Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6440. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti 2_reoptimisation.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; ------------------ anti2_optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14985 0.03922 0.76077 H -0.87159 -0.72594 1.02599 H 0.76796 -0.17094 1.30105 C -0.67569 1.3996 1.14764 H 0.01113 2.21796 1.01224 C -1.88735 1.63453 1.60468 H -2.60016 0.84412 1.75304 H -2.21721 2.62539 1.85278 C 0.14985 -0.03922 -0.76077 H 0.87159 0.72594 -1.02599 H -0.76796 0.17094 -1.30105 C 0.67569 -1.3996 -1.14764 H -0.01113 -2.21796 -1.01224 C 1.88735 -1.63453 -1.60468 H 2.60016 -0.84412 -1.75304 H 2.21721 -2.62539 -1.85278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5089 estimate D2E/DX2 ! ! R4 R(1,9) 1.5528 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.3161 estimate D2E/DX2 ! ! R7 R(6,7) 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0734 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 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) 107.715 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9612 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4122 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9726 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.3445 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3488 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.5065 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.8058 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.6797 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8227 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8675 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3095 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4122 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.3445 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9612 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9726 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5065 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8058 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8227 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8675 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 174.2691 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -6.7722 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 55.8156 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -125.2257 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -64.2899 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 114.6688 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 62.8228 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -58.2398 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -62.8228 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 58.9374 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 58.2398 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -58.9374 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 1.0921 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.1081 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.9897 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.1899 estimate D2E/DX2 ! ! D20 D(1,9,12,13) 64.2899 estimate D2E/DX2 ! ! D21 D(1,9,12,14) -114.6688 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2691 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7722 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8156 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2257 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0921 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1081 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9897 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1899 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 -0.149846 0.039221 0.760767 2 1 0 -0.871585 -0.725942 1.025990 3 1 0 0.767961 -0.170936 1.301048 4 6 0 -0.675690 1.399601 1.147640 5 1 0 0.011125 2.217962 1.012235 6 6 0 -1.887352 1.634535 1.604675 7 1 0 -2.600158 0.844116 1.753036 8 1 0 -2.217206 2.625386 1.852780 9 6 0 0.149846 -0.039221 -0.760767 10 1 0 0.871585 0.725942 -1.025990 11 1 0 -0.767961 0.170936 -1.301048 12 6 0 0.675690 -1.399601 -1.147640 13 1 0 -0.011125 -2.217962 -1.012235 14 6 0 1.887352 -1.634535 -1.604675 15 1 0 2.600158 -0.844116 -1.753036 16 1 0 2.217206 -2.625386 -1.852780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084769 0.000000 3 H 1.085559 1.752655 0.000000 4 C 1.508912 2.138014 2.138749 0.000000 5 H 2.199104 3.073424 2.522508 1.076924 0.000000 6 C 2.505221 2.634105 3.225307 1.316131 2.072581 7 H 2.763418 2.445740 3.546668 2.092521 3.042210 8 H 3.486361 3.704818 4.127354 2.091900 2.416189 9 C 1.552751 2.169656 2.156501 2.528584 2.873614 10 H 2.169656 3.058959 2.496043 2.751825 2.668497 11 H 2.156501 2.496043 3.040860 2.741204 3.185681 12 C 2.528584 2.751825 2.741204 3.863944 4.265380 13 H 2.873614 2.668497 3.185681 4.265380 4.876105 14 C 3.542168 3.918887 3.440695 4.832225 5.020974 15 H 3.829101 4.448590 3.624575 4.917252 4.870948 16 H 4.419694 4.629885 4.251031 5.794125 6.044264 6 7 8 9 10 6 C 0.000000 7 H 1.074646 0.000000 8 H 1.073381 1.824698 0.000000 9 C 3.542168 3.829101 4.419694 0.000000 10 H 3.918887 4.448590 4.629885 1.084769 0.000000 11 H 3.440695 3.624575 4.251031 1.085559 1.752655 12 C 4.832225 4.917252 5.794125 1.508912 2.138014 13 H 5.020974 4.870948 6.044264 2.199104 3.073424 14 C 5.935919 6.128269 6.851884 2.505221 2.634105 15 H 6.128269 6.495072 6.945959 2.763418 2.445740 16 H 6.851884 6.945959 7.808059 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225307 1.316131 2.072581 0.000000 15 H 3.546668 2.092521 3.042210 1.074646 0.000000 16 H 4.127354 2.091900 2.416189 1.073381 1.824698 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 -0.149846 0.039221 0.760767 2 1 0 -0.871585 -0.725942 1.025990 3 1 0 0.767961 -0.170936 1.301048 4 6 0 -0.675690 1.399601 1.147640 5 1 0 0.011125 2.217962 1.012235 6 6 0 -1.887352 1.634535 1.604675 7 1 0 -2.600158 0.844116 1.753036 8 1 0 -2.217206 2.625386 1.852780 9 6 0 0.149846 -0.039221 -0.760767 10 1 0 0.871585 0.725942 -1.025990 11 1 0 -0.767961 0.170936 -1.301048 12 6 0 0.675690 -1.399601 -1.147640 13 1 0 -0.011125 -2.217962 -1.012235 14 6 0 1.887352 -1.634535 -1.604675 15 1 0 2.600158 -0.844116 -1.753036 16 1 0 2.217206 -2.625386 -1.852780 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053266 1.3639166 1.3466840 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 213.0976921581 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) = -234.609553178 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -10.18325 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77126 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26175 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50989 0.53037 Alpha virt. eigenvalues -- 0.53215 0.54912 0.58121 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70107 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90952 0.91332 0.94480 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34805 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21391 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51598 Alpha virt. eigenvalues -- 2.61164 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14382 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40023 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051637 0.369324 0.364680 0.389211 -0.057388 -0.032578 2 H 0.369324 0.594860 -0.035777 -0.037344 0.005550 -0.007220 3 H 0.364680 -0.035777 0.592127 -0.031327 -0.002378 0.001488 4 C 0.389211 -0.037344 -0.031327 4.758324 0.368939 0.696100 5 H -0.057388 0.005550 -0.002378 0.368939 0.610591 -0.049096 6 C -0.032578 -0.007220 0.001488 0.696100 -0.049096 4.993768 7 H -0.013614 0.007242 0.000174 -0.035491 0.006652 0.370517 8 H 0.005339 0.000047 -0.000224 -0.024941 -0.008986 0.366701 9 C 0.355128 -0.038302 -0.043136 -0.043172 -0.001888 -0.002432 10 H -0.038302 0.005537 -0.004714 -0.002162 0.003953 0.000078 11 H -0.043136 -0.004714 0.006385 0.000363 -0.000183 0.002030 12 C -0.043172 -0.002162 0.000363 0.004245 0.000007 -0.000024 13 H -0.001888 0.003953 -0.000183 0.000007 0.000006 0.000001 14 C -0.002432 0.000078 0.002030 -0.000024 0.000001 -0.000002 15 H 0.000234 0.000025 0.000101 -0.000013 0.000000 0.000000 16 H -0.000113 0.000005 -0.000066 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.013614 0.005339 0.355128 -0.038302 -0.043136 -0.043172 2 H 0.007242 0.000047 -0.038302 0.005537 -0.004714 -0.002162 3 H 0.000174 -0.000224 -0.043136 -0.004714 0.006385 0.000363 4 C -0.035491 -0.024941 -0.043172 -0.002162 0.000363 0.004245 5 H 0.006652 -0.008986 -0.001888 0.003953 -0.000183 0.000007 6 C 0.370517 0.366701 -0.002432 0.000078 0.002030 -0.000024 7 H 0.575950 -0.045747 0.000234 0.000025 0.000101 -0.000013 8 H -0.045747 0.570548 -0.000113 0.000005 -0.000066 0.000002 9 C 0.000234 -0.000113 5.051637 0.369324 0.364680 0.389211 10 H 0.000025 0.000005 0.369324 0.594860 -0.035777 -0.037344 11 H 0.000101 -0.000066 0.364680 -0.035777 0.592127 -0.031327 12 C -0.000013 0.000002 0.389211 -0.037344 -0.031327 4.758324 13 H 0.000000 0.000000 -0.057388 0.005550 -0.002378 0.368939 14 C 0.000000 0.000000 -0.032578 -0.007220 0.001488 0.696100 15 H 0.000000 0.000000 -0.013614 0.007242 0.000174 -0.035491 16 H 0.000000 0.000000 0.005339 0.000047 -0.000224 -0.024941 13 14 15 16 1 C -0.001888 -0.002432 0.000234 -0.000113 2 H 0.003953 0.000078 0.000025 0.000005 3 H -0.000183 0.002030 0.000101 -0.000066 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C 0.000001 -0.000002 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.057388 -0.032578 -0.013614 0.005339 10 H 0.005550 -0.007220 0.007242 0.000047 11 H -0.002378 0.001488 0.000174 -0.000224 12 C 0.368939 0.696100 -0.035491 -0.024941 13 H 0.610591 -0.049096 0.006652 -0.008986 14 C -0.049096 4.993768 0.370517 0.366701 15 H 0.006652 0.370517 0.575950 -0.045747 16 H -0.008986 0.366701 -0.045747 0.570548 Mulliken charges: 1 1 C -0.302932 2 H 0.138898 3 H 0.150459 4 C -0.042718 5 H 0.124220 6 C -0.339331 7 H 0.133971 8 H 0.137433 9 C -0.302932 10 H 0.138898 11 H 0.150459 12 C -0.042718 13 H 0.124220 14 C -0.339331 15 H 0.133971 16 H 0.137433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013575 4 C 0.081502 6 C -0.067927 9 C -0.013575 12 C 0.081502 14 C -0.067927 Electronic spatial extent (au): = 908.1607 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= -36.9601 YY= -36.6159 ZZ= -40.8173 XY= 1.1298 XZ= -0.6509 YZ= 0.0120 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1710 YY= 1.5152 ZZ= -2.6862 XY= 1.1298 XZ= -0.6509 YZ= 0.0120 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= -393.0994 YYYY= -411.3183 ZZZZ= -442.4914 XXXY= 155.9979 XXXZ= 143.6991 YYYX= 148.2978 YYYZ= -147.9776 ZZZX= 167.6920 ZZZY= -179.2488 XXYY= -134.8635 XXZZ= -127.1535 YYZZ= -139.9877 XXYZ= -47.4914 YYXZ= 43.6172 ZZXY= 51.1192 N-N= 2.130976921581D+02 E-N=-9.683960350707D+02 KE= 2.325014163637D+02 Symmetry AG KE= 1.178149103235D+02 Symmetry AU KE= 1.146865060403D+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 -0.002856336 0.012217276 -0.009139561 2 1 -0.005115145 -0.005898399 0.002765474 3 1 0.006898137 -0.002402059 0.004370225 4 6 0.013358014 -0.014605159 -0.004909822 5 1 0.006264792 0.008003001 -0.001381773 6 6 -0.010429158 0.003488014 0.004199594 7 1 -0.006577498 -0.007414495 0.001439250 8 1 -0.003310203 0.009198588 0.002312469 9 6 0.002856336 -0.012217276 0.009139561 10 1 0.005115145 0.005898399 -0.002765474 11 1 -0.006898137 0.002402059 -0.004370225 12 6 -0.013358014 0.014605159 0.004909822 13 1 -0.006264792 -0.008003001 0.001381773 14 6 0.010429158 -0.003488014 -0.004199594 15 1 0.006577498 0.007414495 -0.001439250 16 1 0.003310203 -0.009198588 -0.002312469 ------------------------------------------------------------------- Cartesian Forces: Max 0.014605159 RMS 0.007196255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022406634 RMS 0.005333574 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 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.26753770D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376293 RMS(Int)= 0.00008846 Iteration 2 RMS(Cart)= 0.00009154 RMS(Int)= 0.00001717 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001717 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R2 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R3 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R4 2.93427 0.00013 0.00000 0.00048 0.00048 2.93476 R5 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R6 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R7 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R8 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 R9 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R10 2.05141 0.00847 0.00000 0.02369 0.02369 2.07510 R11 2.85143 -0.00053 0.00000 -0.00167 -0.00167 2.84976 R12 2.03509 0.01025 0.00000 0.02786 0.02786 2.06295 R13 2.48713 0.02241 0.00000 0.03538 0.03538 2.52251 R14 2.03079 0.01001 0.00000 0.02701 0.02701 2.05780 R15 2.02840 0.01004 0.00000 0.02697 0.02697 2.05537 A1 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87026 A2 1.91918 -0.00118 0.00000 -0.00414 -0.00420 1.91498 A3 1.90960 -0.00025 0.00000 0.00230 0.00228 1.91188 A4 1.91938 -0.00056 0.00000 -0.00071 -0.00072 1.91867 A5 1.89097 -0.00105 0.00000 -0.00487 -0.00489 1.88608 A6 1.94340 0.00303 0.00000 0.01628 0.01624 1.95965 A7 2.01597 -0.00051 0.00000 -0.00179 -0.00179 2.01418 A8 2.17827 0.00161 0.00000 0.00716 0.00716 2.18543 A9 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08340 A10 2.12621 -0.00023 0.00000 -0.00140 -0.00140 2.12481 A11 2.12699 0.00034 0.00000 0.00208 0.00208 2.12907 A12 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02930 A13 1.90960 -0.00025 0.00000 0.00230 0.00228 1.91188 A14 1.89097 -0.00105 0.00000 -0.00487 -0.00489 1.88608 A15 1.94340 0.00303 0.00000 0.01628 0.01624 1.95965 A16 1.87998 -0.00008 0.00000 -0.00971 -0.00973 1.87026 A17 1.91918 -0.00118 0.00000 -0.00414 -0.00420 1.91498 A18 1.91938 -0.00056 0.00000 -0.00071 -0.00072 1.91867 A19 2.01597 -0.00051 0.00000 -0.00179 -0.00179 2.01418 A20 2.17827 0.00161 0.00000 0.00716 0.00716 2.18543 A21 2.08880 -0.00110 0.00000 -0.00541 -0.00541 2.08340 A22 2.12621 -0.00023 0.00000 -0.00140 -0.00140 2.12481 A23 2.12699 0.00034 0.00000 0.00208 0.00208 2.12907 A24 2.02998 -0.00011 0.00000 -0.00068 -0.00068 2.02930 D1 3.04157 -0.00054 0.00000 0.00381 0.00382 3.04539 D2 -0.11820 -0.00060 0.00000 0.00108 0.00109 -0.11711 D3 0.97417 0.00062 0.00000 0.01868 0.01868 0.99285 D4 -2.18560 0.00056 0.00000 0.01595 0.01595 -2.16965 D5 -1.12207 0.00036 0.00000 0.01472 0.01471 -1.10736 D6 2.00135 0.00030 0.00000 0.01199 0.01198 2.01333 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09646 0.00083 0.00000 0.01310 0.01311 1.10958 D9 -1.01648 0.00033 0.00000 0.00704 0.00708 -1.00940 D10 -1.09646 -0.00083 0.00000 -0.01310 -0.01311 -1.10958 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02865 -0.00049 0.00000 -0.00606 -0.00603 1.02262 D13 1.01648 -0.00033 0.00000 -0.00704 -0.00708 1.00940 D14 -1.02865 0.00049 0.00000 0.00606 0.00603 -1.02262 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01906 0.00010 0.00000 0.00329 0.00329 0.02235 D17 -3.12603 0.00009 0.00000 0.00314 0.00314 -3.12289 D18 -3.14141 0.00004 0.00000 0.00050 0.00050 -3.14091 D19 -0.00331 0.00004 0.00000 0.00035 0.00035 -0.00296 D20 1.12207 -0.00036 0.00000 -0.01472 -0.01471 1.10736 D21 -2.00135 -0.00030 0.00000 -0.01199 -0.01198 -2.01333 D22 -3.04157 0.00054 0.00000 -0.00381 -0.00382 -3.04539 D23 0.11820 0.00060 0.00000 -0.00108 -0.00109 0.11711 D24 -0.97417 -0.00062 0.00000 -0.01868 -0.01868 -0.99285 D25 2.18560 -0.00056 0.00000 -0.01595 -0.01595 2.16965 D26 -0.01906 -0.00010 0.00000 -0.00329 -0.00329 -0.02235 D27 3.12603 -0.00009 0.00000 -0.00314 -0.00314 3.12289 D28 3.14141 -0.00004 0.00000 -0.00050 -0.00050 3.14091 D29 0.00331 -0.00004 0.00000 -0.00035 -0.00035 0.00296 Item Value Threshold Converged? Maximum Force 0.022407 0.000450 NO RMS Force 0.005334 0.000300 NO Maximum Displacement 0.057823 0.001800 NO RMS Displacement 0.023728 0.001200 NO Predicted change in Energy=-2.160921D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157441 0.046322 0.758962 2 1 0 -0.887844 -0.725893 1.029988 3 1 0 0.765571 -0.172395 1.312159 4 6 0 -0.682885 1.404097 1.152039 5 1 0 0.011670 2.234211 1.009778 6 6 0 -1.907427 1.648574 1.623803 7 1 0 -2.630757 0.849935 1.781157 8 1 0 -2.237818 2.653797 1.875517 9 6 0 0.157441 -0.046322 -0.758962 10 1 0 0.887844 0.725893 -1.029988 11 1 0 -0.765571 0.172395 -1.312159 12 6 0 0.682885 -1.404097 -1.152039 13 1 0 -0.011670 -2.234211 -1.009778 14 6 0 1.907427 -1.648574 -1.623803 15 1 0 2.630757 -0.849935 -1.781157 16 1 0 2.237818 -2.653797 -1.875517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096932 0.000000 3 H 1.098097 1.766286 0.000000 4 C 1.508030 2.143307 2.146856 0.000000 5 H 2.208702 3.093825 2.539991 1.091666 0.000000 6 C 2.525393 2.651464 3.249303 1.334853 2.098316 7 H 2.794274 2.466827 3.577732 2.120635 3.081179 8 H 3.517611 3.736263 4.162341 2.122025 2.446580 9 C 1.553006 2.180546 2.162235 2.542005 2.889727 10 H 2.180546 3.082897 2.511479 2.772795 2.683905 11 H 2.162235 2.511479 3.057830 2.756120 3.201028 12 C 2.542005 2.772795 2.756120 3.880729 4.285005 13 H 2.889727 2.683905 3.201028 4.285005 4.903667 14 C 3.579654 3.963267 3.478910 4.871736 5.060204 15 H 3.876794 4.505383 3.675130 4.966339 4.915373 16 H 4.468601 4.682792 4.299552 5.844921 6.096990 6 7 8 9 10 6 C 0.000000 7 H 1.088940 0.000000 8 H 1.087654 1.848573 0.000000 9 C 3.579654 3.876794 4.468601 0.000000 10 H 3.963267 4.505383 4.682792 1.096932 0.000000 11 H 3.478910 3.675130 4.299552 1.098097 1.766286 12 C 4.871736 4.966339 5.844921 1.508030 2.143307 13 H 5.060204 4.915373 6.096990 2.208702 3.093825 14 C 5.997602 6.199307 6.923777 2.525393 2.651464 15 H 6.199307 6.577474 7.024986 2.794274 2.466827 16 H 6.923777 7.024986 7.891269 3.517611 3.736263 11 12 13 14 15 11 H 0.000000 12 C 2.146856 0.000000 13 H 2.539991 1.091666 0.000000 14 C 3.249303 1.334853 2.098316 0.000000 15 H 3.577732 2.120635 3.081179 1.088940 0.000000 16 H 4.162341 2.122025 2.446580 1.087654 1.848573 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 -0.157441 0.046322 0.758962 2 1 0 -0.887844 -0.725893 1.029988 3 1 0 0.765571 -0.172395 1.312159 4 6 0 -0.682885 1.404097 1.152039 5 1 0 0.011670 2.234211 1.009778 6 6 0 -1.907427 1.648574 1.623803 7 1 0 -2.630757 0.849935 1.781157 8 1 0 -2.237818 2.653797 1.875517 9 6 0 0.157441 -0.046322 -0.758962 10 1 0 0.887844 0.725893 -1.029988 11 1 0 -0.765571 0.172395 -1.312159 12 6 0 0.682885 -1.404097 -1.152039 13 1 0 -0.011670 -2.234211 -1.009778 14 6 0 1.907427 -1.648574 -1.623803 15 1 0 2.630757 -0.849935 -1.781157 16 1 0 2.237818 -2.653797 -1.875517 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8672456 1.3407042 1.3225874 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 211.4156486075 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= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti2_reoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000127 -0.000323 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) = -234.611618217 A.U. after 11 cycles NFock= 11 Conv=0.16D-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 -0.000973239 0.002797541 -0.002031570 2 1 0.000009377 -0.000555809 0.000251726 3 1 0.000186612 -0.000406662 0.000684170 4 6 -0.000463997 -0.002012353 -0.000026777 5 1 -0.000567684 0.000511769 0.000071639 6 6 0.001070777 0.000318022 -0.000241969 7 1 0.000401309 -0.000004390 -0.000204522 8 1 0.000480330 -0.000380069 -0.000053438 9 6 0.000973239 -0.002797541 0.002031570 10 1 -0.000009377 0.000555809 -0.000251726 11 1 -0.000186612 0.000406662 -0.000684170 12 6 0.000463997 0.002012353 0.000026777 13 1 0.000567684 -0.000511769 -0.000071639 14 6 -0.001070777 -0.000318022 0.000241969 15 1 -0.000401309 0.000004390 0.000204522 16 1 -0.000480330 0.000380069 0.000053438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002797541 RMS 0.000928337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001979747 RMS 0.000582320 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= -2.07D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3761D-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 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09242 0.09253 Eigenvalues --- 0.12787 0.12804 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21955 Eigenvalues --- 0.22001 0.22004 0.27328 0.30855 0.31460 Eigenvalues --- 0.34860 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36371 0.36649 0.36699 0.36806 0.37722 Eigenvalues --- 0.62905 0.67128 RFO step: Lambda=-9.93273426D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01798. Iteration 1 RMS(Cart)= 0.00895302 RMS(Int)= 0.00003467 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R2 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R3 2.84976 -0.00185 0.00003 -0.00584 -0.00581 2.84396 R4 2.93476 -0.00153 -0.00001 -0.00546 -0.00547 2.92929 R5 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06356 R6 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R7 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R8 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 R9 2.07290 0.00045 -0.00041 0.00212 0.00171 2.07461 R10 2.07510 0.00058 -0.00043 0.00252 0.00210 2.07720 R11 2.84976 -0.00185 0.00003 -0.00584 -0.00581 2.84396 R12 2.06295 0.00002 -0.00050 0.00112 0.00062 2.06356 R13 2.52251 -0.00198 -0.00064 -0.00173 -0.00236 2.52014 R14 2.05780 -0.00029 -0.00049 0.00025 -0.00024 2.05756 R15 2.05537 -0.00051 -0.00048 -0.00033 -0.00081 2.05456 A1 1.87026 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A2 1.91498 0.00003 0.00008 0.00124 0.00131 1.91629 A3 1.91188 -0.00009 -0.00004 0.00031 0.00027 1.91215 A4 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A5 1.88608 0.00012 0.00009 0.00117 0.00126 1.88734 A6 1.95965 0.00036 -0.00029 0.00338 0.00309 1.96273 A7 2.01418 0.00076 0.00003 0.00463 0.00466 2.01884 A8 2.18543 0.00001 -0.00013 0.00031 0.00018 2.18561 A9 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07860 A10 2.12481 -0.00025 0.00003 -0.00161 -0.00159 2.12322 A11 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A12 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 A13 1.91188 -0.00009 -0.00004 0.00031 0.00027 1.91215 A14 1.88608 0.00012 0.00009 0.00117 0.00126 1.88734 A15 1.95965 0.00036 -0.00029 0.00338 0.00309 1.96273 A16 1.87026 -0.00024 0.00017 -0.00541 -0.00523 1.86502 A17 1.91498 0.00003 0.00008 0.00124 0.00131 1.91629 A18 1.91867 -0.00021 0.00001 -0.00112 -0.00111 1.91755 A19 2.01418 0.00076 0.00003 0.00463 0.00466 2.01884 A20 2.18543 0.00001 -0.00013 0.00031 0.00018 2.18561 A21 2.08340 -0.00077 0.00010 -0.00489 -0.00479 2.07860 A22 2.12481 -0.00025 0.00003 -0.00161 -0.00159 2.12322 A23 2.12907 -0.00019 -0.00004 -0.00107 -0.00111 2.12796 A24 2.02930 0.00044 0.00001 0.00268 0.00269 2.03199 D1 3.04539 -0.00010 -0.00007 0.01102 0.01095 3.05634 D2 -0.11711 -0.00005 -0.00002 0.01427 0.01426 -0.10285 D3 0.99285 0.00030 -0.00034 0.01754 0.01720 1.01004 D4 -2.16965 0.00035 -0.00029 0.02079 0.02051 -2.14914 D5 -1.10736 0.00005 -0.00026 0.01460 0.01433 -1.09303 D6 2.01333 0.00010 -0.00022 0.01785 0.01764 2.03097 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.10958 0.00027 -0.00024 0.00562 0.00539 1.11496 D9 -1.00940 0.00022 -0.00013 0.00409 0.00397 -1.00543 D10 -1.10958 -0.00027 0.00024 -0.00562 -0.00539 -1.11496 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02262 -0.00005 0.00011 -0.00153 -0.00142 1.02120 D13 1.00940 -0.00022 0.00013 -0.00409 -0.00397 1.00543 D14 -1.02262 0.00005 -0.00011 0.00153 0.00142 -1.02120 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.02235 -0.00008 -0.00006 -0.00316 -0.00322 0.01914 D17 -3.12289 -0.00017 -0.00006 -0.00591 -0.00596 -3.12885 D18 -3.14091 -0.00001 -0.00001 0.00032 0.00030 -3.14061 D19 -0.00296 -0.00010 -0.00001 -0.00243 -0.00244 -0.00541 D20 1.10736 -0.00005 0.00026 -0.01460 -0.01433 1.09303 D21 -2.01333 -0.00010 0.00022 -0.01785 -0.01764 -2.03097 D22 -3.04539 0.00010 0.00007 -0.01102 -0.01095 -3.05634 D23 0.11711 0.00005 0.00002 -0.01427 -0.01426 0.10285 D24 -0.99285 -0.00030 0.00034 -0.01754 -0.01720 -1.01004 D25 2.16965 -0.00035 0.00029 -0.02079 -0.02051 2.14914 D26 -0.02235 0.00008 0.00006 0.00316 0.00322 -0.01914 D27 3.12289 0.00017 0.00006 0.00591 0.00596 3.12885 D28 3.14091 0.00001 0.00001 -0.00032 -0.00030 3.14061 D29 0.00296 0.00010 0.00001 0.00243 0.00244 0.00541 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.022311 0.001800 NO RMS Displacement 0.008954 0.001200 NO Predicted change in Energy=-5.124572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163528 0.047810 0.756099 2 1 0 -0.896556 -0.724593 1.023128 3 1 0 0.753765 -0.174936 1.319317 4 6 0 -0.686824 1.403789 1.146456 5 1 0 0.003086 2.237376 0.999478 6 6 0 -1.906650 1.648537 1.626683 7 1 0 -2.627319 0.848926 1.790316 8 1 0 -2.233299 2.653831 1.881128 9 6 0 0.163528 -0.047810 -0.756099 10 1 0 0.896556 0.724593 -1.023128 11 1 0 -0.753765 0.174936 -1.319317 12 6 0 0.686824 -1.403789 -1.146456 13 1 0 -0.003086 -2.237376 -0.999478 14 6 0 1.906650 -1.648537 -1.626683 15 1 0 2.627319 -0.848926 -1.790316 16 1 0 2.233299 -2.653831 -1.881128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097835 0.000000 3 H 1.099208 1.764486 0.000000 4 C 1.504957 2.142244 2.144190 0.000000 5 H 2.209342 3.095670 2.546579 1.091991 0.000000 6 C 2.521649 2.648833 3.239959 1.333602 2.094566 7 H 2.789562 2.461723 3.563967 2.118478 3.077702 8 H 3.512974 3.733202 4.152120 2.119890 2.439704 9 C 1.550113 2.178867 2.161455 2.539676 2.886151 10 H 2.178867 3.082622 2.513283 2.770468 2.679130 11 H 2.161455 2.513283 3.058994 2.755829 3.194259 12 C 2.539676 2.770468 2.755829 3.876448 4.281426 13 H 2.886151 2.679130 3.194259 4.281426 4.900946 14 C 3.583417 3.966501 3.489922 4.871663 5.061679 15 H 3.882936 4.510945 3.692463 4.968188 4.918822 16 H 4.471981 4.685366 4.310080 5.844456 6.098824 6 7 8 9 10 6 C 0.000000 7 H 1.088815 0.000000 8 H 1.087225 1.849644 0.000000 9 C 3.583417 3.882936 4.471981 0.000000 10 H 3.966501 4.510945 4.685366 1.097835 0.000000 11 H 3.489922 3.692463 4.310080 1.099208 1.764486 12 C 4.871663 4.968188 5.844456 1.504957 2.142244 13 H 5.061679 4.918822 6.098824 2.209342 3.095670 14 C 5.999695 6.202425 6.924903 2.521649 2.648833 15 H 6.202425 6.581402 7.026693 2.789562 2.461723 16 H 6.924903 7.026693 7.891536 3.512974 3.733202 11 12 13 14 15 11 H 0.000000 12 C 2.144190 0.000000 13 H 2.546579 1.091991 0.000000 14 C 3.239959 1.333602 2.094566 0.000000 15 H 3.563967 2.118478 3.077702 1.088815 0.000000 16 H 4.152120 2.119890 2.439704 1.087225 1.849644 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 -0.163528 0.047810 0.756099 2 1 0 -0.896556 -0.724593 1.023128 3 1 0 0.753765 -0.174936 1.319317 4 6 0 -0.686824 1.403789 1.146456 5 1 0 0.003086 2.237376 0.999478 6 6 0 -1.906650 1.648537 1.626683 7 1 0 -2.627319 0.848926 1.790316 8 1 0 -2.233299 2.653831 1.881128 9 6 0 0.163528 -0.047810 -0.756099 10 1 0 0.896556 0.724593 -1.023128 11 1 0 -0.753765 0.174936 -1.319317 12 6 0 0.686824 -1.403789 -1.146456 13 1 0 -0.003086 -2.237376 -0.999478 14 6 0 1.906650 -1.648537 -1.626683 15 1 0 2.627319 -0.848926 -1.790316 16 1 0 2.233299 -2.653831 -1.881128 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0100658 1.3408914 1.3220107 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 211.5662023054 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti2_reoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000053 -0.000198 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) = -234.611686080 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 -0.000194978 0.000771613 -0.000778307 2 1 0.000071684 -0.000029264 0.000064678 3 1 -0.000046538 -0.000164905 0.000208740 4 6 0.000059318 -0.000446614 0.000023882 5 1 -0.000247403 0.000021269 -0.000068342 6 6 -0.000052481 0.000171591 0.000248516 7 1 0.000139275 0.000117490 -0.000107930 8 1 0.000149007 -0.000204792 -0.000047675 9 6 0.000194978 -0.000771613 0.000778307 10 1 -0.000071684 0.000029264 -0.000064678 11 1 0.000046538 0.000164905 -0.000208740 12 6 -0.000059318 0.000446614 -0.000023882 13 1 0.000247403 -0.000021269 0.000068342 14 6 0.000052481 -0.000171591 -0.000248516 15 1 -0.000139275 -0.000117490 0.000107930 16 1 -0.000149007 0.000204792 0.000047675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778307 RMS 0.000273662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405654 RMS 0.000141769 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= -6.79D-05 DEPred=-5.12D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-02 DXNew= 5.6779D-01 1.8074D-01 Trust test= 1.32D+00 RLast= 6.02D-02 DXMaxT set to 3.38D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00471 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04991 0.05405 0.09177 0.09292 Eigenvalues --- 0.12813 0.12880 0.15566 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21284 0.21947 Eigenvalues --- 0.22000 0.22032 0.27180 0.31460 0.31864 Eigenvalues --- 0.35055 0.35331 0.35424 0.35481 0.36369 Eigenvalues --- 0.36433 0.36649 0.36714 0.36806 0.37340 Eigenvalues --- 0.62905 0.68148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.72918942D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50917 -0.50917 Iteration 1 RMS(Cart)= 0.01151826 RMS(Int)= 0.00004708 Iteration 2 RMS(Cart)= 0.00006648 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00001 0.00087 -0.00039 0.00047 2.07508 R2 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R3 2.84396 -0.00031 -0.00296 0.00056 -0.00240 2.84156 R4 2.92929 -0.00041 -0.00278 -0.00028 -0.00307 2.92622 R5 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R6 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R7 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05703 R8 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 R9 2.07461 -0.00001 0.00087 -0.00039 0.00047 2.07508 R10 2.07720 0.00010 0.00107 -0.00004 0.00103 2.07823 R11 2.84396 -0.00031 -0.00296 0.00056 -0.00240 2.84156 R12 2.06356 -0.00013 0.00031 -0.00044 -0.00013 2.06343 R13 2.52014 -0.00017 -0.00120 0.00086 -0.00034 2.51980 R14 2.05756 -0.00019 -0.00012 -0.00041 -0.00053 2.05703 R15 2.05456 -0.00025 -0.00041 -0.00041 -0.00082 2.05374 A1 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A2 1.91629 -0.00011 0.00067 -0.00106 -0.00040 1.91589 A3 1.91215 -0.00003 0.00014 0.00040 0.00053 1.91268 A4 1.91755 -0.00010 -0.00057 -0.00011 -0.00068 1.91687 A5 1.88734 -0.00004 0.00064 -0.00017 0.00047 1.88781 A6 1.96273 0.00033 0.00157 0.00213 0.00370 1.96643 A7 2.01884 0.00009 0.00237 -0.00065 0.00172 2.02056 A8 2.18561 0.00016 0.00009 0.00109 0.00119 2.18680 A9 2.07860 -0.00024 -0.00244 -0.00044 -0.00288 2.07572 A10 2.12322 -0.00002 -0.00081 0.00038 -0.00043 2.12279 A11 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A12 2.03199 0.00008 0.00137 -0.00017 0.00119 2.03318 A13 1.91215 -0.00003 0.00014 0.00040 0.00053 1.91268 A14 1.88734 -0.00004 0.00064 -0.00017 0.00047 1.88781 A15 1.96273 0.00033 0.00157 0.00213 0.00370 1.96643 A16 1.86502 -0.00007 -0.00267 -0.00135 -0.00402 1.86100 A17 1.91629 -0.00011 0.00067 -0.00106 -0.00040 1.91589 A18 1.91755 -0.00010 -0.00057 -0.00011 -0.00068 1.91687 A19 2.01884 0.00009 0.00237 -0.00065 0.00172 2.02056 A20 2.18561 0.00016 0.00009 0.00109 0.00119 2.18680 A21 2.07860 -0.00024 -0.00244 -0.00044 -0.00288 2.07572 A22 2.12322 -0.00002 -0.00081 0.00038 -0.00043 2.12279 A23 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A24 2.03199 0.00008 0.00137 -0.00017 0.00119 2.03318 D1 3.05634 -0.00003 0.00557 0.01124 0.01682 3.07315 D2 -0.10285 -0.00002 0.00726 0.01148 0.01874 -0.08411 D3 1.01004 0.00017 0.00876 0.01358 0.02233 1.03238 D4 -2.14914 0.00019 0.01044 0.01382 0.02426 -2.12488 D5 -1.09303 0.00007 0.00730 0.01246 0.01975 -1.07327 D6 2.03097 0.00009 0.00898 0.01269 0.02168 2.05265 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11496 0.00011 0.00274 0.00149 0.00424 1.11920 D9 -1.00543 0.00006 0.00202 0.00038 0.00241 -1.00303 D10 -1.11496 -0.00011 -0.00274 -0.00149 -0.00424 -1.11920 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02120 -0.00006 -0.00072 -0.00111 -0.00183 1.01937 D13 1.00543 -0.00006 -0.00202 -0.00038 -0.00241 1.00303 D14 -1.02120 0.00006 0.00072 0.00111 0.00183 -1.01937 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01914 -0.00007 -0.00164 -0.00236 -0.00399 0.01514 D17 -3.12885 -0.00004 -0.00304 0.00008 -0.00295 -3.13180 D18 -3.14061 -0.00005 0.00015 -0.00212 -0.00197 3.14061 D19 -0.00541 -0.00002 -0.00124 0.00032 -0.00093 -0.00633 D20 1.09303 -0.00007 -0.00730 -0.01246 -0.01975 1.07327 D21 -2.03097 -0.00009 -0.00898 -0.01269 -0.02168 -2.05265 D22 -3.05634 0.00003 -0.00557 -0.01124 -0.01682 -3.07315 D23 0.10285 0.00002 -0.00726 -0.01148 -0.01874 0.08411 D24 -1.01004 -0.00017 -0.00876 -0.01358 -0.02233 -1.03238 D25 2.14914 -0.00019 -0.01044 -0.01382 -0.02426 2.12488 D26 -0.01914 0.00007 0.00164 0.00236 0.00399 -0.01514 D27 3.12885 0.00004 0.00304 -0.00008 0.00295 3.13180 D28 3.14061 0.00005 -0.00015 0.00212 0.00197 -3.14061 D29 0.00541 0.00002 0.00124 -0.00032 0.00093 0.00633 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.028725 0.001800 NO RMS Displacement 0.011511 0.001200 NO Predicted change in Energy=-1.674292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171017 0.049076 0.753526 2 1 0 -0.908091 -0.721829 1.014716 3 1 0 0.739219 -0.178600 1.327186 4 6 0 -0.693176 1.404574 1.142184 5 1 0 -0.007516 2.239981 0.986425 6 6 0 -1.908096 1.650276 1.633723 7 1 0 -2.626737 0.850932 1.805517 8 1 0 -2.231628 2.656062 1.888349 9 6 0 0.171017 -0.049076 -0.753526 10 1 0 0.908091 0.721829 -1.014716 11 1 0 -0.739219 0.178600 -1.327186 12 6 0 0.693176 -1.404574 -1.142184 13 1 0 0.007516 -2.239981 -0.986425 14 6 0 1.908096 -1.650276 -1.633723 15 1 0 2.626737 -0.850932 -1.805517 16 1 0 2.231628 -2.656062 -1.888349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098086 0.000000 3 H 1.099751 1.762489 0.000000 4 C 1.503689 2.141033 2.142994 0.000000 5 H 2.209307 3.095828 2.554069 1.091922 0.000000 6 C 2.521117 2.647651 3.232186 1.333420 2.092594 7 H 2.789305 2.460221 3.552239 2.117827 3.075823 8 H 3.511455 3.731639 4.144411 2.118919 2.435829 9 C 1.548491 2.178015 2.160785 2.540402 2.880813 10 H 2.178015 3.082411 2.514715 2.771717 2.673516 11 H 2.160785 2.514715 3.059258 2.757339 3.183940 12 C 2.540402 2.771717 2.757339 3.877063 4.278402 13 H 2.880813 2.673516 3.183940 4.278402 4.895143 14 C 3.592973 3.975820 3.507004 4.878973 5.066442 15 H 3.896940 4.523869 3.718680 4.979766 4.928283 16 H 4.479952 4.693280 4.324900 5.850416 6.103223 6 7 8 9 10 6 C 0.000000 7 H 1.088535 0.000000 8 H 1.086791 1.849721 0.000000 9 C 3.592973 3.896940 4.479952 0.000000 10 H 3.975820 4.523869 4.693280 1.098086 0.000000 11 H 3.507004 3.718680 4.324900 1.099751 1.762489 12 C 4.878973 4.979766 5.850416 1.503689 2.141033 13 H 5.066442 4.928283 6.103223 2.209307 3.095828 14 C 6.011086 6.216841 6.934467 2.521117 2.647651 15 H 6.216841 6.598098 7.038988 2.789305 2.460221 16 H 6.934467 7.038988 7.899541 3.511455 3.731639 11 12 13 14 15 11 H 0.000000 12 C 2.142994 0.000000 13 H 2.554069 1.091922 0.000000 14 C 3.232186 1.333420 2.092594 0.000000 15 H 3.552239 2.117827 3.075823 1.088535 0.000000 16 H 4.144411 2.118919 2.435829 1.086791 1.849721 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 -0.171017 0.049076 0.753526 2 1 0 -0.908091 -0.721829 1.014716 3 1 0 0.739219 -0.178600 1.327186 4 6 0 -0.693176 1.404574 1.142184 5 1 0 -0.007516 2.239981 0.986425 6 6 0 -1.908096 1.650276 1.633723 7 1 0 -2.626737 0.850932 1.805517 8 1 0 -2.231628 2.656062 1.888349 9 6 0 0.171017 -0.049076 -0.753526 10 1 0 0.908091 0.721829 -1.014716 11 1 0 -0.739219 0.178600 -1.327186 12 6 0 0.693176 -1.404574 -1.142184 13 1 0 0.007516 -2.239981 -0.986425 14 6 0 1.908096 -1.650276 -1.633723 15 1 0 2.626737 -0.850932 -1.805517 16 1 0 2.231628 -2.656062 -1.888349 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1762976 1.3373710 1.3176568 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 211.5456810494 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti2_reoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000030 -0.000254 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) = -234.611705664 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000167176 -0.000434185 0.000048143 2 1 -0.000008147 0.000087153 -0.000059696 3 1 -0.000060567 0.000054504 0.000000083 4 6 -0.000020377 0.000343947 -0.000040385 5 1 0.000034873 -0.000084344 -0.000076763 6 6 -0.000082913 -0.000113920 0.000092335 7 1 -0.000041054 0.000040213 0.000002249 8 1 -0.000011984 0.000017089 0.000035268 9 6 -0.000167176 0.000434185 -0.000048143 10 1 0.000008147 -0.000087153 0.000059696 11 1 0.000060567 -0.000054504 -0.000000083 12 6 0.000020377 -0.000343947 0.000040385 13 1 -0.000034873 0.000084344 0.000076763 14 6 0.000082913 0.000113920 -0.000092335 15 1 0.000041054 -0.000040213 -0.000002249 16 1 0.000011984 -0.000017089 -0.000035268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434185 RMS 0.000129836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228771 RMS 0.000063554 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= -1.96D-05 DEPred=-1.67D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 5.6779D-01 2.2032D-01 Trust test= 1.17D+00 RLast= 7.34D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05393 0.05420 0.09193 0.09334 Eigenvalues --- 0.12841 0.12907 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16873 0.21794 0.21943 Eigenvalues --- 0.22000 0.22037 0.27209 0.31460 0.33656 Eigenvalues --- 0.35275 0.35331 0.35424 0.35797 0.36369 Eigenvalues --- 0.36523 0.36649 0.36754 0.36806 0.37470 Eigenvalues --- 0.62905 0.69581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.85945918D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35422 -0.47611 0.12189 Iteration 1 RMS(Cart)= 0.00594334 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 9.92D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R2 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R3 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R4 2.92622 0.00000 -0.00042 -0.00034 -0.00076 2.92546 R5 2.06343 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R6 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R7 2.05703 0.00000 -0.00016 0.00011 -0.00005 2.05699 R8 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 R9 2.07508 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R10 2.07823 -0.00006 0.00011 -0.00003 0.00007 2.07830 R11 2.84156 0.00023 -0.00014 0.00037 0.00023 2.84179 R12 2.06343 -0.00003 -0.00012 0.00008 -0.00004 2.06339 R13 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R14 2.05703 0.00000 -0.00016 0.00011 -0.00005 2.05699 R15 2.05374 0.00003 -0.00019 0.00018 -0.00002 2.05372 A1 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86089 A2 1.91589 -0.00001 -0.00030 0.00009 -0.00021 1.91568 A3 1.91268 0.00002 0.00015 0.00012 0.00028 1.91295 A4 1.91687 -0.00001 -0.00011 -0.00045 -0.00055 1.91632 A5 1.88781 0.00003 0.00001 0.00040 0.00041 1.88822 A6 1.96643 -0.00004 0.00093 -0.00076 0.00017 1.96661 A7 2.02056 -0.00011 0.00004 -0.00035 -0.00031 2.02026 A8 2.18680 0.00000 0.00040 -0.00029 0.00011 2.18691 A9 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07594 A10 2.12279 0.00007 0.00004 0.00032 0.00036 2.12315 A11 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A12 2.03318 -0.00005 0.00010 -0.00014 -0.00005 2.03313 A13 1.91268 0.00002 0.00015 0.00012 0.00028 1.91295 A14 1.88781 0.00003 0.00001 0.00040 0.00041 1.88822 A15 1.96643 -0.00004 0.00093 -0.00076 0.00017 1.96661 A16 1.86100 0.00002 -0.00079 0.00068 -0.00011 1.86089 A17 1.91589 -0.00001 -0.00030 0.00009 -0.00021 1.91568 A18 1.91687 -0.00001 -0.00011 -0.00045 -0.00055 1.91632 A19 2.02056 -0.00011 0.00004 -0.00035 -0.00031 2.02026 A20 2.18680 0.00000 0.00040 -0.00029 0.00011 2.18691 A21 2.07572 0.00011 -0.00044 0.00066 0.00022 2.07594 A22 2.12279 0.00007 0.00004 0.00032 0.00036 2.12315 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03318 -0.00005 0.00010 -0.00014 -0.00005 2.03313 D1 3.07315 0.00003 0.00462 0.00454 0.00916 3.08232 D2 -0.08411 0.00005 0.00490 0.00646 0.01137 -0.07274 D3 1.03238 0.00002 0.00581 0.00393 0.00974 1.04212 D4 -2.12488 0.00004 0.00609 0.00585 0.01195 -2.11294 D5 -1.07327 0.00002 0.00525 0.00424 0.00949 -1.06379 D6 2.05265 0.00005 0.00553 0.00616 0.01169 2.06434 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11920 -0.00005 0.00084 -0.00109 -0.00025 1.11895 D9 -1.00303 -0.00002 0.00037 -0.00032 0.00005 -1.00298 D10 -1.11920 0.00005 -0.00084 0.00109 0.00025 -1.11895 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01937 0.00003 -0.00048 0.00077 0.00030 1.01966 D13 1.00303 0.00002 -0.00037 0.00032 -0.00005 1.00298 D14 -1.01937 -0.00003 0.00048 -0.00077 -0.00030 -1.01966 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 0.01514 -0.00003 -0.00102 -0.00112 -0.00215 0.01299 D17 -3.13180 -0.00003 -0.00032 -0.00230 -0.00262 -3.13443 D18 3.14061 0.00000 -0.00073 0.00085 0.00011 3.14073 D19 -0.00633 -0.00001 -0.00003 -0.00033 -0.00036 -0.00669 D20 1.07327 -0.00002 -0.00525 -0.00424 -0.00949 1.06379 D21 -2.05265 -0.00005 -0.00553 -0.00616 -0.01169 -2.06434 D22 -3.07315 -0.00003 -0.00462 -0.00454 -0.00916 -3.08232 D23 0.08411 -0.00005 -0.00490 -0.00646 -0.01137 0.07274 D24 -1.03238 -0.00002 -0.00581 -0.00393 -0.00974 -1.04212 D25 2.12488 -0.00004 -0.00609 -0.00585 -0.01195 2.11294 D26 -0.01514 0.00003 0.00102 0.00112 0.00215 -0.01299 D27 3.13180 0.00003 0.00032 0.00230 0.00262 3.13443 D28 -3.14061 0.00000 0.00073 -0.00085 -0.00011 -3.14073 D29 0.00633 0.00001 0.00003 0.00033 0.00036 0.00669 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015669 0.001800 NO RMS Displacement 0.005942 0.001200 NO Predicted change in Energy=-2.368521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174679 0.048953 0.752485 2 1 0 -0.914335 -0.720740 1.009833 3 1 0 0.732141 -0.180246 1.331004 4 6 0 -0.696520 1.405168 1.139529 5 1 0 -0.011840 2.240457 0.979046 6 6 0 -1.909048 1.651078 1.637021 7 1 0 -2.626690 0.851958 1.813809 8 1 0 -2.231230 2.657155 1.892179 9 6 0 0.174679 -0.048953 -0.752485 10 1 0 0.914335 0.720740 -1.009833 11 1 0 -0.732141 0.180246 -1.331004 12 6 0 0.696520 -1.405168 -1.139529 13 1 0 0.011840 -2.240457 -0.979046 14 6 0 1.909048 -1.651078 -1.637021 15 1 0 2.626690 -0.851958 -1.813809 16 1 0 2.231230 -2.657155 -1.892179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098065 0.000000 3 H 1.099791 1.762432 0.000000 4 C 1.503808 2.140970 2.142726 0.000000 5 H 2.209193 3.095825 2.556792 1.091901 0.000000 6 C 2.521357 2.647328 3.228509 1.333490 2.092772 7 H 2.789906 2.460064 3.546870 2.118077 3.076068 8 H 3.511554 3.731343 4.140933 2.118794 2.435804 9 C 1.548087 2.177847 2.160770 2.540310 2.876524 10 H 2.177847 3.082361 2.514854 2.771832 2.668891 11 H 2.160770 2.514854 3.059471 2.757759 3.177991 12 C 2.540310 2.771832 2.757759 3.877196 4.275595 13 H 2.876524 2.668891 3.177991 4.275595 4.890120 14 C 3.597467 3.980309 3.515342 4.882505 5.067313 15 H 3.904507 4.530897 3.732339 4.986035 4.932028 16 H 4.483935 4.697441 4.332580 5.853669 6.104252 6 7 8 9 10 6 C 0.000000 7 H 1.088511 0.000000 8 H 1.086783 1.849666 0.000000 9 C 3.597467 3.904507 4.483935 0.000000 10 H 3.980309 4.530897 4.697441 1.098065 0.000000 11 H 3.515342 3.732339 4.332580 1.099791 1.762432 12 C 4.882505 4.986035 5.853669 1.503808 2.140970 13 H 5.067313 4.932028 6.104252 2.209193 3.095825 14 C 6.016764 6.224655 6.939598 2.521357 2.647328 15 H 6.224655 6.607642 7.046105 2.789906 2.460064 16 H 6.939598 7.046105 7.904227 3.511554 3.731343 11 12 13 14 15 11 H 0.000000 12 C 2.142726 0.000000 13 H 2.556792 1.091901 0.000000 14 C 3.228509 1.333490 2.092772 0.000000 15 H 3.546870 2.118077 3.076068 1.088511 0.000000 16 H 4.140933 2.118794 2.435804 1.086783 1.849666 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 -0.174679 0.048953 0.752485 2 1 0 -0.914335 -0.720740 1.009833 3 1 0 0.732141 -0.180246 1.331004 4 6 0 -0.696520 1.405168 1.139529 5 1 0 -0.011840 2.240457 0.979046 6 6 0 -1.909048 1.651078 1.637021 7 1 0 -2.626690 0.851958 1.813809 8 1 0 -2.231230 2.657155 1.892179 9 6 0 0.174679 -0.048953 -0.752485 10 1 0 0.914335 0.720740 -1.009833 11 1 0 -0.732141 0.180246 -1.331004 12 6 0 0.696520 -1.405168 -1.139529 13 1 0 0.011840 -2.240457 -0.979046 14 6 0 1.909048 -1.651078 -1.637021 15 1 0 2.626690 -0.851958 -1.813809 16 1 0 2.231230 -2.657155 -1.892179 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2482881 1.3356815 1.3154944 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 211.5130955663 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti2_reoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000038 -0.000148 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) = -234.611709190 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.000091993 -0.000305069 0.000095963 2 1 -0.000003332 0.000063788 -0.000041951 3 1 -0.000033759 0.000048539 -0.000025832 4 6 -0.000067520 0.000242285 0.000071160 5 1 0.000030077 -0.000055436 -0.000052046 6 6 0.000018750 -0.000069548 0.000039490 7 1 -0.000026347 0.000017645 -0.000002603 8 1 -0.000040329 0.000027586 0.000003237 9 6 -0.000091993 0.000305069 -0.000095963 10 1 0.000003332 -0.000063788 0.000041951 11 1 0.000033759 -0.000048539 0.000025832 12 6 0.000067520 -0.000242285 -0.000071160 13 1 -0.000030077 0.000055436 0.000052046 14 6 -0.000018750 0.000069548 -0.000039490 15 1 0.000026347 -0.000017645 0.000002603 16 1 0.000040329 -0.000027586 -0.000003237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305069 RMS 0.000092626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191804 RMS 0.000045219 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= -3.53D-06 DEPred=-2.37D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.6779D-01 1.1149D-01 Trust test= 1.49D+00 RLast= 3.72D-02 DXMaxT set to 3.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00232 0.00648 0.01704 0.01751 Eigenvalues --- 0.03141 0.03198 0.03198 0.03300 0.04026 Eigenvalues --- 0.04028 0.05316 0.05392 0.09196 0.09337 Eigenvalues --- 0.12843 0.12903 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16138 0.21759 0.21943 Eigenvalues --- 0.22000 0.22063 0.27536 0.31460 0.32414 Eigenvalues --- 0.35100 0.35331 0.35424 0.35447 0.36369 Eigenvalues --- 0.36417 0.36649 0.36706 0.36806 0.37780 Eigenvalues --- 0.62905 0.68527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.09993087D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48206 -0.42942 -0.15966 0.10701 Iteration 1 RMS(Cart)= 0.00289965 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 3.94D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R2 2.07830 -0.00005 -0.00013 -0.00001 -0.00014 2.07816 R3 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R4 2.92546 0.00009 0.00006 0.00009 0.00014 2.92560 R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51996 R7 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05698 R8 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R9 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07487 R10 2.07830 -0.00005 -0.00013 -0.00001 -0.00014 2.07816 R11 2.84179 0.00019 0.00060 0.00013 0.00073 2.84252 R12 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R13 2.51993 0.00005 0.00030 -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 0.00008 0.00011 2.05383 A1 1.86089 0.00002 0.00030 0.00025 0.00054 1.86143 A2 1.91568 -0.00001 -0.00026 0.00006 -0.00020 1.91549 A3 1.91295 0.00000 0.00013 -0.00003 0.00010 1.91306 A4 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91590 A5 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A6 1.96661 -0.00001 -0.00005 -0.00010 -0.00015 1.96646 A7 2.02026 -0.00008 -0.00056 -0.00004 -0.00059 2.01967 A8 2.18691 0.00000 0.00010 -0.00010 -0.00001 2.18690 A9 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A10 2.12315 0.00002 0.00032 -0.00012 0.00020 2.12335 A11 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A12 2.03313 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 A13 1.91295 0.00000 0.00013 -0.00003 0.00010 1.91306 A14 1.88822 0.00000 0.00009 0.00007 0.00016 1.88838 A15 1.96661 -0.00001 -0.00005 -0.00010 -0.00015 1.96646 A16 1.86089 0.00002 0.00030 0.00025 0.00054 1.86143 A17 1.91568 -0.00001 -0.00026 0.00006 -0.00020 1.91549 A18 1.91632 -0.00001 -0.00018 -0.00023 -0.00041 1.91590 A19 2.02026 -0.00008 -0.00056 -0.00004 -0.00059 2.01967 A20 2.18691 0.00000 0.00010 -0.00010 -0.00001 2.18690 A21 2.07594 0.00008 0.00047 0.00013 0.00060 2.07654 A22 2.12315 0.00002 0.00032 -0.00012 0.00020 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03313 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 D1 3.08232 0.00003 0.00413 0.00143 0.00556 3.08788 D2 -0.07274 0.00002 0.00494 0.00055 0.00549 -0.06726 D3 1.04212 0.00001 0.00403 0.00123 0.00526 1.04738 D4 -2.11294 0.00000 0.00484 0.00035 0.00519 -2.10775 D5 -1.06379 0.00002 0.00408 0.00137 0.00545 -1.05834 D6 2.06434 0.00001 0.00489 0.00049 0.00537 2.06971 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11895 -0.00003 -0.00047 -0.00032 -0.00079 1.11816 D9 -1.00298 -0.00002 -0.00027 -0.00001 -0.00028 -1.00326 D10 -1.11895 0.00003 0.00047 0.00032 0.00079 -1.11816 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.01966 0.00002 0.00020 0.00031 0.00051 1.02017 D13 1.00298 0.00002 0.00027 0.00001 0.00028 1.00326 D14 -1.01966 -0.00002 -0.00020 -0.00031 -0.00051 -1.02017 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01299 -0.00001 -0.00090 0.00017 -0.00073 0.01226 D17 -3.13443 0.00002 -0.00078 0.00097 0.00019 -3.13423 D18 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13991 D19 -0.00669 0.00001 0.00004 0.00007 0.00011 -0.00659 D20 1.06379 -0.00002 -0.00408 -0.00137 -0.00545 1.05834 D21 -2.06434 -0.00001 -0.00489 -0.00049 -0.00537 -2.06971 D22 -3.08232 -0.00003 -0.00413 -0.00143 -0.00556 -3.08788 D23 0.07274 -0.00002 -0.00494 -0.00055 -0.00549 0.06726 D24 -1.04212 -0.00001 -0.00403 -0.00123 -0.00526 -1.04738 D25 2.11294 0.00000 -0.00484 -0.00035 -0.00519 2.10775 D26 -0.01299 0.00001 0.00090 -0.00017 0.00073 -0.01226 D27 3.13443 -0.00002 0.00078 -0.00097 -0.00019 3.13423 D28 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13991 D29 0.00669 -0.00001 -0.00004 -0.00007 -0.00011 0.00659 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008005 0.001800 NO RMS Displacement 0.002899 0.001200 NO Predicted change in Energy=-7.053268D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.099714 1.762651 0.000000 4 C 1.504196 2.141096 2.142707 0.000000 5 H 2.209117 3.095745 2.558056 1.091869 0.000000 6 C 2.521715 2.647318 3.226951 1.333503 2.093121 7 H 2.790363 2.460133 3.544516 2.118202 3.076379 8 H 3.512011 3.731443 4.139897 2.118891 2.436454 9 C 1.548163 2.177921 2.160900 2.540567 2.873925 10 H 2.177921 3.082362 2.514756 2.772159 2.666098 11 H 2.160900 2.514756 3.059561 2.758251 3.174594 12 C 2.540567 2.772159 2.758251 3.877804 4.274078 13 H 2.873925 2.666098 3.174594 4.274078 4.886970 14 C 3.599765 3.982603 3.519402 4.884608 5.067448 15 H 3.908305 4.534401 3.738908 4.989436 4.933528 16 H 4.485766 4.699438 4.335853 5.855501 6.104330 6 7 8 9 10 6 C 0.000000 7 H 1.088505 0.000000 8 H 1.086842 1.849562 0.000000 9 C 3.599765 3.908305 4.485766 0.000000 10 H 3.982603 4.534401 4.699438 1.097972 0.000000 11 H 3.519402 3.738908 4.335853 1.099714 1.762651 12 C 4.884608 4.989436 5.855501 1.504196 2.141096 13 H 5.067448 4.933528 6.104330 2.209117 3.095745 14 C 6.019792 6.228697 6.942307 2.521715 2.647318 15 H 6.228697 6.612498 7.049794 2.790363 2.460133 16 H 6.942307 7.049794 7.906695 3.512011 3.731443 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.558056 1.091869 0.000000 14 C 3.226951 1.333503 2.093121 0.000000 15 H 3.544516 2.118202 3.076379 1.088505 0.000000 16 H 4.139897 2.118891 2.436454 1.086842 1.849562 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 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777417 1.3347002 1.3143027 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 211.4834645944 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: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Anti2 hexadiene\anti2_reoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000009 -0.000042 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) = -234.611709983 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 0.000016040 -0.000027281 0.000021398 2 1 -0.000000457 0.000006916 -0.000003997 3 1 0.000002932 -0.000002916 -0.000006094 4 6 -0.000029555 0.000015872 -0.000011986 5 1 0.000011379 -0.000005523 0.000002952 6 6 0.000012952 0.000004995 -0.000016683 7 1 -0.000001551 -0.000003400 0.000006732 8 1 -0.000006662 -0.000001143 0.000009462 9 6 -0.000016040 0.000027281 -0.000021398 10 1 0.000000457 -0.000006916 0.000003997 11 1 -0.000002932 0.000002916 0.000006094 12 6 0.000029555 -0.000015872 0.000011986 13 1 -0.000011379 0.000005523 -0.000002952 14 6 -0.000012952 -0.000004995 0.000016683 15 1 0.000001551 0.000003400 -0.000006732 16 1 0.000006662 0.000001143 -0.000009462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029555 RMS 0.000012384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014615 RMS 0.000006162 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= -7.93D-07 DEPred=-7.05D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.89D-02 DXMaxT set to 3.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00648 0.01705 0.01767 Eigenvalues --- 0.03141 0.03198 0.03198 0.03345 0.04028 Eigenvalues --- 0.04033 0.04846 0.05392 0.09220 0.09336 Eigenvalues --- 0.12841 0.12929 0.14612 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16097 0.21606 0.21944 Eigenvalues --- 0.22000 0.22049 0.27278 0.30131 0.31460 Eigenvalues --- 0.35054 0.35331 0.35415 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37856 Eigenvalues --- 0.62905 0.68108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.96185368D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90106 0.19899 -0.13143 0.02756 0.00382 Iteration 1 RMS(Cart)= 0.00007955 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 7.13D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R2 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R3 2.84252 0.00001 0.00005 0.00002 0.00006 2.84258 R4 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R6 2.51996 0.00000 0.00003 -0.00004 -0.00001 2.51994 R7 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R8 2.05383 0.00000 0.00002 0.00000 0.00001 2.05385 R9 2.07487 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R10 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R11 2.84252 0.00001 0.00005 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 2.51994 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05385 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.91549 0.00000 0.00001 -0.00003 -0.00003 1.91546 A3 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A4 1.91590 0.00001 0.00001 0.00007 0.00008 1.91598 A5 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A6 1.96646 -0.00001 -0.00010 0.00000 -0.00009 1.96636 A7 2.01967 -0.00001 -0.00004 -0.00003 -0.00008 2.01959 A8 2.18690 0.00000 -0.00003 0.00002 -0.00001 2.18689 A9 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A10 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12333 A11 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A12 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A13 1.91306 0.00000 0.00000 -0.00002 -0.00002 1.91304 A14 1.88838 0.00000 0.00001 -0.00002 -0.00002 1.88837 A15 1.96646 -0.00001 -0.00010 0.00000 -0.00009 1.96636 A16 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A17 1.91549 0.00000 0.00001 -0.00003 -0.00003 1.91546 A18 1.91590 0.00001 0.00001 0.00007 0.00008 1.91598 A19 2.01967 -0.00001 -0.00004 -0.00003 -0.00008 2.01959 A20 2.18690 0.00000 -0.00003 0.00002 -0.00001 2.18689 A21 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12333 A23 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A24 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 D1 3.08788 0.00000 -0.00020 0.00004 -0.00016 3.08771 D2 -0.06726 0.00001 -0.00005 0.00008 0.00003 -0.06722 D3 1.04738 -0.00001 -0.00031 0.00002 -0.00029 1.04709 D4 -2.10775 0.00000 -0.00016 0.00006 -0.00009 -2.10784 D5 -1.05834 0.00000 -0.00026 0.00000 -0.00027 -1.05861 D6 2.06971 0.00000 -0.00011 0.00004 -0.00007 2.06964 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11816 0.00000 -0.00010 0.00002 -0.00008 1.11808 D9 -1.00326 -0.00001 -0.00006 -0.00005 -0.00011 -1.00337 D10 -1.11816 0.00000 0.00010 -0.00002 0.00008 -1.11808 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02017 0.00000 0.00004 -0.00007 -0.00003 1.02014 D13 1.00326 0.00001 0.00006 0.00005 0.00011 1.00337 D14 -1.02017 0.00000 -0.00004 0.00007 0.00003 -1.02014 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.01226 0.00000 -0.00001 0.00005 0.00004 0.01231 D17 -3.13423 -0.00001 -0.00017 -0.00004 -0.00020 -3.13444 D18 3.13991 0.00001 0.00015 0.00010 0.00025 3.14016 D19 -0.00659 0.00000 -0.00001 0.00001 0.00000 -0.00659 D20 1.05834 0.00000 0.00026 0.00000 0.00027 1.05861 D21 -2.06971 0.00000 0.00011 -0.00004 0.00007 -2.06964 D22 -3.08788 0.00000 0.00020 -0.00004 0.00016 -3.08771 D23 0.06726 -0.00001 0.00005 -0.00008 -0.00003 0.06722 D24 -1.04738 0.00001 0.00031 -0.00002 0.00029 -1.04709 D25 2.10775 0.00000 0.00016 -0.00006 0.00009 2.10784 D26 -0.01226 0.00000 0.00001 -0.00005 -0.00004 -0.01231 D27 3.13423 0.00001 0.00017 0.00004 0.00020 3.13444 D28 -3.13991 -0.00001 -0.00015 -0.00010 -0.00025 -3.14016 D29 0.00659 0.00000 0.00001 -0.00001 0.00000 0.00659 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.479602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5042 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3335 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0997 -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) 106.6523 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7493 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.61 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7732 -DE/DX = 0.0 ! ! A5 A(3,1,9) 108.1963 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6696 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.7184 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.3003 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.9769 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6591 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8652 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4751 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.61 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.1963 -DE/DX = 0.0 ! ! A15 A(1,9,12) 112.6696 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6523 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7493 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7732 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7184 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.3003 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9769 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6591 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8652 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 176.9223 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -3.8535 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0106 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -120.7651 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -60.6384 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 118.5859 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 64.066 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -57.4824 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -64.066 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 180.0 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 58.4515 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 57.4824 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -58.4515 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.7026 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.5784 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.9037 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.3773 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 60.6384 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) -118.5859 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.9223 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.8535 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.0106 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.7651 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7026 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5784 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9037 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097972 0.000000 3 H 1.099714 1.762651 0.000000 4 C 1.504196 2.141096 2.142707 0.000000 5 H 2.209117 3.095745 2.558056 1.091869 0.000000 6 C 2.521715 2.647318 3.226951 1.333503 2.093121 7 H 2.790363 2.460133 3.544516 2.118202 3.076379 8 H 3.512011 3.731443 4.139897 2.118891 2.436454 9 C 1.548163 2.177921 2.160900 2.540567 2.873925 10 H 2.177921 3.082362 2.514756 2.772159 2.666098 11 H 2.160900 2.514756 3.059561 2.758251 3.174594 12 C 2.540567 2.772159 2.758251 3.877804 4.274078 13 H 2.873925 2.666098 3.174594 4.274078 4.886970 14 C 3.599765 3.982603 3.519402 4.884608 5.067448 15 H 3.908305 4.534401 3.738908 4.989436 4.933528 16 H 4.485766 4.699438 4.335853 5.855501 6.104330 6 7 8 9 10 6 C 0.000000 7 H 1.088505 0.000000 8 H 1.086842 1.849562 0.000000 9 C 3.599765 3.908305 4.485766 0.000000 10 H 3.982603 4.534401 4.699438 1.097972 0.000000 11 H 3.519402 3.738908 4.335853 1.099714 1.762651 12 C 4.884608 4.989436 5.855501 1.504196 2.141096 13 H 5.067448 4.933528 6.104330 2.209117 3.095745 14 C 6.019792 6.228697 6.942307 2.521715 2.647318 15 H 6.228697 6.612498 7.049794 2.790363 2.460133 16 H 6.942307 7.049794 7.906695 3.512011 3.731443 11 12 13 14 15 11 H 0.000000 12 C 2.142707 0.000000 13 H 2.558056 1.091869 0.000000 14 C 3.226951 1.333503 2.093121 0.000000 15 H 3.544516 2.118202 3.076379 1.088505 0.000000 16 H 4.139897 2.118891 2.436454 1.086842 1.849562 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 -0.176385 0.048610 0.752148 2 1 0 -0.917482 -0.720299 1.007291 3 1 0 0.728865 -0.181245 1.332717 4 6 0 -0.698005 1.405456 1.138781 5 1 0 -0.013705 2.240410 0.975190 6 6 0 -1.909417 1.651483 1.638964 7 1 0 -2.626639 0.852505 1.818045 8 1 0 -2.231560 2.657805 1.893455 9 6 0 0.176385 -0.048610 -0.752148 10 1 0 0.917482 0.720299 -1.007291 11 1 0 -0.728865 0.181245 -1.332717 12 6 0 0.698005 -1.405456 -1.138781 13 1 0 0.013705 -2.240410 -0.975190 14 6 0 1.909417 -1.651483 -1.638964 15 1 0 2.626639 -0.852505 -1.818045 16 1 0 2.231560 -2.657805 -1.893455 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2777417 1.3347002 1.3143027 ********************************************************************** 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 -0.45810 -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 0.02741 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20592 0.24362 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76287 0.79369 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17504 1.18906 1.30463 1.30962 1.33677 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48767 1.60923 1.62169 Alpha virt. eigenvalues -- 1.67721 1.71129 1.75443 1.85540 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94113 1.98929 1.99922 2.01707 Alpha virt. eigenvalues -- 2.08911 2.13624 2.20153 2.23353 2.25378 Alpha virt. eigenvalues -- 2.34891 2.35733 2.41828 2.46362 2.51936 Alpha virt. eigenvalues -- 2.59872 2.61719 2.78460 2.78808 2.85136 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12833 4.18608 4.32156 Alpha virt. eigenvalues -- 4.39385 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054558 0.367800 0.363115 0.388348 -0.056903 -0.032353 2 H 0.367800 0.597679 -0.035501 -0.037928 0.005399 -0.006768 3 H 0.363115 -0.035501 0.596247 -0.032398 -0.001956 0.000818 4 C 0.388348 -0.037928 -0.032398 4.770343 0.367101 0.685003 5 H -0.056903 0.005399 -0.001956 0.367101 0.610171 -0.047491 6 C -0.032353 -0.006768 0.000818 0.685003 -0.047491 5.007047 7 H -0.012403 0.007084 0.000154 -0.035268 0.006120 0.368720 8 H 0.004904 0.000054 -0.000207 -0.024692 -0.008206 0.365374 9 C 0.351917 -0.038445 -0.043985 -0.041028 -0.002108 -0.001593 10 H -0.038445 0.005349 -0.004589 -0.002063 0.004042 0.000082 11 H -0.043985 -0.004589 0.006297 0.000499 -0.000168 0.001650 12 C -0.041028 -0.002063 0.000499 0.003959 0.000030 -0.000045 13 H -0.002108 0.004042 -0.000168 0.000030 0.000006 0.000000 14 C -0.001593 0.000082 0.001650 -0.000045 0.000000 -0.000001 15 H 0.000191 0.000020 0.000066 -0.000008 0.000000 0.000000 16 H -0.000103 0.000005 -0.000051 0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.012403 0.004904 0.351917 -0.038445 -0.043985 -0.041028 2 H 0.007084 0.000054 -0.038445 0.005349 -0.004589 -0.002063 3 H 0.000154 -0.000207 -0.043985 -0.004589 0.006297 0.000499 4 C -0.035268 -0.024692 -0.041028 -0.002063 0.000499 0.003959 5 H 0.006120 -0.008206 -0.002108 0.004042 -0.000168 0.000030 6 C 0.368720 0.365374 -0.001593 0.000082 0.001650 -0.000045 7 H 0.574892 -0.043779 0.000191 0.000020 0.000066 -0.000008 8 H -0.043779 0.568448 -0.000103 0.000005 -0.000051 0.000002 9 C 0.000191 -0.000103 5.054558 0.367800 0.363115 0.388348 10 H 0.000020 0.000005 0.367800 0.597679 -0.035501 -0.037928 11 H 0.000066 -0.000051 0.363115 -0.035501 0.596247 -0.032398 12 C -0.000008 0.000002 0.388348 -0.037928 -0.032398 4.770343 13 H 0.000000 0.000000 -0.056903 0.005399 -0.001956 0.367101 14 C 0.000000 0.000000 -0.032353 -0.006768 0.000818 0.685003 15 H 0.000000 0.000000 -0.012403 0.007084 0.000154 -0.035268 16 H 0.000000 0.000000 0.004904 0.000054 -0.000207 -0.024692 13 14 15 16 1 C -0.002108 -0.001593 0.000191 -0.000103 2 H 0.004042 0.000082 0.000020 0.000005 3 H -0.000168 0.001650 0.000066 -0.000051 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C 0.000000 -0.000001 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.056903 -0.032353 -0.012403 0.004904 10 H 0.005399 -0.006768 0.007084 0.000054 11 H -0.001956 0.000818 0.000154 -0.000207 12 C 0.367101 0.685003 -0.035268 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008206 14 C -0.047491 5.007047 0.368720 0.365374 15 H 0.006120 0.368720 0.574892 -0.043779 16 H -0.008206 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301911 2 H 0.137778 3 H 0.150011 4 C -0.041856 5 H 0.123962 6 C -0.340444 7 H 0.134211 8 H 0.138250 9 C -0.301911 10 H 0.137778 11 H 0.150011 12 C -0.041856 13 H 0.123962 14 C -0.340444 15 H 0.134211 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C 0.082106 6 C -0.067983 9 C -0.014122 12 C 0.082106 14 C -0.067983 Electronic spatial extent (au): = 926.3075 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= -37.1758 YY= -36.6749 ZZ= -40.8674 XY= 1.0799 XZ= -0.8514 YZ= 0.0041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0636 YY= 1.5645 ZZ= -2.6281 XY= 1.0799 XZ= -0.8514 YZ= 0.0041 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= -405.0736 YYYY= -418.1423 ZZZZ= -452.7620 XXXY= 161.0791 XXXZ= 148.9741 YYYX= 151.7538 YYYZ= -151.0017 ZZZX= 173.5398 ZZZY= -183.5153 XXYY= -137.9579 XXZZ= -129.0606 YYZZ= -142.8211 XXYZ= -48.1355 YYXZ= 44.7957 ZZXY= 51.7477 N-N= 2.114834645944D+02 E-N=-9.649334874452D+02 KE= 2.322230594640D+02 Symmetry AG KE= 1.176805908325D+02 Symmetry AU KE= 1.145424686314D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C6H10|AWP13|24-Nov -2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafin e||anti2_optimisation||0,1|C,-0.1763850063,0.0486097589,0.752148392|H, -0.9174817693,-0.7202988796,1.007291184|H,0.7288651088,-0.1812453558,1 .3327169045|C,-0.6980054144,1.4054559637,1.1387813792|H,-0.0137049795, 2.2404097993,0.9751899219|C,-1.9094168889,1.6514829215,1.6389643117|H, -2.6266390281,0.8525050846,1.818044713|H,-2.231560061,2.6578046233,1.8 934545727|C,0.1763850063,-0.0486097589,-0.752148392|H,0.9174817693,0.7 202988796,-1.007291184|H,-0.7288651088,0.1812453558,-1.3327169045|C,0. 6980054144,-1.4054559637,-1.1387813792|H,0.0137049795,-2.2404097993,-0 .9751899219|C,1.9094168889,-1.6514829215,-1.6389643117|H,2.6266390281, -0.8525050846,-1.818044713|H,2.231560061,-2.6578046233,-1.8934545727|| Version=EM64W-G09RevD.01|State=1-AG|HF=-234.61171|RMSD=7.518e-009|RMSF =1.238e-005|Dipole=0.,0.,0.|Quadrupole=0.7907262,1.1631683,-1.9538945, 0.802886,-0.6330066,0.0030355|PG=CI [X(C6H10)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:39:45 2015.