Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54392 -0.16925 0.52804 H -0.20983 0.19907 1.49299 H -0.64938 -1.24616 0.60418 C 0.54392 0.16925 -0.52804 H 0.20983 -0.19907 -1.49299 H 0.64938 1.24616 -0.60418 C 1.87016 -0.45426 -0.16873 H 1.89032 -1.531 -0.1641 C -1.87016 0.45426 0.16873 H -1.89032 1.531 0.1641 C -2.95608 -0.21907 -0.14681 H -2.9745 -1.29355 -0.15401 H -3.87277 0.27417 -0.4086 C 2.95608 0.21907 0.14681 H 2.9745 1.29355 0.15401 H 3.87277 -0.27417 0.4086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,4) 1.5535 estimate D2E/DX2 ! ! R4 R(1,9) 1.5089 estimate D2E/DX2 ! ! R5 R(4,5) 1.0855 estimate D2E/DX2 ! ! R6 R(4,6) 1.0847 estimate D2E/DX2 ! ! R7 R(4,7) 1.5089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,14) 1.3161 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,11) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7207 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3523 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9972 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3979 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9679 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3193 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3523 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3979 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3193 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.7207 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9972 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9679 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5067 estimate D2E/DX2 ! ! A14 A(4,7,14) 124.8126 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.6726 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5067 estimate D2E/DX2 ! ! A17 A(1,9,11) 124.8126 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.6726 estimate D2E/DX2 ! ! A19 A(9,11,12) 121.8214 estimate D2E/DX2 ! ! A20 A(9,11,13) 121.8724 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.306 estimate D2E/DX2 ! ! A22 A(7,14,15) 121.8214 estimate D2E/DX2 ! ! A23 A(7,14,16) 121.8724 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.306 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -62.8195 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.9202 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 62.8195 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.2603 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -58.9202 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 58.2603 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 55.7836 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -125.2605 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 174.2632 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -6.7808 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -64.3289 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 114.6271 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 64.3289 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -114.6271 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -55.7836 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 125.2605 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -174.2632 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 6.7808 estimate D2E/DX2 ! ! D22 D(4,7,14,15) -1.0452 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.1189 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9607 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.2034 estimate D2E/DX2 ! ! D26 D(1,9,11,12) 1.0452 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -179.1189 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9607 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.2034 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 -0.543916 -0.169249 0.528041 2 1 0 -0.209831 0.199071 1.492994 3 1 0 -0.649383 -1.246162 0.604177 4 6 0 0.543916 0.169249 -0.528041 5 1 0 0.209831 -0.199071 -1.492994 6 1 0 0.649383 1.246162 -0.604177 7 6 0 1.870163 -0.454263 -0.168726 8 1 0 1.890319 -1.531001 -0.164103 9 6 0 -1.870163 0.454263 0.168726 10 1 0 -1.890319 1.531001 0.164103 11 6 0 -2.956081 -0.219072 -0.146806 12 1 0 -2.974503 -1.293547 -0.154015 13 1 0 -3.872773 0.274166 -0.408597 14 6 0 2.956081 0.219072 0.146806 15 1 0 2.974503 1.293547 0.154015 16 1 0 3.872773 -0.274166 0.408597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.084740 1.752683 0.000000 4 C 1.553469 2.157221 2.170084 0.000000 5 H 2.157221 3.041506 2.496553 1.085545 0.000000 6 H 2.170084 2.496553 3.059181 1.084740 1.752683 7 C 2.528734 2.741265 2.751835 1.508909 2.139045 8 H 2.873835 3.185867 2.668609 2.199114 2.522703 9 C 1.508909 2.139045 2.138075 2.528734 2.741265 10 H 2.199114 2.522703 3.073470 2.873835 3.185867 11 C 2.505283 3.225784 2.634339 3.542049 3.440293 12 H 2.763513 3.547388 2.446075 3.828699 3.623634 13 H 3.486431 4.127812 3.705044 4.419549 4.250591 14 C 3.542049 3.440293 3.918606 2.505283 3.225784 15 H 3.828699 3.623634 4.448069 2.763513 3.547388 16 H 4.419549 4.250591 4.629571 3.486431 4.127812 6 7 8 9 10 6 H 0.000000 7 C 2.138075 0.000000 8 H 3.073470 1.076936 0.000000 9 C 2.751835 3.863850 4.265358 0.000000 10 H 2.668609 4.265358 4.876146 1.076936 0.000000 11 C 3.918606 4.832022 5.020862 1.316115 2.072503 12 H 4.448069 4.916849 4.870624 2.092503 3.042158 13 H 4.629571 5.793916 6.044141 2.091933 2.416142 14 C 2.634339 1.316115 2.072503 4.832022 5.020862 15 H 2.446075 2.092503 3.042158 4.916849 4.870624 16 H 3.705044 2.091933 2.416142 5.793916 6.044141 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073379 1.824671 0.000000 14 C 5.935642 6.127833 6.851625 0.000000 15 H 6.127833 6.494507 6.945564 1.074657 0.000000 16 H 6.851625 6.945564 7.807814 1.073379 1.824671 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 -0.543916 -0.169249 0.528041 2 1 0 -0.209831 0.199071 1.492994 3 1 0 -0.649383 -1.246162 0.604177 4 6 0 0.543916 0.169249 -0.528041 5 1 0 0.209831 -0.199071 -1.492994 6 1 0 0.649383 1.246162 -0.604177 7 6 0 1.870163 -0.454263 -0.168726 8 1 0 1.890319 -1.531001 -0.164103 9 6 0 -1.870163 0.454263 0.168726 10 1 0 -1.890319 1.531001 0.164103 11 6 0 -2.956081 -0.219072 -0.146806 12 1 0 -2.974503 -1.293547 -0.154015 13 1 0 -3.872773 0.274166 -0.408597 14 6 0 2.956081 0.219072 0.146806 15 1 0 2.974503 1.293547 0.154015 16 1 0 3.872773 -0.274166 0.408597 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8955147 1.3639602 1.3468091 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 213.0900652877 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) = -234.609545827 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18347 -10.18329 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81011 -0.77125 -0.71174 -0.63160 Alpha occ. eigenvalues -- -0.55832 -0.54965 -0.47882 -0.46001 -0.44101 Alpha occ. eigenvalues -- -0.40208 -0.40156 -0.38035 -0.35146 -0.34133 Alpha occ. eigenvalues -- -0.32618 -0.26176 -0.24776 Alpha virt. eigenvalues -- 0.02332 0.03339 0.11078 0.11820 0.13259 Alpha virt. eigenvalues -- 0.15106 0.15613 0.16312 0.19169 0.19231 Alpha virt. eigenvalues -- 0.19682 0.20899 0.24074 0.29670 0.31584 Alpha virt. eigenvalues -- 0.37760 0.38181 0.48660 0.50990 0.53041 Alpha virt. eigenvalues -- 0.53212 0.54910 0.58107 0.60411 0.60612 Alpha virt. eigenvalues -- 0.65291 0.67155 0.68472 0.69633 0.70091 Alpha virt. eigenvalues -- 0.75211 0.76897 0.79558 0.84318 0.85747 Alpha virt. eigenvalues -- 0.87445 0.88796 0.90956 0.91334 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97903 1.00199 1.11371 Alpha virt. eigenvalues -- 1.18442 1.19741 1.31239 1.32512 1.34815 Alpha virt. eigenvalues -- 1.37426 1.47143 1.49151 1.60018 1.61911 Alpha virt. eigenvalues -- 1.68274 1.71868 1.75968 1.84537 1.91068 Alpha virt. eigenvalues -- 1.92656 1.95261 2.00590 2.00715 2.02946 Alpha virt. eigenvalues -- 2.10831 2.14537 2.21392 2.25223 2.26389 Alpha virt. eigenvalues -- 2.37021 2.38071 2.43406 2.47887 2.51567 Alpha virt. eigenvalues -- 2.61138 2.64056 2.79166 2.80640 2.87305 Alpha virt. eigenvalues -- 2.94868 4.11918 4.14384 4.18998 4.33374 Alpha virt. eigenvalues -- 4.40029 4.51773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051728 0.364695 0.369313 0.355003 -0.043062 -0.038269 2 H 0.364695 0.591985 -0.035789 -0.043062 0.006367 -0.004704 3 H 0.369313 -0.035789 0.594815 -0.038269 -0.004704 0.005529 4 C 0.355003 -0.043062 -0.038269 5.051728 0.364695 0.369313 5 H -0.043062 0.006367 -0.004704 0.364695 0.591985 -0.035789 6 H -0.038269 -0.004704 0.005529 0.369313 -0.035789 0.594815 7 C -0.043183 0.000368 -0.002156 0.389198 -0.031292 -0.037337 8 H -0.001884 -0.000184 0.003948 -0.057381 -0.002384 0.005549 9 C 0.389198 -0.031292 -0.037337 -0.043183 0.000368 -0.002156 10 H -0.057381 -0.002384 0.005549 -0.001884 -0.000184 0.003948 11 C -0.032588 0.001493 -0.007219 -0.002438 0.002030 0.000078 12 H -0.013610 0.000173 0.007239 0.000234 0.000101 0.000025 13 H 0.005339 -0.000224 0.000047 -0.000113 -0.000066 0.000005 14 C -0.002438 0.002030 0.000078 -0.032588 0.001493 -0.007219 15 H 0.000234 0.000101 0.000025 -0.013610 0.000173 0.007239 16 H -0.000113 -0.000066 0.000005 0.005339 -0.000224 0.000047 7 8 9 10 11 12 1 C -0.043183 -0.001884 0.389198 -0.057381 -0.032588 -0.013610 2 H 0.000368 -0.000184 -0.031292 -0.002384 0.001493 0.000173 3 H -0.002156 0.003948 -0.037337 0.005549 -0.007219 0.007239 4 C 0.389198 -0.057381 -0.043183 -0.001884 -0.002438 0.000234 5 H -0.031292 -0.002384 0.000368 -0.000184 0.002030 0.000101 6 H -0.037337 0.005549 -0.002156 0.003948 0.000078 0.000025 7 C 4.758285 0.368944 0.004243 0.000007 -0.000024 -0.000013 8 H 0.368944 0.610597 0.000007 0.000006 0.000001 0.000000 9 C 0.004243 0.000007 4.758285 0.368944 0.696108 -0.035498 10 H 0.000007 0.000006 0.368944 0.610597 -0.049101 0.006653 11 C -0.000024 0.000001 0.696108 -0.049101 4.993768 0.370517 12 H -0.000013 0.000000 -0.035498 0.006653 0.370517 0.575973 13 H 0.000002 0.000000 -0.024935 -0.008988 0.366702 -0.045753 14 C 0.696108 -0.049101 -0.000024 0.000001 -0.000002 0.000000 15 H -0.035498 0.006653 -0.000013 0.000000 0.000000 0.000000 16 H -0.024935 -0.008988 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.005339 -0.002438 0.000234 -0.000113 2 H -0.000224 0.002030 0.000101 -0.000066 3 H 0.000047 0.000078 0.000025 0.000005 4 C -0.000113 -0.032588 -0.013610 0.005339 5 H -0.000066 0.001493 0.000173 -0.000224 6 H 0.000005 -0.007219 0.007239 0.000047 7 C 0.000002 0.696108 -0.035498 -0.024935 8 H 0.000000 -0.049101 0.006653 -0.008988 9 C -0.024935 -0.000024 -0.000013 0.000002 10 H -0.008988 0.000001 0.000000 0.000000 11 C 0.366702 -0.000002 0.000000 0.000000 12 H -0.045753 0.000000 0.000000 0.000000 13 H 0.570548 0.000000 0.000000 0.000000 14 C 0.000000 4.993768 0.370517 0.366702 15 H 0.000000 0.370517 0.575973 -0.045753 16 H 0.000000 0.366702 -0.045753 0.570548 Mulliken charges: 1 1 C -0.302983 2 H 0.150492 3 H 0.138925 4 C -0.302983 5 H 0.150492 6 H 0.138925 7 C -0.042718 8 H 0.124217 9 C -0.042718 10 H 0.124217 11 C -0.339325 12 H 0.133957 13 H 0.137436 14 C -0.339325 15 H 0.133957 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013567 4 C -0.013567 7 C 0.081499 9 C 0.081499 11 C -0.067932 14 C -0.067932 Electronic spatial extent (au): = 908.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4366 YY= -35.6272 ZZ= -40.3308 XY= -0.1191 XZ= 1.2098 YZ= 0.2587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3050 YY= 2.5043 ZZ= -2.1993 XY= -0.1191 XZ= 1.2098 YZ= 0.2587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.8555 YYYY= -98.7732 ZZZZ= -86.3911 XXXY= -6.2909 XXXZ= 27.7975 YYYX= 0.9398 YYYZ= 0.2253 ZZZX= -0.1629 ZZZY= 1.1492 XXYY= -182.6249 XXZZ= -209.6378 YYZZ= -33.1708 XXYZ= -1.1735 YYXZ= 0.2463 ZZXY= -0.1603 N-N= 2.130900652877D+02 E-N=-9.683802914333D+02 KE= 2.325005268168D+02 Symmetry AG KE= 1.178136384432D+02 Symmetry AU KE= 1.146868883736D+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 -0.003485912 0.008542756 -0.012787253 2 1 0.002820861 0.002133065 0.007723531 3 1 -0.000982177 -0.008117863 0.001401661 4 6 0.003485912 -0.008542756 0.012787253 5 1 -0.002820861 -0.002133065 -0.007723531 6 1 0.000982177 0.008117863 -0.001401661 7 6 -0.019033322 0.001541080 -0.007222259 8 1 0.000417496 -0.010236704 0.000297108 9 6 0.019033322 -0.001541080 0.007222259 10 1 -0.000417496 0.010236704 -0.000297108 11 6 -0.010371580 -0.004778197 -0.002975524 12 1 -0.000147353 -0.010010245 0.000062110 13 1 -0.008647840 0.004424369 -0.002558589 14 6 0.010371580 0.004778197 0.002975524 15 1 0.000147353 0.010010245 -0.000062110 16 1 0.008647840 -0.004424369 0.002558589 ------------------------------------------------------------------- Cartesian Forces: Max 0.019033322 RMS 0.007222306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022428587 RMS 0.005337356 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 0.04209 Eigenvalues --- 0.04209 0.05450 0.05450 0.09087 0.09087 Eigenvalues --- 0.12672 0.12672 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27358 0.31460 0.31460 Eigenvalues --- 0.35333 0.35333 0.35428 0.35428 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36806 0.36806 Eigenvalues --- 0.62909 0.62909 RFO step: Lambda=-4.27638002D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382071 RMS(Int)= 0.00009080 Iteration 2 RMS(Cart)= 0.00009502 RMS(Int)= 0.00001816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001816 ClnCor: largest displacement from symmetrization is 9.45D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00846 0.00000 0.02365 0.02365 2.07503 R2 2.04986 0.00825 0.00000 0.02302 0.02302 2.07288 R3 2.93563 -0.00016 0.00000 -0.00056 -0.00056 2.93507 R4 2.85143 -0.00055 0.00000 -0.00173 -0.00173 2.84970 R5 2.05138 0.00846 0.00000 0.02365 0.02365 2.07503 R6 2.04986 0.00825 0.00000 0.02302 0.02302 2.07288 R7 2.85143 -0.00055 0.00000 -0.00173 -0.00173 2.84970 R8 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R9 2.48710 0.02243 0.00000 0.03541 0.03541 2.52251 R10 2.03511 0.01024 0.00000 0.02784 0.02784 2.06295 R11 2.48710 0.02243 0.00000 0.03541 0.03541 2.52251 R12 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R13 2.02839 0.01004 0.00000 0.02697 0.02697 2.05536 R14 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R15 2.02839 0.01004 0.00000 0.02697 0.02697 2.05536 A1 1.88008 -0.00006 0.00000 -0.00964 -0.00966 1.87042 A2 1.89110 -0.00109 0.00000 -0.00519 -0.00521 1.88590 A3 1.91981 -0.00059 0.00000 -0.00098 -0.00099 1.91883 A4 1.90935 -0.00026 0.00000 0.00243 0.00241 1.91176 A5 1.91930 -0.00121 0.00000 -0.00414 -0.00421 1.91509 A6 1.94289 0.00311 0.00000 0.01666 0.01663 1.95952 A7 1.89110 -0.00109 0.00000 -0.00519 -0.00521 1.88590 A8 1.90935 -0.00026 0.00000 0.00243 0.00241 1.91176 A9 1.94289 0.00311 0.00000 0.01666 0.01663 1.95952 A10 1.88008 -0.00006 0.00000 -0.00964 -0.00966 1.87042 A11 1.91981 -0.00059 0.00000 -0.00098 -0.00099 1.91883 A12 1.91930 -0.00121 0.00000 -0.00414 -0.00421 1.91509 A13 2.01597 -0.00050 0.00000 -0.00179 -0.00179 2.01419 A14 2.17839 0.00158 0.00000 0.00704 0.00704 2.18543 A15 2.08868 -0.00108 0.00000 -0.00530 -0.00530 2.08338 A16 2.01597 -0.00050 0.00000 -0.00179 -0.00179 2.01419 A17 2.17839 0.00158 0.00000 0.00704 0.00704 2.18543 A18 2.08868 -0.00108 0.00000 -0.00530 -0.00530 2.08338 A19 2.12619 -0.00023 0.00000 -0.00137 -0.00137 2.12481 A20 2.12707 0.00033 0.00000 0.00201 0.00201 2.12909 A21 2.02992 -0.00011 0.00000 -0.00064 -0.00064 2.02928 A22 2.12619 -0.00023 0.00000 -0.00137 -0.00137 2.12481 A23 2.12707 0.00033 0.00000 0.00201 0.00201 2.12909 A24 2.02992 -0.00011 0.00000 -0.00064 -0.00064 2.02928 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.09641 -0.00083 0.00000 -0.01312 -0.01314 -1.10954 D3 1.02835 -0.00048 0.00000 -0.00575 -0.00573 1.02262 D4 1.09641 0.00083 0.00000 0.01312 0.01314 1.10954 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.01683 0.00035 0.00000 0.00737 0.00741 -1.00943 D7 -1.02835 0.00048 0.00000 0.00575 0.00573 -1.02262 D8 1.01683 -0.00035 0.00000 -0.00737 -0.00741 1.00943 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.97361 0.00062 0.00000 0.01868 0.01868 0.99229 D11 -2.18621 0.00056 0.00000 0.01591 0.01591 -2.17030 D12 3.04147 -0.00055 0.00000 0.00372 0.00373 3.04520 D13 -0.11835 -0.00061 0.00000 0.00095 0.00096 -0.11738 D14 -1.12275 0.00037 0.00000 0.01505 0.01504 -1.10771 D15 2.00062 0.00031 0.00000 0.01228 0.01227 2.01289 D16 1.12275 -0.00037 0.00000 -0.01505 -0.01504 1.10771 D17 -2.00062 -0.00031 0.00000 -0.01228 -0.01227 -2.01289 D18 -0.97361 -0.00062 0.00000 -0.01868 -0.01868 -0.99229 D19 2.18621 -0.00056 0.00000 -0.01591 -0.01591 2.17030 D20 -3.04147 0.00055 0.00000 -0.00372 -0.00373 -3.04520 D21 0.11835 0.00061 0.00000 -0.00095 -0.00096 0.11738 D22 -0.01824 -0.00013 0.00000 -0.00422 -0.00422 -0.02246 D23 3.12621 -0.00010 0.00000 -0.00343 -0.00343 3.12278 D24 -3.14091 -0.00007 0.00000 -0.00139 -0.00139 3.14089 D25 0.00355 -0.00005 0.00000 -0.00060 -0.00060 0.00295 D26 0.01824 0.00013 0.00000 0.00422 0.00422 0.02246 D27 -3.12621 0.00010 0.00000 0.00343 0.00343 -3.12278 D28 3.14091 0.00007 0.00000 0.00139 0.00139 -3.14089 D29 -0.00355 0.00005 0.00000 0.00060 0.00060 -0.00295 Item Value Threshold Converged? Maximum Force 0.022429 0.000450 NO RMS Force 0.005337 0.000300 NO Maximum Displacement 0.078440 0.001800 NO RMS Displacement 0.023782 0.001200 NO Predicted change in Energy=-2.165578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551380 -0.168689 0.520201 2 1 0 -0.216770 0.194903 1.500799 3 1 0 -0.660923 -1.257302 0.598668 4 6 0 0.551380 0.168689 -0.520201 5 1 0 0.216770 -0.194903 -1.500799 6 1 0 0.660923 1.257302 -0.598668 7 6 0 1.879421 -0.452386 -0.167182 8 1 0 1.898231 -1.543850 -0.157614 9 6 0 -1.879421 0.452386 0.167182 10 1 0 -1.898231 1.543850 0.157614 11 6 0 -2.986713 -0.224214 -0.145794 12 1 0 -3.011515 -1.312875 -0.147988 13 1 0 -3.914282 0.278959 -0.409265 14 6 0 2.986713 0.224214 0.145794 15 1 0 3.011515 1.312875 0.147988 16 1 0 3.914282 -0.278959 0.409265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098060 0.000000 3 H 1.096921 1.766355 0.000000 4 C 1.553171 2.162216 2.180595 0.000000 5 H 2.162216 3.057694 2.511333 1.098060 0.000000 6 H 2.180595 2.511333 3.082876 1.096921 1.766355 7 C 2.542002 2.755931 2.772682 1.507995 2.146914 8 H 2.889827 3.201066 2.683904 2.208680 2.539905 9 C 1.507995 2.146914 2.143350 2.542002 2.755931 10 H 2.208680 2.539905 3.093851 2.889827 3.201066 11 C 2.525366 3.249540 2.651564 3.579477 3.478390 12 H 2.794262 3.578057 2.466954 3.876570 3.674477 13 H 3.517585 4.162572 3.736358 4.468401 4.299021 14 C 3.579477 3.478390 3.962983 2.525366 3.249540 15 H 3.876570 3.674477 4.505077 2.794262 3.578057 16 H 4.468401 4.299021 4.682470 3.517585 4.162572 6 7 8 9 10 6 H 0.000000 7 C 2.143350 0.000000 8 H 3.093851 1.091669 0.000000 9 C 2.772682 3.880632 4.284986 0.000000 10 H 2.683904 4.284986 4.903712 1.091669 0.000000 11 C 3.962983 4.871527 5.060065 1.334854 2.098309 12 H 4.505077 4.966091 4.915185 2.120640 3.081180 13 H 4.682470 5.844696 6.096825 2.122033 2.446582 14 C 2.651564 1.334854 2.098309 4.871527 5.060065 15 H 2.466954 2.120640 3.081180 4.966091 4.915185 16 H 3.736358 2.122033 2.446582 5.844696 6.096825 11 12 13 14 15 11 C 0.000000 12 H 1.088945 0.000000 13 H 1.087651 1.848564 0.000000 14 C 5.997326 6.199007 6.923497 0.000000 15 H 6.199007 6.577161 7.024683 1.088945 0.000000 16 H 6.923497 7.024683 7.890987 1.087651 1.848564 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 -0.551380 -0.168689 0.520201 2 1 0 -0.216770 0.194903 1.500799 3 1 0 -0.660923 -1.257302 0.598668 4 6 0 0.551380 0.168689 -0.520201 5 1 0 0.216770 -0.194903 -1.500799 6 1 0 0.660923 1.257302 -0.598668 7 6 0 1.879421 -0.452386 -0.167182 8 1 0 1.898231 -1.543850 -0.157614 9 6 0 -1.879421 0.452386 0.167182 10 1 0 -1.898231 1.543850 0.157614 11 6 0 -2.986713 -0.224214 -0.145794 12 1 0 -3.011515 -1.312875 -0.147988 13 1 0 -3.914282 0.278959 -0.409265 14 6 0 2.986713 0.224214 0.145794 15 1 0 3.011515 1.312875 0.147988 16 1 0 3.914282 -0.278959 0.409265 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8636449 1.3407969 1.3227015 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 211.4171153220 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000119 -0.000328 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) = -234.611617060 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000983568 0.001747784 -0.003037338 2 1 -0.000056800 -0.000277364 0.000794651 3 1 0.000180877 -0.000444050 0.000383235 4 6 0.000983568 -0.001747784 0.003037338 5 1 0.000056800 0.000277364 -0.000794651 6 1 -0.000180877 0.000444050 -0.000383235 7 6 -0.000934637 0.001799863 -0.000349659 8 1 0.000664563 -0.000002015 0.000382691 9 6 0.000934637 -0.001799863 0.000349659 10 1 -0.000664563 0.000002015 -0.000382691 11 6 0.000553722 0.000959629 0.000253720 12 1 0.000348674 0.000287190 0.000038415 13 1 0.000526816 0.000038026 0.000314402 14 6 -0.000553722 -0.000959629 -0.000253720 15 1 -0.000348674 -0.000287190 -0.000038415 16 1 -0.000526816 -0.000038026 -0.000314402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037338 RMS 0.000936185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001978963 RMS 0.000584596 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=-2.17D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3867D-01 Trust test= 9.56D-01 RLast= 1.13D-01 DXMaxT set to 3.39D-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 0.03201 0.04089 Eigenvalues --- 0.04090 0.05359 0.05418 0.09239 0.09251 Eigenvalues --- 0.12786 0.12804 0.15915 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21829 0.21956 Eigenvalues --- 0.22001 0.22005 0.27244 0.30864 0.31460 Eigenvalues --- 0.34853 0.35333 0.35396 0.35428 0.36367 Eigenvalues --- 0.36371 0.36648 0.36699 0.36806 0.37728 Eigenvalues --- 0.62909 0.67150 RFO step: Lambda=-1.01089532D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01708. Iteration 1 RMS(Cart)= 0.00902923 RMS(Int)= 0.00003555 Iteration 2 RMS(Cart)= 0.00004855 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 ClnCor: largest displacement from symmetrization is 3.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 0.00060 -0.00040 0.00256 0.00216 2.07719 R2 2.07288 0.00045 -0.00039 0.00212 0.00172 2.07460 R3 2.93507 -0.00157 0.00001 -0.00566 -0.00565 2.92942 R4 2.84970 -0.00184 0.00003 -0.00582 -0.00579 2.84391 R5 2.07503 0.00060 -0.00040 0.00256 0.00216 2.07719 R6 2.07288 0.00045 -0.00039 0.00212 0.00172 2.07460 R7 2.84970 -0.00184 0.00003 -0.00582 -0.00579 2.84391 R8 2.06295 0.00002 -0.00048 0.00110 0.00062 2.06358 R9 2.52251 -0.00198 -0.00060 -0.00175 -0.00235 2.52016 R10 2.06295 0.00002 -0.00048 0.00110 0.00062 2.06358 R11 2.52251 -0.00198 -0.00060 -0.00175 -0.00235 2.52016 R12 2.05781 -0.00030 -0.00046 0.00023 -0.00023 2.05757 R13 2.05536 -0.00051 -0.00046 -0.00034 -0.00080 2.05456 R14 2.05781 -0.00030 -0.00046 0.00023 -0.00023 2.05757 R15 2.05536 -0.00051 -0.00046 -0.00034 -0.00080 2.05456 A1 1.87042 -0.00025 0.00016 -0.00552 -0.00535 1.86507 A2 1.88590 0.00014 0.00009 0.00131 0.00140 1.88730 A3 1.91883 -0.00022 0.00002 -0.00123 -0.00122 1.91761 A4 1.91176 -0.00009 -0.00004 0.00039 0.00035 1.91211 A5 1.91509 0.00002 0.00007 0.00113 0.00120 1.91630 A6 1.95952 0.00038 -0.00028 0.00347 0.00318 1.96270 A7 1.88590 0.00014 0.00009 0.00131 0.00140 1.88730 A8 1.91176 -0.00009 -0.00004 0.00039 0.00035 1.91211 A9 1.95952 0.00038 -0.00028 0.00347 0.00318 1.96270 A10 1.87042 -0.00025 0.00016 -0.00552 -0.00535 1.86507 A11 1.91883 -0.00022 0.00002 -0.00123 -0.00122 1.91761 A12 1.91509 0.00002 0.00007 0.00113 0.00120 1.91630 A13 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A14 2.18543 0.00000 -0.00012 0.00029 0.00017 2.18560 A15 2.08338 -0.00077 0.00009 -0.00487 -0.00478 2.07859 A16 2.01419 0.00076 0.00003 0.00464 0.00467 2.01886 A17 2.18543 0.00000 -0.00012 0.00029 0.00017 2.18560 A18 2.08338 -0.00077 0.00009 -0.00487 -0.00478 2.07859 A19 2.12481 -0.00026 0.00002 -0.00162 -0.00160 2.12321 A20 2.12909 -0.00019 -0.00003 -0.00109 -0.00112 2.12797 A21 2.02928 0.00044 0.00001 0.00270 0.00271 2.03199 A22 2.12481 -0.00026 0.00002 -0.00162 -0.00160 2.12321 A23 2.12909 -0.00019 -0.00003 -0.00109 -0.00112 2.12797 A24 2.02928 0.00044 0.00001 0.00270 0.00271 2.03199 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.10954 -0.00027 0.00022 -0.00562 -0.00540 -1.11494 D3 1.02262 -0.00005 0.00010 -0.00155 -0.00145 1.02117 D4 1.10954 0.00027 -0.00022 0.00562 0.00540 1.11494 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00943 0.00022 -0.00013 0.00407 0.00395 -1.00548 D7 -1.02262 0.00005 -0.00010 0.00155 0.00145 -1.02117 D8 1.00943 -0.00022 0.00013 -0.00407 -0.00395 1.00548 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.99229 0.00031 -0.00032 0.01778 0.01746 1.00974 D11 -2.17030 0.00036 -0.00027 0.02105 0.02078 -2.14951 D12 3.04520 -0.00011 -0.00006 0.01100 0.01094 3.05614 D13 -0.11738 -0.00006 -0.00002 0.01428 0.01426 -0.10312 D14 -1.10771 0.00004 -0.00026 0.01467 0.01441 -1.09330 D15 2.01289 0.00010 -0.00021 0.01794 0.01774 2.03063 D16 1.10771 -0.00004 0.00026 -0.01467 -0.01441 1.09330 D17 -2.01289 -0.00010 0.00021 -0.01794 -0.01774 -2.03063 D18 -0.99229 -0.00031 0.00032 -0.01778 -0.01746 -1.00974 D19 2.17030 -0.00036 0.00027 -0.02105 -0.02078 2.14951 D20 -3.04520 0.00011 0.00006 -0.01100 -0.01094 -3.05614 D21 0.11738 0.00006 0.00002 -0.01428 -0.01426 0.10312 D22 -0.02246 0.00009 0.00007 0.00317 0.00323 -0.01923 D23 3.12278 0.00018 0.00006 0.00594 0.00600 3.12878 D24 3.14089 0.00001 0.00002 -0.00034 -0.00031 3.14058 D25 0.00295 0.00010 0.00001 0.00244 0.00246 0.00541 D26 0.02246 -0.00009 -0.00007 -0.00317 -0.00323 0.01923 D27 -3.12278 -0.00018 -0.00006 -0.00594 -0.00600 -3.12878 D28 -3.14089 -0.00001 -0.00002 0.00034 0.00031 -3.14058 D29 -0.00295 -0.00010 -0.00001 -0.00244 -0.00246 -0.00541 Item Value Threshold Converged? Maximum Force 0.001979 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.025881 0.001800 NO RMS Displacement 0.009030 0.001200 NO Predicted change in Energy=-5.204015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.554074 -0.171138 0.514276 2 1 0 -0.226218 0.184281 1.501410 3 1 0 -0.662816 -1.261064 0.588248 4 6 0 0.554074 0.171138 -0.514276 5 1 0 0.226218 -0.184281 -1.501410 6 1 0 0.662816 1.261064 -0.588248 7 6 0 1.878296 -0.450352 -0.160716 8 1 0 1.899095 -1.542022 -0.143918 9 6 0 -1.878296 0.450352 0.160716 10 1 0 -1.899095 1.542022 0.143918 11 6 0 -2.987948 -0.224130 -0.143028 12 1 0 -3.014244 -1.312625 -0.138468 13 1 0 -3.915036 0.281160 -0.402364 14 6 0 2.987948 0.224130 0.143028 15 1 0 3.014244 1.312625 0.138468 16 1 0 3.915036 -0.281160 0.402364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099202 0.000000 3 H 1.097832 1.764513 0.000000 4 C 1.550182 2.161486 2.178895 0.000000 5 H 2.161486 3.058997 2.513267 1.099202 0.000000 6 H 2.178895 2.513267 3.082624 1.097832 1.764513 7 C 2.539685 2.755794 2.770461 1.504932 2.144206 8 H 2.886275 3.194399 2.679253 2.209336 2.546520 9 C 1.504932 2.144206 2.142223 2.539685 2.755794 10 H 2.209336 2.546520 3.095659 2.886275 3.194399 11 C 2.521626 3.240081 2.648817 3.583292 3.489649 12 H 2.789534 3.564129 2.461703 3.882740 3.692067 13 H 3.512957 4.152243 3.733189 4.471864 4.309817 14 C 3.583292 3.489649 3.966371 2.521626 3.240081 15 H 3.882740 3.692067 4.510759 2.789534 3.564129 16 H 4.471864 4.309817 4.685242 3.512957 4.152243 6 7 8 9 10 6 H 0.000000 7 C 2.142223 0.000000 8 H 3.095659 1.091997 0.000000 9 C 2.770461 3.876412 4.281477 0.000000 10 H 2.679253 4.281477 4.901064 1.091997 0.000000 11 C 3.966371 4.871531 5.061623 1.333609 2.094572 12 H 4.510759 4.967993 4.918694 2.118484 3.077711 13 H 4.685242 5.844331 6.098763 2.119904 2.439716 14 C 2.648817 1.333609 2.094572 4.871531 5.061623 15 H 2.461703 2.118484 3.077711 4.967993 4.918694 16 H 3.733189 2.119904 2.439716 5.844331 6.098763 11 12 13 14 15 11 C 0.000000 12 H 1.088821 0.000000 13 H 1.087229 1.849653 0.000000 14 C 5.999507 6.202189 6.924730 0.000000 15 H 6.202189 6.581131 7.026474 1.088821 0.000000 16 H 6.924730 7.026474 7.891376 1.087229 1.849653 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 -0.554074 -0.171138 0.514276 2 1 0 -0.226218 0.184281 1.501410 3 1 0 -0.662816 -1.261064 0.588248 4 6 0 0.554074 0.171138 -0.514276 5 1 0 0.226218 -0.184281 -1.501410 6 1 0 0.662816 1.261064 -0.588248 7 6 0 1.878296 -0.450352 -0.160716 8 1 0 1.899095 -1.542022 -0.143918 9 6 0 -1.878296 0.450352 0.160716 10 1 0 -1.899095 1.542022 0.143918 11 6 0 -2.987948 -0.224130 -0.143028 12 1 0 -3.014244 -1.312625 -0.138468 13 1 0 -3.915036 0.281160 -0.402364 14 6 0 2.987948 0.224130 0.143028 15 1 0 3.014244 1.312625 0.138468 16 1 0 3.915036 -0.281160 0.402364 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0075669 1.3409503 1.3220835 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 211.5669891614 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\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 0.000187 -0.000082 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686089 A.U. after 9 cycles NFock= 9 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 -0.000094721 0.000554045 -0.000978145 2 1 -0.000051515 -0.000184250 0.000197357 3 1 0.000018324 0.000016345 0.000099929 4 6 0.000094721 -0.000554045 0.000978145 5 1 0.000051515 0.000184250 -0.000197357 6 1 -0.000018324 -0.000016345 -0.000099929 7 6 -0.000269836 0.000294294 -0.000179429 8 1 0.000112815 0.000139317 0.000187733 9 6 0.000269836 -0.000294294 0.000179429 10 1 -0.000112815 -0.000139317 -0.000187733 11 6 -0.000271315 0.000061762 0.000125455 12 1 0.000071400 0.000196116 -0.000053663 13 1 0.000235573 -0.000050571 0.000100061 14 6 0.000271315 -0.000061762 -0.000125455 15 1 -0.000071400 -0.000196116 0.000053663 16 1 -0.000235573 0.000050571 -0.000100061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978145 RMS 0.000275795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424976 RMS 0.000143313 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= -6.90D-05 DEPred=-5.20D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 5.6958D-01 1.8222D-01 Trust test= 1.33D+00 RLast= 6.07D-02 DXMaxT set to 3.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00470 0.00648 0.01703 0.01707 Eigenvalues --- 0.03146 0.03198 0.03199 0.03221 0.04059 Eigenvalues --- 0.04059 0.04988 0.05405 0.09162 0.09291 Eigenvalues --- 0.12813 0.12882 0.15579 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.21261 0.21947 Eigenvalues --- 0.22000 0.22035 0.27077 0.31460 0.31945 Eigenvalues --- 0.35057 0.35333 0.35428 0.35482 0.36367 Eigenvalues --- 0.36434 0.36648 0.36714 0.36806 0.37363 Eigenvalues --- 0.62909 0.68099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.83941961D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51342 -0.51342 Iteration 1 RMS(Cart)= 0.01166914 RMS(Int)= 0.00004837 Iteration 2 RMS(Cart)= 0.00006831 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 8.77D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07719 0.00010 0.00111 -0.00006 0.00105 2.07824 R2 2.07460 -0.00001 0.00088 -0.00040 0.00048 2.07509 R3 2.92942 -0.00042 -0.00290 -0.00033 -0.00323 2.92619 R4 2.84391 -0.00030 -0.00297 0.00062 -0.00236 2.84155 R5 2.07719 0.00010 0.00111 -0.00006 0.00105 2.07824 R6 2.07460 -0.00001 0.00088 -0.00040 0.00048 2.07509 R7 2.84391 -0.00030 -0.00297 0.00062 -0.00236 2.84155 R8 2.06358 -0.00013 0.00032 -0.00046 -0.00014 2.06344 R9 2.52016 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R10 2.06358 -0.00013 0.00032 -0.00046 -0.00014 2.06344 R11 2.52016 -0.00017 -0.00121 0.00086 -0.00035 2.51980 R12 2.05757 -0.00020 -0.00012 -0.00042 -0.00054 2.05704 R13 2.05456 -0.00025 -0.00041 -0.00042 -0.00083 2.05374 R14 2.05757 -0.00020 -0.00012 -0.00042 -0.00054 2.05704 R15 2.05456 -0.00025 -0.00041 -0.00042 -0.00083 2.05374 A1 1.86507 -0.00007 -0.00275 -0.00135 -0.00410 1.86097 A2 1.88730 -0.00003 0.00072 -0.00020 0.00052 1.88782 A3 1.91761 -0.00011 -0.00062 -0.00011 -0.00074 1.91687 A4 1.91211 -0.00003 0.00018 0.00042 0.00059 1.91270 A5 1.91630 -0.00012 0.00062 -0.00105 -0.00044 1.91585 A6 1.96270 0.00033 0.00164 0.00214 0.00377 1.96647 A7 1.88730 -0.00003 0.00072 -0.00020 0.00052 1.88782 A8 1.91211 -0.00003 0.00018 0.00042 0.00059 1.91270 A9 1.96270 0.00033 0.00164 0.00214 0.00377 1.96647 A10 1.86507 -0.00007 -0.00275 -0.00135 -0.00410 1.86097 A11 1.91761 -0.00011 -0.00062 -0.00011 -0.00074 1.91687 A12 1.91630 -0.00012 0.00062 -0.00105 -0.00044 1.91585 A13 2.01886 0.00009 0.00240 -0.00066 0.00174 2.02059 A14 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A15 2.07859 -0.00024 -0.00246 -0.00043 -0.00289 2.07571 A16 2.01886 0.00009 0.00240 -0.00066 0.00174 2.02059 A17 2.18560 0.00015 0.00009 0.00109 0.00118 2.18678 A18 2.07859 -0.00024 -0.00246 -0.00043 -0.00289 2.07571 A19 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A20 2.12797 -0.00007 -0.00058 -0.00019 -0.00077 2.12720 A21 2.03199 0.00008 0.00139 -0.00018 0.00121 2.03319 A22 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A23 2.12797 -0.00007 -0.00058 -0.00019 -0.00077 2.12720 A24 2.03199 0.00008 0.00139 -0.00018 0.00121 2.03319 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11494 -0.00011 -0.00277 -0.00149 -0.00427 -1.11921 D3 1.02117 -0.00006 -0.00075 -0.00108 -0.00183 1.01934 D4 1.11494 0.00011 0.00277 0.00149 0.00427 1.11921 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00548 0.00006 0.00203 0.00041 0.00244 -1.00304 D7 -1.02117 0.00006 0.00075 0.00108 0.00183 -1.01934 D8 1.00548 -0.00006 -0.00203 -0.00041 -0.00244 1.00304 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.00974 0.00018 0.00896 0.01367 0.02263 1.03237 D11 -2.14951 0.00019 0.01067 0.01395 0.02462 -2.12489 D12 3.05614 -0.00004 0.00561 0.01133 0.01694 3.07308 D13 -0.10312 -0.00002 0.00732 0.01161 0.01894 -0.08418 D14 -1.09330 0.00007 0.00740 0.01258 0.01998 -1.07332 D15 2.03063 0.00009 0.00911 0.01286 0.02198 2.05260 D16 1.09330 -0.00007 -0.00740 -0.01258 -0.01998 1.07332 D17 -2.03063 -0.00009 -0.00911 -0.01286 -0.02198 -2.05260 D18 -1.00974 -0.00018 -0.00896 -0.01367 -0.02263 -1.03237 D19 2.14951 -0.00019 -0.01067 -0.01395 -0.02462 2.12489 D20 -3.05614 0.00004 -0.00561 -0.01133 -0.01694 -3.07308 D21 0.10312 0.00002 -0.00732 -0.01161 -0.01894 0.08418 D22 -0.01923 0.00007 0.00166 0.00243 0.00408 -0.01515 D23 3.12878 0.00004 0.00308 -0.00002 0.00305 3.13183 D24 3.14058 0.00005 -0.00016 0.00214 0.00198 -3.14062 D25 0.00541 0.00002 0.00126 -0.00031 0.00095 0.00636 D26 0.01923 -0.00007 -0.00166 -0.00243 -0.00408 0.01515 D27 -3.12878 -0.00004 -0.00308 0.00002 -0.00305 -3.13183 D28 -3.14058 -0.00005 0.00016 -0.00214 -0.00198 3.14062 D29 -0.00541 -0.00002 -0.00126 0.00031 -0.00095 -0.00636 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.031959 0.001800 NO RMS Displacement 0.011661 0.001200 NO Predicted change in Energy=-1.715527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557612 -0.174757 0.507909 2 1 0 -0.236955 0.170873 1.501481 3 1 0 -0.666240 -1.265422 0.574606 4 6 0 0.557612 0.174757 -0.507909 5 1 0 0.236955 -0.170873 -1.501481 6 1 0 0.666240 1.265422 -0.574606 7 6 0 1.879945 -0.447363 -0.153689 8 1 0 1.899172 -1.538792 -0.127006 9 6 0 -1.879945 0.447363 0.153689 10 1 0 -1.899172 1.538792 0.127006 11 6 0 -2.993917 -0.224715 -0.138535 12 1 0 -3.023923 -1.312770 -0.126349 13 1 0 -3.919654 0.282956 -0.396210 14 6 0 2.993917 0.224715 0.138535 15 1 0 3.023923 1.312770 0.126349 16 1 0 3.919654 -0.282956 0.396210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099757 0.000000 3 H 1.098088 1.762477 0.000000 4 C 1.548475 2.160788 2.178019 0.000000 5 H 2.160788 3.059275 2.514744 1.099757 0.000000 6 H 2.178019 2.514744 3.082428 1.098088 1.762477 7 C 2.540416 2.757367 2.771767 1.503685 2.142990 8 H 2.880885 3.184017 2.673636 2.209325 2.554085 9 C 1.503685 2.142990 2.141000 2.540416 2.757367 10 H 2.209325 2.554085 3.095817 2.880885 3.184017 11 C 2.521104 3.232179 2.647588 3.592962 3.507001 12 H 2.789273 3.552213 2.460132 3.896886 3.718635 13 H 3.511446 4.144401 3.731576 4.479966 4.324926 14 C 3.592962 3.507001 3.975854 2.521104 3.232179 15 H 3.896886 3.718635 4.523860 2.789273 3.552213 16 H 4.479966 4.324926 4.693345 3.511446 4.144401 6 7 8 9 10 6 H 0.000000 7 C 2.141000 0.000000 8 H 3.095817 1.091925 0.000000 9 C 2.771767 3.877085 4.278472 0.000000 10 H 2.673636 4.278472 4.895249 1.091925 0.000000 11 C 3.975854 4.878968 5.066483 1.333423 2.092591 12 H 4.523860 4.979719 4.928280 2.117823 3.075819 13 H 4.693345 5.850430 6.103275 2.118922 2.435822 14 C 2.647588 1.333423 2.092591 4.878968 5.066483 15 H 2.460132 2.117823 3.075819 4.979719 4.928280 16 H 3.731576 2.118922 2.435822 5.850430 6.103275 11 12 13 14 15 11 C 0.000000 12 H 1.088538 0.000000 13 H 1.086791 1.849730 0.000000 14 C 6.011066 6.216785 6.934465 0.000000 15 H 6.216785 6.598012 7.038952 1.088538 0.000000 16 H 6.934465 7.038952 7.899552 1.086791 1.849730 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 -0.557612 -0.174757 0.507909 2 1 0 -0.236955 0.170873 1.501481 3 1 0 -0.666240 -1.265422 0.574606 4 6 0 0.557612 0.174757 -0.507909 5 1 0 0.236955 -0.170873 -1.501481 6 1 0 0.666240 1.265422 -0.574606 7 6 0 1.879945 -0.447363 -0.153689 8 1 0 1.899172 -1.538792 -0.127006 9 6 0 -1.879945 0.447363 0.153689 10 1 0 -1.899172 1.538792 0.127006 11 6 0 -2.993917 -0.224715 -0.138535 12 1 0 -3.023923 -1.312770 -0.126349 13 1 0 -3.919654 0.282956 -0.396210 14 6 0 2.993917 0.224715 0.138535 15 1 0 3.023923 1.312770 0.126349 16 1 0 3.919654 -0.282956 0.396210 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1761399 1.3373739 1.3176590 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 211.5457360238 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\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 0.000104 -0.000181 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) = -234.611706165 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000321393 -0.000227916 0.000265480 2 1 -0.000067653 0.000000738 -0.000050287 3 1 -0.000021582 0.000069208 -0.000081555 4 6 -0.000321393 0.000227916 -0.000265480 5 1 0.000067653 -0.000000738 0.000050287 6 1 0.000021582 -0.000069208 0.000081555 7 6 0.000196616 -0.000250650 0.000147968 8 1 -0.000115509 0.000031214 0.000019103 9 6 -0.000196616 0.000250650 -0.000147968 10 1 0.000115509 -0.000031214 -0.000019103 11 6 -0.000029472 -0.000150288 0.000068127 12 1 -0.000049326 0.000003581 -0.000032326 13 1 -0.000036730 -0.000000206 0.000017260 14 6 0.000029472 0.000150288 -0.000068127 15 1 0.000049326 -0.000003581 0.000032326 16 1 0.000036730 0.000000206 -0.000017260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321393 RMS 0.000131660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229674 RMS 0.000064005 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= -2.01D-05 DEPred=-1.72D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.6958D-01 2.2310D-01 Trust test= 1.17D+00 RLast= 7.44D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01692 0.01704 Eigenvalues --- 0.03127 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04030 0.05393 0.05424 0.09182 0.09334 Eigenvalues --- 0.12842 0.12910 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16877 0.21786 0.21943 Eigenvalues --- 0.22000 0.22040 0.27128 0.31460 0.33662 Eigenvalues --- 0.35284 0.35333 0.35428 0.35804 0.36367 Eigenvalues --- 0.36522 0.36648 0.36750 0.36806 0.37464 Eigenvalues --- 0.62909 0.69573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.00831676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35839 -0.48344 0.12505 Iteration 1 RMS(Cart)= 0.00604377 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 6.07D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 R2 2.07509 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R3 2.92619 0.00001 -0.00045 -0.00032 -0.00077 2.92543 R4 2.84155 0.00023 -0.00012 0.00035 0.00023 2.84178 R5 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 R6 2.07509 -0.00007 -0.00004 0.00000 -0.00004 2.07504 R7 2.84155 0.00023 -0.00012 0.00035 0.00023 2.84178 R8 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06339 R9 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R10 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06339 R11 2.51980 0.00016 0.00017 -0.00004 0.00013 2.51993 R12 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 R14 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R15 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372 A1 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A2 1.88782 0.00003 0.00001 0.00042 0.00043 1.88825 A3 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91629 A4 1.91270 0.00002 0.00017 0.00011 0.00028 1.91298 A5 1.91585 -0.00001 -0.00031 0.00009 -0.00022 1.91563 A6 1.96647 -0.00005 0.00095 -0.00078 0.00017 1.96664 A7 1.88782 0.00003 0.00001 0.00042 0.00043 1.88825 A8 1.91270 0.00002 0.00017 0.00011 0.00028 1.91298 A9 1.96647 -0.00005 0.00095 -0.00078 0.00017 1.96664 A10 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A11 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91629 A12 1.91585 -0.00001 -0.00031 0.00009 -0.00022 1.91563 A13 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A14 2.18678 0.00000 0.00040 -0.00029 0.00011 2.18689 A15 2.07571 0.00011 -0.00044 0.00067 0.00023 2.07594 A16 2.02059 -0.00011 0.00004 -0.00035 -0.00031 2.02028 A17 2.18678 0.00000 0.00040 -0.00029 0.00011 2.18689 A18 2.07571 0.00011 -0.00044 0.00067 0.00023 2.07594 A19 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A20 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A21 2.03319 -0.00005 0.00009 -0.00015 -0.00005 2.03314 A22 2.12278 0.00007 0.00004 0.00032 0.00036 2.12314 A23 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A24 2.03319 -0.00005 0.00009 -0.00015 -0.00005 2.03314 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11921 0.00005 -0.00085 0.00112 0.00027 -1.11895 D3 1.01934 0.00003 -0.00047 0.00078 0.00031 1.01965 D4 1.11921 -0.00005 0.00085 -0.00112 -0.00027 1.11895 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00304 -0.00002 0.00038 -0.00034 0.00004 -1.00300 D7 -1.01934 -0.00003 0.00047 -0.00078 -0.00031 -1.01965 D8 1.00304 0.00002 -0.00038 0.00034 -0.00004 1.00300 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.03237 0.00002 0.00593 0.00399 0.00992 1.04229 D11 -2.12489 0.00004 0.00623 0.00592 0.01214 -2.11275 D12 3.07308 0.00003 0.00470 0.00463 0.00933 3.08242 D13 -0.08418 0.00006 0.00500 0.00655 0.01156 -0.07262 D14 -1.07332 0.00002 0.00536 0.00430 0.00966 -1.06366 D15 2.05260 0.00005 0.00566 0.00622 0.01188 2.06448 D16 1.07332 -0.00002 -0.00536 -0.00430 -0.00966 1.06366 D17 -2.05260 -0.00005 -0.00566 -0.00622 -0.01188 -2.06448 D18 -1.03237 -0.00002 -0.00593 -0.00399 -0.00992 -1.04229 D19 2.12489 -0.00004 -0.00623 -0.00592 -0.01214 2.11275 D20 -3.07308 -0.00003 -0.00470 -0.00463 -0.00933 -3.08242 D21 0.08418 -0.00006 -0.00500 -0.00655 -0.01156 0.07262 D22 -0.01515 0.00003 0.00106 0.00111 0.00217 -0.01298 D23 3.13183 0.00003 0.00034 0.00230 0.00265 3.13448 D24 -3.14062 0.00000 0.00075 -0.00086 -0.00011 -3.14073 D25 0.00636 0.00001 0.00003 0.00033 0.00036 0.00672 D26 0.01515 -0.00003 -0.00106 -0.00111 -0.00217 0.01298 D27 -3.13183 -0.00003 -0.00034 -0.00230 -0.00265 -3.13448 D28 3.14062 0.00000 -0.00075 0.00086 0.00011 3.14073 D29 -0.00636 -0.00001 -0.00003 -0.00033 -0.00036 -0.00672 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.015955 0.001800 NO RMS Displacement 0.006042 0.001200 NO Predicted change in Energy=-2.432195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559035 -0.177135 0.505205 2 1 0 -0.242258 0.164419 1.501469 3 1 0 -0.667641 -1.268065 0.567036 4 6 0 0.559035 0.177135 -0.505205 5 1 0 0.242258 -0.164419 -1.501469 6 1 0 0.667641 1.268065 -0.567036 7 6 0 1.880677 -0.445962 -0.149609 8 1 0 1.897633 -1.537291 -0.118563 9 6 0 -1.880677 0.445962 0.149609 10 1 0 -1.897633 1.537291 0.118563 11 6 0 -2.996864 -0.225179 -0.136552 12 1 0 -3.029341 -1.313078 -0.119809 13 1 0 -3.922307 0.283528 -0.393197 14 6 0 2.996864 0.225179 0.136552 15 1 0 3.029341 1.313078 0.119809 16 1 0 3.922307 -0.283528 0.393197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099795 0.000000 3 H 1.098065 1.762421 0.000000 4 C 1.548068 2.160781 2.177852 0.000000 5 H 2.160781 3.059498 2.514889 1.099795 0.000000 6 H 2.177852 2.514889 3.082378 1.098065 1.762421 7 C 2.540323 2.757803 2.771887 1.503807 2.142711 8 H 2.876513 3.177964 2.668924 2.209206 2.556848 9 C 1.503807 2.142711 2.140933 2.540323 2.757803 10 H 2.209206 2.556848 3.095809 2.876513 3.177964 11 C 2.521343 3.228429 2.647250 3.597524 3.515481 12 H 2.789878 3.546741 2.459961 3.904575 3.732528 13 H 3.511543 4.140859 3.731266 4.484004 4.332728 14 C 3.597524 3.515481 3.980414 2.521343 3.228429 15 H 3.904575 3.732528 4.531003 2.789878 3.546741 16 H 4.484004 4.332728 4.697569 3.511543 4.140859 6 7 8 9 10 6 H 0.000000 7 C 2.140933 0.000000 8 H 3.095809 1.091902 0.000000 9 C 2.771887 3.877221 4.275609 0.000000 10 H 2.668924 4.275609 4.890125 1.091902 0.000000 11 C 3.980414 4.882553 5.067353 1.333489 2.092772 12 H 4.531003 4.986086 4.932073 2.118074 3.076067 13 H 4.697569 5.853727 6.104302 2.118792 2.435801 14 C 2.647250 1.333489 2.092772 4.882553 5.067353 15 H 2.459961 2.118074 3.076067 4.986086 4.932073 16 H 3.731266 2.118792 2.435801 5.853727 6.104302 11 12 13 14 15 11 C 0.000000 12 H 1.088513 0.000000 13 H 1.086781 1.849670 0.000000 14 C 6.016826 6.224718 6.939667 0.000000 15 H 6.224718 6.607703 7.046174 1.088513 0.000000 16 H 6.939667 7.046174 7.904299 1.086781 1.849670 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 -0.559035 -0.177135 0.505205 2 1 0 -0.242258 0.164419 1.501469 3 1 0 -0.667641 -1.268065 0.567036 4 6 0 0.559035 0.177135 -0.505205 5 1 0 0.242258 -0.164419 -1.501469 6 1 0 0.667641 1.268065 -0.567036 7 6 0 1.880677 -0.445962 -0.149609 8 1 0 1.897633 -1.537291 -0.118563 9 6 0 -1.880677 0.445962 0.149609 10 1 0 -1.897633 1.537291 0.118563 11 6 0 -2.996864 -0.225179 -0.136552 12 1 0 -3.029341 -1.313078 -0.119809 13 1 0 -3.922307 0.283528 -0.393197 14 6 0 2.996864 0.225179 0.136552 15 1 0 3.029341 1.313078 0.119809 16 1 0 3.922307 -0.283528 0.393197 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2492644 1.3356601 1.3154648 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 211.5128032106 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\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000084 -0.000106 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) = -234.611709799 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.000171506 -0.000184613 0.000223699 2 1 -0.000031900 0.000017397 -0.000055013 3 1 -0.000014702 0.000051569 -0.000056867 4 6 -0.000171506 0.000184613 -0.000223699 5 1 0.000031900 -0.000017397 0.000055013 6 1 0.000014702 -0.000051569 0.000056867 7 6 0.000222340 -0.000127707 0.000050151 8 1 -0.000080297 0.000014735 0.000009996 9 6 -0.000222340 0.000127707 -0.000050151 10 1 0.000080297 -0.000014735 -0.000009996 11 6 0.000029130 -0.000044127 0.000062276 12 1 -0.000024390 -0.000003629 -0.000021679 13 1 -0.000041455 -0.000006010 -0.000026483 14 6 -0.000029130 0.000044127 -0.000062276 15 1 0.000024390 0.000003629 0.000021679 16 1 0.000041455 0.000006010 0.000026483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223699 RMS 0.000093369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192357 RMS 0.000045694 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= -3.63D-06 DEPred=-2.43D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 5.6958D-01 1.1341D-01 Trust test= 1.49D+00 RLast= 3.78D-02 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01704 0.01750 Eigenvalues --- 0.03142 0.03198 0.03198 0.03298 0.04026 Eigenvalues --- 0.04027 0.05313 0.05391 0.09196 0.09338 Eigenvalues --- 0.12843 0.12906 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16135 0.21740 0.21943 Eigenvalues --- 0.22000 0.22063 0.27465 0.31460 0.32426 Eigenvalues --- 0.35092 0.35333 0.35428 0.35444 0.36367 Eigenvalues --- 0.36414 0.36648 0.36705 0.36806 0.37792 Eigenvalues --- 0.62909 0.68570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.16923824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48484 -0.43271 -0.16026 0.10813 Iteration 1 RMS(Cart)= 0.00294988 RMS(Int)= 0.00000316 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 6.79D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R2 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R3 2.92543 0.00009 0.00007 0.00010 0.00017 2.92559 R4 2.84178 0.00019 0.00062 0.00012 0.00074 2.84252 R5 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R6 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R7 2.84178 0.00019 0.00062 0.00012 0.00074 2.84252 R8 2.06339 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R9 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51995 R10 2.06339 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R11 2.51993 0.00005 0.00030 -0.00027 0.00003 2.51995 R12 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R13 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 R14 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R15 2.05372 0.00004 0.00003 0.00008 0.00011 2.05383 A1 1.86087 0.00003 0.00031 0.00025 0.00056 1.86143 A2 1.88825 0.00000 0.00008 0.00006 0.00014 1.88840 A3 1.91629 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A4 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A5 1.91563 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A6 1.96664 -0.00001 -0.00006 -0.00010 -0.00016 1.96648 A7 1.88825 0.00000 0.00008 0.00006 0.00014 1.88840 A8 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A9 1.96664 -0.00001 -0.00006 -0.00010 -0.00016 1.96648 A10 1.86087 0.00003 0.00031 0.00025 0.00056 1.86143 A11 1.91629 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A12 1.91563 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A13 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A14 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A15 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A16 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A17 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A18 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A19 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A20 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A21 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03287 A22 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A23 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A24 2.03314 -0.00004 -0.00026 -0.00001 -0.00027 2.03287 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11895 0.00003 0.00049 0.00031 0.00080 -1.11815 D3 1.01965 0.00002 0.00021 0.00030 0.00051 1.02016 D4 1.11895 -0.00003 -0.00049 -0.00031 -0.00080 1.11815 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00300 -0.00002 -0.00028 -0.00001 -0.00028 -1.00328 D7 -1.01965 -0.00002 -0.00021 -0.00030 -0.00051 -1.02016 D8 1.00300 0.00002 0.00028 0.00001 0.00028 1.00328 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04229 0.00001 0.00410 0.00123 0.00533 1.04762 D11 -2.11275 0.00000 0.00492 0.00034 0.00526 -2.10749 D12 3.08242 0.00003 0.00423 0.00144 0.00567 3.08808 D13 -0.07262 0.00002 0.00505 0.00055 0.00559 -0.06703 D14 -1.06366 0.00002 0.00417 0.00137 0.00554 -1.05812 D15 2.06448 0.00001 0.00499 0.00048 0.00547 2.06995 D16 1.06366 -0.00002 -0.00417 -0.00137 -0.00554 1.05812 D17 -2.06448 -0.00001 -0.00499 -0.00048 -0.00547 -2.06995 D18 -1.04229 -0.00001 -0.00410 -0.00123 -0.00533 -1.04762 D19 2.11275 0.00000 -0.00492 -0.00034 -0.00526 2.10749 D20 -3.08242 -0.00003 -0.00423 -0.00144 -0.00567 -3.08808 D21 0.07262 -0.00002 -0.00505 -0.00055 -0.00559 0.06703 D22 -0.01298 0.00001 0.00092 -0.00018 0.00073 -0.01225 D23 3.13448 -0.00002 0.00079 -0.00099 -0.00019 3.13428 D24 -3.14073 0.00002 0.00008 0.00074 0.00082 -3.13992 D25 0.00672 -0.00001 -0.00004 -0.00007 -0.00011 0.00661 D26 0.01298 -0.00001 -0.00092 0.00018 -0.00073 0.01225 D27 -3.13448 0.00002 -0.00079 0.00099 0.00019 -3.13428 D28 3.14073 -0.00002 -0.00008 -0.00074 -0.00082 3.13992 D29 -0.00672 0.00001 0.00004 0.00007 0.00011 -0.00661 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007787 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-7.240446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559613 -0.178484 0.504157 2 1 0 -0.244519 0.161259 1.501485 3 1 0 -0.668220 -1.269474 0.563185 4 6 0 0.559613 0.178484 -0.504157 5 1 0 0.244519 -0.161259 -1.501485 6 1 0 0.668220 1.269474 -0.563185 7 6 0 1.881265 -0.445293 -0.148139 8 1 0 1.896425 -1.536537 -0.114442 9 6 0 -1.881265 0.445293 0.148139 10 1 0 -1.896425 1.536537 0.114442 11 6 0 -2.998453 -0.225377 -0.135272 12 1 0 -3.032120 -1.313200 -0.116459 13 1 0 -3.923629 0.283635 -0.392523 14 6 0 2.998453 0.225377 0.135272 15 1 0 3.032120 1.313200 0.116459 16 1 0 3.923629 -0.283635 0.392523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099715 0.000000 3 H 1.097970 1.762648 0.000000 4 C 1.548158 2.160909 2.177929 0.000000 5 H 2.160909 3.059576 2.514775 1.099715 0.000000 6 H 2.177929 2.514775 3.082375 1.097970 1.762648 7 C 2.540583 2.758282 2.772206 1.504197 2.142698 8 H 2.873864 3.174488 2.666065 2.209126 2.558137 9 C 1.504197 2.142698 2.141067 2.540583 2.758282 10 H 2.209126 2.558137 3.095732 2.873864 3.174488 11 C 2.521707 3.226857 2.647256 3.599863 3.519590 12 H 2.790346 3.544360 2.460051 3.908450 3.739202 13 H 3.512007 4.139818 3.731383 4.485865 4.336034 14 C 3.599863 3.519590 3.982735 2.521707 3.226857 15 H 3.908450 3.739202 4.534566 2.790346 3.544360 16 H 4.485865 4.336034 4.699583 3.512007 4.139818 6 7 8 9 10 6 H 0.000000 7 C 2.141067 0.000000 8 H 3.095732 1.091869 0.000000 9 C 2.772206 3.877828 4.274054 0.000000 10 H 2.666065 4.274054 4.886909 1.091869 0.000000 11 C 3.982735 4.884687 5.067484 1.333503 2.093123 12 H 4.534566 4.989550 4.933603 2.118202 3.076381 13 H 4.699583 5.855583 6.104374 2.118892 2.436459 14 C 2.647256 1.333503 2.093123 4.884687 5.067484 15 H 2.460051 2.118202 3.076381 4.989550 4.933603 16 H 3.731383 2.118892 2.436459 5.855583 6.104374 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849563 0.000000 14 C 6.019904 6.228836 6.942419 0.000000 15 H 6.228836 6.612657 7.049930 1.088507 0.000000 16 H 6.942419 7.049930 7.906804 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559613 -0.178484 0.504157 2 1 0 -0.244519 0.161259 1.501485 3 1 0 -0.668220 -1.269474 0.563185 4 6 0 0.559613 0.178484 -0.504157 5 1 0 0.244519 -0.161259 -1.501485 6 1 0 0.668220 1.269474 -0.563185 7 6 0 1.881265 -0.445293 -0.148139 8 1 0 1.896425 -1.536537 -0.114442 9 6 0 -1.881265 0.445293 0.148139 10 1 0 -1.896425 1.536537 0.114442 11 6 0 -2.998453 -0.225377 -0.135272 12 1 0 -3.032120 -1.313200 -0.116459 13 1 0 -3.923629 0.283635 -0.392523 14 6 0 2.998453 0.225377 0.135272 15 1 0 3.032120 1.313200 0.116459 16 1 0 3.923629 -0.283635 0.392523 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792109 1.3346634 1.3142546 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 211.4827129339 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\zg1312\Desktop\Y3 Computational\Anti2_F6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000007 -0.000053 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) = -234.611710614 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 0.000010482 -0.000012544 0.000034134 2 1 0.000007121 -0.000000157 -0.000002465 3 1 -0.000001947 0.000005107 -0.000006171 4 6 -0.000010482 0.000012544 -0.000034134 5 1 -0.000007121 0.000000157 0.000002465 6 1 0.000001947 -0.000005107 0.000006171 7 6 0.000017223 0.000006537 0.000029293 8 1 -0.000007844 -0.000003220 -0.000010253 9 6 -0.000017223 -0.000006537 -0.000029293 10 1 0.000007844 0.000003220 0.000010253 11 6 0.000013322 0.000014778 -0.000008983 12 1 -0.000002762 -0.000004356 0.000004919 13 1 -0.000008375 -0.000006031 0.000004483 14 6 -0.000013322 -0.000014778 0.000008983 15 1 0.000002762 0.000004356 -0.000004919 16 1 0.000008375 0.000006031 -0.000004483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034134 RMS 0.000012223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015011 RMS 0.000006117 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= -8.15D-07 DEPred=-7.24D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.92D-02 DXMaxT set to 3.39D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00234 0.00648 0.01705 0.01765 Eigenvalues --- 0.03141 0.03198 0.03198 0.03341 0.04028 Eigenvalues --- 0.04032 0.04838 0.05392 0.09209 0.09336 Eigenvalues --- 0.12841 0.12931 0.14633 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21576 0.21944 Eigenvalues --- 0.22000 0.22051 0.27166 0.30254 0.31460 Eigenvalues --- 0.35046 0.35333 0.35415 0.35428 0.36367 Eigenvalues --- 0.36424 0.36648 0.36709 0.36806 0.37860 Eigenvalues --- 0.62909 0.68091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.92174000D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89759 0.20338 -0.13181 0.02670 0.00413 Iteration 1 RMS(Cart)= 0.00007905 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.37D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R2 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R3 2.92559 0.00000 0.00003 0.00001 0.00003 2.92563 R4 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R5 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R6 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R7 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R8 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R9 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R11 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R12 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R13 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R14 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R15 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A3 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A4 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A5 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A6 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A7 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A8 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A9 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A10 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A11 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A12 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A13 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A14 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A15 2.07654 0.00001 0.00007 0.00001 0.00008 2.07663 A16 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A17 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A18 2.07654 0.00001 0.00007 0.00001 0.00008 2.07663 A19 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A20 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A21 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A22 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D3 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D4 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D7 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D8 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.04762 -0.00001 -0.00031 0.00002 -0.00029 1.04733 D11 -2.10749 0.00000 -0.00016 0.00006 -0.00009 -2.10758 D12 3.08808 0.00000 -0.00021 0.00004 -0.00016 3.08792 D13 -0.06703 0.00001 -0.00005 0.00009 0.00004 -0.06699 D14 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D15 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D16 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D17 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D18 -1.04762 0.00001 0.00031 -0.00002 0.00029 -1.04733 D19 2.10749 0.00000 0.00016 -0.00006 0.00009 2.10758 D20 -3.08808 0.00000 0.00021 -0.00004 0.00016 -3.08792 D21 0.06703 -0.00001 0.00005 -0.00009 -0.00004 0.06699 D22 -0.01225 0.00000 0.00000 -0.00005 -0.00004 -0.01229 D23 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D24 -3.13992 -0.00001 -0.00015 -0.00009 -0.00025 -3.14017 D25 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D26 0.01225 0.00000 0.00000 0.00005 0.00004 0.01229 D27 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D28 3.13992 0.00001 0.00015 0.00009 0.00025 3.14017 D29 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.484481D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5482 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -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) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1972 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7724 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6111 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.747 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6709 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1972 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6111 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6709 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6521 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7724 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.747 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.719 -DE/DX = 0.0 ! ! A14 A(4,7,14) 125.2995 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.9771 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.719 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.2995 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.9771 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.659 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8653 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4751 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.659 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8653 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4751 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0652 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.4511 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.0652 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -57.4837 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -58.4511 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 57.4837 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 60.0244 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -120.7501 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 176.934 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -3.8405 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -60.6261 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 118.5995 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 60.6261 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -118.5995 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -60.0244 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 120.7501 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -176.934 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 3.8405 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.7016 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.5813 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.904 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.3789 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.7016 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.5813 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.904 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.3789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559613 -0.178484 0.504157 2 1 0 -0.244519 0.161259 1.501485 3 1 0 -0.668220 -1.269474 0.563185 4 6 0 0.559613 0.178484 -0.504157 5 1 0 0.244519 -0.161259 -1.501485 6 1 0 0.668220 1.269474 -0.563185 7 6 0 1.881265 -0.445293 -0.148139 8 1 0 1.896425 -1.536537 -0.114442 9 6 0 -1.881265 0.445293 0.148139 10 1 0 -1.896425 1.536537 0.114442 11 6 0 -2.998453 -0.225377 -0.135272 12 1 0 -3.032120 -1.313200 -0.116459 13 1 0 -3.923629 0.283635 -0.392523 14 6 0 2.998453 0.225377 0.135272 15 1 0 3.032120 1.313200 0.116459 16 1 0 3.923629 -0.283635 0.392523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099715 0.000000 3 H 1.097970 1.762648 0.000000 4 C 1.548158 2.160909 2.177929 0.000000 5 H 2.160909 3.059576 2.514775 1.099715 0.000000 6 H 2.177929 2.514775 3.082375 1.097970 1.762648 7 C 2.540583 2.758282 2.772206 1.504197 2.142698 8 H 2.873864 3.174488 2.666065 2.209126 2.558137 9 C 1.504197 2.142698 2.141067 2.540583 2.758282 10 H 2.209126 2.558137 3.095732 2.873864 3.174488 11 C 2.521707 3.226857 2.647256 3.599863 3.519590 12 H 2.790346 3.544360 2.460051 3.908450 3.739202 13 H 3.512007 4.139818 3.731383 4.485865 4.336034 14 C 3.599863 3.519590 3.982735 2.521707 3.226857 15 H 3.908450 3.739202 4.534566 2.790346 3.544360 16 H 4.485865 4.336034 4.699583 3.512007 4.139818 6 7 8 9 10 6 H 0.000000 7 C 2.141067 0.000000 8 H 3.095732 1.091869 0.000000 9 C 2.772206 3.877828 4.274054 0.000000 10 H 2.666065 4.274054 4.886909 1.091869 0.000000 11 C 3.982735 4.884687 5.067484 1.333503 2.093123 12 H 4.534566 4.989550 4.933603 2.118202 3.076381 13 H 4.699583 5.855583 6.104374 2.118892 2.436459 14 C 2.647256 1.333503 2.093123 4.884687 5.067484 15 H 2.460051 2.118202 3.076381 4.989550 4.933603 16 H 3.731383 2.118892 2.436459 5.855583 6.104374 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086841 1.849563 0.000000 14 C 6.019904 6.228836 6.942419 0.000000 15 H 6.228836 6.612657 7.049930 1.088507 0.000000 16 H 6.942419 7.049930 7.906804 1.086841 1.849563 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559613 -0.178484 0.504157 2 1 0 -0.244519 0.161259 1.501485 3 1 0 -0.668220 -1.269474 0.563185 4 6 0 0.559613 0.178484 -0.504157 5 1 0 0.244519 -0.161259 -1.501485 6 1 0 0.668220 1.269474 -0.563185 7 6 0 1.881265 -0.445293 -0.148139 8 1 0 1.896425 -1.536537 -0.114442 9 6 0 -1.881265 0.445293 0.148139 10 1 0 -1.896425 1.536537 0.114442 11 6 0 -2.998453 -0.225377 -0.135272 12 1 0 -3.032120 -1.313200 -0.116459 13 1 0 -3.923629 0.283635 -0.392523 14 6 0 2.998453 0.225377 0.135272 15 1 0 3.032120 1.313200 0.116459 16 1 0 3.923629 -0.283635 0.392523 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792109 1.3346634 1.3142546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33673 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054553 0.363115 0.367800 0.351914 -0.043985 -0.038444 2 H 0.363115 0.596246 -0.035500 -0.043985 0.006297 -0.004588 3 H 0.367800 -0.035500 0.597679 -0.038444 -0.004588 0.005349 4 C 0.351914 -0.043985 -0.038444 5.054553 0.363115 0.367800 5 H -0.043985 0.006297 -0.004588 0.363115 0.596246 -0.035500 6 H -0.038444 -0.004588 0.005349 0.367800 -0.035500 0.597679 7 C -0.041024 0.000499 -0.002063 0.388351 -0.032401 -0.037931 8 H -0.002108 -0.000168 0.004043 -0.056905 -0.001955 0.005400 9 C 0.388351 -0.032401 -0.037931 -0.041024 0.000499 -0.002063 10 H -0.056905 -0.001955 0.005400 -0.002108 -0.000168 0.004043 11 C -0.032351 0.000816 -0.006769 -0.001591 0.001649 0.000083 12 H -0.012404 0.000154 0.007085 0.000191 0.000066 0.000020 13 H 0.004904 -0.000207 0.000054 -0.000103 -0.000051 0.000005 14 C -0.001591 0.001649 0.000083 -0.032351 0.000816 -0.006769 15 H 0.000191 0.000066 0.000020 -0.012404 0.000154 0.007085 16 H -0.000103 -0.000051 0.000005 0.004904 -0.000207 0.000054 7 8 9 10 11 12 1 C -0.041024 -0.002108 0.388351 -0.056905 -0.032351 -0.012404 2 H 0.000499 -0.000168 -0.032401 -0.001955 0.000816 0.000154 3 H -0.002063 0.004043 -0.037931 0.005400 -0.006769 0.007085 4 C 0.388351 -0.056905 -0.041024 -0.002108 -0.001591 0.000191 5 H -0.032401 -0.001955 0.000499 -0.000168 0.001649 0.000066 6 H -0.037931 0.005400 -0.002063 0.004043 0.000083 0.000020 7 C 4.770339 0.367101 0.003959 0.000030 -0.000045 -0.000008 8 H 0.367101 0.610171 0.000030 0.000006 0.000000 0.000000 9 C 0.003959 0.000030 4.770339 0.367101 0.685003 -0.035267 10 H 0.000030 0.000006 0.367101 0.610171 -0.047491 0.006120 11 C -0.000045 0.000000 0.685003 -0.047491 5.007052 0.368719 12 H -0.000008 0.000000 -0.035267 0.006120 0.368719 0.574893 13 H 0.000002 0.000000 -0.024692 -0.008205 0.365374 -0.043779 14 C 0.685003 -0.047491 -0.000045 0.000000 -0.000001 0.000000 15 H -0.035267 0.006120 -0.000008 0.000000 0.000000 0.000000 16 H -0.024692 -0.008205 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.004904 -0.001591 0.000191 -0.000103 2 H -0.000207 0.001649 0.000066 -0.000051 3 H 0.000054 0.000083 0.000020 0.000005 4 C -0.000103 -0.032351 -0.012404 0.004904 5 H -0.000051 0.000816 0.000154 -0.000207 6 H 0.000005 -0.006769 0.007085 0.000054 7 C 0.000002 0.685003 -0.035267 -0.024692 8 H 0.000000 -0.047491 0.006120 -0.008205 9 C -0.024692 -0.000045 -0.000008 0.000002 10 H -0.008205 0.000000 0.000000 0.000000 11 C 0.365374 -0.000001 0.000000 0.000000 12 H -0.043779 0.000000 0.000000 0.000000 13 H 0.568448 0.000000 0.000000 0.000000 14 C 0.000000 5.007052 0.368719 0.365374 15 H 0.000000 0.368719 0.574893 -0.043779 16 H 0.000000 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.301914 2 H 0.150014 3 H 0.137778 4 C -0.301914 5 H 0.150014 6 H 0.137778 7 C -0.041852 8 H 0.123961 9 C -0.041852 10 H 0.123961 11 C -0.340448 12 H 0.134210 13 H 0.138250 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C -0.014122 7 C 0.082109 9 C 0.082109 11 C -0.067987 14 C -0.067987 Electronic spatial extent (au): = 926.3299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3819 YY= -35.7640 ZZ= -40.5723 XY= -0.0843 XZ= 1.1493 YZ= 0.0978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1425 YY= 2.4754 ZZ= -2.3329 XY= -0.0843 XZ= 1.1493 YZ= 0.0978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5016 YYYY= -100.1629 ZZZZ= -84.1770 XXXY= -8.1960 XXXZ= 27.8410 YYYX= -0.5532 YYYZ= 0.9708 ZZZX= -0.3252 ZZZY= 2.0740 XXYY= -187.2976 XXZZ= -215.8010 YYZZ= -33.3329 XXYZ= -1.7616 YYXZ= 0.3150 ZZXY= -0.9045 N-N= 2.114827129339D+02 E-N=-9.649319704476D+02 KE= 2.322230559189D+02 Symmetry AG KE= 1.176806096730D+02 Symmetry AU KE= 1.145424462458D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|ZG1312|23-No v-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.5596134355,-0.1784840372,0.504157112 9|H,-0.2445194971,0.1612593233,1.5014847506|H,-0.6682196182,-1.2694742 51,0.5631846147|C,0.5596134355,0.1784840372,-0.5041571129|H,0.24451949 71,-0.1612593233,-1.5014847506|H,0.6682196182,1.269474251,-0.563184614 7|C,1.8812646271,-0.4452931472,-0.1481388661|H,1.8964247425,-1.5365366 869,-0.1144424214|C,-1.8812646271,0.4452931472,0.1481388661|H,-1.89642 47425,1.5365366869,0.1144424214|C,-2.9984525563,-0.2253771899,-0.13527 17023|H,-3.0321198013,-1.3132003943,-0.1164585644|H,-3.9236289954,0.28 36352829,-0.3925234896|C,2.9984525563,0.2253771899,0.1352717023|H,3.03 21198013,1.3132003943,0.1164585644|H,3.9236289954,-0.2836352829,0.3925 234896||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.649 e-009|RMSF=1.222e-005|Dipole=0.,0.,0.|Quadrupole=-0.1059405,1.8403702, -1.7344298,-0.0627049,0.8544492,0.0727047|PG=CI [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 23 16:34:14 2015.