Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5400. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.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 0.16943 0.52776 H 0.6493 1.24637 0.60372 H 0.20985 -0.19891 1.49266 C 1.87017 -0.45429 0.16916 H 1.89032 -1.53103 0.16487 C 2.95606 0.21907 -0.14665 H 2.97482 1.29355 -0.15292 H 3.87267 -0.27433 -0.40837 C -2.95606 -0.21907 0.14665 H -2.97482 -1.29355 0.15292 H -3.87267 0.27433 0.40837 C -1.87017 0.45429 -0.16916 H -1.89032 1.53103 -0.16487 C -0.54392 -0.16943 -0.52776 H -0.6493 -1.24637 -0.60372 H -0.20985 0.19891 -1.49266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0847 estimate D2E/DX2 ! ! R2 R(1,3) 1.0855 estimate D2E/DX2 ! ! R3 R(1,4) 1.5088 estimate D2E/DX2 ! ! R4 R(1,14) 1.5532 estimate D2E/DX2 ! ! R5 R(4,5) 1.0769 estimate D2E/DX2 ! ! R6 R(4,6) 1.3162 estimate D2E/DX2 ! ! R7 R(6,7) 1.0747 estimate D2E/DX2 ! ! R8 R(6,8) 1.0734 estimate D2E/DX2 ! ! R9 R(9,10) 1.0747 estimate D2E/DX2 ! ! R10 R(9,11) 1.0734 estimate D2E/DX2 ! ! R11 R(9,12) 1.3162 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.5088 estimate D2E/DX2 ! ! R14 R(14,15) 1.0847 estimate D2E/DX2 ! ! R15 R(14,16) 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.7302 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9779 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4043 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9689 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.3307 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.3427 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.5122 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.6774 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8246 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3127 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3127 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8246 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.6774 estimate D2E/DX2 ! ! A17 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.5122 estimate D2E/DX2 ! ! A19 A(1,14,12) 111.3427 estimate D2E/DX2 ! ! A20 A(1,14,15) 109.4043 estimate D2E/DX2 ! ! A21 A(1,14,16) 108.3307 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.9779 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.9689 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.7302 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 174.2576 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -6.8122 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 55.7775 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -125.2923 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -64.3041 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 114.6261 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -58.2281 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -180.0 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 62.8169 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 58.955 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -62.8169 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 180.0 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 58.2281 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -58.955 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 1.1545 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.0888 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.9568 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -0.2001 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 179.9568 estimate D2E/DX2 ! ! D21 D(10,9,12,14) -1.1545 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.2001 estimate D2E/DX2 ! ! D23 D(11,9,12,14) 179.0888 estimate D2E/DX2 ! ! D24 D(9,12,14,1) -114.6261 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 6.8122 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 125.2923 estimate D2E/DX2 ! ! D27 D(13,12,14,1) 64.3041 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -174.2576 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -55.7775 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 0.543920 0.169428 0.527757 2 1 0 0.649299 1.246365 0.603717 3 1 0 0.209849 -0.198909 1.492657 4 6 0 1.870168 -0.454291 0.169159 5 1 0 1.890325 -1.531032 0.164872 6 6 0 2.956062 0.219074 -0.146646 7 1 0 2.974819 1.293553 -0.152920 8 1 0 3.872670 -0.274326 -0.408369 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -2.974819 -1.293553 0.152921 11 1 0 -3.872670 0.274326 0.408369 12 6 0 -1.870168 0.454291 -0.169159 13 1 0 -1.890325 1.531032 -0.164872 14 6 0 -0.543920 -0.169428 -0.527757 15 1 0 -0.649299 -1.246365 -0.603717 16 1 0 -0.209849 0.198909 -1.492657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084743 0.000000 3 H 1.085499 1.752754 0.000000 4 C 1.508824 2.138128 2.138580 0.000000 5 H 2.199104 3.073543 2.522214 1.076939 0.000000 6 C 2.505137 2.634298 3.225478 1.316176 2.072610 7 H 2.763376 2.445969 3.546889 2.092593 3.042269 8 H 3.486234 3.704988 4.127450 2.091875 2.416114 9 C 3.542041 3.918553 3.440224 4.832011 5.020860 10 H 3.829143 4.448442 3.624258 4.917166 4.870950 11 H 4.419448 4.629387 4.250481 5.793815 6.044064 12 C 2.528766 2.751806 2.741308 3.863948 4.265488 13 H 2.873891 2.668605 3.186036 4.265488 4.876298 14 C 1.553168 2.169903 2.156643 2.528766 2.873891 15 H 2.169903 3.059078 2.496013 2.751806 2.668605 16 H 2.156643 2.496013 3.040806 2.741308 3.186036 6 7 8 9 10 6 C 0.000000 7 H 1.074661 0.000000 8 H 1.073365 1.824729 0.000000 9 C 5.935588 6.128061 6.851473 0.000000 10 H 6.128061 6.494986 6.945644 1.074661 0.000000 11 H 6.851473 6.945644 7.807584 1.073365 1.824729 12 C 4.832011 4.917166 5.793815 1.316176 2.092593 13 H 5.020860 4.870951 6.044065 2.072610 3.042269 14 C 3.542041 3.829143 4.419448 2.505137 2.763376 15 H 3.918553 4.448442 4.629388 2.634298 2.445969 16 H 3.440224 3.624258 4.250481 3.225478 3.546889 11 12 13 14 15 11 H 0.000000 12 C 2.091875 0.000000 13 H 2.416114 1.076939 0.000000 14 C 3.486234 1.508824 2.199104 0.000000 15 H 3.704988 2.138128 3.073543 1.084743 0.000000 16 H 4.127450 2.138580 2.522214 1.085499 1.752754 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 0.543920 0.169428 0.527757 2 1 0 0.649299 1.246365 0.603717 3 1 0 0.209849 -0.198909 1.492657 4 6 0 1.870168 -0.454291 0.169159 5 1 0 1.890325 -1.531032 0.164872 6 6 0 2.956062 0.219074 -0.146646 7 1 0 2.974819 1.293553 -0.152920 8 1 0 3.872670 -0.274326 -0.408369 9 6 0 -2.956062 -0.219074 0.146646 10 1 0 -2.974819 -1.293553 0.152920 11 1 0 -3.872670 0.274326 0.408369 12 6 0 -1.870168 0.454291 -0.169159 13 1 0 -1.890325 1.531032 -0.164872 14 6 0 -0.543920 -0.169428 -0.527757 15 1 0 -0.649299 -1.246365 -0.603717 16 1 0 -0.209849 0.198909 -1.492657 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8982990 1.3639929 1.3467953 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 213.0951676319 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 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) = -234.609552474 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 -- -10.18344 -10.18325 -10.18231 -10.18231 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71176 -0.63161 Alpha occ. eigenvalues -- -0.55832 -0.54966 -0.47883 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40210 -0.40155 -0.38033 -0.35151 -0.34134 Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24776 Alpha virt. eigenvalues -- 0.02329 0.03340 0.11078 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15611 0.16316 0.19168 0.19235 Alpha virt. eigenvalues -- 0.19684 0.20899 0.24090 0.29671 0.31579 Alpha virt. eigenvalues -- 0.37755 0.38181 0.48663 0.50985 0.53039 Alpha virt. eigenvalues -- 0.53210 0.54915 0.58113 0.60411 0.60611 Alpha virt. eigenvalues -- 0.65291 0.67148 0.68469 0.69639 0.70097 Alpha virt. eigenvalues -- 0.75211 0.76900 0.79562 0.84323 0.85746 Alpha virt. eigenvalues -- 0.87449 0.88796 0.90955 0.91332 0.94482 Alpha virt. eigenvalues -- 0.94560 0.96764 0.97899 1.00196 1.11373 Alpha virt. eigenvalues -- 1.18452 1.19755 1.31232 1.32482 1.34811 Alpha virt. eigenvalues -- 1.37448 1.47128 1.49150 1.60032 1.61915 Alpha virt. eigenvalues -- 1.68262 1.71882 1.75971 1.84540 1.91071 Alpha virt. eigenvalues -- 1.92665 1.95268 2.00615 2.00718 2.02945 Alpha virt. eigenvalues -- 2.10831 2.14555 2.21390 2.25220 2.26395 Alpha virt. eigenvalues -- 2.37028 2.38050 2.43402 2.47896 2.51583 Alpha virt. eigenvalues -- 2.61155 2.64068 2.79167 2.80635 2.87303 Alpha virt. eigenvalues -- 2.94857 4.11923 4.14382 4.19003 4.33379 Alpha virt. eigenvalues -- 4.40026 4.51772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051678 0.369322 0.364655 0.389223 -0.057378 -0.032597 2 H 0.369322 0.594804 -0.035762 -0.037322 0.005548 -0.007224 3 H 0.364655 -0.035762 0.592129 -0.031337 -0.002380 0.001495 4 C 0.389223 -0.037322 -0.031337 4.758325 0.368944 0.696081 5 H -0.057378 0.005548 -0.002380 0.368944 0.610574 -0.049092 6 C -0.032597 -0.007224 0.001495 0.696081 -0.049092 4.993783 7 H -0.013611 0.007238 0.000174 -0.035493 0.006650 0.370525 8 H 0.005341 0.000047 -0.000224 -0.024945 -0.008985 0.366700 9 C -0.002439 0.000078 0.002034 -0.000024 0.000001 -0.000002 10 H 0.000233 0.000025 0.000101 -0.000013 0.000000 0.000000 11 H -0.000113 0.000005 -0.000066 0.000002 0.000000 0.000000 12 C -0.043170 -0.002156 0.000365 0.004243 0.000007 -0.000024 13 H -0.001890 0.003950 -0.000183 0.000007 0.000006 0.000001 14 C 0.355105 -0.038289 -0.043130 -0.043170 -0.001890 -0.002439 15 H -0.038289 0.005532 -0.004709 -0.002156 0.003950 0.000078 16 H -0.043130 -0.004709 0.006383 0.000365 -0.000183 0.002034 7 8 9 10 11 12 1 C -0.013611 0.005341 -0.002439 0.000233 -0.000113 -0.043170 2 H 0.007238 0.000047 0.000078 0.000025 0.000005 -0.002156 3 H 0.000174 -0.000224 0.002034 0.000101 -0.000066 0.000365 4 C -0.035493 -0.024945 -0.000024 -0.000013 0.000002 0.004243 5 H 0.006650 -0.008985 0.000001 0.000000 0.000000 0.000007 6 C 0.370525 0.366700 -0.000002 0.000000 0.000000 -0.000024 7 H 0.575942 -0.045743 0.000000 0.000000 0.000000 -0.000013 8 H -0.045743 0.570552 0.000000 0.000000 0.000000 0.000002 9 C 0.000000 0.000000 4.993783 0.370525 0.366700 0.696081 10 H 0.000000 0.000000 0.370525 0.575942 -0.045743 -0.035493 11 H 0.000000 0.000000 0.366700 -0.045743 0.570552 -0.024945 12 C -0.000013 0.000002 0.696081 -0.035493 -0.024945 4.758325 13 H 0.000000 0.000000 -0.049092 0.006650 -0.008985 0.368944 14 C 0.000233 -0.000113 -0.032597 -0.013611 0.005341 0.389223 15 H 0.000025 0.000005 -0.007224 0.007238 0.000047 -0.037322 16 H 0.000101 -0.000066 0.001495 0.000174 -0.000224 -0.031337 13 14 15 16 1 C -0.001890 0.355105 -0.038289 -0.043130 2 H 0.003950 -0.038289 0.005532 -0.004709 3 H -0.000183 -0.043130 -0.004709 0.006383 4 C 0.000007 -0.043170 -0.002156 0.000365 5 H 0.000006 -0.001890 0.003950 -0.000183 6 C 0.000001 -0.002439 0.000078 0.002034 7 H 0.000000 0.000233 0.000025 0.000101 8 H 0.000000 -0.000113 0.000005 -0.000066 9 C -0.049092 -0.032597 -0.007224 0.001495 10 H 0.006650 -0.013611 0.007238 0.000174 11 H -0.008985 0.005341 0.000047 -0.000224 12 C 0.368944 0.389223 -0.037322 -0.031337 13 H 0.610574 -0.057378 0.005548 -0.002380 14 C -0.057378 5.051678 0.369322 0.364655 15 H 0.005548 0.369322 0.594804 -0.035762 16 H -0.002380 0.364655 -0.035762 0.592129 Mulliken charges: 1 1 C -0.302940 2 H 0.138910 3 H 0.150454 4 C -0.042731 5 H 0.124226 6 C -0.339319 7 H 0.133972 8 H 0.137428 9 C -0.339319 10 H 0.133972 11 H 0.137428 12 C -0.042731 13 H 0.124226 14 C -0.302940 15 H 0.138910 16 H 0.150454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013575 4 C 0.081495 6 C -0.067920 9 C -0.067920 12 C 0.081495 14 C -0.013575 Electronic spatial extent (au): = 908.1216 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= -38.4347 YY= -35.6251 ZZ= -40.3337 XY= -0.1189 XZ= -1.2053 YZ= -0.2582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3036 YY= 2.5061 ZZ= -2.2025 XY= -0.1189 XZ= -1.2053 YZ= -0.2582 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= -1014.8668 YYYY= -98.7775 ZZZZ= -86.3742 XXXY= -6.2774 XXXZ= -27.8166 YYYX= 0.9404 YYYZ= -0.2211 ZZZX= 0.1015 ZZZY= -1.1451 XXYY= -182.6115 XXZZ= -209.6397 YYZZ= -33.1685 XXYZ= 1.1905 YYXZ= -0.2524 ZZXY= -0.1637 N-N= 2.130951676319D+02 E-N=-9.683907734534D+02 KE= 2.325010274647D+02 Symmetry AG KE= 1.178142028309D+02 Symmetry AU KE= 1.146868246338D+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 0.003483661 -0.008565629 -0.012574602 2 1 0.000988982 0.008110263 0.001403011 3 1 -0.002838912 -0.002097591 0.007789647 4 6 -0.018965917 0.001618021 0.007092939 5 1 0.000411509 -0.010229960 -0.000321105 6 6 0.010339590 0.004710045 -0.002881192 7 1 0.000130049 0.010001183 0.000002911 8 1 0.008668607 -0.004415684 -0.002549706 9 6 -0.010339590 -0.004710045 0.002881192 10 1 -0.000130049 -0.010001183 -0.000002911 11 1 -0.008668607 0.004415684 0.002549706 12 6 0.018965917 -0.001618021 -0.007092939 13 1 -0.000411509 0.010229960 0.000321105 14 6 -0.003483661 0.008565629 0.012574602 15 1 -0.000988982 -0.008110263 -0.001403011 16 1 0.002838912 0.002097591 -0.007789647 ------------------------------------------------------------------- Cartesian Forces: Max 0.018965917 RMS 0.007192656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022359416 RMS 0.005328970 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27384 0.31469 0.31469 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62894 0.62894 RFO step: Lambda=-4.26433278D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02368770 RMS(Int)= 0.00008834 Iteration 2 RMS(Cart)= 0.00009126 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001713 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R2 2.05129 0.00851 0.00000 0.02379 0.02379 2.07509 R3 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84969 R4 2.93506 -0.00002 0.00000 -0.00008 -0.00008 2.93498 R5 2.03512 0.01024 0.00000 0.02782 0.02782 2.06294 R6 2.48721 0.02236 0.00000 0.03531 0.03531 2.52252 R7 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R8 2.02837 0.01005 0.00000 0.02700 0.02700 2.05537 R9 2.03081 0.01000 0.00000 0.02698 0.02698 2.05779 R10 2.02837 0.01005 0.00000 0.02700 0.02700 2.05537 R11 2.48721 0.02236 0.00000 0.03531 0.03531 2.52252 R12 2.03512 0.01024 0.00000 0.02782 0.02782 2.06294 R13 2.85126 -0.00050 0.00000 -0.00157 -0.00157 2.84969 R14 2.04987 0.00825 0.00000 0.02300 0.02300 2.07287 R15 2.05129 0.00851 0.00000 0.02379 0.02379 2.07509 A1 1.88025 -0.00009 0.00000 -0.00985 -0.00986 1.87038 A2 1.91948 -0.00120 0.00000 -0.00437 -0.00444 1.91504 A3 1.90946 -0.00024 0.00000 0.00232 0.00230 1.91176 A4 1.91932 -0.00055 0.00000 -0.00049 -0.00050 1.91882 A5 1.89073 -0.00105 0.00000 -0.00473 -0.00475 1.88597 A6 1.94330 0.00302 0.00000 0.01628 0.01624 1.95954 A7 2.01607 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A8 2.17820 0.00162 0.00000 0.00722 0.00722 2.18542 A9 2.08876 -0.00110 0.00000 -0.00540 -0.00540 2.08337 A10 2.12624 -0.00024 0.00000 -0.00145 -0.00145 2.12479 A11 2.12690 0.00035 0.00000 0.00216 0.00216 2.12906 A12 2.03004 -0.00012 0.00000 -0.00071 -0.00071 2.02933 A13 2.03004 -0.00012 0.00000 -0.00071 -0.00071 2.02933 A14 2.12624 -0.00024 0.00000 -0.00145 -0.00145 2.12479 A15 2.12690 0.00035 0.00000 0.00216 0.00216 2.12906 A16 2.08876 -0.00110 0.00000 -0.00540 -0.00540 2.08337 A17 2.17820 0.00162 0.00000 0.00722 0.00722 2.18542 A18 2.01607 -0.00052 0.00000 -0.00186 -0.00186 2.01421 A19 1.94330 0.00302 0.00000 0.01628 0.01624 1.95954 A20 1.90946 -0.00024 0.00000 0.00232 0.00230 1.91176 A21 1.89073 -0.00105 0.00000 -0.00473 -0.00475 1.88597 A22 1.91948 -0.00120 0.00000 -0.00437 -0.00444 1.91504 A23 1.91932 -0.00055 0.00000 -0.00049 -0.00050 1.91882 A24 1.88025 -0.00009 0.00000 -0.00985 -0.00986 1.87038 D1 3.04137 -0.00054 0.00000 0.00358 0.00360 3.04496 D2 -0.11890 -0.00060 0.00000 0.00122 0.00123 -0.11766 D3 0.97350 0.00063 0.00000 0.01863 0.01863 0.99214 D4 -2.18676 0.00058 0.00000 0.01627 0.01627 -2.17049 D5 -1.12232 0.00035 0.00000 0.01436 0.01435 -1.10797 D6 2.00060 0.00030 0.00000 0.01200 0.01199 2.01259 D7 -1.01627 0.00032 0.00000 0.00676 0.00680 -1.00948 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.09636 0.00083 0.00000 0.01317 0.01319 1.10955 D10 1.02896 -0.00051 0.00000 -0.00641 -0.00639 1.02257 D11 -1.09636 -0.00083 0.00000 -0.01317 -0.01319 -1.10955 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.01627 -0.00032 0.00000 -0.00676 -0.00680 1.00948 D15 -1.02896 0.00051 0.00000 0.00641 0.00639 -1.02257 D16 0.02015 0.00006 0.00000 0.00232 0.00232 0.02247 D17 -3.12569 0.00008 0.00000 0.00289 0.00289 -3.12280 D18 -3.14084 0.00002 0.00000 -0.00009 -0.00009 -3.14093 D19 -0.00349 0.00004 0.00000 0.00048 0.00048 -0.00301 D20 3.14084 -0.00002 0.00000 0.00009 0.00009 3.14093 D21 -0.02015 -0.00006 0.00000 -0.00232 -0.00232 -0.02247 D22 0.00349 -0.00004 0.00000 -0.00048 -0.00048 0.00301 D23 3.12569 -0.00008 0.00000 -0.00289 -0.00289 3.12280 D24 -2.00060 -0.00030 0.00000 -0.01200 -0.01199 -2.01259 D25 0.11890 0.00060 0.00000 -0.00122 -0.00123 0.11766 D26 2.18676 -0.00058 0.00000 -0.01627 -0.01627 2.17049 D27 1.12232 -0.00035 0.00000 -0.01436 -0.01435 1.10797 D28 -3.04137 0.00054 0.00000 -0.00358 -0.00360 -3.04496 D29 -0.97350 -0.00063 0.00000 -0.01863 -0.01863 -0.99214 Item Value Threshold Converged? Maximum Force 0.022359 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.078626 0.001800 NO RMS Displacement 0.023652 0.001200 NO Predicted change in Energy=-2.159271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551257 0.168660 0.520308 2 1 0 0.660855 1.257260 0.598778 3 1 0 0.216457 -0.194867 1.500899 4 6 0 1.879364 -0.452438 0.167594 5 1 0 1.898242 -1.543897 0.158258 6 6 0 2.986657 0.224153 -0.145432 7 1 0 3.011374 1.312807 -0.147885 8 1 0 3.914277 -0.279060 -0.408656 9 6 0 -2.986657 -0.224153 0.145432 10 1 0 -3.011374 -1.312807 0.147885 11 1 0 -3.914277 0.279060 0.408656 12 6 0 -1.879364 0.452438 -0.167594 13 1 0 -1.898242 1.543897 -0.158258 14 6 0 -0.551257 -0.168660 -0.520308 15 1 0 -0.660855 -1.257260 -0.598778 16 1 0 -0.216457 0.194867 -1.500899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096914 0.000000 3 H 1.098090 1.766348 0.000000 4 C 1.507991 2.143304 2.146929 0.000000 5 H 2.208687 3.093810 2.539876 1.091662 0.000000 6 C 2.525364 2.651511 3.249614 1.334862 2.098303 7 H 2.794232 2.466887 3.578146 2.120628 3.081159 8 H 3.517575 3.736303 4.162615 2.122026 2.446549 9 C 3.579339 3.962883 3.478230 4.871423 5.060052 10 H 3.876310 4.504866 3.674143 4.965878 4.915063 11 H 4.468293 4.682398 4.298902 5.844611 6.096823 12 C 2.541979 2.772684 2.755964 3.880617 4.285072 13 H 2.889943 2.684071 3.201258 4.285072 4.903870 14 C 1.553126 2.180553 2.162255 2.541979 2.889943 15 H 2.180553 3.082834 2.511374 2.772684 2.684071 16 H 2.162255 2.511374 3.057793 2.755964 3.201258 6 7 8 9 10 6 C 0.000000 7 H 1.088937 0.000000 8 H 1.087654 1.848587 0.000000 9 C 5.997170 6.198762 6.923360 0.000000 10 H 6.198762 6.576840 7.024458 1.088937 0.000000 11 H 6.923360 7.024458 7.890865 1.087654 1.848587 12 C 4.871423 4.965878 5.844611 1.334862 2.120628 13 H 5.060052 4.915063 6.096823 2.098303 3.081159 14 C 3.579339 3.876310 4.468293 2.525364 2.794232 15 H 3.962883 4.504866 4.682398 2.651511 2.466887 16 H 3.478230 3.674143 4.298902 3.249614 3.578146 11 12 13 14 15 11 H 0.000000 12 C 2.122026 0.000000 13 H 2.446549 1.091662 0.000000 14 C 3.517575 1.507991 2.208687 0.000000 15 H 3.736303 2.143304 3.093810 1.096914 0.000000 16 H 4.162615 2.146929 2.539876 1.098090 1.766348 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 0.551257 0.168660 0.520308 2 1 0 0.660855 1.257260 0.598778 3 1 0 0.216457 -0.194867 1.500899 4 6 0 1.879364 -0.452438 0.167594 5 1 0 1.898242 -1.543897 0.158258 6 6 0 2.986657 0.224153 -0.145432 7 1 0 3.011374 1.312807 -0.147885 8 1 0 3.914277 -0.279060 -0.408656 9 6 0 -2.986657 -0.224153 0.145432 10 1 0 -3.011374 -1.312807 0.147885 11 1 0 -3.914277 0.279060 0.408656 12 6 0 -1.879364 0.452438 -0.167594 13 1 0 -1.898242 1.543897 -0.158258 14 6 0 -0.551257 -0.168660 -0.520308 15 1 0 -0.660855 -1.257260 -0.598778 16 1 0 -0.216457 0.194867 -1.500899 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8620966 1.3408511 1.3227627 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 211.4185155835 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000100 -0.000321 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) = -234.611617161 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 0.000997526 -0.001741303 -0.003012699 2 1 -0.000182944 0.000450463 0.000382945 3 1 0.000057602 0.000279888 0.000774212 4 6 -0.000925178 0.001803255 0.000343651 5 1 0.000663719 -0.000006413 -0.000381374 6 6 -0.000562762 -0.000972389 0.000258888 7 1 -0.000344732 -0.000282418 0.000038607 8 1 -0.000527319 -0.000033607 0.000312607 9 6 0.000562762 0.000972389 -0.000258888 10 1 0.000344732 0.000282418 -0.000038607 11 1 0.000527319 0.000033607 -0.000312607 12 6 0.000925178 -0.001803255 -0.000343651 13 1 -0.000663719 0.000006413 0.000381374 14 6 -0.000997526 0.001741303 0.003012699 15 1 0.000182944 -0.000450463 -0.000382945 16 1 -0.000057602 -0.000279888 -0.000774212 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012699 RMS 0.000932865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001986257 RMS 0.000583384 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3747D-01 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04089 Eigenvalues --- 0.04091 0.05359 0.05418 0.09240 0.09252 Eigenvalues --- 0.12786 0.12804 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21831 0.21956 Eigenvalues --- 0.22001 0.22005 0.27279 0.30875 0.31469 Eigenvalues --- 0.34862 0.35338 0.35395 0.35427 0.36367 Eigenvalues --- 0.36369 0.36647 0.36698 0.36808 0.37723 Eigenvalues --- 0.62894 0.67143 RFO step: Lambda=-1.00572335D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01744. Iteration 1 RMS(Cart)= 0.00906645 RMS(Int)= 0.00003564 Iteration 2 RMS(Cart)= 0.00004882 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07287 0.00046 -0.00040 0.00214 0.00174 2.07460 R2 2.07509 0.00058 -0.00041 0.00252 0.00210 2.07719 R3 2.84969 -0.00184 0.00003 -0.00579 -0.00577 2.84392 R4 2.93498 -0.00155 0.00000 -0.00558 -0.00558 2.92941 R5 2.06294 0.00002 -0.00049 0.00111 0.00063 2.06357 R6 2.52252 -0.00199 -0.00062 -0.00175 -0.00237 2.52016 R7 2.05779 -0.00029 -0.00047 0.00025 -0.00022 2.05757 R8 2.05537 -0.00051 -0.00047 -0.00033 -0.00081 2.05456 R9 2.05779 -0.00029 -0.00047 0.00025 -0.00022 2.05757 R10 2.05537 -0.00051 -0.00047 -0.00033 -0.00081 2.05456 R11 2.52252 -0.00199 -0.00062 -0.00175 -0.00237 2.52016 R12 2.06294 0.00002 -0.00049 0.00111 0.00063 2.06357 R13 2.84969 -0.00184 0.00003 -0.00579 -0.00577 2.84392 R14 2.07287 0.00046 -0.00040 0.00214 0.00174 2.07460 R15 2.07509 0.00058 -0.00041 0.00252 0.00210 2.07719 A1 1.87038 -0.00024 0.00017 -0.00550 -0.00533 1.86506 A2 1.91504 0.00002 0.00008 0.00118 0.00125 1.91629 A3 1.91176 -0.00009 -0.00004 0.00040 0.00036 1.91212 A4 1.91882 -0.00022 0.00001 -0.00122 -0.00121 1.91761 A5 1.88597 0.00013 0.00008 0.00125 0.00133 1.88730 A6 1.95954 0.00038 -0.00028 0.00346 0.00317 1.96270 A7 2.01421 0.00076 0.00003 0.00463 0.00466 2.01887 A8 2.18542 0.00000 -0.00013 0.00030 0.00017 2.18560 A9 2.08337 -0.00076 0.00009 -0.00487 -0.00478 2.07859 A10 2.12479 -0.00025 0.00003 -0.00161 -0.00158 2.12321 A11 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A12 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 A13 2.02933 0.00044 0.00001 0.00266 0.00267 2.03200 A14 2.12479 -0.00025 0.00003 -0.00161 -0.00158 2.12321 A15 2.12906 -0.00019 -0.00004 -0.00106 -0.00110 2.12796 A16 2.08337 -0.00076 0.00009 -0.00487 -0.00478 2.07859 A17 2.18542 0.00000 -0.00013 0.00030 0.00017 2.18560 A18 2.01421 0.00076 0.00003 0.00463 0.00466 2.01887 A19 1.95954 0.00038 -0.00028 0.00346 0.00317 1.96270 A20 1.91176 -0.00009 -0.00004 0.00040 0.00036 1.91212 A21 1.88597 0.00013 0.00008 0.00125 0.00133 1.88730 A22 1.91504 0.00002 0.00008 0.00118 0.00125 1.91629 A23 1.91882 -0.00022 0.00001 -0.00122 -0.00121 1.91761 A24 1.87038 -0.00024 0.00017 -0.00550 -0.00533 1.86506 D1 3.04496 -0.00011 -0.00006 0.01106 0.01099 3.05596 D2 -0.11766 -0.00006 -0.00002 0.01437 0.01435 -0.10331 D3 0.99214 0.00031 -0.00032 0.01778 0.01745 1.00959 D4 -2.17049 0.00036 -0.00028 0.02109 0.02081 -2.14968 D5 -1.10797 0.00005 -0.00025 0.01476 0.01451 -1.09346 D6 2.01259 0.00010 -0.00021 0.01807 0.01787 2.03046 D7 -1.00948 0.00022 -0.00012 0.00412 0.00401 -1.00547 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.10955 0.00027 -0.00023 0.00563 0.00541 1.11495 D10 1.02257 -0.00005 0.00011 -0.00151 -0.00140 1.02117 D11 -1.10955 -0.00027 0.00023 -0.00563 -0.00541 -1.11495 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.00948 -0.00022 0.00012 -0.00412 -0.00401 1.00547 D15 -1.02257 0.00005 -0.00011 0.00151 0.00140 -1.02117 D16 0.02247 -0.00008 -0.00004 -0.00321 -0.00324 0.01923 D17 -3.12280 -0.00017 -0.00005 -0.00592 -0.00597 -3.12877 D18 -3.14093 -0.00001 0.00000 0.00033 0.00033 -3.14060 D19 -0.00301 -0.00010 -0.00001 -0.00238 -0.00240 -0.00541 D20 3.14093 0.00001 0.00000 -0.00033 -0.00033 3.14060 D21 -0.02247 0.00008 0.00004 0.00321 0.00324 -0.01923 D22 0.00301 0.00010 0.00001 0.00238 0.00240 0.00541 D23 3.12280 0.00017 0.00005 0.00592 0.00597 3.12877 D24 -2.01259 -0.00010 0.00021 -0.01807 -0.01787 -2.03046 D25 0.11766 0.00006 0.00002 -0.01437 -0.01435 0.10331 D26 2.17049 -0.00036 0.00028 -0.02109 -0.02081 2.14968 D27 1.10797 -0.00005 0.00025 -0.01476 -0.01451 1.09346 D28 -3.04496 0.00011 0.00006 -0.01106 -0.01099 -3.05596 D29 -0.99214 -0.00031 0.00032 -0.01778 -0.01745 -1.00959 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.025970 0.001800 NO RMS Displacement 0.009067 0.001200 NO Predicted change in Energy=-5.182379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553977 0.171154 0.514371 2 1 0 0.662737 1.261080 0.588321 3 1 0 0.225925 -0.184202 1.501464 4 6 0 1.878263 -0.450385 0.161100 5 1 0 1.899095 -1.542055 0.144515 6 6 0 2.987935 0.224064 -0.142643 7 1 0 3.014194 1.312558 -0.138304 8 1 0 3.915061 -0.281262 -0.401770 9 6 0 -2.987935 -0.224064 0.142643 10 1 0 -3.014194 -1.312558 0.138304 11 1 0 -3.915061 0.281262 0.401770 12 6 0 -1.878263 0.450385 -0.161100 13 1 0 -1.899095 1.542055 -0.144515 14 6 0 -0.553977 -0.171154 -0.514371 15 1 0 -0.662737 -1.261080 -0.588321 16 1 0 -0.225925 0.184202 -1.501464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097833 0.000000 3 H 1.099204 1.764504 0.000000 4 C 1.504940 2.142227 2.144213 0.000000 5 H 2.209349 3.095661 2.546483 1.091995 0.000000 6 C 2.521630 2.648822 3.240134 1.333609 2.094567 7 H 2.789526 2.461704 3.564207 2.118478 3.077702 8 H 3.512959 3.733191 4.152282 2.119899 2.439702 9 C 3.583227 3.966319 3.489538 4.871493 5.061637 10 H 3.882611 4.510648 3.691851 4.967897 4.918650 11 H 4.471812 4.685198 4.309727 5.844299 6.098777 12 C 2.539689 2.770476 2.755798 3.876427 4.281548 13 H 2.886358 2.679362 3.194514 4.281548 4.901176 14 C 1.550176 2.178902 2.161482 2.539689 2.886358 15 H 2.178902 3.082638 2.513282 2.770476 2.679362 16 H 2.161482 2.513282 3.058997 2.755798 3.194514 6 7 8 9 10 6 C 0.000000 7 H 1.088819 0.000000 8 H 1.087228 1.849659 0.000000 9 C 5.999436 6.202071 6.924667 0.000000 10 H 6.202071 6.580973 7.026367 1.088819 0.000000 11 H 6.924667 7.026367 7.891320 1.087228 1.849659 12 C 4.871493 4.967897 5.844299 1.333609 2.118478 13 H 5.061637 4.918650 6.098777 2.094567 3.077702 14 C 3.583227 3.882611 4.471812 2.521630 2.789526 15 H 3.966319 4.510648 4.685198 2.648822 2.461704 16 H 3.489538 3.691851 4.309727 3.240134 3.564207 11 12 13 14 15 11 H 0.000000 12 C 2.119899 0.000000 13 H 2.439702 1.091995 0.000000 14 C 3.512959 1.504940 2.209349 0.000000 15 H 3.733191 2.142227 3.095661 1.097833 0.000000 16 H 4.152282 2.144213 2.546483 1.099204 1.764504 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 0.553977 0.171154 0.514371 2 1 0 0.662737 1.261080 0.588321 3 1 0 0.225925 -0.184202 1.501464 4 6 0 1.878263 -0.450385 0.161100 5 1 0 1.899095 -1.542055 0.144515 6 6 0 2.987935 0.224064 -0.142643 7 1 0 3.014194 1.312558 -0.138304 8 1 0 3.915061 -0.281262 -0.401770 9 6 0 -2.987935 -0.224064 0.142643 10 1 0 -3.014194 -1.312558 0.138304 11 1 0 -3.915061 0.281262 0.401770 12 6 0 -1.878263 0.450385 -0.161100 13 1 0 -1.899095 1.542055 -0.144515 14 6 0 -0.553977 -0.171154 -0.514371 15 1 0 -0.662737 -1.261080 -0.588321 16 1 0 -0.225925 0.184202 -1.501464 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0065560 1.3409702 1.3221089 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 211.5671944072 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 -0.000187 -0.000083 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) = -234.611685956 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 0.000100354 -0.000555905 -0.000973257 2 1 -0.000019310 -0.000016615 0.000097457 3 1 0.000052093 0.000183934 0.000196065 4 6 -0.000273146 0.000296212 0.000179879 5 1 0.000111721 0.000138441 -0.000187661 6 6 0.000269468 -0.000063027 0.000125526 7 1 -0.000069936 -0.000194810 -0.000053185 8 1 -0.000234582 0.000051395 0.000099721 9 6 -0.000269468 0.000063027 -0.000125526 10 1 0.000069936 0.000194810 0.000053185 11 1 0.000234582 -0.000051395 -0.000099721 12 6 0.000273146 -0.000296212 -0.000179879 13 1 -0.000111721 -0.000138441 0.000187661 14 6 -0.000100354 0.000555905 0.000973257 15 1 0.000019310 0.000016615 -0.000097457 16 1 -0.000052093 -0.000183934 -0.000196065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973257 RMS 0.000275277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422907 RMS 0.000143129 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= -6.88D-05 DEPred=-5.18D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 5.6756D-01 1.8275D-01 Trust test= 1.33D+00 RLast= 6.09D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00469 0.00649 0.01703 0.01707 Eigenvalues --- 0.03144 0.03198 0.03198 0.03219 0.04059 Eigenvalues --- 0.04060 0.04992 0.05405 0.09165 0.09291 Eigenvalues --- 0.12813 0.12879 0.15591 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21267 0.21947 Eigenvalues --- 0.22000 0.22035 0.27108 0.31469 0.31923 Eigenvalues --- 0.35064 0.35338 0.35427 0.35490 0.36367 Eigenvalues --- 0.36435 0.36647 0.36714 0.36808 0.37358 Eigenvalues --- 0.62894 0.68138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.83524679D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51648 -0.51648 Iteration 1 RMS(Cart)= 0.01174172 RMS(Int)= 0.00004893 Iteration 2 RMS(Cart)= 0.00006911 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 ClnCor: largest displacement from symmetrization is 5.94D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07460 -0.00001 0.00090 -0.00041 0.00049 2.07509 R2 2.07719 0.00010 0.00109 -0.00004 0.00104 2.07824 R3 2.84392 -0.00031 -0.00298 0.00060 -0.00238 2.84154 R4 2.92941 -0.00042 -0.00288 -0.00033 -0.00321 2.92620 R5 2.06357 -0.00013 0.00033 -0.00046 -0.00013 2.06344 R6 2.52016 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R7 2.05757 -0.00020 -0.00012 -0.00042 -0.00053 2.05704 R8 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 R9 2.05757 -0.00020 -0.00012 -0.00042 -0.00053 2.05704 R10 2.05456 -0.00025 -0.00042 -0.00041 -0.00083 2.05373 R11 2.52016 -0.00017 -0.00122 0.00087 -0.00035 2.51980 R12 2.06357 -0.00013 0.00033 -0.00046 -0.00013 2.06344 R13 2.84392 -0.00031 -0.00298 0.00060 -0.00238 2.84154 R14 2.07460 -0.00001 0.00090 -0.00041 0.00049 2.07509 R15 2.07719 0.00010 0.00109 -0.00004 0.00104 2.07824 A1 1.86506 -0.00007 -0.00275 -0.00134 -0.00409 1.86097 A2 1.91629 -0.00012 0.00065 -0.00107 -0.00043 1.91586 A3 1.91212 -0.00003 0.00019 0.00039 0.00057 1.91269 A4 1.91761 -0.00011 -0.00063 -0.00011 -0.00074 1.91687 A5 1.88730 -0.00003 0.00069 -0.00017 0.00052 1.88782 A6 1.96270 0.00033 0.00164 0.00213 0.00376 1.96647 A7 2.01887 0.00009 0.00241 -0.00067 0.00173 2.02060 A8 2.18560 0.00015 0.00009 0.00110 0.00118 2.18678 A9 2.07859 -0.00024 -0.00247 -0.00042 -0.00289 2.07570 A10 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A11 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A12 2.03200 0.00008 0.00138 -0.00019 0.00119 2.03319 A13 2.03200 0.00008 0.00138 -0.00019 0.00119 2.03319 A14 2.12321 -0.00002 -0.00082 0.00039 -0.00043 2.12278 A15 2.12796 -0.00006 -0.00057 -0.00019 -0.00076 2.12720 A16 2.07859 -0.00024 -0.00247 -0.00042 -0.00289 2.07570 A17 2.18560 0.00015 0.00009 0.00110 0.00118 2.18678 A18 2.01887 0.00009 0.00241 -0.00067 0.00173 2.02060 A19 1.96270 0.00033 0.00164 0.00213 0.00376 1.96647 A20 1.91212 -0.00003 0.00019 0.00039 0.00057 1.91269 A21 1.88730 -0.00003 0.00069 -0.00017 0.00052 1.88782 A22 1.91629 -0.00012 0.00065 -0.00107 -0.00043 1.91586 A23 1.91761 -0.00011 -0.00063 -0.00011 -0.00074 1.91687 A24 1.86506 -0.00007 -0.00275 -0.00134 -0.00409 1.86097 D1 3.05596 -0.00004 0.00568 0.01141 0.01708 3.07304 D2 -0.10331 -0.00002 0.00741 0.01168 0.01910 -0.08421 D3 1.00959 0.00018 0.00901 0.01373 0.02274 1.03233 D4 -2.14968 0.00019 0.01075 0.01401 0.02476 -2.12492 D5 -1.09346 0.00007 0.00749 0.01260 0.02010 -1.07336 D6 2.03046 0.00009 0.00923 0.01288 0.02211 2.05257 D7 -1.00547 0.00006 0.00207 0.00036 0.00243 -1.00304 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11495 0.00011 0.00279 0.00147 0.00427 1.11922 D10 1.02117 -0.00005 -0.00072 -0.00111 -0.00183 1.01933 D11 -1.11495 -0.00011 -0.00279 -0.00147 -0.00427 -1.11922 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.00547 -0.00006 -0.00207 -0.00036 -0.00243 1.00304 D15 -1.02117 0.00005 0.00072 0.00111 0.00183 -1.01933 D16 0.01923 -0.00007 -0.00167 -0.00241 -0.00408 0.01515 D17 -3.12877 -0.00004 -0.00308 0.00001 -0.00307 -3.13183 D18 -3.14060 -0.00005 0.00017 -0.00213 -0.00196 3.14063 D19 -0.00541 -0.00002 -0.00124 0.00029 -0.00095 -0.00635 D20 3.14060 0.00005 -0.00017 0.00213 0.00196 -3.14063 D21 -0.01923 0.00007 0.00167 0.00241 0.00408 -0.01515 D22 0.00541 0.00002 0.00124 -0.00029 0.00095 0.00635 D23 3.12877 0.00004 0.00308 -0.00001 0.00307 3.13183 D24 -2.03046 -0.00009 -0.00923 -0.01288 -0.02211 -2.05257 D25 0.10331 0.00002 -0.00741 -0.01168 -0.01910 0.08421 D26 2.14968 -0.00019 -0.01075 -0.01401 -0.02476 2.12492 D27 1.09346 -0.00007 -0.00749 -0.01260 -0.02010 1.07336 D28 -3.05596 0.00004 -0.00568 -0.01141 -0.01708 -3.07304 D29 -1.00959 -0.00018 -0.00901 -0.01373 -0.02274 -1.03233 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.032145 0.001800 NO RMS Displacement 0.011734 0.001200 NO Predicted change in Energy=-1.724020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557538 0.174801 0.507978 2 1 0 0.666168 1.265474 0.574576 3 1 0 0.236720 -0.170712 1.501536 4 6 0 1.879911 -0.447375 0.154031 5 1 0 1.899140 -1.538809 0.127505 6 6 0 2.993929 0.224652 -0.138127 7 1 0 3.023943 1.312710 -0.126086 8 1 0 3.919699 -0.283060 -0.395599 9 6 0 -2.993929 -0.224652 0.138127 10 1 0 -3.023943 -1.312710 0.126086 11 1 0 -3.919699 0.283060 0.395599 12 6 0 -1.879911 0.447375 -0.154031 13 1 0 -1.899140 1.538809 -0.127505 14 6 0 -0.557538 -0.174801 -0.507978 15 1 0 -0.666168 -1.265474 -0.574576 16 1 0 -0.236720 0.170712 -1.501536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098091 0.000000 3 H 1.099755 1.762473 0.000000 4 C 1.503680 2.141001 2.142986 0.000000 5 H 2.209325 3.095819 2.554073 1.091926 0.000000 6 C 2.521099 2.647590 3.232184 1.333421 2.092586 7 H 2.789270 2.460135 3.552226 2.117822 3.075817 8 H 3.511440 3.731576 4.144403 2.118921 2.435816 9 C 3.592948 3.975836 3.506977 4.878953 5.066483 10 H 3.896863 4.523836 3.718594 4.979696 4.928272 11 H 4.479955 4.693329 4.324907 5.850416 6.103275 12 C 2.540416 2.771764 2.757365 3.877080 4.278483 13 H 2.880906 2.673655 3.184043 4.278483 4.895272 14 C 1.548478 2.178020 2.160788 2.540416 2.880906 15 H 2.178020 3.082429 2.514746 2.771764 2.673655 16 H 2.160788 2.514746 3.059273 2.757365 3.184043 6 7 8 9 10 6 C 0.000000 7 H 1.088539 0.000000 8 H 1.086790 1.849729 0.000000 9 C 6.011044 6.216758 6.934445 0.000000 10 H 6.216758 6.597981 7.038927 1.088539 0.000000 11 H 6.934445 7.038927 7.899534 1.086790 1.849729 12 C 4.878953 4.979696 5.850416 1.333421 2.117822 13 H 5.066483 4.928272 6.103275 2.092586 3.075817 14 C 3.592948 3.896863 4.479955 2.521099 2.789270 15 H 3.975836 4.523836 4.693329 2.647590 2.460135 16 H 3.506977 3.718594 4.324907 3.232184 3.552226 11 12 13 14 15 11 H 0.000000 12 C 2.118921 0.000000 13 H 2.435816 1.091926 0.000000 14 C 3.511440 1.503680 2.209325 0.000000 15 H 3.731576 2.141001 3.095819 1.098091 0.000000 16 H 4.144403 2.142986 2.554073 1.099755 1.762473 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 0.557538 0.174801 0.507978 2 1 0 0.666168 1.265474 0.574576 3 1 0 0.236720 -0.170712 1.501536 4 6 0 1.879911 -0.447375 0.154031 5 1 0 1.899140 -1.538809 0.127505 6 6 0 2.993929 0.224652 -0.138127 7 1 0 3.023943 1.312710 -0.126086 8 1 0 3.919699 -0.283060 -0.395599 9 6 0 -2.993929 -0.224652 0.138127 10 1 0 -3.023943 -1.312710 0.126086 11 1 0 -3.919699 0.283060 0.395599 12 6 0 -1.879911 0.447375 -0.154031 13 1 0 -1.899140 1.538809 -0.127505 14 6 0 -0.557538 -0.174801 -0.507978 15 1 0 -0.666168 -1.265474 -0.574576 16 1 0 -0.236720 0.170712 -1.501536 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1759669 1.3373809 1.3176674 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 211.5460054776 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 -0.000104 -0.000182 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611706141 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000324438 0.000231359 0.000264527 2 1 0.000021961 -0.000070546 -0.000081936 3 1 0.000067302 -0.000001518 -0.000049252 4 6 0.000197547 -0.000253900 -0.000147475 5 1 -0.000116164 0.000031962 -0.000019355 6 6 0.000031027 0.000153131 0.000067698 7 1 0.000049265 -0.000004259 -0.000032335 8 1 0.000037291 -0.000000284 0.000017065 9 6 -0.000031027 -0.000153131 -0.000067698 10 1 -0.000049265 0.000004259 0.000032335 11 1 -0.000037291 0.000000284 -0.000017065 12 6 -0.000197547 0.000253900 0.000147475 13 1 0.000116164 -0.000031962 0.000019355 14 6 0.000324438 -0.000231359 -0.000264527 15 1 -0.000021961 0.000070546 0.000081936 16 1 -0.000067302 0.000001518 0.000049252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324438 RMS 0.000132632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232148 RMS 0.000064572 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= -2.02D-05 DEPred=-1.72D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.6756D-01 2.2443D-01 Trust test= 1.17D+00 RLast= 7.48D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00323 0.00649 0.01693 0.01704 Eigenvalues --- 0.03126 0.03198 0.03198 0.03221 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09186 0.09335 Eigenvalues --- 0.12842 0.12907 0.15941 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21789 0.21943 Eigenvalues --- 0.22000 0.22040 0.27157 0.31469 0.33668 Eigenvalues --- 0.35282 0.35338 0.35427 0.35818 0.36367 Eigenvalues --- 0.36529 0.36647 0.36759 0.36808 0.37466 Eigenvalues --- 0.62894 0.69607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.08751986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36177 -0.48950 0.12774 Iteration 1 RMS(Cart)= 0.00607515 RMS(Int)= 0.00001234 Iteration 2 RMS(Cart)= 0.00001820 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07509 -0.00007 -0.00005 0.00000 -0.00004 2.07505 R2 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 R3 2.84154 0.00023 -0.00013 0.00036 0.00024 2.84178 R4 2.92620 0.00001 -0.00045 -0.00032 -0.00077 2.92543 R5 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R6 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R7 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R8 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R9 2.05704 0.00000 -0.00016 0.00012 -0.00005 2.05699 R10 2.05373 0.00003 -0.00020 0.00018 -0.00002 2.05372 R11 2.51980 0.00016 0.00017 -0.00005 0.00013 2.51993 R12 2.06344 -0.00003 -0.00013 0.00008 -0.00004 2.06340 R13 2.84154 0.00023 -0.00013 0.00036 0.00024 2.84178 R14 2.07509 -0.00007 -0.00005 0.00000 -0.00004 2.07505 R15 2.07824 -0.00006 0.00011 -0.00004 0.00007 2.07831 A1 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 A2 1.91586 -0.00001 -0.00032 0.00010 -0.00021 1.91564 A3 1.91269 0.00002 0.00016 0.00012 0.00029 1.91298 A4 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91630 A5 1.88782 0.00003 0.00002 0.00040 0.00042 1.88825 A6 1.96647 -0.00005 0.00096 -0.00079 0.00017 1.96664 A7 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A8 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A9 2.07570 0.00011 -0.00043 0.00067 0.00023 2.07594 A10 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A11 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A12 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A13 2.03319 -0.00005 0.00009 -0.00014 -0.00005 2.03314 A14 2.12278 0.00007 0.00005 0.00032 0.00037 2.12314 A15 2.12720 -0.00002 -0.00013 -0.00018 -0.00031 2.12689 A16 2.07570 0.00011 -0.00043 0.00067 0.00023 2.07594 A17 2.18678 0.00000 0.00041 -0.00030 0.00011 2.18689 A18 2.02060 -0.00011 0.00003 -0.00035 -0.00032 2.02028 A19 1.96647 -0.00005 0.00096 -0.00079 0.00017 1.96664 A20 1.91269 0.00002 0.00016 0.00012 0.00029 1.91298 A21 1.88782 0.00003 0.00002 0.00040 0.00042 1.88825 A22 1.91586 -0.00001 -0.00032 0.00010 -0.00021 1.91564 A23 1.91687 -0.00001 -0.00011 -0.00046 -0.00057 1.91630 A24 1.86097 0.00002 -0.00080 0.00070 -0.00010 1.86087 D1 3.07304 0.00003 0.00478 0.00462 0.00939 3.08243 D2 -0.08421 0.00006 0.00508 0.00654 0.01161 -0.07260 D3 1.03233 0.00002 0.00600 0.00397 0.00997 1.04231 D4 -2.12492 0.00004 0.00630 0.00590 0.01219 -2.11273 D5 -1.07336 0.00002 0.00542 0.00431 0.00972 -1.06364 D6 2.05257 0.00005 0.00572 0.00623 0.01194 2.06451 D7 -1.00304 -0.00002 0.00037 -0.00032 0.00005 -1.00299 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11922 -0.00005 0.00085 -0.00113 -0.00027 1.11895 D10 1.01933 0.00003 -0.00048 0.00080 0.00032 1.01965 D11 -1.11922 0.00005 -0.00085 0.00113 0.00027 -1.11895 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.00304 0.00002 -0.00037 0.00032 -0.00005 1.00299 D15 -1.01933 -0.00003 0.00048 -0.00080 -0.00032 -1.01965 D16 0.01515 -0.00003 -0.00106 -0.00111 -0.00217 0.01297 D17 -3.13183 -0.00003 -0.00035 -0.00230 -0.00265 -3.13448 D18 3.14063 0.00000 -0.00075 0.00086 0.00011 3.14073 D19 -0.00635 -0.00001 -0.00004 -0.00033 -0.00037 -0.00672 D20 -3.14063 0.00000 0.00075 -0.00086 -0.00011 -3.14073 D21 -0.01515 0.00003 0.00106 0.00111 0.00217 -0.01297 D22 0.00635 0.00001 0.00004 0.00033 0.00037 0.00672 D23 3.13183 0.00003 0.00035 0.00230 0.00265 3.13448 D24 -2.05257 -0.00005 -0.00572 -0.00623 -0.01194 -2.06451 D25 0.08421 -0.00006 -0.00508 -0.00654 -0.01161 0.07260 D26 2.12492 -0.00004 -0.00630 -0.00590 -0.01219 2.11273 D27 1.07336 -0.00002 -0.00542 -0.00431 -0.00972 1.06364 D28 -3.07304 -0.00003 -0.00478 -0.00462 -0.00939 -3.08243 D29 -1.03233 -0.00002 -0.00600 -0.00397 -0.00997 -1.04231 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016042 0.001800 NO RMS Displacement 0.006074 0.001200 NO Predicted change in Energy=-2.446542D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558967 0.177196 0.505260 2 1 0 0.667574 1.268135 0.566966 3 1 0 0.242042 -0.164225 1.501521 4 6 0 1.880649 -0.445966 0.149934 5 1 0 1.897591 -1.537300 0.119016 6 6 0 2.996894 0.225119 -0.136132 7 1 0 3.029393 1.313020 -0.119510 8 1 0 3.922367 -0.283635 -0.392578 9 6 0 -2.996894 -0.225119 0.136132 10 1 0 -3.029393 -1.313020 0.119510 11 1 0 -3.922367 0.283635 0.392578 12 6 0 -1.880649 0.445966 -0.149934 13 1 0 -1.897591 1.537300 -0.119016 14 6 0 -0.558967 -0.177196 -0.505260 15 1 0 -0.667574 -1.268135 -0.566966 16 1 0 -0.242042 0.164225 -1.501521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098067 0.000000 3 H 1.099794 1.762421 0.000000 4 C 1.503805 2.140937 2.142708 0.000000 5 H 2.209206 3.095814 2.556853 1.091903 0.000000 6 C 2.521343 2.647256 3.228422 1.333489 2.092770 7 H 2.789881 2.459970 3.546734 2.118076 3.076068 8 H 3.511543 3.731272 4.140853 2.118792 2.435800 9 C 3.597536 3.980421 3.515495 4.882560 5.067356 10 H 3.904597 4.531020 3.732556 4.986103 4.932086 11 H 4.484014 4.697574 4.332740 5.853733 6.104305 12 C 2.540324 2.771885 2.757799 3.877219 4.275602 13 H 2.876505 2.668911 3.177948 4.275602 4.890115 14 C 1.548071 2.177855 2.160777 2.540324 2.876505 15 H 2.177855 3.082383 2.514887 2.771885 2.668911 16 H 2.160777 2.514887 3.059490 2.757799 3.177948 6 7 8 9 10 6 C 0.000000 7 H 1.088514 0.000000 8 H 1.086781 1.849669 0.000000 9 C 6.016838 6.224738 6.939678 0.000000 10 H 6.224738 6.607730 7.046193 1.088514 0.000000 11 H 6.939678 7.046193 7.904310 1.086781 1.849669 12 C 4.882560 4.986103 5.853733 1.333489 2.118076 13 H 5.067356 4.932086 6.104305 2.092770 3.076068 14 C 3.597536 3.904597 4.484014 2.521343 2.789881 15 H 3.980421 4.531020 4.697574 2.647256 2.459970 16 H 3.515495 3.732556 4.332740 3.228422 3.546734 11 12 13 14 15 11 H 0.000000 12 C 2.118792 0.000000 13 H 2.435800 1.091903 0.000000 14 C 3.511543 1.503805 2.209206 0.000000 15 H 3.731272 2.140937 3.095814 1.098067 0.000000 16 H 4.140853 2.142708 2.556853 1.099794 1.762421 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 0.558967 0.177196 0.505260 2 1 0 0.667574 1.268135 0.566966 3 1 0 0.242042 -0.164225 1.501521 4 6 0 1.880649 -0.445966 0.149934 5 1 0 1.897591 -1.537300 0.119016 6 6 0 2.996894 0.225119 -0.136132 7 1 0 3.029393 1.313020 -0.119510 8 1 0 3.922367 -0.283635 -0.392578 9 6 0 -2.996894 -0.225119 0.136132 10 1 0 -3.029393 -1.313020 0.119510 11 1 0 -3.922367 0.283635 0.392578 12 6 0 -1.880649 0.445966 -0.149934 13 1 0 -1.897591 1.537300 -0.119016 14 6 0 -0.558967 -0.177196 -0.505260 15 1 0 -0.667574 -1.268135 -0.566966 16 1 0 -0.242042 0.164225 -1.501521 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2494401 1.3356563 1.3154600 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 211.5127475539 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000093 -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) = -234.611709802 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 -0.000173758 0.000185051 0.000223292 2 1 0.000014993 -0.000052679 -0.000057079 3 1 0.000032145 -0.000017501 -0.000053941 4 6 0.000223018 -0.000128993 -0.000050054 5 1 -0.000080599 0.000015442 -0.000009900 6 6 -0.000028344 0.000045519 0.000061892 7 1 0.000024157 0.000003074 -0.000021609 8 1 0.000041295 0.000005783 -0.000026434 9 6 0.000028344 -0.000045519 -0.000061892 10 1 -0.000024157 -0.000003074 0.000021609 11 1 -0.000041295 -0.000005783 0.000026434 12 6 -0.000223018 0.000128993 0.000050054 13 1 0.000080599 -0.000015442 0.000009900 14 6 0.000173758 -0.000185051 -0.000223292 15 1 -0.000014993 0.000052679 0.000057079 16 1 -0.000032145 0.000017501 0.000053941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223292 RMS 0.000093702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193039 RMS 0.000045818 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= -3.66D-06 DEPred=-2.45D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 5.6756D-01 1.1399D-01 Trust test= 1.50D+00 RLast= 3.80D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00649 0.01704 0.01749 Eigenvalues --- 0.03141 0.03198 0.03198 0.03295 0.04026 Eigenvalues --- 0.04028 0.05313 0.05392 0.09197 0.09338 Eigenvalues --- 0.12843 0.12903 0.15965 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16140 0.21746 0.21943 Eigenvalues --- 0.22000 0.22063 0.27492 0.31469 0.32416 Eigenvalues --- 0.35103 0.35338 0.35427 0.35451 0.36367 Eigenvalues --- 0.36415 0.36647 0.36705 0.36808 0.37783 Eigenvalues --- 0.62894 0.68575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.18086531D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48289 -0.43177 -0.15901 0.10788 Iteration 1 RMS(Cart)= 0.00293848 RMS(Int)= 0.00000314 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 4.64D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07505 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R2 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 R3 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R4 2.92543 0.00009 0.00007 0.00010 0.00017 2.92560 R5 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R6 2.51993 0.00006 0.00030 -0.00027 0.00003 2.51995 R7 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R8 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R9 2.05699 0.00000 -0.00003 0.00001 -0.00001 2.05698 R10 2.05372 0.00004 0.00004 0.00008 0.00011 2.05383 R11 2.51993 0.00006 0.00030 -0.00027 0.00003 2.51995 R12 2.06340 -0.00002 -0.00010 0.00003 -0.00006 2.06333 R13 2.84178 0.00019 0.00061 0.00013 0.00074 2.84252 R14 2.07505 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R15 2.07831 -0.00005 -0.00014 -0.00001 -0.00015 2.07816 A1 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 A2 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A3 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A4 1.91630 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A5 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A6 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A7 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A8 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A9 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A10 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A11 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A12 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 A13 2.03314 -0.00004 -0.00025 -0.00001 -0.00026 2.03287 A14 2.12314 0.00002 0.00033 -0.00012 0.00021 2.12335 A15 2.12689 0.00002 -0.00007 0.00013 0.00006 2.12695 A16 2.07594 0.00008 0.00048 0.00012 0.00060 2.07654 A17 2.18689 0.00000 0.00010 -0.00010 0.00000 2.18689 A18 2.02028 -0.00008 -0.00057 -0.00004 -0.00060 2.01968 A19 1.96664 -0.00001 -0.00007 -0.00010 -0.00016 1.96648 A20 1.91298 0.00000 0.00013 -0.00004 0.00009 1.91307 A21 1.88825 0.00000 0.00009 0.00006 0.00015 1.88840 A22 1.91564 -0.00001 -0.00026 0.00007 -0.00019 1.91545 A23 1.91630 -0.00001 -0.00018 -0.00022 -0.00040 1.91589 A24 1.86087 0.00003 0.00032 0.00024 0.00056 1.86143 D1 3.08243 0.00003 0.00422 0.00143 0.00565 3.08808 D2 -0.07260 0.00002 0.00504 0.00054 0.00557 -0.06703 D3 1.04231 0.00001 0.00410 0.00122 0.00532 1.04762 D4 -2.11273 0.00000 0.00491 0.00033 0.00524 -2.10749 D5 -1.06364 0.00002 0.00416 0.00136 0.00552 -1.05812 D6 2.06451 0.00001 0.00497 0.00047 0.00544 2.06995 D7 -1.00299 -0.00002 -0.00028 -0.00001 -0.00029 -1.00328 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11895 -0.00003 -0.00050 -0.00031 -0.00080 1.11815 D10 1.01965 0.00002 0.00021 0.00030 0.00051 1.02016 D11 -1.11895 0.00003 0.00050 0.00031 0.00080 -1.11815 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.00299 0.00002 0.00028 0.00001 0.00029 1.00328 D15 -1.01965 -0.00002 -0.00021 -0.00030 -0.00051 -1.02016 D16 0.01297 -0.00001 -0.00091 0.00018 -0.00073 0.01225 D17 -3.13448 0.00002 -0.00079 0.00099 0.00020 -3.13428 D18 3.14073 -0.00002 -0.00008 -0.00073 -0.00082 3.13992 D19 -0.00672 0.00001 0.00003 0.00007 0.00011 -0.00661 D20 -3.14073 0.00002 0.00008 0.00073 0.00082 -3.13992 D21 -0.01297 0.00001 0.00091 -0.00018 0.00073 -0.01225 D22 0.00672 -0.00001 -0.00003 -0.00007 -0.00011 0.00661 D23 3.13448 -0.00002 0.00079 -0.00099 -0.00020 3.13428 D24 -2.06451 -0.00001 -0.00497 -0.00047 -0.00544 -2.06995 D25 0.07260 -0.00002 -0.00504 -0.00054 -0.00557 0.06703 D26 2.11273 0.00000 -0.00491 -0.00033 -0.00524 2.10749 D27 1.06364 -0.00002 -0.00416 -0.00136 -0.00552 1.05812 D28 -3.08243 -0.00003 -0.00422 -0.00143 -0.00565 -3.08808 D29 -1.04231 -0.00001 -0.00410 -0.00122 -0.00532 -1.04762 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007757 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-7.230453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559542 0.178538 0.504218 2 1 0 0.668154 1.269534 0.563127 3 1 0 0.244295 -0.161077 1.501541 4 6 0 1.881236 -0.445301 0.148472 5 1 0 1.896386 -1.536549 0.114911 6 6 0 2.998476 0.225317 -0.134856 7 1 0 3.032158 1.313142 -0.116171 8 1 0 3.923683 -0.283741 -0.391909 9 6 0 -2.998476 -0.225317 0.134856 10 1 0 -3.032158 -1.313142 0.116171 11 1 0 -3.923683 0.283741 0.391909 12 6 0 -1.881236 0.445301 -0.148472 13 1 0 -1.896386 1.536549 -0.114911 14 6 0 -0.559542 -0.178538 -0.504218 15 1 0 -0.668154 -1.269534 -0.563127 16 1 0 -0.244295 0.161077 -1.501541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.504197 2.141067 2.142698 0.000000 5 H 2.209126 3.095732 2.558138 1.091869 0.000000 6 C 2.521707 2.647257 3.226858 1.333503 2.093123 7 H 2.790347 2.460053 3.544361 2.118202 3.076381 8 H 3.512007 3.731384 4.139819 2.118892 2.436459 9 C 3.599864 3.982735 3.519591 4.884688 5.067485 10 H 3.908452 4.534567 3.739204 4.989552 4.933604 11 H 4.485866 4.699583 4.336034 5.855583 6.104374 12 C 2.540584 2.772206 2.758282 3.877828 4.274053 13 H 2.873864 2.666064 3.174487 4.274053 4.886908 14 C 1.548159 2.177930 2.160909 2.540584 2.873864 15 H 2.177930 3.082375 2.514775 2.772206 2.666064 16 H 2.160909 2.514775 3.059576 2.758282 3.174487 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 H 1.086841 1.849563 0.000000 9 C 6.019905 6.228838 6.942420 0.000000 10 H 6.228838 6.612661 7.049932 1.088507 0.000000 11 H 6.942420 7.049932 7.906805 1.086841 1.849563 12 C 4.884688 4.989552 5.855583 1.333503 2.118202 13 H 5.067485 4.933604 6.104374 2.093123 3.076381 14 C 3.599864 3.908452 4.485866 2.521707 2.790347 15 H 3.982735 4.534567 4.699583 2.647257 2.460053 16 H 3.519591 3.739204 4.336034 3.226858 3.544361 11 12 13 14 15 11 H 0.000000 12 C 2.118892 0.000000 13 H 2.436459 1.091869 0.000000 14 C 3.512007 1.504197 2.209126 0.000000 15 H 3.731384 2.141067 3.095732 1.097970 0.000000 16 H 4.139819 2.142698 2.558138 1.099715 1.762648 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 0.559542 0.178538 0.504218 2 1 0 0.668154 1.269534 0.563127 3 1 0 0.244295 -0.161077 1.501541 4 6 0 1.881236 -0.445301 0.148472 5 1 0 1.896386 -1.536549 0.114911 6 6 0 2.998476 0.225317 -0.134856 7 1 0 3.032158 1.313142 -0.116171 8 1 0 3.923683 -0.283741 -0.391909 9 6 0 -2.998476 -0.225317 0.134856 10 1 0 -3.032158 -1.313142 0.116171 11 1 0 -3.923683 0.283741 0.391909 12 6 0 -1.881236 0.445301 -0.148472 13 1 0 -1.896386 1.536549 -0.114911 14 6 0 -0.559542 -0.178538 -0.504218 15 1 0 -0.668154 -1.269534 -0.563127 16 1 0 -0.244295 0.161077 -1.501541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792158 1.3346628 1.3142541 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 211.4826884135 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\anti_2_reop_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = -234.611710616 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 -0.000011036 0.000012501 0.000034059 2 1 0.000001986 -0.000005085 -0.000006150 3 1 -0.000007031 0.000000207 -0.000002593 4 6 0.000017504 0.000006311 -0.000029399 5 1 -0.000007874 -0.000003125 0.000010282 6 6 -0.000013319 -0.000014672 -0.000009015 7 1 0.000002715 0.000004278 0.000004931 8 1 0.000008247 0.000006028 0.000004548 9 6 0.000013319 0.000014672 0.000009015 10 1 -0.000002715 -0.000004278 -0.000004931 11 1 -0.000008247 -0.000006028 -0.000004548 12 6 -0.000017504 -0.000006311 0.000029399 13 1 0.000007874 0.000003125 -0.000010282 14 6 0.000011036 -0.000012501 -0.000034059 15 1 -0.000001986 0.000005085 0.000006150 16 1 0.000007031 -0.000000207 0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034059 RMS 0.000012246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015039 RMS 0.000006121 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= -8.14D-07 DEPred=-7.23D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.91D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00235 0.00649 0.01705 0.01765 Eigenvalues --- 0.03140 0.03198 0.03198 0.03340 0.04029 Eigenvalues --- 0.04032 0.04838 0.05392 0.09213 0.09336 Eigenvalues --- 0.12841 0.12928 0.14634 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21580 0.21944 Eigenvalues --- 0.22000 0.22051 0.27200 0.30216 0.31469 Eigenvalues --- 0.35056 0.35338 0.35418 0.35427 0.36367 Eigenvalues --- 0.36425 0.36647 0.36709 0.36808 0.37862 Eigenvalues --- 0.62894 0.68103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.93471272D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89720 0.20384 -0.13210 0.02709 0.00398 Iteration 1 RMS(Cart)= 0.00007975 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R2 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 R3 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R4 2.92560 0.00000 0.00003 0.00000 0.00003 2.92563 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R6 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R7 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R8 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R9 2.05698 0.00000 0.00001 0.00000 0.00001 2.05699 R10 2.05383 0.00000 0.00002 0.00000 0.00001 2.05384 R11 2.51995 0.00000 0.00003 -0.00004 -0.00001 2.51995 R12 2.06333 0.00000 0.00000 0.00000 0.00000 2.06334 R13 2.84252 0.00001 0.00004 0.00002 0.00006 2.84258 R14 2.07486 -0.00001 -0.00001 -0.00001 -0.00002 2.07484 R15 2.07816 0.00000 -0.00002 0.00001 -0.00001 2.07815 A1 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 A2 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A3 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A4 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A5 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A6 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A7 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A8 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A9 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A10 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A11 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A12 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A13 2.03287 -0.00001 -0.00003 -0.00002 -0.00005 2.03282 A14 2.12335 0.00000 0.00004 -0.00006 -0.00003 2.12332 A15 2.12695 0.00001 -0.00001 0.00009 0.00008 2.12703 A16 2.07654 0.00001 0.00007 0.00002 0.00009 2.07663 A17 2.18689 0.00000 -0.00003 0.00002 -0.00001 2.18688 A18 2.01968 -0.00001 -0.00004 -0.00003 -0.00008 2.01960 A19 1.96648 -0.00002 -0.00010 0.00000 -0.00009 1.96638 A20 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91306 A21 1.88840 0.00000 0.00001 -0.00002 -0.00002 1.88838 A22 1.91545 0.00000 0.00001 -0.00003 -0.00003 1.91542 A23 1.91589 0.00001 0.00001 0.00007 0.00008 1.91597 A24 1.86143 0.00000 0.00008 0.00000 0.00008 1.86151 D1 3.08808 0.00000 -0.00021 0.00004 -0.00016 3.08792 D2 -0.06703 0.00001 -0.00005 0.00009 0.00004 -0.06699 D3 1.04762 -0.00001 -0.00032 0.00002 -0.00030 1.04733 D4 -2.10749 0.00000 -0.00016 0.00007 -0.00009 -2.10758 D5 -1.05812 0.00000 -0.00027 0.00000 -0.00027 -1.05839 D6 2.06995 0.00000 -0.00011 0.00004 -0.00007 2.06988 D7 -1.00328 -0.00001 -0.00006 -0.00005 -0.00011 -1.00339 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.11815 0.00000 -0.00010 0.00002 -0.00008 1.11807 D10 1.02016 0.00000 0.00004 -0.00008 -0.00003 1.02013 D11 -1.11815 0.00000 0.00010 -0.00002 0.00008 -1.11807 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.00328 0.00001 0.00006 0.00005 0.00011 1.00339 D15 -1.02016 0.00000 -0.00004 0.00008 0.00003 -1.02013 D16 0.01225 0.00000 -0.00001 0.00005 0.00004 0.01229 D17 -3.13428 -0.00001 -0.00017 -0.00004 -0.00021 -3.13449 D18 3.13992 0.00001 0.00015 0.00010 0.00025 3.14017 D19 -0.00661 0.00000 -0.00001 0.00001 0.00000 -0.00661 D20 -3.13992 -0.00001 -0.00015 -0.00010 -0.00025 -3.14017 D21 -0.01225 0.00000 0.00001 -0.00005 -0.00004 -0.01229 D22 0.00661 0.00000 0.00001 -0.00001 0.00000 0.00661 D23 3.13428 0.00001 0.00017 0.00004 0.00021 3.13449 D24 -2.06995 0.00000 0.00011 -0.00004 0.00007 -2.06988 D25 0.06703 -0.00001 0.00005 -0.00009 -0.00004 0.06699 D26 2.10749 0.00000 0.00016 -0.00007 0.00009 2.10758 D27 1.05812 0.00000 0.00027 0.00000 0.00027 1.05839 D28 -3.08808 0.00000 0.00021 -0.00004 0.00016 -3.08792 D29 -1.04762 0.00001 0.00032 -0.00002 0.00030 -1.04733 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.488273D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5042 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5482 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3335 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3335 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5042 -DE/DX = 0.0 ! ! R14 R(14,15) 1.098 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.747 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.6111 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.7725 -DE/DX = 0.0 ! ! A5 A(3,1,14) 108.1971 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.6709 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.719 -DE/DX = 0.0 ! ! A8 A(1,4,6) 125.2996 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.977 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.659 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8654 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.4751 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.4751 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.659 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8654 -DE/DX = 0.0 ! ! A16 A(9,12,13) 118.977 -DE/DX = 0.0 ! ! A17 A(9,12,14) 125.2996 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.719 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.6709 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.6111 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.1971 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.747 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.7725 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6521 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 176.9341 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -3.8404 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 60.0245 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -120.7501 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -60.626 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 118.5995 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -57.4837 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 64.0652 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 58.4511 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -64.0652 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 180.0 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 180.0 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 57.4837 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -58.4511 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.7016 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.5812 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 179.904 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -0.3789 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.904 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.7016 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.3789 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 179.5812 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) -118.5995 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) 3.8404 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 120.7501 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) 60.626 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -176.9341 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -60.0245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559542 0.178538 0.504218 2 1 0 0.668154 1.269534 0.563127 3 1 0 0.244295 -0.161077 1.501541 4 6 0 1.881236 -0.445301 0.148472 5 1 0 1.896386 -1.536549 0.114911 6 6 0 2.998476 0.225317 -0.134856 7 1 0 3.032158 1.313142 -0.116171 8 1 0 3.923683 -0.283741 -0.391909 9 6 0 -2.998476 -0.225317 0.134856 10 1 0 -3.032158 -1.313142 0.116171 11 1 0 -3.923683 0.283741 0.391909 12 6 0 -1.881236 0.445301 -0.148472 13 1 0 -1.896386 1.536549 -0.114911 14 6 0 -0.559542 -0.178538 -0.504218 15 1 0 -0.668154 -1.269534 -0.563127 16 1 0 -0.244295 0.161077 -1.501541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.099715 1.762648 0.000000 4 C 1.504197 2.141067 2.142698 0.000000 5 H 2.209126 3.095732 2.558138 1.091869 0.000000 6 C 2.521707 2.647257 3.226858 1.333503 2.093123 7 H 2.790347 2.460053 3.544361 2.118202 3.076381 8 H 3.512007 3.731384 4.139819 2.118892 2.436459 9 C 3.599864 3.982735 3.519591 4.884688 5.067485 10 H 3.908452 4.534567 3.739204 4.989552 4.933604 11 H 4.485866 4.699583 4.336034 5.855583 6.104374 12 C 2.540584 2.772206 2.758282 3.877828 4.274053 13 H 2.873864 2.666064 3.174487 4.274053 4.886908 14 C 1.548159 2.177930 2.160909 2.540584 2.873864 15 H 2.177930 3.082375 2.514775 2.772206 2.666064 16 H 2.160909 2.514775 3.059576 2.758282 3.174487 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 H 1.086841 1.849563 0.000000 9 C 6.019905 6.228838 6.942420 0.000000 10 H 6.228838 6.612661 7.049932 1.088507 0.000000 11 H 6.942420 7.049932 7.906805 1.086841 1.849563 12 C 4.884688 4.989552 5.855583 1.333503 2.118202 13 H 5.067485 4.933604 6.104374 2.093123 3.076381 14 C 3.599864 3.908452 4.485866 2.521707 2.790347 15 H 3.982735 4.534567 4.699583 2.647257 2.460053 16 H 3.519591 3.739204 4.336034 3.226858 3.544361 11 12 13 14 15 11 H 0.000000 12 C 2.118892 0.000000 13 H 2.436459 1.091869 0.000000 14 C 3.512007 1.504197 2.209126 0.000000 15 H 3.731384 2.141067 3.095732 1.097970 0.000000 16 H 4.139819 2.142698 2.558138 1.099715 1.762648 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 0.559542 0.178538 0.504218 2 1 0 0.668154 1.269534 0.563127 3 1 0 0.244295 -0.161077 1.501541 4 6 0 1.881236 -0.445301 0.148472 5 1 0 1.896386 -1.536549 0.114911 6 6 0 2.998476 0.225317 -0.134856 7 1 0 3.032158 1.313142 -0.116171 8 1 0 3.923683 -0.283741 -0.391909 9 6 0 -2.998476 -0.225317 0.134856 10 1 0 -3.032158 -1.313142 0.116171 11 1 0 -3.923683 0.283741 0.391909 12 6 0 -1.881236 0.445301 -0.148472 13 1 0 -1.896386 1.536549 -0.114911 14 6 0 -0.559542 -0.178538 -0.504218 15 1 0 -0.668154 -1.269534 -0.563127 16 1 0 -0.244295 0.161077 -1.501541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792158 1.3346628 1.3142541 ********************************************************************** 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 0.367800 0.363115 0.388351 -0.056905 -0.032351 2 H 0.367800 0.597679 -0.035500 -0.037931 0.005400 -0.006769 3 H 0.363115 -0.035500 0.596246 -0.032401 -0.001955 0.000816 4 C 0.388351 -0.037931 -0.032401 4.770339 0.367101 0.685003 5 H -0.056905 0.005400 -0.001955 0.367101 0.610171 -0.047491 6 C -0.032351 -0.006769 0.000816 0.685003 -0.047491 5.007053 7 H -0.012404 0.007085 0.000154 -0.035267 0.006120 0.368719 8 H 0.004904 0.000054 -0.000207 -0.024692 -0.008205 0.365374 9 C -0.001591 0.000083 0.001649 -0.000045 0.000000 -0.000001 10 H 0.000191 0.000020 0.000066 -0.000008 0.000000 0.000000 11 H -0.000103 0.000005 -0.000051 0.000002 0.000000 0.000000 12 C -0.041024 -0.002063 0.000499 0.003959 0.000030 -0.000045 13 H -0.002108 0.004043 -0.000168 0.000030 0.000006 0.000000 14 C 0.351914 -0.038444 -0.043985 -0.041024 -0.002108 -0.001591 15 H -0.038444 0.005349 -0.004588 -0.002063 0.004043 0.000083 16 H -0.043985 -0.004588 0.006297 0.000499 -0.000168 0.001649 7 8 9 10 11 12 1 C -0.012404 0.004904 -0.001591 0.000191 -0.000103 -0.041024 2 H 0.007085 0.000054 0.000083 0.000020 0.000005 -0.002063 3 H 0.000154 -0.000207 0.001649 0.000066 -0.000051 0.000499 4 C -0.035267 -0.024692 -0.000045 -0.000008 0.000002 0.003959 5 H 0.006120 -0.008205 0.000000 0.000000 0.000000 0.000030 6 C 0.368719 0.365374 -0.000001 0.000000 0.000000 -0.000045 7 H 0.574893 -0.043779 0.000000 0.000000 0.000000 -0.000008 8 H -0.043779 0.568448 0.000000 0.000000 0.000000 0.000002 9 C 0.000000 0.000000 5.007053 0.368719 0.365374 0.685003 10 H 0.000000 0.000000 0.368719 0.574893 -0.043779 -0.035267 11 H 0.000000 0.000000 0.365374 -0.043779 0.568448 -0.024692 12 C -0.000008 0.000002 0.685003 -0.035267 -0.024692 4.770339 13 H 0.000000 0.000000 -0.047491 0.006120 -0.008205 0.367101 14 C 0.000191 -0.000103 -0.032351 -0.012404 0.004904 0.388351 15 H 0.000020 0.000005 -0.006769 0.007085 0.000054 -0.037931 16 H 0.000066 -0.000051 0.000816 0.000154 -0.000207 -0.032401 13 14 15 16 1 C -0.002108 0.351914 -0.038444 -0.043985 2 H 0.004043 -0.038444 0.005349 -0.004588 3 H -0.000168 -0.043985 -0.004588 0.006297 4 C 0.000030 -0.041024 -0.002063 0.000499 5 H 0.000006 -0.002108 0.004043 -0.000168 6 C 0.000000 -0.001591 0.000083 0.001649 7 H 0.000000 0.000191 0.000020 0.000066 8 H 0.000000 -0.000103 0.000005 -0.000051 9 C -0.047491 -0.032351 -0.006769 0.000816 10 H 0.006120 -0.012404 0.007085 0.000154 11 H -0.008205 0.004904 0.000054 -0.000207 12 C 0.367101 0.388351 -0.037931 -0.032401 13 H 0.610171 -0.056905 0.005400 -0.001955 14 C -0.056905 5.054553 0.367800 0.363115 15 H 0.005400 0.367800 0.597679 -0.035500 16 H -0.001955 0.363115 -0.035500 0.596246 Mulliken charges: 1 1 C -0.301914 2 H 0.137778 3 H 0.150014 4 C -0.041852 5 H 0.123961 6 C -0.340448 7 H 0.134210 8 H 0.138250 9 C -0.340448 10 H 0.134210 11 H 0.138250 12 C -0.041852 13 H 0.123961 14 C -0.301914 15 H 0.137778 16 H 0.150014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014122 4 C 0.082109 6 C -0.067987 9 C -0.067987 12 C 0.082109 14 C -0.014122 Electronic spatial extent (au): = 926.3302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3815 YY= -35.7641 ZZ= -40.5726 XY= -0.0844 XZ= -1.1489 YZ= -0.0984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1422 YY= 2.4753 ZZ= -2.3332 XY= -0.0844 XZ= -1.1489 YZ= -0.0984 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= -1038.4859 YYYY= -100.1633 ZZZZ= -84.1758 XXXY= -8.1933 XXXZ= -27.8979 YYYX= -0.5466 YYYZ= -0.9709 ZZZX= 0.2422 ZZZY= -2.0724 XXYY= -187.2969 XXZZ= -215.8099 YYZZ= -33.3333 XXYZ= 1.7575 YYXZ= -0.3380 ZZXY= -0.9010 N-N= 2.114826884135D+02 E-N=-9.649319185615D+02 KE= 2.322230530841D+02 Symmetry AG KE= 1.176806070921D+02 Symmetry AU KE= 1.145424459920D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C6H10|JO1213|07-De c-2015|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.5595418557,0.1785384535,0.5042180471| H,0.6681542725,1.2695344077,0.5631266905|H,0.2442948689,-0.1610773842, 1.5015410195|C,1.8812363623,-0.445301344,0.1484720463|H,1.8963855285,- 1.5365493799,0.1149110666|C,2.9984764938,0.2253172536,-0.1348556516|H, 3.0321578447,1.3131423743,-0.1161709463|H,3.923683383,-0.2837405331,-0 .3919089179|C,-2.998476493,-0.2253172536,0.1348556486|H,-3.0321578438, -1.3131423743,0.1161709432|H,-3.9236833822,0.2837405331,0.3919089148|C ,-1.8812363614,0.445301344,-0.1484720494|H,-1.8963855277,1.5365493799, -0.1149110696|C,-0.5595418548,-0.1785384535,-0.5042180501|H,-0.6681542 716,-1.2695344077,-0.5631266935|H,-0.244294868,0.1610773842,-1.5015410 225||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=7.636e-0 09|RMSF=1.225e-005|Dipole=0.,0.,0.|Quadrupole=-0.1056872,1.8403518,-1. 7346646,-0.0627697,-0.854207,-0.0731384|PG=CI [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 16:30:36 2015.