Entering Link 1 = C:\G03W\l1.exe PID= 4180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 04-Nov-2010 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\shl108\Desktop\Computational Lab 3\DFToptimisation.chk --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-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 2.95654 0.21897 -0.14666 H 2.97526 1.29345 -0.15348 H 3.87309 -0.27463 -0.4082 C 1.87046 -0.45421 0.1693 H 1.89061 -1.53096 0.16574 C 0.54393 0.16988 0.52727 H 0.64951 1.24691 0.60217 H 0.21027 -0.19697 1.49295 C -0.54393 -0.16988 -0.52727 H -0.64951 -1.24691 -0.60217 H -0.21027 0.19697 -1.49295 C -1.87046 0.45421 -0.1693 H -1.89061 1.53096 -0.16574 C -2.95654 -0.21897 0.14666 H -2.97526 -1.29345 0.15348 H -3.87309 0.27463 0.4082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5091 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5527 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5091 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3187 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8191 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8619 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.677 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8019 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5127 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9634 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9646 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3624 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.699 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4109 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3532 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4109 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3532 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3624 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.699 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9634 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9646 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5127 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8191 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.948 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.158 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1732 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0672 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.7896 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -125.22 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6602 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.2751 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 55.8448 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.275 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.229 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9332 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 62.8378 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.229 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.8378 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.9332 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.275 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6602 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2751 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7896 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8448 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.22 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.158 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0672 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.948 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1732 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 2.956538 0.218971 -0.146658 2 1 0 2.975256 1.293447 -0.153479 3 1 0 3.873089 -0.274627 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890611 -1.530956 0.165736 6 6 0 0.543927 0.169880 0.527274 7 1 0 0.649513 1.246906 0.602174 8 1 0 0.210269 -0.196970 1.492952 9 6 0 -0.543927 -0.169880 -0.527274 10 1 0 -0.649513 -1.246906 -0.602174 11 1 0 -0.210269 0.196970 -1.492952 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530956 -0.165736 14 6 0 -2.956538 -0.218971 0.146658 15 1 0 -2.975256 -1.293447 0.153479 16 1 0 -3.873089 0.274627 0.408198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074661 0.000000 3 H 1.073363 1.824786 0.000000 4 C 1.316267 2.092620 2.091952 0.000000 5 H 2.072689 3.042303 2.416193 1.076940 0.000000 6 C 2.505451 2.763546 3.486548 1.509084 2.199343 7 H 2.634343 2.445866 3.705045 2.138200 3.073650 8 H 3.225418 3.546439 4.127548 2.138801 2.522809 9 C 3.542504 3.829583 4.419863 2.528904 2.873981 10 H 3.919170 4.449008 4.629999 2.752060 2.668820 11 H 3.441171 3.625469 4.251225 2.741639 3.186012 12 C 4.832785 4.917884 5.794540 3.864510 4.266008 13 H 5.021605 4.871675 6.044763 4.266008 4.876763 14 C 5.936522 6.128921 6.852355 4.832785 5.021605 15 H 6.128921 6.495756 6.946460 4.917884 4.871675 16 H 6.852355 6.946460 7.808423 5.794540 6.044763 6 7 8 9 10 6 C 0.000000 7 H 1.084778 0.000000 8 H 1.085560 1.752483 0.000000 9 C 1.552719 2.169617 2.156585 0.000000 10 H 2.169617 3.058926 2.496227 1.084778 0.000000 11 H 2.156585 2.496227 3.040997 1.085560 1.752483 12 C 2.528904 2.752060 2.741639 1.509084 2.138200 13 H 2.873981 2.668820 3.186012 2.199343 3.073650 14 C 3.542504 3.919170 3.441171 2.505451 2.634343 15 H 3.829583 4.449008 3.625469 2.763546 2.445866 16 H 4.419863 4.629999 4.251225 3.486548 3.705045 11 12 13 14 15 11 H 0.000000 12 C 2.138801 0.000000 13 H 2.522809 1.076940 0.000000 14 C 3.225418 1.316267 2.072689 0.000000 15 H 3.546439 2.092620 3.042303 1.074661 0.000000 16 H 4.127548 2.091952 2.416193 1.073363 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.956538 0.218971 -0.146658 2 1 0 2.975256 1.293447 -0.153479 3 1 0 3.873089 -0.274627 -0.408198 4 6 0 1.870465 -0.454210 0.169303 5 1 0 1.890611 -1.530956 0.165736 6 6 0 0.543927 0.169880 0.527274 7 1 0 0.649513 1.246906 0.602174 8 1 0 0.210269 -0.196970 1.492952 9 6 0 -0.543927 -0.169880 -0.527274 10 1 0 -0.649513 -1.246906 -0.602174 11 1 0 -0.210269 0.196970 -1.492952 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530956 -0.165736 14 6 0 -2.956538 -0.218971 0.146658 15 1 0 -2.975256 -1.293447 0.153479 16 1 0 -3.873089 0.274627 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037763 1.3636355 1.3463991 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814059400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (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) (AU) (AG) (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. 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. Keep R1 integrals in memory in canonical form, NReq= 20575235. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609561887 A.U. after 13 cycles Convg = 0.2461D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** 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 -10.18326 -10.18234 -10.18234 -10.17031 Alpha occ. eigenvalues -- -10.17031 -0.81013 -0.77122 -0.71178 -0.63157 Alpha occ. eigenvalues -- -0.55832 -0.54968 -0.47879 -0.46002 -0.44101 Alpha occ. eigenvalues -- -0.40208 -0.40157 -0.38038 -0.35152 -0.34128 Alpha occ. eigenvalues -- -0.32613 -0.26171 -0.24780 Alpha virt. eigenvalues -- 0.02329 0.03335 0.11081 0.11819 0.13256 Alpha virt. eigenvalues -- 0.15105 0.15609 0.16310 0.19168 0.19230 Alpha virt. eigenvalues -- 0.19684 0.20897 0.24106 0.29670 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48662 0.50992 0.53035 Alpha virt. eigenvalues -- 0.53213 0.54912 0.58120 0.60412 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70101 Alpha virt. eigenvalues -- 0.75202 0.76891 0.79560 0.84321 0.85745 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90949 0.91330 0.94478 Alpha virt. eigenvalues -- 0.94560 0.96762 0.97898 1.00190 1.11365 Alpha virt. eigenvalues -- 1.18442 1.19751 1.31215 1.32472 1.34789 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49148 1.60044 1.61907 Alpha virt. eigenvalues -- 1.68256 1.71871 1.75976 1.84547 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95284 2.00597 2.00696 2.02942 Alpha virt. eigenvalues -- 2.10822 2.14562 2.21375 2.25208 2.26395 Alpha virt. eigenvalues -- 2.37012 2.38036 2.43387 2.47888 2.51601 Alpha virt. eigenvalues -- 2.61151 2.64055 2.79157 2.80617 2.87281 Alpha virt. eigenvalues -- 2.94839 4.11911 4.14373 4.19007 4.33363 Alpha virt. eigenvalues -- 4.40020 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993769 0.370518 0.366708 0.696039 -0.049092 -0.032572 2 H 0.370518 0.575916 -0.045736 -0.035486 0.006649 -0.013608 3 H 0.366708 -0.045736 0.570528 -0.024954 -0.008982 0.005337 4 C 0.696039 -0.035486 -0.024954 4.758486 0.368933 0.389184 5 H -0.049092 0.006649 -0.008982 0.368933 0.610556 -0.057368 6 C -0.032572 -0.013608 0.005337 0.389184 -0.057368 5.051551 7 H -0.007220 0.007239 0.000047 -0.037323 0.005546 0.369315 8 H 0.001488 0.000174 -0.000224 -0.031333 -0.002371 0.364658 9 C -0.002430 0.000233 -0.000112 -0.043144 -0.001889 0.355180 10 H 0.000078 0.000025 0.000005 -0.002161 0.003951 -0.038309 11 H 0.002029 0.000100 -0.000066 0.000365 -0.000183 -0.043128 12 C -0.000024 -0.000013 0.000002 0.004240 0.000007 -0.043144 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002430 15 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000112 7 8 9 10 11 12 1 C -0.007220 0.001488 -0.002430 0.000078 0.002029 -0.000024 2 H 0.007239 0.000174 0.000233 0.000025 0.000100 -0.000013 3 H 0.000047 -0.000224 -0.000112 0.000005 -0.000066 0.000002 4 C -0.037323 -0.031333 -0.043144 -0.002161 0.000365 0.004240 5 H 0.005546 -0.002371 -0.001889 0.003951 -0.000183 0.000007 6 C 0.369315 0.364658 0.355180 -0.038309 -0.043128 -0.043144 7 H 0.594887 -0.035796 -0.038309 0.005538 -0.004715 -0.002161 8 H -0.035796 0.592170 -0.043128 -0.004715 0.006384 0.000365 9 C -0.038309 -0.043128 5.051551 0.369315 0.364658 0.389184 10 H 0.005538 -0.004715 0.369315 0.594887 -0.035796 -0.037323 11 H -0.004715 0.006384 0.364658 -0.035796 0.592170 -0.031333 12 C -0.002161 0.000365 0.389184 -0.037323 -0.031333 4.758486 13 H 0.003951 -0.000183 -0.057368 0.005546 -0.002371 0.368933 14 C 0.000078 0.002029 -0.032572 -0.007220 0.001488 0.696039 15 H 0.000025 0.000100 -0.013608 0.007239 0.000174 -0.035486 16 H 0.000005 -0.000066 0.005337 0.000047 -0.000224 -0.024954 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 -0.000013 0.000002 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002430 0.000233 -0.000112 7 H 0.003951 0.000078 0.000025 0.000005 8 H -0.000183 0.002029 0.000100 -0.000066 9 C -0.057368 -0.032572 -0.013608 0.005337 10 H 0.005546 -0.007220 0.007239 0.000047 11 H -0.002371 0.001488 0.000174 -0.000224 12 C 0.368933 0.696039 -0.035486 -0.024954 13 H 0.610556 -0.049092 0.006649 -0.008982 14 C -0.049092 4.993769 0.370518 0.366708 15 H 0.006649 0.370518 0.575916 -0.045736 16 H -0.008982 0.366708 -0.045736 0.570528 Mulliken atomic charges: 1 1 C -0.339290 2 H 0.133987 3 H 0.137445 4 C -0.042819 5 H 0.124234 6 C -0.302898 7 H 0.138892 8 H 0.150448 9 C -0.302898 10 H 0.138892 11 H 0.150448 12 C -0.042819 13 H 0.124234 14 C -0.339290 15 H 0.133987 16 H 0.137445 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067858 2 H 0.000000 3 H 0.000000 4 C 0.081416 5 H 0.000000 6 C -0.013557 7 H 0.000000 8 H 0.000000 9 C -0.013557 10 H 0.000000 11 H 0.000000 12 C 0.081416 13 H 0.000000 14 C -0.067858 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3206 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= -38.4318 YY= -35.6269 ZZ= -40.3333 XY= -0.1199 XZ= -1.2059 YZ= -0.2598 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3011 YY= 2.5038 ZZ= -2.2026 XY= -0.1199 XZ= -1.2059 YZ= -0.2598 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= -1015.1185 YYYY= -98.7851 ZZZZ= -86.3319 XXXY= -6.2961 XXXZ= -27.8338 YYYX= 0.9401 YYYZ= -0.2298 ZZZX= 0.1008 ZZZY= -1.1409 XXYY= -182.6571 XXZZ= -209.6918 YYZZ= -33.1680 XXYZ= 1.1762 YYXZ= -0.2529 ZZXY= -0.1636 N-N= 2.130814059400D+02 E-N=-9.683622705192D+02 KE= 2.324998792690D+02 Symmetry AG KE= 1.178141701397D+02 Symmetry AU KE= 1.146857091293D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010218092 0.004665646 -0.002862142 2 1 0.000126181 0.010001988 -0.000012946 3 1 0.008681400 -0.004417201 -0.002526311 4 6 -0.018986187 0.001695018 0.007096428 5 1 0.000405960 -0.010232108 -0.000324644 6 6 0.003703163 -0.008505197 -0.012426371 7 1 0.000993037 0.008105752 0.001356703 8 1 -0.002863234 -0.002127446 0.007748761 9 6 -0.003703163 0.008505197 0.012426371 10 1 -0.000993037 -0.008105752 -0.001356703 11 1 0.002863234 0.002127446 -0.007748761 12 6 0.018986187 -0.001695018 -0.007096428 13 1 -0.000405960 0.010232108 0.000324644 14 6 -0.010218092 -0.004665646 0.002862142 15 1 -0.000126181 -0.010001988 0.000012946 16 1 -0.008681400 0.004417201 0.002526311 ------------------------------------------------------------------- Cartesian Forces: Max 0.018986187 RMS 0.007176709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022238833 RMS 0.005312407 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00646 0.00646 0.01713 0.01713 Eigenvalues --- 0.03196 0.03196 0.03196 0.03196 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09095 0.09095 Eigenvalues --- 0.12677 0.12677 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27421 0.31443 0.31443 Eigenvalues --- 0.35331 0.35331 0.35423 0.35423 0.36367 Eigenvalues --- 0.36367 0.36647 0.36647 0.36808 0.36808 Eigenvalues --- 0.62871 0.628711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.23819477D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02333560 RMS(Int)= 0.00008469 Iteration 2 RMS(Cart)= 0.00008686 RMS(Int)= 0.00001659 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R2 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 R3 2.48739 0.02224 0.00000 0.03514 0.03514 2.52252 R4 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R5 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R6 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R7 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R8 2.93421 0.00008 0.00000 0.00029 0.00029 2.93450 R9 2.04993 0.00824 0.00000 0.02298 0.02298 2.07291 R10 2.05141 0.00849 0.00000 0.02375 0.02375 2.07516 R11 2.85175 -0.00064 0.00000 -0.00200 -0.00200 2.84976 R12 2.03512 0.01024 0.00000 0.02783 0.02783 2.06296 R13 2.48739 0.02224 0.00000 0.03514 0.03514 2.52252 R14 2.03081 0.01000 0.00000 0.02698 0.02698 2.05780 R15 2.02836 0.01006 0.00000 0.02702 0.02702 2.05538 A1 2.03014 -0.00012 0.00000 -0.00072 -0.00072 2.02942 A2 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A3 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A4 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 A5 2.17820 0.00158 0.00000 0.00704 0.00704 2.18524 A6 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A7 1.91922 -0.00119 0.00000 -0.00430 -0.00436 1.91486 A8 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A9 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A10 1.87970 -0.00006 0.00000 -0.00938 -0.00940 1.87031 A11 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A12 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A13 1.90958 -0.00024 0.00000 0.00228 0.00225 1.91183 A14 1.89112 -0.00108 0.00000 -0.00507 -0.00509 1.88603 A15 1.94364 0.00299 0.00000 0.01604 0.01601 1.95965 A16 1.87970 -0.00006 0.00000 -0.00938 -0.00940 1.87031 A17 1.91922 -0.00119 0.00000 -0.00430 -0.00436 1.91486 A18 1.91924 -0.00053 0.00000 -0.00041 -0.00042 1.91883 A19 2.01608 -0.00050 0.00000 -0.00178 -0.00178 2.01430 A20 2.17820 0.00158 0.00000 0.00704 0.00704 2.18524 A21 2.08876 -0.00108 0.00000 -0.00530 -0.00531 2.08345 A22 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A23 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A24 2.03014 -0.00012 0.00000 -0.00072 -0.00072 2.02942 D1 -3.14068 0.00000 0.00000 -0.00056 -0.00056 -3.14124 D2 0.02021 0.00006 0.00000 0.00216 0.00215 0.02236 D3 -0.00302 0.00002 0.00000 -0.00012 -0.00012 -0.00314 D4 -3.12531 0.00007 0.00000 0.00260 0.00259 -3.12272 D5 -0.11850 -0.00058 0.00000 0.00095 0.00096 -0.11754 D6 -2.18550 0.00054 0.00000 0.01532 0.01533 -2.17017 D7 2.00120 0.00030 0.00000 0.01157 0.01156 2.01275 D8 3.04167 -0.00053 0.00000 0.00361 0.00362 3.04529 D9 0.97467 0.00060 0.00000 0.01798 0.01798 0.99266 D10 -1.12181 0.00036 0.00000 0.01423 0.01421 -1.10760 D11 1.01629 -0.00031 0.00000 -0.00667 -0.00671 1.00958 D12 -1.02858 0.00050 0.00000 0.00616 0.00613 -1.02245 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 1.09673 0.00081 0.00000 0.01283 0.01284 1.10957 D16 -1.01629 0.00031 0.00000 0.00667 0.00671 -1.00958 D17 -1.09673 -0.00081 0.00000 -0.01283 -0.01284 -1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02858 -0.00050 0.00000 -0.00616 -0.00613 1.02245 D20 1.12181 -0.00036 0.00000 -0.01423 -0.01421 1.10760 D21 -2.00120 -0.00030 0.00000 -0.01157 -0.01156 -2.01275 D22 -3.04167 0.00053 0.00000 -0.00361 -0.00362 -3.04529 D23 0.11850 0.00058 0.00000 -0.00095 -0.00096 0.11754 D24 -0.97467 -0.00060 0.00000 -0.01798 -0.01798 -0.99266 D25 2.18550 -0.00054 0.00000 -0.01532 -0.01533 2.17017 D26 -0.02021 -0.00006 0.00000 -0.00216 -0.00215 -0.02236 D27 3.12531 -0.00007 0.00000 -0.00260 -0.00259 3.12272 D28 3.14068 0.00000 0.00000 0.00056 0.00056 3.14124 D29 0.00302 -0.00002 0.00000 0.00012 0.00012 0.00314 Item Value Threshold Converged? Maximum Force 0.022239 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.077845 0.001800 NO RMS Displacement 0.023302 0.001200 NO Predicted change in Energy=-2.145543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986594 0.224026 -0.145547 2 1 0 3.011064 1.312684 -0.148928 3 1 0 3.914283 -0.279289 -0.408373 4 6 0 1.879346 -0.452425 0.167930 5 1 0 1.898187 -1.543897 0.159298 6 6 0 0.551224 0.169081 0.520016 7 1 0 0.661058 1.257759 0.597409 8 1 0 0.216454 -0.193349 1.501066 9 6 0 -0.551224 -0.169081 -0.520016 10 1 0 -0.661058 -1.257759 -0.597409 11 1 0 -0.216454 0.193349 -1.501066 12 6 0 -1.879346 0.452425 -0.167930 13 1 0 -1.898187 1.543897 -0.159298 14 6 0 -2.986594 -0.224026 0.145547 15 1 0 -3.011064 -1.312684 0.148928 16 1 0 -3.914283 0.279289 0.408373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088938 0.000000 3 H 1.087663 1.848647 0.000000 4 C 1.334860 2.120565 2.122044 0.000000 5 H 2.098360 3.081161 2.446657 1.091669 0.000000 6 C 2.525277 2.793945 3.517544 1.508026 2.208783 7 H 2.651171 2.466286 3.735986 2.143223 3.093817 8 H 3.249494 3.577774 4.162605 2.146994 2.540186 9 C 3.579234 3.875981 4.468262 2.541894 2.889844 10 H 3.962983 4.504752 4.682616 2.772717 2.684067 11 H 3.478203 3.673971 4.298879 2.755894 3.201022 12 C 4.871349 4.965533 5.844601 3.880634 4.285106 13 H 5.059974 4.914704 6.096791 4.285106 4.903920 14 C 5.997038 6.198395 6.923294 4.871349 5.059974 15 H 6.198395 6.576268 7.024167 4.965533 4.914704 16 H 6.923294 7.024167 7.890852 5.844601 6.096791 6 7 8 9 10 6 C 0.000000 7 H 1.096938 0.000000 8 H 1.098128 1.766348 0.000000 9 C 1.552872 2.180399 2.162104 0.000000 10 H 2.180399 3.082760 2.511293 1.096938 0.000000 11 H 2.162104 2.511293 3.057735 1.098128 1.766348 12 C 2.541894 2.772717 2.755894 1.508026 2.143223 13 H 2.889844 2.684067 3.201022 2.208783 3.093817 14 C 3.579234 3.962983 3.478203 2.525277 2.651171 15 H 3.875981 4.504752 3.673971 2.793945 2.466286 16 H 4.468262 4.682616 4.298879 3.517544 3.735986 11 12 13 14 15 11 H 0.000000 12 C 2.146994 0.000000 13 H 2.540186 1.091669 0.000000 14 C 3.249494 1.334860 2.098360 0.000000 15 H 3.577774 2.120565 3.081161 1.088938 0.000000 16 H 4.162605 2.122044 2.446657 1.087663 1.848647 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.986594 0.224026 -0.145547 2 1 0 3.011064 1.312684 -0.148928 3 1 0 3.914283 -0.279289 -0.408373 4 6 0 1.879346 -0.452425 0.167930 5 1 0 1.898187 -1.543897 0.159298 6 6 0 0.551224 0.169081 0.520016 7 1 0 0.661058 1.257759 0.597409 8 1 0 0.216454 -0.193349 1.501066 9 6 0 -0.551224 -0.169081 -0.520016 10 1 0 -0.661058 -1.257759 -0.597409 11 1 0 -0.216454 0.193349 -1.501066 12 6 0 -1.879346 0.452425 -0.167930 13 1 0 -1.898187 1.543897 -0.159298 14 6 0 -2.986594 -0.224026 0.145547 15 1 0 -3.011064 -1.312684 0.148928 16 1 0 -3.914283 0.279289 0.408373 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8633611 1.3409241 1.3228039 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4225203902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611613022 A.U. after 11 cycles Convg = 0.1950D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550938 -0.000971351 0.000249839 2 1 -0.000342475 -0.000285398 0.000042326 3 1 -0.000526898 -0.000026052 0.000316590 4 6 -0.000949906 0.001794490 0.000353811 5 1 0.000666957 0.000000946 -0.000371734 6 6 0.001080314 -0.001716174 -0.002935519 7 1 -0.000192594 0.000440854 0.000370446 8 1 0.000043010 0.000274412 0.000758097 9 6 -0.001080314 0.001716174 0.002935519 10 1 0.000192594 -0.000440854 -0.000370446 11 1 -0.000043010 -0.000274412 -0.000758097 12 6 0.000949906 -0.001794490 -0.000353811 13 1 -0.000666957 -0.000000946 0.000371734 14 6 0.000550938 0.000971351 -0.000249839 15 1 0.000342475 0.000285398 -0.000042326 16 1 0.000526898 0.000026052 -0.000316590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935519 RMS 0.000923521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001969687 RMS 0.000578425 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.11D-01 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01712 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04087 Eigenvalues --- 0.04089 0.05360 0.05417 0.09242 0.09252 Eigenvalues --- 0.12787 0.12805 0.15913 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21832 0.21956 Eigenvalues --- 0.22001 0.22005 0.27331 0.30822 0.31443 Eigenvalues --- 0.34864 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36370 0.36647 0.36698 0.36808 0.37731 Eigenvalues --- 0.62871 0.670751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.74154965D-05. Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00878212 RMS(Int)= 0.00003350 Iteration 2 RMS(Cart)= 0.00004592 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R2 2.05538 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 R3 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R4 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 R5 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R6 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R7 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R8 2.93450 -0.00148 -0.00001 -0.00529 -0.00530 2.92920 R9 2.07291 0.00044 -0.00041 0.00210 0.00169 2.07460 R10 2.07516 0.00057 -0.00043 0.00250 0.00207 2.07723 R11 2.84976 -0.00184 0.00004 -0.00583 -0.00580 2.84396 R12 2.06296 0.00001 -0.00050 0.00110 0.00060 2.06355 R13 2.52252 -0.00197 -0.00063 -0.00173 -0.00236 2.52016 R14 2.05780 -0.00029 -0.00048 0.00024 -0.00024 2.05755 R15 2.05538 -0.00051 -0.00048 -0.00034 -0.00082 2.05456 A1 2.02942 0.00043 0.00001 0.00262 0.00264 2.03206 A2 2.12468 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A3 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A4 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 A5 2.18524 0.00000 -0.00013 0.00030 0.00017 2.18542 A6 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A7 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A8 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A9 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A10 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A11 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A12 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A13 1.91183 -0.00010 -0.00004 0.00030 0.00025 1.91208 A14 1.88603 0.00012 0.00009 0.00112 0.00121 1.88724 A15 1.95965 0.00037 -0.00029 0.00341 0.00312 1.96277 A16 1.87031 -0.00024 0.00017 -0.00537 -0.00520 1.86511 A17 1.91486 0.00003 0.00008 0.00124 0.00131 1.91618 A18 1.91883 -0.00021 0.00001 -0.00113 -0.00113 1.91770 A19 2.01430 0.00076 0.00003 0.00464 0.00467 2.01897 A20 2.18524 0.00000 -0.00013 0.00030 0.00017 2.18542 A21 2.08345 -0.00077 0.00010 -0.00488 -0.00479 2.07867 A22 2.12468 -0.00025 0.00003 -0.00162 -0.00159 2.12309 A23 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A24 2.02942 0.00043 0.00001 0.00262 0.00264 2.03206 D1 -3.14124 -0.00001 0.00001 0.00031 0.00032 -3.14093 D2 0.02236 -0.00008 -0.00004 -0.00309 -0.00312 0.01924 D3 -0.00314 -0.00010 0.00000 -0.00242 -0.00242 -0.00557 D4 -3.12272 -0.00017 -0.00005 -0.00582 -0.00586 -3.12858 D5 -0.11754 -0.00005 -0.00002 0.01391 0.01389 -0.10365 D6 -2.17017 0.00035 -0.00027 0.02038 0.02011 -2.15007 D7 2.01275 0.00010 -0.00021 0.01748 0.01728 2.03004 D8 3.04529 -0.00010 -0.00006 0.01073 0.01066 3.05595 D9 0.99266 0.00029 -0.00032 0.01720 0.01687 1.00953 D10 -1.10760 0.00005 -0.00025 0.01431 0.01405 -1.09355 D11 1.00958 -0.00022 0.00012 -0.00410 -0.00398 1.00559 D12 -1.02245 0.00005 -0.00011 0.00150 0.00140 -1.02105 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.10957 0.00027 -0.00023 0.00561 0.00538 1.11495 D16 -1.00958 0.00022 -0.00012 0.00410 0.00398 -1.00559 D17 -1.10957 -0.00027 0.00023 -0.00561 -0.00538 -1.11495 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02245 -0.00005 0.00011 -0.00150 -0.00140 1.02105 D20 1.10760 -0.00005 0.00025 -0.01431 -0.01405 1.09355 D21 -2.01275 -0.00010 0.00021 -0.01748 -0.01728 -2.03004 D22 -3.04529 0.00010 0.00006 -0.01073 -0.01066 -3.05595 D23 0.11754 0.00005 0.00002 -0.01391 -0.01389 0.10365 D24 -0.99266 -0.00029 0.00032 -0.01720 -0.01687 -1.00953 D25 2.17017 -0.00035 0.00027 -0.02038 -0.02011 2.15007 D26 -0.02236 0.00008 0.00004 0.00309 0.00312 -0.01924 D27 3.12272 0.00017 0.00005 0.00582 0.00586 3.12858 D28 3.14124 0.00001 -0.00001 -0.00031 -0.00032 3.14093 D29 0.00314 0.00010 0.00000 0.00242 0.00242 0.00557 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.025203 0.001800 NO RMS Displacement 0.008783 0.001200 NO Predicted change in Energy=-5.023952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987747 0.223909 -0.142866 2 1 0 3.013662 1.312405 -0.139667 3 1 0 3.914955 -0.281444 -0.401644 4 6 0 1.878222 -0.450437 0.161648 5 1 0 1.899107 -1.542111 0.145961 6 6 0 0.553912 0.171470 0.514255 7 1 0 0.662837 1.261442 0.587274 8 1 0 0.225621 -0.183031 1.501598 9 6 0 -0.553912 -0.171470 -0.514255 10 1 0 -0.662837 -1.261442 -0.587274 11 1 0 -0.225621 0.183031 -1.501598 12 6 0 -1.878222 0.450437 -0.161648 13 1 0 -1.899107 1.542111 -0.145961 14 6 0 -2.987747 -0.223909 0.142866 15 1 0 -3.013662 -1.312405 0.139667 16 1 0 -3.914955 0.281444 0.401644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088809 0.000000 3 H 1.087227 1.849679 0.000000 4 C 1.333611 2.118402 2.119938 0.000000 5 H 2.094608 3.077674 2.439835 1.091986 0.000000 6 C 2.521530 2.789215 3.512921 1.504958 2.209423 7 H 2.648544 2.461183 3.732925 2.142160 3.095647 8 H 3.240248 3.564163 4.152494 2.144310 2.546646 9 C 3.582960 3.881982 4.471638 2.539673 2.886493 10 H 3.966173 4.510176 4.685193 2.770486 2.679545 11 H 3.489062 3.690975 4.309292 2.755689 3.194532 12 C 4.871275 4.967293 5.844155 3.876463 4.281715 13 H 5.061522 4.918141 6.098692 4.281715 4.901436 14 C 5.999059 6.201371 6.924384 4.871275 5.061522 15 H 6.201371 6.579992 7.025784 4.967293 4.918141 16 H 6.924384 7.025784 7.891109 5.844155 6.098692 6 7 8 9 10 6 C 0.000000 7 H 1.097832 0.000000 8 H 1.099224 1.764554 0.000000 9 C 1.550068 2.178779 2.161357 0.000000 10 H 2.178779 3.082518 2.513108 1.097832 0.000000 11 H 2.161357 2.513108 3.058890 1.099224 1.764554 12 C 2.539673 2.770486 2.755689 1.504958 2.142160 13 H 2.886493 2.679545 3.194532 2.209423 3.095647 14 C 3.582960 3.966173 3.489062 2.521530 2.648544 15 H 3.881982 4.510176 3.690975 2.789215 2.461183 16 H 4.471638 4.685193 4.309292 3.512921 3.732925 11 12 13 14 15 11 H 0.000000 12 C 2.144310 0.000000 13 H 2.546646 1.091986 0.000000 14 C 3.240248 1.333611 2.094608 0.000000 15 H 3.564163 2.118402 3.077674 1.088809 0.000000 16 H 4.152494 2.119938 2.439835 1.087227 1.849679 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.987747 0.223909 -0.142866 2 1 0 3.013662 1.312405 -0.139667 3 1 0 3.914955 -0.281444 -0.401644 4 6 0 1.878222 -0.450437 0.161648 5 1 0 1.899107 -1.542111 0.145961 6 6 0 0.553912 0.171470 0.514255 7 1 0 0.662837 1.261442 0.587274 8 1 0 0.225621 -0.183031 1.501598 9 6 0 -0.553912 -0.171470 -0.514255 10 1 0 -0.662837 -1.261442 -0.587274 11 1 0 -0.225621 0.183031 -1.501598 12 6 0 -1.878222 0.450437 -0.161648 13 1 0 -1.899107 1.542111 -0.145961 14 6 0 -2.987747 -0.223909 0.142866 15 1 0 -3.013662 -1.312405 0.139667 16 1 0 -3.914955 0.281444 0.401644 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0038390 1.3411053 1.3222384 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5714697320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611679454 A.U. after 9 cycles Convg = 0.7232D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274598 -0.000060176 0.000120537 2 1 -0.000069122 -0.000188854 -0.000048842 3 1 -0.000230243 0.000051290 0.000102846 4 6 -0.000293551 0.000294198 0.000185276 5 1 0.000114938 0.000134711 -0.000176972 6 6 0.000132823 -0.000547591 -0.000943960 7 1 -0.000022750 -0.000014946 0.000093716 8 1 0.000044883 0.000182501 0.000190775 9 6 -0.000132823 0.000547591 0.000943960 10 1 0.000022750 0.000014946 -0.000093716 11 1 -0.000044883 -0.000182501 -0.000190775 12 6 0.000293551 -0.000294198 -0.000185276 13 1 -0.000114938 -0.000134711 0.000176972 14 6 -0.000274598 0.000060176 -0.000120537 15 1 0.000069122 0.000188854 0.000048842 16 1 0.000230243 -0.000051290 -0.000102846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943960 RMS 0.000270965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000395793 RMS 0.000140155 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 5.91D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00472 0.00646 0.01701 0.01705 Eigenvalues --- 0.03144 0.03196 0.03196 0.03218 0.04058 Eigenvalues --- 0.04059 0.04989 0.05405 0.09179 0.09291 Eigenvalues --- 0.12813 0.12880 0.15552 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.21267 0.21948 Eigenvalues --- 0.22000 0.22035 0.27173 0.31443 0.31796 Eigenvalues --- 0.35059 0.35331 0.35423 0.35481 0.36367 Eigenvalues --- 0.36430 0.36647 0.36712 0.36808 0.37339 Eigenvalues --- 0.62871 0.681501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52516150D-05. Quartic linear search produced a step of 0.50116. Iteration 1 RMS(Cart)= 0.01117168 RMS(Int)= 0.00004429 Iteration 2 RMS(Cart)= 0.00006260 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 R3 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R4 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R5 2.84396 -0.00031 -0.00291 0.00053 -0.00237 2.84158 R6 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R7 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R8 2.92920 -0.00040 -0.00266 -0.00030 -0.00296 2.92625 R9 2.07460 -0.00001 0.00085 -0.00039 0.00046 2.07506 R10 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R11 2.84396 -0.00031 -0.00291 0.00053 -0.00237 2.84158 R12 2.06355 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R13 2.52016 -0.00016 -0.00118 0.00086 -0.00033 2.51983 R14 2.05755 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R15 2.05456 -0.00024 -0.00041 -0.00040 -0.00081 2.05375 A1 2.03206 0.00008 0.00132 -0.00017 0.00115 2.03321 A2 2.12309 -0.00002 -0.00080 0.00037 -0.00043 2.12266 A3 2.12803 -0.00006 -0.00053 -0.00019 -0.00072 2.12731 A4 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 A5 2.18542 0.00015 0.00009 0.00106 0.00115 2.18656 A6 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02069 A7 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A8 1.91770 -0.00010 -0.00057 -0.00009 -0.00066 1.91704 A9 1.96277 0.00033 0.00157 0.00209 0.00365 1.96642 A10 1.86511 -0.00006 -0.00260 -0.00132 -0.00393 1.86118 A11 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A12 1.88724 -0.00004 0.00061 -0.00017 0.00044 1.88768 A13 1.91208 -0.00003 0.00013 0.00037 0.00049 1.91258 A14 1.88724 -0.00004 0.00061 -0.00017 0.00044 1.88768 A15 1.96277 0.00033 0.00157 0.00209 0.00365 1.96642 A16 1.86511 -0.00006 -0.00260 -0.00132 -0.00393 1.86118 A17 1.91618 -0.00011 0.00066 -0.00104 -0.00039 1.91579 A18 1.91770 -0.00010 -0.00057 -0.00009 -0.00066 1.91704 A19 2.01897 0.00009 0.00234 -0.00062 0.00172 2.02069 A20 2.18542 0.00015 0.00009 0.00106 0.00115 2.18656 A21 2.07867 -0.00024 -0.00240 -0.00044 -0.00284 2.07583 A22 2.12309 -0.00002 -0.00080 0.00037 -0.00043 2.12266 A23 2.12803 -0.00006 -0.00053 -0.00019 -0.00072 2.12731 A24 2.03206 0.00008 0.00132 -0.00017 0.00115 2.03321 D1 -3.14093 -0.00005 0.00016 -0.00199 -0.00184 3.14042 D2 0.01924 -0.00007 -0.00157 -0.00232 -0.00388 0.01536 D3 -0.00557 -0.00002 -0.00121 0.00033 -0.00089 -0.00645 D4 -3.12858 -0.00004 -0.00294 0.00000 -0.00293 -3.13152 D5 -0.10365 -0.00002 0.00696 0.01119 0.01816 -0.08549 D6 -2.15007 0.00019 0.01008 0.01347 0.02354 -2.12652 D7 2.03004 0.00009 0.00866 0.01236 0.02103 2.05106 D8 3.05595 -0.00003 0.00534 0.01087 0.01621 3.07216 D9 1.00953 0.00017 0.00846 0.01315 0.02160 1.03113 D10 -1.09355 0.00007 0.00704 0.01204 0.01908 -1.07447 D11 1.00559 -0.00006 -0.00200 -0.00037 -0.00236 1.00323 D12 -1.02105 0.00006 0.00070 0.00110 0.00180 -1.01925 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11495 0.00011 0.00269 0.00147 0.00416 1.11911 D16 -1.00559 0.00006 0.00200 0.00037 0.00236 -1.00323 D17 -1.11495 -0.00011 -0.00269 -0.00147 -0.00416 -1.11911 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.02105 -0.00006 -0.00070 -0.00110 -0.00180 1.01925 D20 1.09355 -0.00007 -0.00704 -0.01204 -0.01908 1.07447 D21 -2.03004 -0.00009 -0.00866 -0.01236 -0.02103 -2.05106 D22 -3.05595 0.00003 -0.00534 -0.01087 -0.01621 -3.07216 D23 0.10365 0.00002 -0.00696 -0.01119 -0.01816 0.08549 D24 -1.00953 -0.00017 -0.00846 -0.01315 -0.02160 -1.03113 D25 2.15007 -0.00019 -0.01008 -0.01347 -0.02354 2.12652 D26 -0.01924 0.00007 0.00157 0.00232 0.00388 -0.01536 D27 3.12858 0.00004 0.00294 0.00000 0.00293 3.13152 D28 3.14093 0.00005 -0.00016 0.00199 0.00184 -3.14042 D29 0.00557 0.00002 0.00121 -0.00033 0.00089 0.00645 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.030558 0.001800 NO RMS Displacement 0.011164 0.001200 NO Predicted change in Energy=-1.615779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993471 0.224467 -0.138573 2 1 0 3.022953 1.312553 -0.128054 3 1 0 3.919375 -0.283160 -0.395751 4 6 0 1.879795 -0.447576 0.154925 5 1 0 1.899243 -1.539029 0.129790 6 6 0 0.557354 0.174911 0.508162 7 1 0 0.666125 1.265587 0.574201 8 1 0 0.235904 -0.170205 1.501650 9 6 0 -0.557354 -0.174911 -0.508162 10 1 0 -0.666125 -1.265587 -0.574201 11 1 0 -0.235904 0.170205 -1.501650 12 6 0 -1.879795 0.447576 -0.154925 13 1 0 -1.899243 1.539029 -0.129790 14 6 0 -2.993471 -0.224467 0.138573 15 1 0 -3.022953 -1.312553 0.128054 16 1 0 -3.919375 0.283160 0.395751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088536 0.000000 3 H 1.086796 1.849739 0.000000 4 C 1.333438 2.117767 2.119000 0.000000 5 H 2.092671 3.075830 2.436049 1.091916 0.000000 6 C 2.520989 2.788938 3.511421 1.503702 2.209394 7 H 2.647360 2.459675 3.731362 2.140962 3.095796 8 H 3.232688 3.552766 4.144978 2.143124 2.553894 9 C 3.592277 3.895591 4.479448 2.540419 2.881435 10 H 3.975258 4.522737 4.692954 2.771728 2.674226 11 H 3.505679 3.716433 4.323760 2.757187 3.184640 12 C 4.878398 4.978538 5.849987 3.877090 4.278877 13 H 5.066241 4.927403 6.103067 4.278877 4.895949 14 C 6.010143 6.215374 6.933714 4.878398 5.066241 15 H 6.215374 6.596191 7.037751 4.978538 4.927403 16 H 6.933714 7.037751 7.898937 5.849987 6.103067 6 7 8 9 10 6 C 0.000000 7 H 1.098074 0.000000 8 H 1.099752 1.762598 0.000000 9 C 1.548504 2.177946 2.160700 0.000000 10 H 2.177946 3.082299 2.514494 1.098074 0.000000 11 H 2.160700 2.514494 3.059133 1.099752 1.762598 12 C 2.540419 2.771728 2.757187 1.503702 2.140962 13 H 2.881435 2.674226 3.184640 2.209394 3.095796 14 C 3.592277 3.975258 3.505679 2.520989 2.647360 15 H 3.895591 4.522737 3.716433 2.788938 2.459675 16 H 4.479448 4.692954 4.323760 3.511421 3.731362 11 12 13 14 15 11 H 0.000000 12 C 2.143124 0.000000 13 H 2.553894 1.091916 0.000000 14 C 3.232688 1.333438 2.092671 0.000000 15 H 3.552766 2.117767 3.075830 1.088536 0.000000 16 H 4.144978 2.119000 2.436049 1.086796 1.849739 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.993471 0.224467 -0.138573 2 1 0 3.022953 1.312553 -0.128054 3 1 0 3.919375 -0.283160 -0.395751 4 6 0 1.879795 -0.447576 0.154925 5 1 0 1.899243 -1.539029 0.129790 6 6 0 0.557354 0.174911 0.508162 7 1 0 0.666125 1.265587 0.574201 8 1 0 0.235904 -0.170205 1.501650 9 6 0 -0.557354 -0.174911 -0.508162 10 1 0 -0.666125 -1.265587 -0.574201 11 1 0 -0.235904 0.170205 -1.501650 12 6 0 -1.879795 0.447576 -0.154925 13 1 0 -1.899243 1.539029 -0.129790 14 6 0 -2.993471 -0.224467 0.138573 15 1 0 -3.022953 -1.312553 0.128054 16 1 0 -3.919375 0.283160 0.395751 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1654021 1.3376675 1.3179963 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5514472420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: 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 (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611698352 A.U. after 9 cycles Convg = 0.6210D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031476 0.000149668 0.000069768 2 1 0.000046554 -0.000001737 -0.000030169 3 1 0.000036419 -0.000001863 0.000021958 4 6 0.000186238 -0.000241249 -0.000136802 5 1 -0.000110550 0.000029354 -0.000015066 6 6 -0.000322035 0.000215925 0.000238203 7 1 0.000021578 -0.000063402 -0.000078997 8 1 0.000065164 0.000004333 -0.000043553 9 6 0.000322035 -0.000215925 -0.000238203 10 1 -0.000021578 0.000063402 0.000078997 11 1 -0.000065164 -0.000004333 0.000043553 12 6 -0.000186238 0.000241249 0.000136802 13 1 0.000110550 -0.000029354 0.000015066 14 6 -0.000031476 -0.000149668 -0.000069768 15 1 -0.000046554 0.000001737 0.000030169 16 1 -0.000036419 0.000001863 -0.000021958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322035 RMS 0.000126165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220679 RMS 0.000061706 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.17D+00 RLast= 7.11D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00323 0.00646 0.01690 0.01702 Eigenvalues --- 0.03126 0.03196 0.03196 0.03220 0.04028 Eigenvalues --- 0.04031 0.05394 0.05425 0.09191 0.09332 Eigenvalues --- 0.12841 0.12906 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21784 0.21943 Eigenvalues --- 0.22000 0.22042 0.27194 0.31443 0.33612 Eigenvalues --- 0.35277 0.35331 0.35423 0.35785 0.36367 Eigenvalues --- 0.36515 0.36647 0.36747 0.36808 0.37485 Eigenvalues --- 0.62871 0.695831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.69037248D-06. Quartic linear search produced a step of 0.21778. Iteration 1 RMS(Cart)= 0.00560286 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 R2 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R3 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R4 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 R5 2.84158 0.00022 -0.00052 0.00059 0.00008 2.84166 R6 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R7 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R8 2.92625 -0.00001 -0.00064 -0.00014 -0.00079 2.92546 R9 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R10 2.07823 -0.00006 0.00022 -0.00011 0.00011 2.07834 R11 2.84158 0.00022 -0.00052 0.00059 0.00008 2.84166 R12 2.06342 -0.00003 -0.00003 0.00000 -0.00002 2.06340 R13 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R14 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 R15 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 A1 2.03321 -0.00005 0.00025 -0.00024 0.00001 2.03322 A2 2.12266 0.00006 -0.00009 0.00038 0.00029 2.12295 A3 2.12731 -0.00002 -0.00016 -0.00015 -0.00030 2.12700 A4 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07591 A5 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18668 A6 2.02069 -0.00010 0.00037 -0.00055 -0.00017 2.02051 A7 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A8 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A9 1.96642 -0.00004 0.00079 -0.00051 0.00029 1.96671 A10 1.86118 0.00002 -0.00085 0.00061 -0.00025 1.86094 A11 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A12 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A13 1.91258 0.00002 0.00011 0.00016 0.00027 1.91284 A14 1.88768 0.00003 0.00009 0.00028 0.00038 1.88806 A15 1.96642 -0.00004 0.00079 -0.00051 0.00029 1.96671 A16 1.86118 0.00002 -0.00085 0.00061 -0.00025 1.86094 A17 1.91579 -0.00001 -0.00008 -0.00011 -0.00019 1.91560 A18 1.91704 -0.00002 -0.00014 -0.00037 -0.00052 1.91652 A19 2.02069 -0.00010 0.00037 -0.00055 -0.00017 2.02051 A20 2.18656 0.00000 0.00025 -0.00012 0.00012 2.18668 A21 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07591 A22 2.12266 0.00006 -0.00009 0.00038 0.00029 2.12295 A23 2.12731 -0.00002 -0.00016 -0.00015 -0.00030 2.12700 A24 2.03321 -0.00005 0.00025 -0.00024 0.00001 2.03322 D1 3.14042 0.00000 -0.00040 0.00046 0.00006 3.14048 D2 0.01536 -0.00003 -0.00085 -0.00112 -0.00197 0.01339 D3 -0.00645 -0.00001 -0.00019 -0.00015 -0.00034 -0.00680 D4 -3.13152 -0.00003 -0.00064 -0.00173 -0.00237 -3.13389 D5 -0.08549 0.00005 0.00395 0.00663 0.01059 -0.07490 D6 -2.12652 0.00004 0.00513 0.00618 0.01130 -2.11522 D7 2.05106 0.00005 0.00458 0.00641 0.01099 2.06205 D8 3.07216 0.00003 0.00353 0.00509 0.00862 3.08078 D9 1.03113 0.00002 0.00470 0.00463 0.00933 1.04046 D10 -1.07447 0.00002 0.00416 0.00486 0.00902 -1.06545 D11 1.00323 0.00002 -0.00051 0.00037 -0.00014 1.00309 D12 -1.01925 -0.00003 0.00039 -0.00059 -0.00020 -1.01945 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11911 -0.00005 0.00091 -0.00097 -0.00006 1.11905 D16 -1.00323 -0.00002 0.00051 -0.00037 0.00014 -1.00309 D17 -1.11911 0.00005 -0.00091 0.00097 0.00006 -1.11905 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01925 0.00003 -0.00039 0.00059 0.00020 1.01945 D20 1.07447 -0.00002 -0.00416 -0.00486 -0.00902 1.06545 D21 -2.05106 -0.00005 -0.00458 -0.00641 -0.01099 -2.06205 D22 -3.07216 -0.00003 -0.00353 -0.00509 -0.00862 -3.08078 D23 0.08549 -0.00005 -0.00395 -0.00663 -0.01059 0.07490 D24 -1.03113 -0.00002 -0.00470 -0.00463 -0.00933 -1.04046 D25 2.12652 -0.00004 -0.00513 -0.00618 -0.01130 2.11522 D26 -0.01536 0.00003 0.00085 0.00112 0.00197 -0.01339 D27 3.13152 0.00003 0.00064 0.00173 0.00237 3.13389 D28 -3.14042 0.00000 0.00040 -0.00046 -0.00006 -3.14048 D29 0.00645 0.00001 0.00019 0.00015 0.00034 0.00680 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014844 0.001800 NO RMS Displacement 0.005601 0.001200 NO Predicted change in Energy=-2.470545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996192 0.224888 -0.136716 2 1 0 3.027923 1.312837 -0.121981 3 1 0 3.921799 -0.283718 -0.392953 4 6 0 1.880464 -0.446276 0.151171 5 1 0 1.897933 -1.537648 0.121935 6 6 0 0.558705 0.177081 0.505603 7 1 0 0.667458 1.268018 0.567204 8 1 0 0.240838 -0.164172 1.501640 9 6 0 -0.558705 -0.177081 -0.505603 10 1 0 -0.667458 -1.268018 -0.567204 11 1 0 -0.240838 0.164172 -1.501640 12 6 0 -1.880464 0.446276 -0.151171 13 1 0 -1.897933 1.537648 -0.121935 14 6 0 -2.996192 -0.224888 0.136716 15 1 0 -3.027923 -1.312837 0.121981 16 1 0 -3.921799 0.283718 0.392953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088512 0.000000 3 H 1.086778 1.849711 0.000000 4 C 1.333488 2.117960 2.118855 0.000000 5 H 2.092751 3.075978 2.435874 1.091903 0.000000 6 C 2.521151 2.789416 3.511430 1.503742 2.209305 7 H 2.647003 2.459427 3.731022 2.140857 3.095819 8 H 3.229172 3.547611 4.141648 2.142830 2.556557 9 C 3.596520 3.902682 4.483189 2.540347 2.877502 10 H 3.979500 4.529335 4.696860 2.771863 2.669990 11 H 3.513556 3.729302 4.330975 2.757599 3.179078 12 C 4.881700 4.984380 5.853000 3.877194 4.276310 13 H 5.067151 4.930984 6.104106 4.276310 4.891372 14 C 6.015458 6.222660 6.938488 4.881700 5.067151 15 H 6.222660 6.605071 7.044351 4.984380 4.930984 16 H 6.938488 7.044351 7.903269 5.853000 6.104106 6 7 8 9 10 6 C 0.000000 7 H 1.098073 0.000000 8 H 1.099810 1.762482 0.000000 9 C 1.548088 2.177775 2.160663 0.000000 10 H 2.177775 3.082265 2.514675 1.098073 0.000000 11 H 2.160663 2.514675 3.059333 1.099810 1.762482 12 C 2.540347 2.771863 2.757599 1.503742 2.140857 13 H 2.877502 2.669990 3.179078 2.209305 3.095819 14 C 3.596520 3.979500 3.513556 2.521151 2.647003 15 H 3.902682 4.529335 3.729302 2.789416 2.459427 16 H 4.483189 4.696860 4.330975 3.511430 3.731022 11 12 13 14 15 11 H 0.000000 12 C 2.142830 0.000000 13 H 2.556557 1.091903 0.000000 14 C 3.229172 1.333488 2.092751 0.000000 15 H 3.547611 2.117960 3.075978 1.088512 0.000000 16 H 4.141648 2.118855 2.435874 1.086778 1.849711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.996192 0.224888 -0.136716 2 1 0 3.027923 1.312837 -0.121981 3 1 0 3.921799 -0.283718 -0.392953 4 6 0 1.880464 -0.446276 0.151171 5 1 0 1.897933 -1.537648 0.121935 6 6 0 0.558705 0.177081 0.505603 7 1 0 0.667458 1.268018 0.567204 8 1 0 0.240838 -0.164172 1.501640 9 6 0 -0.558705 -0.177081 -0.505603 10 1 0 -0.667458 -1.268018 -0.567204 11 1 0 -0.240838 0.164172 -1.501640 12 6 0 -1.880464 0.446276 -0.151171 13 1 0 -1.897933 1.537648 -0.121935 14 6 0 -2.996192 -0.224888 0.136716 15 1 0 -3.027923 -1.312837 0.121981 16 1 0 -3.921799 0.283718 0.392953 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2341494 1.3360868 1.3159725 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5231785907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: 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 (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) 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611701711 A.U. after 8 cycles Convg = 0.4943D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024783 0.000068249 0.000064321 2 1 0.000030709 0.000006639 -0.000021936 3 1 0.000047283 0.000004407 -0.000017627 4 6 0.000237055 -0.000162089 -0.000069071 5 1 -0.000092007 0.000017222 -0.000000916 6 6 -0.000216929 0.000212300 0.000257526 7 1 0.000017918 -0.000056383 -0.000066277 8 1 0.000036804 -0.000015160 -0.000059797 9 6 0.000216929 -0.000212300 -0.000257526 10 1 -0.000017918 0.000056383 0.000066277 11 1 -0.000036804 0.000015160 0.000059797 12 6 -0.000237055 0.000162089 0.000069071 13 1 0.000092007 -0.000017222 0.000000916 14 6 0.000024783 -0.000068249 -0.000064321 15 1 -0.000030709 -0.000006639 0.000021936 16 1 -0.000047283 -0.000004407 0.000017627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257526 RMS 0.000108195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216935 RMS 0.000052122 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.36D+00 RLast= 3.50D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00229 0.00230 0.00646 0.01702 0.01738 Eigenvalues --- 0.03140 0.03196 0.03196 0.03282 0.04025 Eigenvalues --- 0.04028 0.05385 0.05392 0.09194 0.09337 Eigenvalues --- 0.12843 0.12906 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16308 0.21793 0.21943 Eigenvalues --- 0.22000 0.22077 0.27508 0.31443 0.32765 Eigenvalues --- 0.35128 0.35331 0.35423 0.35460 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37882 Eigenvalues --- 0.62871 0.686641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.89626891D-07. Quartic linear search produced a step of 0.56447. Iteration 1 RMS(Cart)= 0.00349218 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 R2 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05380 R3 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R4 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R5 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R6 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R7 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R8 2.92546 0.00009 -0.00044 0.00043 -0.00001 2.92545 R9 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R10 2.07834 -0.00006 0.00006 -0.00017 -0.00011 2.07823 R11 2.84166 0.00022 0.00004 0.00061 0.00065 2.84231 R12 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R13 2.51993 0.00008 0.00005 -0.00002 0.00004 2.51996 R14 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 R15 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05380 A1 2.03322 -0.00004 0.00001 -0.00023 -0.00022 2.03300 A2 2.12295 0.00003 0.00016 0.00006 0.00022 2.12317 A3 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A4 2.07591 0.00009 0.00004 0.00048 0.00052 2.07643 A5 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18671 A6 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A7 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A8 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A9 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96665 A10 1.86094 0.00003 -0.00014 0.00055 0.00041 1.86135 A11 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A12 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A13 1.91284 0.00001 0.00015 -0.00001 0.00014 1.91298 A14 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A15 1.96671 -0.00002 0.00016 -0.00023 -0.00007 1.96665 A16 1.86094 0.00003 -0.00014 0.00055 0.00041 1.86135 A17 1.91560 -0.00001 -0.00011 -0.00011 -0.00022 1.91538 A18 1.91652 -0.00001 -0.00029 -0.00014 -0.00043 1.91609 A19 2.02051 -0.00009 -0.00010 -0.00044 -0.00054 2.01997 A20 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18671 A21 2.07591 0.00009 0.00004 0.00048 0.00052 2.07643 A22 2.12295 0.00003 0.00016 0.00006 0.00022 2.12317 A23 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A24 2.03322 -0.00004 0.00001 -0.00023 -0.00022 2.03300 D1 3.14048 -0.00001 0.00003 -0.00072 -0.00069 3.13979 D2 0.01339 -0.00001 -0.00111 0.00016 -0.00095 0.01244 D3 -0.00680 0.00001 -0.00019 0.00024 0.00004 -0.00676 D4 -3.13389 0.00001 -0.00134 0.00112 -0.00022 -3.13411 D5 -0.07490 0.00003 0.00598 0.00063 0.00660 -0.06830 D6 -2.11522 0.00000 0.00638 0.00010 0.00648 -2.10874 D7 2.06205 0.00001 0.00620 0.00037 0.00657 2.06862 D8 3.08078 0.00003 0.00486 0.00148 0.00634 3.08712 D9 1.04046 0.00000 0.00527 0.00095 0.00622 1.04668 D10 -1.06545 0.00002 0.00509 0.00122 0.00631 -1.05914 D11 1.00309 0.00002 -0.00008 0.00031 0.00023 1.00332 D12 -1.01945 -0.00002 -0.00011 -0.00033 -0.00045 -1.01990 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11905 -0.00004 -0.00003 -0.00065 -0.00068 1.11837 D16 -1.00309 -0.00002 0.00008 -0.00031 -0.00023 -1.00332 D17 -1.11905 0.00004 0.00003 0.00065 0.00068 -1.11837 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01945 0.00002 0.00011 0.00033 0.00045 1.01990 D20 1.06545 -0.00002 -0.00509 -0.00122 -0.00631 1.05914 D21 -2.06205 -0.00001 -0.00620 -0.00037 -0.00657 -2.06862 D22 -3.08078 -0.00003 -0.00486 -0.00148 -0.00634 -3.08712 D23 0.07490 -0.00003 -0.00598 -0.00063 -0.00660 0.06830 D24 -1.04046 0.00000 -0.00527 -0.00095 -0.00622 -1.04668 D25 2.11522 0.00000 -0.00638 -0.00010 -0.00648 2.10874 D26 -0.01339 0.00001 0.00111 -0.00016 0.00095 -0.01244 D27 3.13389 -0.00001 0.00134 -0.00112 0.00022 3.13411 D28 -3.14048 0.00001 -0.00003 0.00072 0.00069 -3.13979 D29 0.00680 -0.00001 0.00019 -0.00024 -0.00004 0.00676 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009244 0.001800 NO RMS Displacement 0.003492 0.001200 NO Predicted change in Energy=-9.475694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998027 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391896 4 6 0 1.881092 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881092 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998027 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.086822 1.849611 0.000000 4 C 1.333507 2.118096 2.118909 0.000000 5 H 2.093058 3.076260 2.436394 1.091869 0.000000 6 C 2.521491 2.789894 3.511824 1.504086 2.209223 7 H 2.646922 2.459432 3.731034 2.140934 3.095738 8 H 3.227211 3.544657 4.140176 2.142772 2.558143 9 C 3.599260 3.907218 4.485428 2.540569 2.874574 10 H 3.982243 4.533533 4.699279 2.772189 2.666855 11 H 3.518452 3.737255 4.335057 2.758097 3.175146 12 C 4.884113 4.988361 5.855118 3.877754 4.274562 13 H 5.067444 4.932928 6.104363 4.274562 4.887856 14 C 6.019022 6.227445 6.941673 4.884113 5.067444 15 H 6.227445 6.610838 7.048703 4.988361 4.932928 16 H 6.941673 7.048703 7.906161 5.855118 6.104363 6 7 8 9 10 6 C 0.000000 7 H 1.097989 0.000000 8 H 1.099752 1.762640 0.000000 9 C 1.548080 2.177806 2.160765 0.000000 10 H 2.177806 3.082254 2.514622 1.097989 0.000000 11 H 2.160765 2.514622 3.059439 1.099752 1.762640 12 C 2.540569 2.772189 2.758097 1.504086 2.140934 13 H 2.874574 2.666855 3.175146 2.209223 3.095738 14 C 3.599260 3.982243 3.518452 2.521491 2.646922 15 H 3.907218 4.533533 3.737255 2.789894 2.459432 16 H 4.485428 4.699279 4.335057 3.511824 3.731034 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 H 2.558143 1.091869 0.000000 14 C 3.227211 1.333507 2.093058 0.000000 15 H 3.544657 2.118096 3.076260 1.088499 0.000000 16 H 4.140176 2.118909 2.436394 1.086822 1.849611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.998027 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391896 4 6 0 1.881092 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881092 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998027 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391896 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718473 1.3349551 1.3145803 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4925570127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: 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 (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) 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. Keep R1 integrals in memory in canonical form, NReq= 20575244. SCF Done: E(RB+HF-LYP) = -234.611702759 A.U. after 7 cycles Convg = 0.7915D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023287 0.000003581 0.000002621 2 1 0.000010207 0.000011578 0.000002017 3 1 0.000023533 0.000004624 0.000002198 4 6 0.000066738 -0.000034466 -0.000041530 5 1 -0.000027173 -0.000003111 0.000019013 6 6 -0.000056210 0.000068215 0.000104210 7 1 0.000005168 -0.000012925 -0.000022035 8 1 -0.000001853 -0.000005232 -0.000018244 9 6 0.000056210 -0.000068215 -0.000104210 10 1 -0.000005168 0.000012925 0.000022035 11 1 0.000001853 0.000005232 0.000018244 12 6 -0.000066738 0.000034466 0.000041530 13 1 0.000027173 0.000003111 -0.000019013 14 6 0.000023287 -0.000003581 -0.000002621 15 1 -0.000010207 -0.000011578 -0.000002017 16 1 -0.000023533 -0.000004624 -0.000002198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104210 RMS 0.000035105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059743 RMS 0.000016439 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.11D+00 RLast= 2.24D-02 DXMaxT set to 3.34D-01 Eigenvalues --- 0.00230 0.00233 0.00646 0.01702 0.01740 Eigenvalues --- 0.03140 0.03196 0.03196 0.03294 0.04027 Eigenvalues --- 0.04030 0.04909 0.05391 0.09218 0.09337 Eigenvalues --- 0.12842 0.12924 0.14781 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16086 0.21628 0.21944 Eigenvalues --- 0.22000 0.22052 0.27212 0.30091 0.31443 Eigenvalues --- 0.35048 0.35331 0.35418 0.35423 0.36367 Eigenvalues --- 0.36421 0.36647 0.36705 0.36808 0.37945 Eigenvalues --- 0.62871 0.680451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04348266D-07. Quartic linear search produced a step of 0.11947. Iteration 1 RMS(Cart)= 0.00012908 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 R2 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 R3 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R4 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R5 2.84231 0.00006 0.00008 0.00017 0.00025 2.84256 R6 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R7 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R8 2.92545 0.00003 0.00000 0.00014 0.00013 2.92558 R9 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R10 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R11 2.84231 0.00006 0.00008 0.00017 0.00025 2.84256 R12 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R13 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R14 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 R15 2.05380 0.00002 0.00001 0.00004 0.00005 2.05385 A1 2.03300 -0.00002 -0.00003 -0.00010 -0.00013 2.03287 A2 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A3 2.12700 0.00001 0.00000 0.00010 0.00010 2.12711 A4 2.07643 0.00003 0.00006 0.00021 0.00027 2.07670 A5 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A6 2.01997 -0.00003 -0.00006 -0.00016 -0.00022 2.01975 A7 1.91538 0.00000 -0.00003 -0.00003 -0.00005 1.91533 A8 1.91609 0.00001 -0.00005 0.00010 0.00005 1.91614 A9 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A10 1.86135 0.00001 0.00005 0.00024 0.00028 1.86164 A11 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A12 1.88826 0.00000 0.00002 -0.00003 0.00000 1.88826 A13 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A14 1.88826 0.00000 0.00002 -0.00003 0.00000 1.88826 A15 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A16 1.86135 0.00001 0.00005 0.00024 0.00028 1.86164 A17 1.91538 0.00000 -0.00003 -0.00003 -0.00005 1.91533 A18 1.91609 0.00001 -0.00005 0.00010 0.00005 1.91614 A19 2.01997 -0.00003 -0.00006 -0.00016 -0.00022 2.01975 A20 2.18671 -0.00001 0.00000 -0.00005 -0.00005 2.18666 A21 2.07643 0.00003 0.00006 0.00021 0.00027 2.07670 A22 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A23 2.12700 0.00001 0.00000 0.00010 0.00010 2.12711 A24 2.03300 -0.00002 -0.00003 -0.00010 -0.00013 2.03287 D1 3.13979 0.00001 -0.00008 0.00031 0.00023 3.14002 D2 0.01244 0.00000 -0.00011 0.00015 0.00004 0.01248 D3 -0.00676 0.00000 0.00000 0.00003 0.00004 -0.00672 D4 -3.13411 0.00000 -0.00003 -0.00012 -0.00015 -3.13426 D5 -0.06830 0.00001 0.00079 -0.00046 0.00033 -0.06797 D6 -2.10874 -0.00001 0.00077 -0.00079 -0.00001 -2.10875 D7 2.06862 0.00000 0.00079 -0.00067 0.00012 2.06874 D8 3.08712 0.00001 0.00076 -0.00061 0.00014 3.08726 D9 1.04668 -0.00001 0.00074 -0.00094 -0.00020 1.04648 D10 -1.05914 0.00000 0.00075 -0.00083 -0.00007 -1.05921 D11 1.00332 0.00001 0.00003 0.00021 0.00024 1.00356 D12 -1.01990 0.00000 -0.00005 -0.00004 -0.00009 -1.02000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 1.11837 -0.00001 -0.00008 -0.00025 -0.00033 1.11804 D16 -1.00332 -0.00001 -0.00003 -0.00021 -0.00024 -1.00356 D17 -1.11837 0.00001 0.00008 0.00025 0.00033 -1.11804 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 1.01990 0.00000 0.00005 0.00004 0.00009 1.02000 D20 1.05914 0.00000 -0.00075 0.00083 0.00007 1.05921 D21 -2.06862 0.00000 -0.00079 0.00067 -0.00012 -2.06874 D22 -3.08712 -0.00001 -0.00076 0.00061 -0.00014 -3.08726 D23 0.06830 -0.00001 -0.00079 0.00046 -0.00033 0.06797 D24 -1.04668 0.00001 -0.00074 0.00094 0.00020 -1.04648 D25 2.10874 0.00001 -0.00077 0.00079 0.00001 2.10875 D26 -0.01244 0.00000 0.00011 -0.00015 -0.00004 -0.01248 D27 3.13411 0.00000 0.00003 0.00012 0.00015 3.13426 D28 -3.13979 -0.00001 0.00008 -0.00031 -0.00023 -3.14002 D29 0.00676 0.00000 0.00000 -0.00003 -0.00004 0.00672 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.425472D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.098 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0998 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4823 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6489 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8683 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9706 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.289 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7358 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7431 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7837 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6805 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6476 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1893 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.6058 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.1893 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6805 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6476 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7431 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7837 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7358 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.289 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9706 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6489 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8683 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4823 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.7128 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.3871 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.5712 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -3.9134 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.8217 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 118.5235 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 176.879 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.9706 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -60.6842 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.486 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.4361 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 64.0779 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.486 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.0779 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.4361 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 60.6842 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -118.5235 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -176.879 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.9134 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -59.9706 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.8217 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.7128 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5712 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8969 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998027 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391896 4 6 0 1.881092 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881092 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998027 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088499 0.000000 3 H 1.086822 1.849611 0.000000 4 C 1.333507 2.118096 2.118909 0.000000 5 H 2.093058 3.076260 2.436394 1.091869 0.000000 6 C 2.521491 2.789894 3.511824 1.504086 2.209223 7 H 2.646922 2.459432 3.731034 2.140934 3.095738 8 H 3.227211 3.544657 4.140176 2.142772 2.558143 9 C 3.599260 3.907218 4.485428 2.540569 2.874574 10 H 3.982243 4.533533 4.699279 2.772189 2.666855 11 H 3.518452 3.737255 4.335057 2.758097 3.175146 12 C 4.884113 4.988361 5.855118 3.877754 4.274562 13 H 5.067444 4.932928 6.104363 4.274562 4.887856 14 C 6.019022 6.227445 6.941673 4.884113 5.067444 15 H 6.227445 6.610838 7.048703 4.988361 4.932928 16 H 6.941673 7.048703 7.906161 5.855118 6.104363 6 7 8 9 10 6 C 0.000000 7 H 1.097989 0.000000 8 H 1.099752 1.762640 0.000000 9 C 1.548080 2.177806 2.160765 0.000000 10 H 2.177806 3.082254 2.514622 1.097989 0.000000 11 H 2.160765 2.514622 3.059439 1.099752 1.762640 12 C 2.540569 2.772189 2.758097 1.504086 2.140934 13 H 2.874574 2.666855 3.175146 2.209223 3.095738 14 C 3.599260 3.982243 3.518452 2.521491 2.646922 15 H 3.907218 4.533533 3.737255 2.789894 2.459432 16 H 4.485428 4.699279 4.335057 3.511824 3.731034 11 12 13 14 15 11 H 0.000000 12 C 2.142772 0.000000 13 H 2.558143 1.091869 0.000000 14 C 3.227211 1.333507 2.093058 0.000000 15 H 3.544657 2.118096 3.076260 1.088499 0.000000 16 H 4.140176 2.118909 2.436394 1.086822 1.849611 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI 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 2.998027 0.225132 -0.135292 2 1 0 3.031158 1.312990 -0.118049 3 1 0 3.923349 -0.283903 -0.391896 4 6 0 1.881092 -0.445482 0.149267 5 1 0 1.896692 -1.536764 0.117044 6 6 0 0.559435 0.178602 0.504254 7 1 0 0.668209 1.269626 0.562688 8 1 0 0.243636 -0.160405 1.501650 9 6 0 -0.559435 -0.178602 -0.504254 10 1 0 -0.668209 -1.269626 -0.562688 11 1 0 -0.243636 0.160405 -1.501650 12 6 0 -1.881092 0.445482 -0.149267 13 1 0 -1.896692 1.536764 -0.117044 14 6 0 -2.998027 -0.225132 0.135292 15 1 0 -3.031158 -1.312990 0.118049 16 1 0 -3.923349 0.283903 0.391896 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2718473 1.3349551 1.3145803 ********************************************************************** 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 -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40098 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60568 0.60755 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67849 0.68782 0.70388 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90038 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18925 1.30465 1.30982 1.33685 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60913 1.62159 Alpha virt. eigenvalues -- 1.67721 1.71125 1.75441 1.85551 1.90206 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98939 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25383 Alpha virt. eigenvalues -- 2.34898 2.35732 2.41822 2.46372 2.51931 Alpha virt. eigenvalues -- 2.59889 2.61741 2.78453 2.78815 2.85137 Alpha virt. eigenvalues -- 2.93625 4.10566 4.12837 4.18608 4.32169 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007030 0.368724 0.365380 0.685004 -0.047498 -0.032353 2 H 0.368724 0.574899 -0.043771 -0.035280 0.006122 -0.012411 3 H 0.365380 -0.043771 0.568437 -0.024701 -0.008204 0.004905 4 C 0.685004 -0.035280 -0.024701 4.770321 0.367106 0.388373 5 H -0.047498 0.006122 -0.008204 0.367106 0.610151 -0.056888 6 C -0.032353 -0.012411 0.004905 0.388373 -0.056888 5.054572 7 H -0.006779 0.007092 0.000054 -0.037938 0.005400 0.367794 8 H 0.000825 0.000154 -0.000207 -0.032382 -0.001961 0.363097 9 C -0.001603 0.000191 -0.000102 -0.041042 -0.002103 0.351929 10 H 0.000082 0.000020 0.000005 -0.002062 0.004039 -0.038452 11 H 0.001655 0.000066 -0.000051 0.000499 -0.000168 -0.044003 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041042 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002103 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001603 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 7 8 9 10 11 12 1 C -0.006779 0.000825 -0.001603 0.000082 0.001655 -0.000045 2 H 0.007092 0.000154 0.000191 0.000020 0.000066 -0.000008 3 H 0.000054 -0.000207 -0.000102 0.000005 -0.000051 0.000002 4 C -0.037938 -0.032382 -0.041042 -0.002062 0.000499 0.003962 5 H 0.005400 -0.001961 -0.002103 0.004039 -0.000168 0.000030 6 C 0.367794 0.363097 0.351929 -0.038452 -0.044003 -0.041042 7 H 0.597727 -0.035506 -0.038452 0.005353 -0.004592 -0.002062 8 H -0.035506 0.596299 -0.044003 -0.004592 0.006301 0.000499 9 C -0.038452 -0.044003 5.054572 0.367794 0.363097 0.388373 10 H 0.005353 -0.004592 0.367794 0.597727 -0.035506 -0.037938 11 H -0.004592 0.006301 0.363097 -0.035506 0.596299 -0.032382 12 C -0.002062 0.000499 0.388373 -0.037938 -0.032382 4.770321 13 H 0.004039 -0.000168 -0.056888 0.005400 -0.001961 0.367106 14 C 0.000082 0.001655 -0.032353 -0.006779 0.000825 0.685004 15 H 0.000020 0.000066 -0.012411 0.007092 0.000154 -0.035280 16 H 0.000005 -0.000051 0.004905 0.000054 -0.000207 -0.024701 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002103 -0.001603 0.000191 -0.000102 7 H 0.004039 0.000082 0.000020 0.000005 8 H -0.000168 0.001655 0.000066 -0.000051 9 C -0.056888 -0.032353 -0.012411 0.004905 10 H 0.005400 -0.006779 0.007092 0.000054 11 H -0.001961 0.000825 0.000154 -0.000207 12 C 0.367106 0.685004 -0.035280 -0.024701 13 H 0.610151 -0.047498 0.006122 -0.008204 14 C -0.047498 5.007030 0.368724 0.365380 15 H 0.006122 0.368724 0.574899 -0.043771 16 H -0.008204 0.365380 -0.043771 0.568437 Mulliken atomic charges: 1 1 C -0.340422 2 H 0.134203 3 H 0.138254 4 C -0.041839 5 H 0.123968 6 C -0.301902 7 H 0.137764 8 H 0.149974 9 C -0.301902 10 H 0.137764 11 H 0.149974 12 C -0.041839 13 H 0.123968 14 C -0.340422 15 H 0.134203 16 H 0.138254 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067965 2 H 0.000000 3 H 0.000000 4 C 0.082130 5 H 0.000000 6 C -0.014164 7 H 0.000000 8 H 0.000000 9 C -0.014164 10 H 0.000000 11 H 0.000000 12 C 0.082130 13 H 0.000000 14 C -0.067965 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1595 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= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= -0.0871 XZ= -1.1510 YZ= -0.1050 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= -1038.2307 YYYY= -100.1723 ZZZZ= -84.2102 XXXY= -8.2087 XXXZ= -27.9052 YYYX= -0.5167 YYYZ= -0.9506 ZZZX= 0.2452 ZZZY= -2.0343 XXYY= -187.2548 XXZZ= -215.7614 YYZZ= -33.3406 XXYZ= 1.7250 YYXZ= -0.3379 ZZXY= -0.8844 N-N= 2.114925570127D+02 E-N=-9.649520452403D+02 KE= 2.322235280300D+02 Symmetry AG KE= 1.176808693054D+02 Symmetry AU KE= 1.145426587247D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|04-Nov-2010|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,2.99802740 94,0.225131953,-0.1352916442|H,3.0311576809,1.3129895383,-0.1180488317 |H,3.9233485047,-0.2839029049,-0.391896494|C,1.8810924275,-0.445482147 6,0.1492671817|H,1.8966919705,-1.5367640778,0.1170435403|C,0.559434955 8,0.1786017651,0.5042539204|H,0.6682092997,1.2696262112,0.5626880335|H ,0.2436359898,-0.1604049141,1.5016500225|C,-0.5594349558,-0.1786017625 ,-0.5042539195|H,-0.6682092997,-1.2696262086,-0.5626880326|H,-0.243635 9898,0.1604049167,-1.5016500216|C,-1.8810924275,0.4454821502,-0.149267 1808|H,-1.8966919705,1.5367640804,-0.1170435394|C,-2.9980274094,-0.225 1319504,0.1352916451|H,-3.0311576809,-1.3129895357,0.1180488325|H,-3.9 233485047,0.2839029075,0.3918964948||Version=IA32W-G03RevE.01|State=1- AG|HF=-234.6117028|RMSD=7.915e-009|RMSF=3.510e-005|Thermal=0.|Dipole=0 .,0.,0.|PG=CI [X(C6H10)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Nov 04 17:24:58 2010.