654 A22 2.12315 0.00002 0.00032 -0.00012 0.00020 2.12335 A23 2.12689 0.00002 -0.00007 0.00014 0.00006 2.12695 A24 2.03313 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 D1 0.00673 -0.00001 -0.00005 -0.00006 -0.00011 0.00661 D2 -3.14071 0.00002 0.00006 0.00073 0.00079 -3.13992 D3 3.13446 -0.00002 0.00079 -0.00097 -0.00018 3.13428 D4 -0.01297 0.00001 0.00091 -0.00019 0.00072 -0.01225 D5 -3.08256 -0.00003 -0.00414 -0.00139 -0.00553 -3.08809 D6 -1.04239 -0.00001 -0.00402 -0.00120 -0.00523 -1.04762 D7 1.06354 -0.00002 -0.00408 -0.00133 -0.00541 1.05812 D8 0.07250 -0.00002 -0.00497 -0.00050 -0.00547 0.06703 D9 2.11266 0.00000 -0.00486 -0.00031 -0.00517 2.10749 D10 -2.06459 -0.00001 -0.00492 -0.00044 -0.00536 -2.06995 D11 1.01966 0.00002 0.00022 0.00028 0.00050 1.02016 D12 -1.00300 -0.00002 -0.00027 -0.00001 -0.00029 -1.00328 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11894 0.00003 0.00049 0.00030 0.00079 -1.11815 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00300 0.00002 0.00027 0.00001 0.00029 1.00328 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11894 -0.00003 -0.00049 -0.00030 -0.00079 1.11815 D19 -1.01966 -0.00002 -0.00022 -0.00028 -0.00050 -1.02016 D20 -1.06354 0.00002 0.00408 0.00133 0.00541 -1.05812 D21 2.06459 0.00001 0.00492 0.00044 0.00536 2.06995 D22 1.04239 0.00001 0.00402 0.00120 0.00523 1.04762 D23 -2.11266 0.00000 0.00486 0.00031 0.00517 -2.10749 D24 3.08256 0.00003 0.00414 0.00139 0.00553 3.08809 D25 -0.07250 0.00002 0.00497 0.00050 0.00547 -0.06703 D26 0.01297 -0.00001 -0.00091 0.00019 -0.00072 0.01225 D27 -3.13446 0.00002 -0.00079 0.00097 0.00018 -3.13428 D28 3.14071 -0.00002 -0.00006 -0.00073 -0.00079 3.13992 D29 -0.00673 0.00001 0.00005 0.00006 0.00011 -0.00661 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007613 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-6.999496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881251 0.445218 0.148531 2 1 0 1.896419 1.536476 0.115301 3 6 0 2.998467 -0.225335 -0.135050 4 1 0 3.923672 0.283783 -0.391991 5 1 0 3.032129 -1.313166 -0.116694 6 6 0 0.559559 -0.178703 0.504144 7 1 0 0.668150 -1.269719 0.562713 8 1 0 0.244354 0.160616 1.501580 9 6 0 -0.559559 0.178703 -0.504144 10 1 0 -0.244354 -0.160616 -1.501580 11 1 0 -0.668150 1.269719 -0.562713 12 6 0 -1.881251 -0.445218 -0.148531 13 1 0 -1.896419 -1.536476 -0.115301 14 6 0 -2.998467 0.225335 0.135050 15 1 0 -3.032129 1.313166 0.116694 16 1 0 -3.923672 -0.283783 0.391991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.333503 2.093122 0.000000 4 H 2.118893 2.436460 1.086841 0.000000 5 H 2.118202 3.076381 1.088507 1.849563 0.000000 6 C 1.504196 2.209125 2.521708 3.512008 2.790349 7 H 2.141067 3.095731 2.647260 3.731387 2.460056 8 H 2.142702 2.558141 3.226864 4.139826 3.544367 9 C 2.540584 2.873863 3.599865 4.485865 3.908454 10 H 2.758278 3.174481 3.519585 4.336025 3.739200 11 H 2.772204 2.666060 3.982733 4.699579 4.534566 12 C 3.877826 4.274050 4.884687 5.855582 4.989553 13 H 4.274050 4.886904 5.067483 6.104372 4.933604 14 C 4.884687 5.067483 6.019906 6.942419 6.228839 15 H 4.989553 4.933604 6.228839 7.049932 6.612663 16 H 5.855582 6.104372 6.942419 7.906804 7.049932 6 7 8 9 10 6 C 0.000000 7 H 1.097970 0.000000 8 H 1.099714 1.762650 0.000000 9 C 1.548163 2.177930 2.160910 0.000000 10 H 2.160910 2.514772 3.059575 1.099714 0.000000 11 H 2.177930 3.082374 2.514772 1.097970 1.762650 12 C 2.540584 2.772204 2.758278 1.504196 2.142702 13 H 2.873863 2.666060 3.174481 2.209125 2.558141 14 C 3.599865 3.982733 3.519585 2.521708 3.226864 15 H 3.908454 4.534566 3.739200 2.790349 3.544367 16 H 4.485865 4.699579 4.336025 3.512008 4.139826 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 3.095731 1.091869 0.000000 14 C 2.647260 1.333503 2.093122 0.000000 15 H 2.460056 2.118202 3.076381 1.088507 0.000000 16 H 3.731387 2.118893 2.436460 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881251 0.445218 0.148531 2 1 0 1.896419 1.536476 0.115301 3 6 0 2.998467 -0.225335 -0.135050 4 1 0 3.923672 0.283783 -0.391991 5 1 0 3.032129 -1.313166 -0.116694 6 6 0 0.559559 -0.178703 0.504144 7 1 0 0.668150 -1.269719 0.562713 8 1 0 0.244354 0.160616 1.501580 9 6 0 -0.559559 0.178703 -0.504144 10 1 0 -0.244354 -0.160616 -1.501580 11 1 0 -0.668150 1.269719 -0.562713 12 6 0 -1.881251 -0.445218 -0.148531 13 1 0 -1.896419 -1.536476 -0.115301 14 6 0 -2.998467 0.225335 0.135050 15 1 0 -3.032129 1.313166 0.116694 16 1 0 -3.923672 -0.283783 0.391991 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2791769 1.3346627 1.3142544 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4826458082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\react_anti2_repot_631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 0.000052 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611710621 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0103 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 0.000018057 -0.000005842 -0.000029243 2 1 -0.000007872 0.000003044 0.000010252 3 6 -0.000013732 0.000014466 -0.000008845 4 1 0.000008080 -0.000005987 0.000004646 5 1 0.000002731 -0.000004207 0.000004832 6 6 -0.000012754 -0.000012330 0.000032240 7 1 0.000002174 0.000004823 -0.000005804 8 1 -0.000006586 -0.000000176 -0.000002343 9 6 0.000012754 0.000012330 -0.000032240 10 1 0.000006586 0.000000176 0.000002343 11 1 -0.000002174 -0.000004823 0.000005804 12 6 -0.000018057 0.000005842 0.000029243 13 1 0.000007872 -0.000003044 -0.000010252 14 6 0.000013732 -0.000014466 0.000008845 15 1 -0.000002731 0.000004207 -0.000004832 16 1 -0.000008080 0.000005987 -0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032240 RMS 0.000012082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014835 RMS 0.000006051 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.87D-07 DEPred=-7.00D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.88D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01704 0.01761 Eigenvalues --- 0.03141 0.03198 0.03198 0.03333 0.04028 Eigenvalues --- 0.04032 0.04845 0.05392 0.09221 0.09336 Eigenvalues --- 0.12841 0.12929 0.14609 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21595 0.21944 Eigenvalues --- 0.22000 0.22050 0.27299 0.30110 0.31456 Eigenvalues --- 0.35053 0.35328 0.35417 0.35427 0.36368 Eigenvalues --- 0.36425 0.36649 0.36710 0.36807 0.37849 Eigenvalues --- 0.62901 0.68114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.74015223D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89470 0.20801 -0.13436 0.02800 0.00365 Iteration 1 RMS(Cart)= 0.00007859 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.72D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R2 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R3 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R4 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R5 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R6 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R8 2.92560 0.00000 0.00002 0.00000 0.00003 2.92563 R9 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R10 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R11 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51995 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A2 2.01968 -0.00001 -0.00004 -0.00003 -0.00007 2.01960 A3 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A4 2.12695 0.00001 -0.00001 0.00009 0.00007 2.12703 A5 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A6 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A7 1.91545 0.00000 0.00001 -0.00004 -0.00003 1.91542 A8 1.91590 0.00001 0.00001 0.00007 0.00008 1.91598 A9 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A12 1.88839 0.00000 0.00001 -0.00002 -0.00001 1.88838 A13 1.88839 0.00000 0.00001 -0.00002 -0.00001 1.88838 A14 1.91307 0.00000 0.00000 -0.00001 -0.00001 1.91306 A15 1.96647 -0.00001 -0.00009 0.00000 -0.00009 1.96638 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91590 0.00001 0.00001 0.00007 0.00008 1.91598 A18 1.91545 0.00000 0.00001 -0.00004 -0.00003 1.91542 A19 2.01968 -0.00001 -0.00004 -0.00003 -0.00007 2.01960 A20 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A23 2.12695 0.00001 -0.00001 0.00009 0.00007 2.12703 A24 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D2 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D3 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D4 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D5 -3.08809 0.00000 0.00020 -0.00003 0.00017 -3.08792 D6 -1.04762 0.00001 0.00031 -0.00002 0.00029 -1.04733 D7 1.05812 0.00000 0.00026 0.00001 0.00027 1.05839 D8 0.06703 -0.00001 0.00005 -0.00008 -0.00004 0.06699 D9 2.10749 0.00000 0.00015 -0.00006 0.00009 2.10758 D10 -2.06995 0.00000 0.00010 -0.00004 0.00006 -2.06988 D11 1.02016 0.00000 0.00004 -0.00007 -0.00003 1.02013 D12 -1.00328 -0.00001 -0.00005 -0.00005 -0.00011 -1.00339 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00328 0.00001 0.00005 0.00005 0.00011 1.00339 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D19 -1.02016 0.00000 -0.00004 0.00007 0.00003 -1.02013 D20 -1.05812 0.00000 -0.00026 -0.00001 -0.00027 -1.05839 D21 2.06995 0.00000 -0.00010 0.00004 -0.00006 2.06988 D22 1.04762 -0.00001 -0.00031 0.00002 -0.00029 1.04733 D23 -2.10749 0.00000 -0.00015 0.00006 -0.00009 -2.10758 D24 3.08809 0.00000 -0.00020 0.00003 -0.00017 3.08792 D25 -0.06703 0.00001 -0.00005 0.00008 0.00004 -0.06699 D26 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D27 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D28 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D29 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.455731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3335 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5042 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5482 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7189 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.2997 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8654 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.6589 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4751 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.7471 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.7728 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.6707 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6523 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6109 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1969 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1969 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6109 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6707 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6523 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7728 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7471 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7189 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2997 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.977 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6589 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.3788 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.9041 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.581 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.7019 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -176.9344 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -60.0242 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 60.6261 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 3.8403 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 120.7504 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -118.5993 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 58.4509 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -57.4839 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0652 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4839 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0652 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4509 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6261 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5993 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 60.0242 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.7504 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.9344 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.8403 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7019 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.581 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9041 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3788 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881251 0.445218 0.148531 2 1 0 1.896419 1.536476 0.115301 3 6 0 2.998467 -0.225335 -0.135050 4 1 0 3.923672 0.283783 -0.391991 5 1 0 3.032129 -1.313166 -0.116694 6 6 0 0.559559 -0.178703 0.504144 7 1 0 0.668150 -1.269719 0.562713 8 1 0 0.244354 0.160616 1.501580 9 6 0 -0.559559 0.178703 -0.504144 10 1 0 -0.244354 -0.160616 -1.501580 11 1 0 -0.668150 1.269719 -0.562713 12 6 0 -1.881251 -0.445218 -0.148531 13 1 0 -1.896419 -1.536476 -0.115301 14 6 0 -2.998467 0.225335 0.135050 15 1 0 -3.032129 1.313166 0.116694 16 1 0 -3.923672 -0.283783 0.391991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091869 0.000000 3 C 1.333503 2.093122 0.000000 4 H 2.118893 2.436460 1.086841 0.000000 5 H 2.118202 3.076381 1.088507 1.849563 0.000000 6 C 1.504196 2.209125 2.521708 3.512008 2.790349 7 H 2.141067 3.095731 2.647260 3.731387 2.460056 8 H 2.142702 2.558141 3.226864 4.139826 3.544367 9 C 2.540584 2.873863 3.599865 4.485865 3.908454 10 H 2.758278 3.174481 3.519585 4.336025 3.739200 11 H 2.772204 2.666060 3.982733 4.699579 4.534566 12 C 3.877826 4.274050 4.884687 5.855582 4.989553 13 H 4.274050 4.886904 5.067483 6.104372 4.933604 14 C 4.884687 5.067483 6.019906 6.942419 6.228839 15 H 4.989553 4.933604 6.228839 7.049932 6.612663 16 H 5.855582 6.104372 6.942419 7.906804 7.049932 6 7 8 9 10 6 C 0.000000 7 H 1.097970 0.000000 8 H 1.099714 1.762650 0.000000 9 C 1.548163 2.177930 2.160910 0.000000 10 H 2.160910 2.514772 3.059575 1.099714 0.000000 11 H 2.177930 3.082374 2.514772 1.097970 1.762650 12 C 2.540584 2.772204 2.758278 1.504196 2.142702 13 H 2.873863 2.666060 3.174481 2.209125 2.558141 14 C 3.599865 3.982733 3.519585 2.521708 3.226864 15 H 3.908454 4.534566 3.739200 2.790349 3.544367 16 H 4.485865 4.699579 4.336025 3.512008 4.139826 11 12 13 14 15 11 H 0.000000 12 C 2.141067 0.000000 13 H 3.095731 1.091869 0.000000 14 C 2.647260 1.333503 2.093122 0.000000 15 H 2.460056 2.118202 3.076381 1.088507 0.000000 16 H 3.731387 2.118893 2.436460 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881251 0.445218 0.148531 2 1 0 1.896419 1.536476 0.115301 3 6 0 2.998467 -0.225335 -0.135050 4 1 0 3.923672 0.283783 -0.391991 5 1 0 3.032129 -1.313166 -0.116694 6 6 0 0.559559 -0.178703 0.504144 7 1 0 0.668150 -1.269719 0.562713 8 1 0 0.244354 0.160616 1.501580 9 6 0 -0.559559 0.178703 -0.504144 10 1 0 -0.244354 -0.160616 -1.501580 11 1 0 -0.668150 1.269719 -0.562713 12 6 0 -1.881251 -0.445218 -0.148531 13 1 0 -1.896419 -1.536476 -0.115301 14 6 0 -2.998467 0.225335 0.135050 15 1 0 -3.032129 1.313166 0.116694 16 1 0 -3.923672 -0.283783 0.391991 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2791769 1.3346627 1.3142544 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71129 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35735 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18608 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770338 0.367101 0.685002 -0.024692 -0.035267 0.388351 2 H 0.367101 0.610171 -0.047491 -0.008205 0.006120 -0.056905 3 C 0.685002 -0.047491 5.007053 0.365374 0.368719 -0.032351 4 H -0.024692 -0.008205 0.365374 0.568448 -0.043779 0.004904 5 H -0.035267 0.006120 0.368719 -0.043779 0.574893 -0.012404 6 C 0.388351 -0.056905 -0.032351 0.004904 -0.012404 5.054554 7 H -0.037931 0.005400 -0.006769 0.000054 0.007085 0.367800 8 H -0.032401 -0.001955 0.000816 -0.000207 0.000154 0.363115 9 C -0.041024 -0.002109 -0.001591 -0.000103 0.000191 0.351914 10 H 0.000499 -0.000168 0.001649 -0.000051 0.000066 -0.043985 11 H -0.002063 0.004043 0.000082 0.000005 0.000020 -0.038444 12 C 0.003959 0.000030 -0.000045 0.000002 -0.000008 -0.041024 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002109 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001591 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.037931 -0.032401 -0.041024 0.000499 -0.002063 0.003959 2 H 0.005400 -0.001955 -0.002109 -0.000168 0.004043 0.000030 3 C -0.006769 0.000816 -0.001591 0.001649 0.000082 -0.000045 4 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 5 H 0.007085 0.000154 0.000191 0.000066 0.000020 -0.000008 6 C 0.367800 0.363115 0.351914 -0.043985 -0.038444 -0.041024 7 H 0.597679 -0.035500 -0.038444 -0.004588 0.005349 -0.002063 8 H -0.035500 0.596245 -0.043985 0.006297 -0.004588 0.000499 9 C -0.038444 -0.043985 5.054554 0.363115 0.367800 0.388351 10 H -0.004588 0.006297 0.363115 0.596245 -0.035500 -0.032401 11 H 0.005349 -0.004588 0.367800 -0.035500 0.597679 -0.037931 12 C -0.002063 0.000499 0.388351 -0.032401 -0.037931 4.770338 13 H 0.004043 -0.000168 -0.056905 -0.001955 0.005400 0.367101 14 C 0.000082 0.001649 -0.032351 0.000816 -0.006769 0.685002 15 H 0.000020 0.000066 -0.012404 0.000154 0.007085 -0.035267 16 H 0.000005 -0.000051 0.004904 -0.000207 0.000054 -0.024692 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002109 -0.001591 0.000191 -0.000103 7 H 0.004043 0.000082 0.000020 0.000005 8 H -0.000168 0.001649 0.000066 -0.000051 9 C -0.056905 -0.032351 -0.012404 0.004904 10 H -0.001955 0.000816 0.000154 -0.000207 11 H 0.005400 -0.006769 0.007085 0.000054 12 C 0.367101 0.685002 -0.035267 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007053 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.041852 2 H 0.123961 3 C -0.340448 4 H 0.138250 5 H 0.134210 6 C -0.301914 7 H 0.137778 8 H 0.150014 9 C -0.301914 10 H 0.150014 11 H 0.137778 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082109 3 C -0.067987 6 C -0.014122 9 C -0.014122 12 C 0.082109 14 C -0.067987 Electronic spatial extent (au): = 926.3302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3816 YY= -35.7641 ZZ= -40.5724 XY= 0.0848 XZ= -1.1490 YZ= 0.0999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4753 ZZ= -2.3330 XY= 0.0848 XZ= -1.1490 YZ= 0.0999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4896 YYYY= -100.1645 ZZZZ= -84.1737 XXXY= 8.2110 XXXZ= -27.8796 YYYX= 0.5561 YYYZ= 0.9709 ZZZX= 0.2664 ZZZY= 2.0675 XXYY= -187.2962 XXZZ= -215.8086 YYZZ= -33.3340 XXYZ= -1.7487 YYXZ= -0.3319 ZZXY= 0.9046 N-N= 2.114826458082D+02 E-N=-9.649318281330D+02 KE= 2.322230474412D+02 Symmetry AG KE= 1.176805986877D+02 Symmetry AU KE= 1.145424487534D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|VR813|09-Nov -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||react_anti2 reopt 631G-d||0,1|C,1.8812506593,0.4452179303,0.1485311 945|H,1.8964191383,1.5364759885,0.1153005022|C,2.998466548,-0.22533482 94,-0.1350495584|H,3.9236716258,0.2837831585,-0.391990744|H,3.03212860 91,-1.3131663145,-0.1166944896|C,0.5595594024,-0.1787032005,0.50414371 47|H,0.6681500756,-1.2697190586,0.5627128229|H,0.2443535717,0.16061583 18,1.5015802372|C,-0.5595594024,0.1787032005,-0.5041437147|H,-0.244353 5717,-0.1606158318,-1.5015802372|H,-0.6681500756,1.2697190586,-0.56271 28229|C,-1.8812506593,-0.4452179303,-0.1485311945|H,-1.8964191383,-1.5 364759885,-0.1153005022|C,-2.998466548,0.2253348294,0.1350495584|H,-3. 0321286091,1.3131663145,0.1166944896|H,-3.9236716258,-0.2837831585,0.3 91990744||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.4 52e-009|RMSF=1.208e-005|Dipole=0.,0.,0.|Quadrupole=-0.1057493,1.840297 6,-1.7345483,0.0630699,-0.85428,0.0742372|PG=CI [X(C6H10)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 15:59:10 2015.