Entering Link 1 = C:\G03W\l1.exe PID= 4804. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 23-Feb-2009 ****************************************** %chk=G:/Modelling/Physical/Hexadiene/Ci/danielgodfrey_hd_anti2_dft.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # 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; ---------------- 1,5-HD DFT Anti2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 7 B10 4 A9 1 D8 0 H 11 B11 7 A10 4 D9 0 H 11 B12 7 A11 4 D10 0 C 9 B13 1 A12 4 D11 0 H 14 B14 9 A13 1 D12 0 H 14 B15 9 A14 1 D13 0 Variables: B1 1.08478 B2 1.08556 B3 1.55272 B4 1.08556 B5 1.08478 B6 1.50908 B7 1.07694 B8 1.50908 B9 1.07694 B10 1.31627 B11 1.07466 B12 1.07336 B13 1.31627 B14 1.07466 B15 1.07336 A1 107.69899 A2 109.41087 A3 108.35316 A4 109.41087 A5 111.3624 A6 115.51266 A7 111.3624 A8 115.51266 A9 124.80191 A10 121.81911 A11 121.86189 A12 124.80191 A13 121.81911 A14 121.86189 D1 -117.57343 D2 -62.83783 D3 180. D4 58.22896 D5 -64.27508 D6 180. D7 64.27508 D8 114.66017 D9 1.15802 D10 -179.06719 D11 -114.66017 D12 -1.15802 D13 179.06719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 estimate D2E/DX2 ! ! R2 R(1,3) 1.0856 estimate D2E/DX2 ! ! R3 R(1,4) 1.5527 estimate D2E/DX2 ! ! R4 R(1,9) 1.5091 estimate D2E/DX2 ! ! R5 R(4,5) 1.0856 estimate D2E/DX2 ! ! R6 R(4,6) 1.0848 estimate D2E/DX2 ! ! R7 R(4,7) 1.5091 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,11) 1.3163 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3163 estimate D2E/DX2 ! ! R12 R(11,12) 1.0747 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.699 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4109 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.9634 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3532 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.9646 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.3624 estimate D2E/DX2 ! ! A7 A(1,4,5) 108.3532 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4109 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.3624 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.699 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.9646 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.9634 estimate D2E/DX2 ! ! A13 A(4,7,8) 115.5127 estimate D2E/DX2 ! ! A14 A(4,7,11) 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.677 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5127 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.8019 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.677 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.8191 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.8619 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3187 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8191 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -62.8378 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 58.229 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 62.8378 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -58.9332 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 58.9332 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -58.229 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -174.2751 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 6.7897 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -55.8447 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 125.22 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.2751 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -114.6602 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -64.2751 estimate D2E/DX2 ! ! D17 D(1,4,7,11) 114.6602 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 55.8447 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -125.22 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 174.2751 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -6.7897 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 1.158 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -179.0672 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.948 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.1732 estimate D2E/DX2 ! ! D26 D(1,9,14,15) -1.158 estimate D2E/DX2 ! ! D27 D(1,9,14,16) 179.0672 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 179.948 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084778 3 1 0 1.034177 0.000000 -0.330028 4 6 0 -0.677878 1.298126 -0.516031 5 1 0 -1.712055 1.298126 -0.186003 6 1 0 -0.677878 1.298126 -1.600809 7 6 0 0.027405 2.528755 -0.000801 8 1 0 -0.004106 2.668755 1.066536 9 6 0 -0.705283 -1.230629 -0.515230 10 1 0 -0.673772 -1.370629 -1.582567 11 6 0 0.671572 3.395764 -0.753067 12 1 0 0.724257 3.290034 -1.821215 13 1 0 1.170090 4.249049 -0.334149 14 6 0 -1.349450 -2.097638 0.237036 15 1 0 -1.402135 -1.991908 1.305184 16 1 0 -1.847968 -2.950923 -0.181882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084778 0.000000 3 H 1.085560 1.752483 0.000000 4 C 1.552719 2.169617 2.156585 0.000000 5 H 2.156585 2.496227 3.040997 1.085560 0.000000 6 H 2.169617 3.058926 2.496227 1.084778 1.752483 7 C 2.528904 2.752060 2.741639 1.509084 2.138801 8 H 2.873981 2.668820 3.186012 2.199343 2.522809 9 C 1.509084 2.138200 2.138801 2.528904 2.741639 10 H 2.199343 3.073650 2.522809 2.873981 3.186012 11 C 3.542503 3.919170 3.441171 2.505451 3.225418 12 H 3.829582 4.449008 3.625468 2.763546 3.546439 13 H 4.419863 4.629998 4.251225 3.486548 4.127548 14 C 2.505451 2.634343 3.225418 3.542503 3.441171 15 H 2.763546 2.445866 3.546439 3.829582 3.625468 16 H 3.486548 3.705045 4.127548 4.419863 4.251225 6 7 8 9 10 6 H 0.000000 7 C 2.138200 0.000000 8 H 3.073650 1.076940 0.000000 9 C 2.752060 3.864510 4.266008 0.000000 10 H 2.668820 4.266008 4.876763 1.076940 0.000000 11 C 2.634343 1.316267 2.072689 4.832784 5.021605 12 H 2.445866 2.092620 3.042303 4.917883 4.871675 13 H 3.705045 2.091952 2.416193 5.794540 6.044763 14 C 3.919170 4.832784 5.021605 1.316267 2.072689 15 H 4.449008 4.917883 4.871675 2.092620 3.042303 16 H 4.629998 5.794540 6.044763 2.091952 2.416193 11 12 13 14 15 11 C 0.000000 12 H 1.074661 0.000000 13 H 1.073363 1.824786 0.000000 14 C 5.936522 6.128921 6.852355 0.000000 15 H 6.128921 6.495755 6.946460 1.074661 0.000000 16 H 6.852355 6.946460 7.808423 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 0.338939 -0.649063 0.258015 2 1 0 0.338939 -0.649063 1.342793 3 1 0 1.373116 -0.649063 -0.072012 4 6 0 -0.338939 0.649063 -0.258015 5 1 0 -1.373116 0.649063 0.072012 6 1 0 -0.338939 0.649063 -1.342793 7 6 0 0.366344 1.879692 0.257215 8 1 0 0.334833 2.019692 1.324552 9 6 0 -0.366344 -1.879692 -0.257215 10 1 0 -0.334833 -2.019692 -1.324552 11 6 0 1.010511 2.746701 -0.495051 12 1 0 1.063196 2.640971 -1.563200 13 1 0 1.509029 3.599986 -0.076133 14 6 0 -1.010511 -2.746701 0.495051 15 1 0 -1.063196 -2.640971 1.563200 16 1 0 -1.509029 -3.599986 0.076133 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037719 1.3636356 1.3463992 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 213.0814071432 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. 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) = -234.609576391 A.U. after 13 cycles Convg = 0.1637D-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 -10.17032 Alpha occ. eigenvalues -- -10.17032 -0.81013 -0.77122 -0.71179 -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 -0.26172 -0.24781 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 0.24107 0.29670 0.31566 Alpha virt. eigenvalues -- 0.37749 0.38177 0.48662 0.50992 0.53034 Alpha virt. eigenvalues -- 0.53212 0.54912 0.58119 0.60411 0.60606 Alpha virt. eigenvalues -- 0.65289 0.67148 0.68464 0.69645 0.70102 Alpha virt. eigenvalues -- 0.75201 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 1.19752 1.31214 1.32472 1.34788 Alpha virt. eigenvalues -- 1.37457 1.47133 1.49148 1.60044 1.61907 Alpha virt. eigenvalues -- 1.68256 1.71871 1.75976 1.84546 1.91052 Alpha virt. eigenvalues -- 1.92662 1.95284 2.00597 2.00696 2.02942 Alpha virt. eigenvalues -- 2.10821 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 4.11910 4.14373 4.19007 4.33364 Alpha virt. eigenvalues -- 4.40020 4.51771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051532 0.369315 0.364660 0.355172 -0.043131 -0.038308 2 H 0.369315 0.594886 -0.035795 -0.038308 -0.004715 0.005538 3 H 0.364660 -0.035795 0.592179 -0.043131 0.006384 -0.004715 4 C 0.355172 -0.038308 -0.043131 5.051532 0.364660 0.369315 5 H -0.043131 -0.004715 0.006384 0.364660 0.592179 -0.035795 6 H -0.038308 0.005538 -0.004715 0.369315 -0.035795 0.594886 7 C -0.043141 -0.002162 0.000365 0.389189 -0.031342 -0.037321 8 H -0.001889 0.003951 -0.000183 -0.057366 -0.002371 0.005546 9 C 0.389189 -0.037321 -0.031342 -0.043141 0.000365 -0.002162 10 H -0.057366 0.005546 -0.002371 -0.001889 -0.000183 0.003951 11 C -0.002432 0.000078 0.002029 -0.032575 0.001489 -0.007218 12 H 0.000233 0.000025 0.000100 -0.013607 0.000174 0.007239 13 H -0.000112 0.000005 -0.000066 0.005337 -0.000224 0.000047 14 C -0.032575 -0.007218 0.001489 -0.002432 0.002029 0.000078 15 H -0.013607 0.007239 0.000174 0.000233 0.000100 0.000025 16 H 0.005337 0.000047 -0.000224 -0.000112 -0.000066 0.000005 7 8 9 10 11 12 1 C -0.043141 -0.001889 0.389189 -0.057366 -0.002432 0.000233 2 H -0.002162 0.003951 -0.037321 0.005546 0.000078 0.000025 3 H 0.000365 -0.000183 -0.031342 -0.002371 0.002029 0.000100 4 C 0.389189 -0.057366 -0.043141 -0.001889 -0.032575 -0.013607 5 H -0.031342 -0.002371 0.000365 -0.000183 0.001489 0.000174 6 H -0.037321 0.005546 -0.002162 0.003951 -0.007218 0.007239 7 C 4.758513 0.368936 0.004240 0.000007 0.696040 -0.035482 8 H 0.368936 0.610555 0.000007 0.000006 -0.049092 0.006649 9 C 0.004240 0.000007 4.758513 0.368936 -0.000024 -0.000013 10 H 0.000007 0.000006 0.368936 0.610555 0.000001 0.000000 11 C 0.696040 -0.049092 -0.000024 0.000001 4.993757 0.370513 12 H -0.035482 0.006649 -0.000013 0.000000 0.370513 0.575916 13 H -0.024955 -0.008983 0.000002 0.000000 0.366709 -0.045735 14 C -0.000024 0.000001 0.696040 -0.049092 -0.000002 0.000000 15 H -0.000013 0.000000 -0.035482 0.006649 0.000000 0.000000 16 H 0.000002 0.000000 -0.024955 -0.008983 0.000000 0.000000 13 14 15 16 1 C -0.000112 -0.032575 -0.013607 0.005337 2 H 0.000005 -0.007218 0.007239 0.000047 3 H -0.000066 0.001489 0.000174 -0.000224 4 C 0.005337 -0.002432 0.000233 -0.000112 5 H -0.000224 0.002029 0.000100 -0.000066 6 H 0.000047 0.000078 0.000025 0.000005 7 C -0.024955 -0.000024 -0.000013 0.000002 8 H -0.008983 0.000001 0.000000 0.000000 9 C 0.000002 0.696040 -0.035482 -0.024955 10 H 0.000000 -0.049092 0.006649 -0.008983 11 C 0.366709 -0.000002 0.000000 0.000000 12 H -0.045735 0.000000 0.000000 0.000000 13 H 0.570523 0.000000 0.000000 0.000000 14 C 0.000000 4.993757 0.370513 0.366709 15 H 0.000000 0.370513 0.575916 -0.045735 16 H 0.000000 0.366709 -0.045735 0.570523 Mulliken atomic charges: 1 1 C -0.302877 2 H 0.138889 3 H 0.150446 4 C -0.302877 5 H 0.150446 6 H 0.138889 7 C -0.042854 8 H 0.124232 9 C -0.042854 10 H 0.124232 11 C -0.339274 12 H 0.133986 13 H 0.137451 14 C -0.339274 15 H 0.133986 16 H 0.137451 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013542 2 H 0.000000 3 H 0.000000 4 C -0.013542 5 H 0.000000 6 H 0.000000 7 C 0.081378 8 H 0.000000 9 C 0.081378 10 H 0.000000 11 C -0.067836 12 H 0.000000 13 H 0.000000 14 C -0.067836 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.3202 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= -39.4766 YY= -39.1640 ZZ= -35.7508 XY= 1.4727 XZ= -0.5296 YZ= 0.6489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3461 YY= -1.0335 ZZ= 2.3796 XY= 1.4727 XZ= -0.5296 YZ= 0.6489 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= -174.8945 YYYY= -964.2608 ZZZZ= -107.0586 XXXY= -140.8530 XXXZ= 14.1882 YYYX= -93.9623 YYYZ= 53.2233 ZZZX= 12.1647 ZZZY= 41.1482 XXYY= -183.0785 XXZZ= -47.3739 YYZZ= -172.0697 XXYZ= 14.9613 YYXZ= 3.0934 ZZXY= -41.3330 N-N= 2.130814071432D+02 E-N=-9.683622073545D+02 KE= 2.324998402385D+02 Symmetry AG KE= 1.178141589323D+02 Symmetry AU KE= 1.146856813062D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012610365 -0.000937127 -0.008914516 2 1 0.000715654 -0.000400696 0.008238758 3 1 0.008313954 0.000264008 -0.001842702 4 6 0.012610365 0.000937127 0.008914516 5 1 -0.008313954 -0.000264008 0.001842702 6 1 -0.000715654 0.000400696 -0.008238758 7 6 -0.012218347 -0.016220537 -0.000322286 8 1 0.000045915 0.001443576 0.010146497 9 6 0.012218347 0.016220537 0.000322286 10 1 -0.000045915 -0.001443576 -0.010146497 11 6 0.005874107 0.008361929 -0.005427301 12 1 0.000421577 -0.001012848 -0.009940904 13 1 0.004779264 0.008043443 0.003711383 14 6 -0.005874107 -0.008361929 0.005427301 15 1 -0.000421577 0.001012848 0.009940904 16 1 -0.004779264 -0.008043443 -0.003711383 ------------------------------------------------------------------- Cartesian Forces: Max 0.016220537 RMS 0.007168393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022218873 RMS 0.005308838 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=-4.23422982D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02347785 RMS(Int)= 0.00008728 Iteration 2 RMS(Cart)= 0.00009011 RMS(Int)= 0.00001658 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04993 0.00824 0.00000 0.02298 0.02298 2.07292 R2 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R3 2.93421 0.00008 0.00000 0.00030 0.00030 2.93452 R4 2.85175 -0.00063 0.00000 -0.00197 -0.00197 2.84979 R5 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R6 2.04993 0.00824 0.00000 0.02298 0.02298 2.07292 R7 2.85175 -0.00063 0.00000 -0.00197 -0.00197 2.84979 R8 2.03512 0.01024 0.00000 0.02785 0.02785 2.06297 R9 2.48739 0.02222 0.00000 0.03510 0.03510 2.52249 R10 2.03512 0.01024 0.00000 0.02785 0.02785 2.06297 R11 2.48739 0.02222 0.00000 0.03510 0.03510 2.52249 R12 2.03081 0.01000 0.00000 0.02697 0.02697 2.05778 R13 2.02836 0.01007 0.00000 0.02703 0.02703 2.05540 R14 2.03081 0.01000 0.00000 0.02697 0.02697 2.05778 R15 2.02836 0.01007 0.00000 0.02703 0.02703 2.05540 A1 1.87970 -0.00007 0.00000 -0.00948 -0.00949 1.87021 A2 1.90958 -0.00023 0.00000 0.00232 0.00229 1.91187 A3 1.91922 -0.00116 0.00000 -0.00409 -0.00416 1.91506 A4 1.89112 -0.00106 0.00000 -0.00506 -0.00507 1.88605 A5 1.91924 -0.00052 0.00000 -0.00042 -0.00043 1.91882 A6 1.94364 0.00296 0.00000 0.01589 0.01586 1.95950 A7 1.89112 -0.00106 0.00000 -0.00506 -0.00507 1.88605 A8 1.90958 -0.00023 0.00000 0.00232 0.00229 1.91187 A9 1.94364 0.00296 0.00000 0.01589 0.01586 1.95950 A10 1.87970 -0.00007 0.00000 -0.00948 -0.00949 1.87021 A11 1.91924 -0.00052 0.00000 -0.00042 -0.00043 1.91882 A12 1.91922 -0.00116 0.00000 -0.00409 -0.00416 1.91506 A13 2.01608 -0.00051 0.00000 -0.00183 -0.00183 2.01425 A14 2.17820 0.00158 0.00000 0.00706 0.00705 2.18526 A15 2.08876 -0.00107 0.00000 -0.00527 -0.00527 2.08349 A16 2.01608 -0.00051 0.00000 -0.00183 -0.00183 2.01425 A17 2.17820 0.00158 0.00000 0.00706 0.00705 2.18526 A18 2.08876 -0.00107 0.00000 -0.00527 -0.00527 2.08349 A19 2.12614 -0.00024 0.00000 -0.00146 -0.00146 2.12468 A20 2.12689 0.00036 0.00000 0.00219 0.00219 2.12908 A21 2.03014 -0.00012 0.00000 -0.00073 -0.00073 2.02941 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 -0.00073 -0.00073 2.02941 D1 -1.09673 -0.00082 0.00000 -0.01291 -0.01293 -1.10965 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.01629 -0.00032 0.00000 -0.00686 -0.00689 1.00939 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09673 0.00082 0.00000 0.01291 0.01293 1.10965 D6 -1.02858 0.00050 0.00000 0.00606 0.00603 -1.02255 D7 1.02858 -0.00050 0.00000 -0.00606 -0.00603 1.02255 D8 -1.01629 0.00032 0.00000 0.00686 0.00689 -1.00939 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04167 0.00052 0.00000 -0.00414 -0.00415 -3.04582 D11 0.11850 0.00057 0.00000 -0.00166 -0.00167 0.11684 D12 -0.97467 -0.00060 0.00000 -0.01851 -0.01852 -0.99319 D13 2.18550 -0.00054 0.00000 -0.01603 -0.01603 2.16947 D14 1.12181 -0.00036 0.00000 -0.01485 -0.01484 1.10698 D15 -2.00120 -0.00031 0.00000 -0.01237 -0.01235 -2.01355 D16 -1.12181 0.00036 0.00000 0.01485 0.01484 -1.10698 D17 2.00120 0.00031 0.00000 0.01237 0.01235 2.01355 D18 0.97467 0.00060 0.00000 0.01851 0.01852 0.99319 D19 -2.18550 0.00054 0.00000 0.01603 0.01603 -2.16947 D20 3.04167 -0.00052 0.00000 0.00414 0.00415 3.04582 D21 -0.11850 -0.00057 0.00000 0.00166 0.00167 -0.11684 D22 0.02021 0.00006 0.00000 0.00216 0.00216 0.02237 D23 -3.12531 0.00007 0.00000 0.00244 0.00244 -3.12287 D24 -3.14068 0.00001 0.00000 -0.00038 -0.00038 -3.14106 D25 -0.00302 0.00002 0.00000 -0.00009 -0.00009 -0.00311 D26 -0.02021 -0.00006 0.00000 -0.00216 -0.00216 -0.02237 D27 3.12531 -0.00007 0.00000 -0.00244 -0.00244 3.12287 D28 3.14068 -0.00001 0.00000 0.00038 0.00038 3.14106 D29 0.00302 -0.00002 0.00000 0.00009 0.00009 0.00311 Item Value Threshold Converged? Maximum Force 0.022219 0.000450 NO RMS Force 0.005309 0.000300 NO Maximum Displacement 0.075204 0.001800 NO RMS Displacement 0.023444 0.001200 NO Predicted change in Energy=-2.143880D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009182 -0.004950 -0.000358 2 1 0 -0.008653 -0.008147 1.096577 3 1 0 1.039909 -0.008007 -0.324773 4 6 0 -0.668696 1.303076 -0.515673 5 1 0 -1.717787 1.306133 -0.191258 6 1 0 -0.669225 1.306273 -1.612608 7 6 0 0.031634 2.536505 -0.003439 8 1 0 0.004193 2.675220 1.079040 9 6 0 -0.709511 -1.238379 -0.512592 10 1 0 -0.682071 -1.377094 -1.595071 11 6 0 0.679432 3.424250 -0.761116 12 1 0 0.730709 3.323697 -1.844182 13 1 0 1.182036 4.288845 -0.333463 14 6 0 -1.357310 -2.126123 0.245085 15 1 0 -1.408586 -2.025571 1.328151 16 1 0 -1.859914 -2.990719 -0.182568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096940 0.000000 3 H 1.098110 1.766272 0.000000 4 C 1.552881 2.180439 2.162108 0.000000 5 H 2.162108 2.511372 3.057724 1.098110 0.000000 6 H 2.180439 3.082814 2.511372 1.096940 1.766272 7 C 2.541784 2.772528 2.755797 1.508042 2.146989 8 H 2.889392 2.683455 3.200485 2.208771 2.540329 9 C 1.508042 2.143385 2.146989 2.541784 2.755797 10 H 2.208771 3.093942 2.540329 2.889392 3.200485 11 C 3.579434 3.963058 3.478610 2.525286 3.249279 12 H 3.876469 4.505097 3.674841 2.793954 3.577409 13 H 4.468404 4.682616 4.299211 3.517560 4.162423 14 C 2.525286 2.651366 3.249279 3.579434 3.478610 15 H 2.793954 2.466463 3.577409 3.876469 3.674841 16 H 3.517560 3.736191 4.162423 4.468404 4.299211 6 7 8 9 10 6 H 0.000000 7 C 2.143385 0.000000 8 H 3.093942 1.091676 0.000000 9 C 2.772528 3.880499 4.284731 0.000000 10 H 2.683455 4.284731 4.903374 1.091676 0.000000 11 C 2.651366 1.334844 2.098372 4.871450 5.059849 12 H 2.466463 2.120546 3.081165 4.965873 4.914818 13 H 3.736191 2.122037 2.446685 5.844677 6.096673 14 C 3.963058 4.871450 5.059849 1.334844 2.098372 15 H 4.505097 4.965873 4.914818 2.120546 3.081165 16 H 4.682616 5.844677 6.096673 2.122037 2.446685 11 12 13 14 15 11 C 0.000000 12 H 1.088932 0.000000 13 H 1.087669 1.848643 0.000000 14 C 5.997283 6.198822 6.923498 0.000000 15 H 6.198822 6.576849 7.024538 1.088932 0.000000 16 H 6.923498 7.024538 7.891026 1.087669 1.848643 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 0.329757 -0.654013 0.257658 2 1 0 0.330286 -0.657210 1.354593 3 1 0 1.378848 -0.657070 -0.066758 4 6 0 -0.329757 0.654013 -0.257658 5 1 0 -1.378848 0.657070 0.066758 6 1 0 -0.330286 0.657210 -1.354593 7 6 0 0.370572 1.887442 0.254576 8 1 0 0.343132 2.026157 1.337056 9 6 0 -0.370572 -1.887442 -0.254576 10 1 0 -0.343132 -2.026157 -1.337056 11 6 0 1.018371 2.775187 -0.503100 12 1 0 1.069648 2.674634 -1.586167 13 1 0 1.520975 3.639782 -0.075448 14 6 0 -1.018371 -2.775187 0.503100 15 1 0 -1.069648 -2.674634 1.586167 16 1 0 -1.520975 -3.639782 0.075448 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8670756 1.3408704 1.3227324 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 211.4222034382 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. 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) = -234.611626189 A.U. after 11 cycles Convg = 0.4034D-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 -0.003056940 -0.000380526 -0.001806391 2 1 0.000394989 0.000132447 0.000441699 3 1 0.000705678 -0.000232451 0.000331957 4 6 0.003056940 0.000380526 0.001806391 5 1 -0.000705678 0.000232451 -0.000331957 6 1 -0.000394989 -0.000132447 -0.000441699 7 6 -0.000537258 -0.000991812 -0.001724778 8 1 0.000558033 0.000519977 -0.000040847 9 6 0.000537258 0.000991812 0.001724778 10 1 -0.000558033 -0.000519977 0.000040847 11 6 -0.000445964 -0.000339324 0.001000613 12 1 -0.000153301 -0.000285049 0.000312457 13 1 -0.000455970 -0.000408169 0.000051155 14 6 0.000445964 0.000339324 -0.001000613 15 1 0.000153301 0.000285049 -0.000312457 16 1 0.000455970 0.000408169 -0.000051155 ------------------------------------------------------------------- Cartesian Forces: Max 0.003056940 RMS 0.000924414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001976032 RMS 0.000578377 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= 1.12D-01 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00643 0.00646 0.01711 0.01712 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04088 Eigenvalues --- 0.04089 0.05359 0.05417 0.09241 0.09251 Eigenvalues --- 0.12786 0.12804 0.15915 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21831 0.21955 Eigenvalues --- 0.22001 0.22004 0.27331 0.30826 0.31443 Eigenvalues --- 0.34861 0.35331 0.35391 0.35423 0.36367 Eigenvalues --- 0.36370 0.36647 0.36699 0.36808 0.37732 Eigenvalues --- 0.62871 0.670941000.000001000.000001000.00000 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=-9.92579617D-05. Quartic linear search produced a step of -0.01765. Iteration 1 RMS(Cart)= 0.00915764 RMS(Int)= 0.00003591 Iteration 2 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07292 0.00044 -0.00041 0.00210 0.00169 2.07461 R2 2.07513 0.00058 -0.00042 0.00250 0.00208 2.07721 R3 2.93452 -0.00148 -0.00001 -0.00528 -0.00529 2.92923 R4 2.84979 -0.00184 0.00003 -0.00581 -0.00578 2.84401 R5 2.07513 0.00058 -0.00042 0.00250 0.00208 2.07721 R6 2.07292 0.00044 -0.00041 0.00210 0.00169 2.07461 R7 2.84979 -0.00184 0.00003 -0.00581 -0.00578 2.84401 R8 2.06297 0.00001 -0.00049 0.00110 0.00060 2.06357 R9 2.52249 -0.00198 -0.00062 -0.00174 -0.00236 2.52012 R10 2.06297 0.00001 -0.00049 0.00110 0.00060 2.06357 R11 2.52249 -0.00198 -0.00062 -0.00174 -0.00236 2.52012 R12 2.05778 -0.00030 -0.00048 0.00023 -0.00024 2.05754 R13 2.05540 -0.00051 -0.00048 -0.00034 -0.00082 2.05458 R14 2.05778 -0.00030 -0.00048 0.00023 -0.00024 2.05754 R15 2.05540 -0.00051 -0.00048 -0.00034 -0.00082 2.05458 A1 1.87021 -0.00024 0.00017 -0.00540 -0.00523 1.86498 A2 1.91187 -0.00010 -0.00004 0.00029 0.00024 1.91211 A3 1.91506 0.00003 0.00007 0.00127 0.00134 1.91640 A4 1.88605 0.00012 0.00009 0.00114 0.00123 1.88728 A5 1.91882 -0.00022 0.00001 -0.00115 -0.00115 1.91767 A6 1.95950 0.00038 -0.00028 0.00343 0.00315 1.96265 A7 1.88605 0.00012 0.00009 0.00114 0.00123 1.88728 A8 1.91187 -0.00010 -0.00004 0.00029 0.00024 1.91211 A9 1.95950 0.00038 -0.00028 0.00343 0.00315 1.96265 A10 1.87021 -0.00024 0.00017 -0.00540 -0.00523 1.86498 A11 1.91882 -0.00022 0.00001 -0.00115 -0.00115 1.91767 A12 1.91506 0.00003 0.00007 0.00127 0.00134 1.91640 A13 2.01425 0.00075 0.00003 0.00459 0.00462 2.01887 A14 2.18526 0.00001 -0.00012 0.00034 0.00021 2.18547 A15 2.08349 -0.00077 0.00009 -0.00486 -0.00477 2.07872 A16 2.01425 0.00075 0.00003 0.00459 0.00462 2.01887 A17 2.18526 0.00001 -0.00012 0.00034 0.00021 2.18547 A18 2.08349 -0.00077 0.00009 -0.00486 -0.00477 2.07872 A19 2.12468 -0.00026 0.00003 -0.00163 -0.00161 2.12308 A20 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A21 2.02941 0.00043 0.00001 0.00264 0.00265 2.03206 A22 2.12468 -0.00026 0.00003 -0.00163 -0.00161 2.12308 A23 2.12908 -0.00018 -0.00004 -0.00101 -0.00105 2.12803 A24 2.02941 0.00043 0.00001 0.00264 0.00265 2.03206 D1 -1.10965 -0.00027 0.00023 -0.00564 -0.00542 -1.11507 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00939 -0.00022 0.00012 -0.00414 -0.00402 1.00537 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10965 0.00027 -0.00023 0.00564 0.00542 1.11507 D6 -1.02255 0.00005 -0.00011 0.00150 0.00140 -1.02115 D7 1.02255 -0.00005 0.00011 -0.00150 -0.00140 1.02115 D8 -1.00939 0.00022 -0.00012 0.00414 0.00402 -1.00537 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.04582 0.00010 0.00007 -0.01144 -0.01136 -3.05719 D11 0.11684 0.00005 0.00003 -0.01465 -0.01462 0.10222 D12 -0.99319 -0.00030 0.00033 -0.01795 -0.01762 -1.01082 D13 2.16947 -0.00035 0.00028 -0.02116 -0.02088 2.14859 D14 1.10698 -0.00005 0.00026 -0.01504 -0.01477 1.09220 D15 -2.01355 -0.00010 0.00022 -0.01824 -0.01803 -2.03158 D16 -1.10698 0.00005 -0.00026 0.01504 0.01477 -1.09220 D17 2.01355 0.00010 -0.00022 0.01824 0.01803 2.03158 D18 0.99319 0.00030 -0.00033 0.01795 0.01762 1.01082 D19 -2.16947 0.00035 -0.00028 0.02116 0.02088 -2.14859 D20 3.04582 -0.00010 -0.00007 0.01144 0.01136 3.05719 D21 -0.11684 -0.00005 -0.00003 0.01465 0.01462 -0.10222 D22 0.02237 -0.00008 -0.00004 -0.00315 -0.00318 0.01918 D23 -3.12287 -0.00017 -0.00004 -0.00584 -0.00588 -3.12875 D24 -3.14106 -0.00001 0.00001 0.00028 0.00028 -3.14078 D25 -0.00311 -0.00010 0.00000 -0.00241 -0.00242 -0.00553 D26 -0.02237 0.00008 0.00004 0.00315 0.00318 -0.01918 D27 3.12287 0.00017 0.00004 0.00584 0.00588 3.12875 D28 3.14106 0.00001 -0.00001 -0.00028 -0.00028 3.14078 D29 0.00311 0.00010 0.00000 0.00241 0.00242 0.00553 Item Value Threshold Converged? Maximum Force 0.001976 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.025687 0.001800 NO RMS Displacement 0.009158 0.001200 NO Predicted change in Energy=-5.119699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015755 -0.005621 0.002044 2 1 0 -0.019487 -0.006409 1.099871 3 1 0 1.037260 -0.015980 -0.313108 4 6 0 -0.662123 1.303747 -0.518075 5 1 0 -1.715138 1.314107 -0.202923 6 1 0 -0.658391 1.304535 -1.615902 7 6 0 0.037620 2.533408 -0.004972 8 1 0 0.017786 2.671793 1.078038 9 6 0 -0.715498 -1.235282 -0.511059 10 1 0 -0.695664 -1.373667 -1.594069 11 6 0 0.677124 3.426378 -0.761350 12 1 0 0.722260 3.329340 -1.844882 13 1 0 1.175668 4.291856 -0.331831 14 6 0 -1.355002 -2.128252 0.245320 15 1 0 -1.400138 -2.031214 1.328851 16 1 0 -1.853546 -2.993730 -0.184200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097834 0.000000 3 H 1.099213 1.764459 0.000000 4 C 1.550083 2.178816 2.161387 0.000000 5 H 2.161387 2.513219 3.058916 1.099213 0.000000 6 H 2.178816 3.082564 2.513219 1.097834 1.764459 7 C 2.539599 2.770309 2.755651 1.504985 2.144305 8 H 2.885729 2.678551 3.193547 2.209389 2.546998 9 C 1.504985 2.142348 2.144305 2.539599 2.755651 10 H 2.209389 3.095791 2.546998 2.885729 3.193547 11 C 3.583500 3.966540 3.490051 2.521573 3.239823 12 H 3.883010 4.510985 3.692794 2.789258 3.563440 13 H 4.472054 4.685429 4.310100 3.512970 4.152152 14 C 2.521573 2.648788 3.239823 3.583500 3.490051 15 H 2.789258 2.461395 3.563440 3.883010 3.692794 16 H 3.512970 3.733189 4.152152 4.472054 4.310100 6 7 8 9 10 6 H 0.000000 7 C 2.142348 0.000000 8 H 3.095791 1.091996 0.000000 9 C 2.770309 3.876382 4.281141 0.000000 10 H 2.678551 4.281141 4.900501 1.091996 0.000000 11 C 2.648788 1.333593 2.094630 4.871665 5.061463 12 H 2.461395 2.118374 3.077679 4.968099 4.918505 13 H 3.733189 2.119936 2.439882 5.844475 6.098629 14 C 3.966540 4.871665 5.061463 1.333593 2.094630 15 H 4.510985 4.968099 4.918505 2.118374 3.077679 16 H 4.685429 5.844475 6.098629 2.119936 2.439882 11 12 13 14 15 11 C 0.000000 12 H 1.088804 0.000000 13 H 1.087237 1.849686 0.000000 14 C 5.999737 6.202361 6.924968 0.000000 15 H 6.202361 6.581239 7.026653 1.088804 0.000000 16 H 6.924968 7.026653 7.891622 1.087237 1.849686 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 0.323184 -0.654684 0.260059 2 1 0 0.319452 -0.655472 1.357887 3 1 0 1.376199 -0.665044 -0.055092 4 6 0 -0.323184 0.654684 -0.260059 5 1 0 -1.376199 0.665044 0.055092 6 1 0 -0.319452 0.655472 -1.357887 7 6 0 0.376559 1.884345 0.253043 8 1 0 0.356725 2.022730 1.336053 9 6 0 -0.376559 -1.884345 -0.253043 10 1 0 -0.356725 -2.022730 -1.336053 11 6 0 1.016063 2.777315 -0.503335 12 1 0 1.061199 2.680277 -1.586866 13 1 0 1.514607 3.642793 -0.073815 14 6 0 -1.016063 -2.777315 0.503335 15 1 0 -1.061199 -2.680277 1.586866 16 1 0 -1.514607 -3.642793 0.073815 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0121816 1.3409123 1.3220010 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 211.5677934810 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. 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) = -234.611694211 A.U. after 9 cycles Convg = 0.9751D-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 -0.000924740 0.000091634 -0.000600729 2 1 0.000097891 -0.000006730 -0.000012337 3 1 0.000164712 -0.000080016 0.000198317 4 6 0.000924740 -0.000091634 0.000600729 5 1 -0.000164712 0.000080016 -0.000198317 6 1 -0.000097891 0.000006730 0.000012337 7 6 -0.000244335 -0.000255220 -0.000282337 8 1 0.000214024 0.000040550 -0.000137486 9 6 0.000244335 0.000255220 0.000282337 10 1 -0.000214024 -0.000040550 0.000137486 11 6 -0.000042611 0.000304790 0.000022643 12 1 0.000018799 -0.000060981 0.000197938 13 1 -0.000165708 -0.000198114 -0.000040844 14 6 0.000042611 -0.000304790 -0.000022643 15 1 -0.000018799 0.000060981 -0.000197938 16 1 0.000165708 0.000198114 0.000040844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924740 RMS 0.000272704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403951 RMS 0.000141901 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= 1.33D+00 RLast= 6.15D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00465 0.00646 0.01700 0.01705 Eigenvalues --- 0.03143 0.03196 0.03196 0.03218 0.04058 Eigenvalues --- 0.04059 0.05000 0.05405 0.09178 0.09290 Eigenvalues --- 0.12813 0.12882 0.15588 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21268 0.21947 Eigenvalues --- 0.22000 0.22032 0.27167 0.31443 0.31842 Eigenvalues --- 0.35059 0.35331 0.35423 0.35484 0.36367 Eigenvalues --- 0.36434 0.36647 0.36713 0.36808 0.37352 Eigenvalues --- 0.62871 0.681701000.000001000.000001000.00000 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=-1.57693810D-05. Quartic linear search produced a step of 0.51650. Iteration 1 RMS(Cart)= 0.01162430 RMS(Int)= 0.00004780 Iteration 2 RMS(Cart)= 0.00006769 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00001 0.00087 -0.00041 0.00046 2.07507 R2 2.07721 0.00010 0.00108 -0.00005 0.00103 2.07824 R3 2.92923 -0.00040 -0.00273 -0.00030 -0.00303 2.92620 R4 2.84401 -0.00031 -0.00298 0.00058 -0.00240 2.84161 R5 2.07721 0.00010 0.00108 -0.00005 0.00103 2.07824 R6 2.07461 -0.00001 0.00087 -0.00041 0.00046 2.07507 R7 2.84401 -0.00031 -0.00298 0.00058 -0.00240 2.84161 R8 2.06357 -0.00013 0.00031 -0.00045 -0.00014 2.06344 R9 2.52012 -0.00017 -0.00122 0.00088 -0.00034 2.51979 R10 2.06357 -0.00013 0.00031 -0.00045 -0.00014 2.06344 R11 2.52012 -0.00017 -0.00122 0.00088 -0.00034 2.51979 R12 2.05754 -0.00019 -0.00013 -0.00040 -0.00053 2.05701 R13 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 R14 2.05754 -0.00019 -0.00013 -0.00040 -0.00053 2.05701 R15 2.05458 -0.00025 -0.00042 -0.00041 -0.00083 2.05375 A1 1.86498 -0.00006 -0.00270 -0.00129 -0.00399 1.86098 A2 1.91211 -0.00003 0.00012 0.00039 0.00051 1.91263 A3 1.91640 -0.00011 0.00069 -0.00109 -0.00040 1.91600 A4 1.88728 -0.00004 0.00064 -0.00017 0.00046 1.88774 A5 1.91767 -0.00010 -0.00059 -0.00010 -0.00070 1.91697 A6 1.96265 0.00033 0.00163 0.00209 0.00371 1.96636 A7 1.88728 -0.00004 0.00064 -0.00017 0.00046 1.88774 A8 1.91211 -0.00003 0.00012 0.00039 0.00051 1.91263 A9 1.96265 0.00033 0.00163 0.00209 0.00371 1.96636 A10 1.86498 -0.00006 -0.00270 -0.00129 -0.00399 1.86098 A11 1.91767 -0.00010 -0.00059 -0.00010 -0.00070 1.91697 A12 1.91640 -0.00011 0.00069 -0.00109 -0.00040 1.91600 A13 2.01887 0.00009 0.00239 -0.00068 0.00171 2.02057 A14 2.18547 0.00016 0.00011 0.00109 0.00119 2.18666 A15 2.07872 -0.00024 -0.00247 -0.00040 -0.00287 2.07584 A16 2.01887 0.00009 0.00239 -0.00068 0.00171 2.02057 A17 2.18547 0.00016 0.00011 0.00109 0.00119 2.18666 A18 2.07872 -0.00024 -0.00247 -0.00040 -0.00287 2.07584 A19 2.12308 -0.00002 -0.00083 0.00040 -0.00043 2.12264 A20 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12730 A21 2.03206 0.00008 0.00137 -0.00019 0.00118 2.03324 A22 2.12308 -0.00002 -0.00083 0.00040 -0.00043 2.12264 A23 2.12803 -0.00006 -0.00054 -0.00019 -0.00074 2.12730 A24 2.03206 0.00008 0.00137 -0.00019 0.00118 2.03324 D1 -1.11507 -0.00011 -0.00280 -0.00142 -0.00422 -1.11929 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00537 -0.00006 -0.00208 -0.00032 -0.00240 1.00297 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11507 0.00011 0.00280 0.00142 0.00422 1.11929 D6 -1.02115 0.00006 0.00072 0.00109 0.00182 -1.01933 D7 1.02115 -0.00006 -0.00072 -0.00109 -0.00182 1.01933 D8 -1.00537 0.00006 0.00208 0.00032 0.00240 -1.00297 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.05719 0.00003 -0.00587 -0.01105 -0.01692 -3.07411 D11 0.10222 0.00002 -0.00755 -0.01143 -0.01898 0.08324 D12 -1.01082 -0.00017 -0.00910 -0.01332 -0.02242 -1.03323 D13 2.14859 -0.00019 -0.01078 -0.01369 -0.02448 2.12411 D14 1.09220 -0.00007 -0.00763 -0.01222 -0.01985 1.07236 D15 -2.03158 -0.00009 -0.00931 -0.01259 -0.02191 -2.05349 D16 -1.09220 0.00007 0.00763 0.01222 0.01985 -1.07236 D17 2.03158 0.00009 0.00931 0.01259 0.02191 2.05349 D18 1.01082 0.00017 0.00910 0.01332 0.02242 1.03323 D19 -2.14859 0.00019 0.01078 0.01369 0.02448 -2.12411 D20 3.05719 -0.00003 0.00587 0.01105 0.01692 3.07411 D21 -0.10222 -0.00002 0.00755 0.01143 0.01898 -0.08324 D22 0.01918 -0.00007 -0.00164 -0.00244 -0.00408 0.01511 D23 -3.12875 -0.00004 -0.00304 -0.00006 -0.00309 -3.13184 D24 -3.14078 -0.00005 0.00014 -0.00205 -0.00191 3.14049 D25 -0.00553 -0.00002 -0.00125 0.00033 -0.00092 -0.00646 D26 -0.01918 0.00007 0.00164 0.00244 0.00408 -0.01511 D27 3.12875 0.00004 0.00304 0.00006 0.00309 3.13184 D28 3.14078 0.00005 -0.00014 0.00205 0.00191 -3.14049 D29 0.00553 0.00002 0.00125 -0.00033 0.00092 0.00646 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.030660 0.001800 NO RMS Displacement 0.011616 0.001200 NO Predicted change in Energy=-1.705644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022963 -0.006792 0.005535 2 1 0 -0.033657 -0.005244 1.103562 3 1 0 1.033684 -0.024651 -0.298839 4 6 0 -0.654915 1.304918 -0.521566 5 1 0 -1.711562 1.322777 -0.217192 6 1 0 -0.644221 1.303370 -1.619593 7 6 0 0.044916 2.532621 -0.007618 8 1 0 0.034011 2.666669 1.075991 9 6 0 -0.722794 -1.234495 -0.508413 10 1 0 -0.711888 -1.368543 -1.592022 11 6 0 0.674620 3.433255 -0.762816 12 1 0 0.713538 3.341987 -1.846809 13 1 0 1.171092 4.298197 -0.330934 14 6 0 -1.352497 -2.135129 0.246785 15 1 0 -1.391416 -2.043860 1.330778 16 1 0 -1.848970 -3.000071 -0.185097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098080 0.000000 3 H 1.099757 1.762476 0.000000 4 C 1.548478 2.177964 2.160725 0.000000 5 H 2.160725 2.514637 3.059184 1.099757 0.000000 6 H 2.177964 3.082342 2.514637 1.098080 1.762476 7 C 2.540354 2.771579 2.757193 1.503715 2.143095 8 H 2.880367 2.672912 3.183191 2.209337 2.554485 9 C 1.503715 2.141128 2.143095 2.540354 2.757193 10 H 2.209337 3.095925 2.554485 2.880367 3.183191 11 C 3.593176 3.975965 3.507323 2.521048 3.231979 12 H 3.897170 4.524040 3.719268 2.789011 3.551615 13 H 4.480169 4.693485 4.325151 3.511461 4.144364 14 C 2.521048 2.647606 3.231979 3.593176 3.507323 15 H 2.789011 2.459897 3.551615 3.897170 3.719268 16 H 3.511461 3.731621 4.144364 4.480169 4.325151 6 7 8 9 10 6 H 0.000000 7 C 2.141128 0.000000 8 H 3.095925 1.091923 0.000000 9 C 2.771579 3.877026 4.278103 0.000000 10 H 2.672912 4.278103 4.894649 1.091923 0.000000 11 C 2.647606 1.333414 2.092665 4.879075 5.066285 12 H 2.459897 2.117724 3.075804 4.979813 4.928067 13 H 3.731621 2.118978 2.436037 5.850554 6.103106 14 C 3.975965 4.879075 5.066285 1.333414 2.092665 15 H 4.524040 4.979813 4.928067 2.117724 3.075804 16 H 4.693485 5.850554 6.103106 2.118978 2.436037 11 12 13 14 15 11 C 0.000000 12 H 1.088524 0.000000 13 H 1.086799 1.849749 0.000000 14 C 6.011273 6.216947 6.934692 0.000000 15 H 6.216947 6.598124 7.039136 1.088524 0.000000 16 H 6.934692 7.039136 7.899795 1.086799 1.849749 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 0.315976 -0.655855 0.263551 2 1 0 0.305282 -0.654307 1.361577 3 1 0 1.372623 -0.673714 -0.040823 4 6 0 -0.315976 0.655855 -0.263551 5 1 0 -1.372623 0.673714 0.040823 6 1 0 -0.305282 0.654307 -1.361577 7 6 0 0.383855 1.883558 0.250398 8 1 0 0.372950 2.017606 1.334006 9 6 0 -0.383855 -1.883558 -0.250398 10 1 0 -0.372950 -2.017606 -1.334006 11 6 0 1.013559 2.784192 -0.504801 12 1 0 1.052477 2.692924 -1.588794 13 1 0 1.510031 3.649134 -0.072918 14 6 0 -1.013559 -2.784192 0.504801 15 1 0 -1.052477 -2.692924 1.588794 16 1 0 -1.510031 -3.649134 0.072918 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1799473 1.3373421 1.3175862 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 211.5459362504 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. 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) = -234.611713988 A.U. after 9 cycles Convg = 0.4183D-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 0.000324104 0.000271842 0.000205322 2 1 -0.000079787 -0.000006255 -0.000068242 3 1 -0.000064231 -0.000050445 0.000003162 4 6 -0.000324104 -0.000271842 -0.000205322 5 1 0.000064231 0.000050445 -0.000003162 6 1 0.000079787 0.000006255 0.000068242 7 6 0.000180661 0.000172078 0.000236664 8 1 -0.000015384 -0.000111783 -0.000021342 9 6 -0.000180661 -0.000172078 -0.000236664 10 1 0.000015384 0.000111783 0.000021342 11 6 -0.000052139 0.000030445 -0.000162141 12 1 0.000041725 0.000035256 -0.000003632 13 1 -0.000009303 0.000040987 -0.000007979 14 6 0.000052139 -0.000030445 0.000162141 15 1 -0.000041725 -0.000035256 0.000003632 16 1 0.000009303 -0.000040987 0.000007979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324104 RMS 0.000129912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000228135 RMS 0.000062835 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= 1.16D+00 RLast= 7.40D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00325 0.00646 0.01689 0.01702 Eigenvalues --- 0.03124 0.03196 0.03196 0.03220 0.04028 Eigenvalues --- 0.04031 0.05393 0.05420 0.09187 0.09332 Eigenvalues --- 0.12841 0.12909 0.15936 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16848 0.21747 0.21943 Eigenvalues --- 0.22000 0.22043 0.27185 0.31443 0.33607 Eigenvalues --- 0.35274 0.35331 0.35423 0.35783 0.36367 Eigenvalues --- 0.36522 0.36647 0.36750 0.36808 0.37471 Eigenvalues --- 0.62871 0.695651000.000001000.000001000.00000 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=-3.56509078D-06. Quartic linear search produced a step of 0.20452. Iteration 1 RMS(Cart)= 0.00541229 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07507 -0.00007 0.00009 -0.00011 -0.00001 2.07506 R2 2.07824 -0.00006 0.00021 -0.00012 0.00009 2.07833 R3 2.92620 -0.00001 -0.00062 -0.00013 -0.00075 2.92545 R4 2.84161 0.00023 -0.00049 0.00063 0.00013 2.84174 R5 2.07824 -0.00006 0.00021 -0.00012 0.00009 2.07833 R6 2.07507 -0.00007 0.00009 -0.00011 -0.00001 2.07506 R7 2.84161 0.00023 -0.00049 0.00063 0.00013 2.84174 R8 2.06344 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R9 2.51979 0.00016 -0.00007 0.00017 0.00010 2.51989 R10 2.06344 -0.00003 -0.00003 0.00000 -0.00003 2.06340 R11 2.51979 0.00016 -0.00007 0.00017 0.00010 2.51989 R12 2.05701 0.00000 -0.00011 0.00006 -0.00004 2.05697 R13 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05373 R14 2.05701 0.00000 -0.00011 0.00006 -0.00004 2.05697 R15 2.05375 0.00003 -0.00017 0.00014 -0.00003 2.05373 A1 1.86098 0.00002 -0.00082 0.00064 -0.00018 1.86081 A2 1.91263 0.00002 0.00011 0.00015 0.00026 1.91289 A3 1.91600 -0.00001 -0.00008 -0.00013 -0.00021 1.91579 A4 1.88774 0.00003 0.00009 0.00029 0.00038 1.88812 A5 1.91697 -0.00002 -0.00014 -0.00038 -0.00052 1.91645 A6 1.96636 -0.00004 0.00076 -0.00050 0.00025 1.96662 A7 1.88774 0.00003 0.00009 0.00029 0.00038 1.88812 A8 1.91263 0.00002 0.00011 0.00015 0.00026 1.91289 A9 1.96636 -0.00004 0.00076 -0.00050 0.00025 1.96662 A10 1.86098 0.00002 -0.00082 0.00064 -0.00018 1.86081 A11 1.91697 -0.00002 -0.00014 -0.00038 -0.00052 1.91645 A12 1.91600 -0.00001 -0.00008 -0.00013 -0.00021 1.91579 A13 2.02057 -0.00010 0.00035 -0.00054 -0.00019 2.02038 A14 2.18666 -0.00001 0.00024 -0.00014 0.00011 2.18677 A15 2.07584 0.00011 -0.00059 0.00070 0.00011 2.07596 A16 2.02057 -0.00010 0.00035 -0.00054 -0.00019 2.02038 A17 2.18666 -0.00001 0.00024 -0.00014 0.00011 2.18677 A18 2.07584 0.00011 -0.00059 0.00070 0.00011 2.07596 A19 2.12264 0.00007 -0.00009 0.00039 0.00030 2.12294 A20 2.12730 -0.00002 -0.00015 -0.00014 -0.00029 2.12700 A21 2.03324 -0.00005 0.00024 -0.00025 -0.00001 2.03323 A22 2.12264 0.00007 -0.00009 0.00039 0.00030 2.12294 A23 2.12730 -0.00002 -0.00015 -0.00014 -0.00029 2.12700 A24 2.03324 -0.00005 0.00024 -0.00025 -0.00001 2.03323 D1 -1.11929 0.00005 -0.00086 0.00101 0.00014 -1.11915 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00297 0.00002 -0.00049 0.00040 -0.00009 1.00289 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11929 -0.00005 0.00086 -0.00101 -0.00014 1.11915 D6 -1.01933 -0.00003 0.00037 -0.00060 -0.00023 -1.01956 D7 1.01933 0.00003 -0.00037 0.00060 0.00023 1.01956 D8 -1.00297 -0.00002 0.00049 -0.00040 0.00009 -1.00289 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.07411 -0.00003 -0.00346 -0.00486 -0.00832 -3.08242 D11 0.08324 -0.00005 -0.00388 -0.00639 -0.01027 0.07296 D12 -1.03323 -0.00002 -0.00458 -0.00438 -0.00896 -1.04220 D13 2.12411 -0.00004 -0.00501 -0.00591 -0.01092 2.11319 D14 1.07236 -0.00002 -0.00406 -0.00461 -0.00867 1.06368 D15 -2.05349 -0.00005 -0.00448 -0.00615 -0.01063 -2.06411 D16 -1.07236 0.00002 0.00406 0.00461 0.00867 -1.06368 D17 2.05349 0.00005 0.00448 0.00615 0.01063 2.06411 D18 1.03323 0.00002 0.00458 0.00438 0.00896 1.04220 D19 -2.12411 0.00004 0.00501 0.00591 0.01092 -2.11319 D20 3.07411 0.00003 0.00346 0.00486 0.00832 3.08242 D21 -0.08324 0.00005 0.00388 0.00639 0.01027 -0.07296 D22 0.01511 -0.00003 -0.00083 -0.00112 -0.00196 0.01315 D23 -3.13184 -0.00003 -0.00063 -0.00171 -0.00234 -3.13418 D24 3.14049 0.00000 -0.00039 0.00044 0.00005 3.14055 D25 -0.00646 -0.00001 -0.00019 -0.00014 -0.00033 -0.00679 D26 -0.01511 0.00003 0.00083 0.00112 0.00196 -0.01315 D27 3.13184 0.00003 0.00063 0.00171 0.00234 3.13418 D28 -3.14049 0.00000 0.00039 -0.00044 -0.00005 -3.14055 D29 0.00646 0.00001 0.00019 0.00014 0.00033 0.00679 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013121 0.001800 NO RMS Displacement 0.005411 0.001200 NO Predicted change in Energy=-2.373311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025775 -0.007085 0.007572 2 1 0 -0.040600 -0.004280 1.105540 3 1 0 1.032051 -0.028543 -0.292623 4 6 0 -0.652103 1.305212 -0.523603 5 1 0 -1.709929 1.326669 -0.223408 6 1 0 -0.637278 1.302406 -1.621571 7 6 0 0.048637 2.532068 -0.008668 8 1 0 0.040933 2.663144 1.075315 9 6 0 -0.726515 -1.233942 -0.507363 10 1 0 -0.718811 -1.365018 -1.591346 11 6 0 0.673690 3.436234 -0.763604 12 1 0 0.709366 3.348203 -1.847953 13 1 0 1.169154 4.301291 -0.330830 14 6 0 -1.351567 -2.138108 0.247573 15 1 0 -1.387244 -2.050077 1.331922 16 1 0 -1.847032 -3.003165 -0.185201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098072 0.000000 3 H 1.099806 1.762393 0.000000 4 C 1.548082 2.177799 2.160701 0.000000 5 H 2.160701 2.514793 3.059386 1.099806 0.000000 6 H 2.177799 3.082302 2.514793 1.098072 1.762393 7 C 2.540296 2.771729 2.757619 1.503786 2.142815 8 H 2.876569 2.668840 3.177853 2.209257 2.557022 9 C 1.503786 2.141029 2.142815 2.540296 2.757619 10 H 2.209257 3.095928 2.557022 2.876569 3.177853 11 C 3.597279 3.980081 3.514958 2.521227 3.228578 12 H 3.904019 4.530421 3.731701 2.789501 3.546651 13 H 4.483802 4.697298 4.332173 3.511500 4.141139 14 C 2.521227 2.647256 3.228578 3.597279 3.514958 15 H 2.789501 2.459672 3.546651 3.904019 3.731701 16 H 3.511500 3.731289 4.141139 4.483802 4.332173 6 7 8 9 10 6 H 0.000000 7 C 2.141029 0.000000 8 H 3.095928 1.091906 0.000000 9 C 2.771729 3.877163 4.275643 0.000000 10 H 2.668840 4.275643 4.890233 1.091906 0.000000 11 C 2.647256 1.333468 2.092767 4.882293 5.067172 12 H 2.459672 2.117926 3.075972 4.985478 4.931530 13 H 3.731289 2.118843 2.435909 5.853506 6.104127 14 C 3.980081 4.882293 5.067172 1.333468 2.092767 15 H 4.530421 4.985478 4.931530 2.117926 3.075972 16 H 4.697298 5.853506 6.104127 2.118843 2.435909 11 12 13 14 15 11 C 0.000000 12 H 1.088501 0.000000 13 H 1.086785 1.849714 0.000000 14 C 6.016431 6.224009 6.939341 0.000000 15 H 6.224009 6.606725 7.045552 1.088501 0.000000 16 H 6.939341 7.045552 7.904029 1.086785 1.849714 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 0.313164 -0.656149 0.265587 2 1 0 0.298339 -0.653343 1.363555 3 1 0 1.370990 -0.677606 -0.034608 4 6 0 -0.313164 0.656149 -0.265587 5 1 0 -1.370990 0.677606 0.034608 6 1 0 -0.298339 0.653343 -1.363555 7 6 0 0.387576 1.883005 0.249348 8 1 0 0.379872 2.014081 1.333330 9 6 0 -0.387576 -1.883005 -0.249348 10 1 0 -0.379872 -2.014081 -1.333330 11 6 0 1.012628 2.787171 -0.505589 12 1 0 1.048305 2.699140 -1.589937 13 1 0 1.508093 3.652228 -0.072814 14 6 0 -1.012628 -2.787171 0.505589 15 1 0 -1.048305 -2.699140 1.589937 16 1 0 -1.508093 -3.652228 0.072814 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2461633 1.3358051 1.3156162 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 211.5174943808 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. SCF Done: E(RB+HF-LYP) = -234.611717192 A.U. after 8 cycles Convg = 0.4684D-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 0.000289443 0.000157307 0.000199675 2 1 -0.000062848 -0.000005255 -0.000057422 3 1 -0.000066165 -0.000019640 -0.000017240 4 6 -0.000289443 -0.000157307 -0.000199675 5 1 0.000066165 0.000019640 0.000017240 6 1 0.000062848 0.000005255 0.000057422 7 6 0.000124089 0.000218354 0.000138705 8 1 -0.000021898 -0.000084313 -0.000011728 9 6 -0.000124089 -0.000218354 -0.000138705 10 1 0.000021898 0.000084313 0.000011728 11 6 -0.000063822 -0.000013318 -0.000071562 12 1 0.000028262 0.000020184 -0.000009978 13 1 0.000030355 0.000037019 -0.000012178 14 6 0.000063822 0.000013318 0.000071562 15 1 -0.000028262 -0.000020184 0.000009978 16 1 -0.000030355 -0.000037019 0.000012178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289443 RMS 0.000104859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211430 RMS 0.000050332 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= 1.35D+00 RLast= 3.39D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00238 0.00646 0.01702 0.01739 Eigenvalues --- 0.03138 0.03196 0.03196 0.03282 0.04025 Eigenvalues --- 0.04028 0.05347 0.05392 0.09184 0.09336 Eigenvalues --- 0.12843 0.12908 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16221 0.21743 0.21943 Eigenvalues --- 0.22000 0.22071 0.27480 0.31443 0.32553 Eigenvalues --- 0.35112 0.35331 0.35423 0.35455 0.36367 Eigenvalues --- 0.36416 0.36647 0.36706 0.36808 0.37814 Eigenvalues --- 0.62871 0.686461000.000001000.000001000.00000 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=-7.88699991D-07. Quartic linear search produced a step of 0.53085. Iteration 1 RMS(Cart)= 0.00310417 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07506 -0.00006 -0.00001 -0.00015 -0.00016 2.07489 R2 2.07833 -0.00006 0.00005 -0.00017 -0.00012 2.07821 R3 2.92545 0.00008 -0.00040 0.00040 0.00001 2.92546 R4 2.84174 0.00021 0.00007 0.00058 0.00066 2.84240 R5 2.07833 -0.00006 0.00005 -0.00017 -0.00012 2.07821 R6 2.07506 -0.00006 -0.00001 -0.00015 -0.00016 2.07489 R7 2.84174 0.00021 0.00007 0.00058 0.00066 2.84240 R8 2.06340 -0.00002 -0.00002 -0.00005 -0.00007 2.06333 R9 2.51989 0.00008 0.00005 -0.00002 0.00004 2.51993 R10 2.06340 -0.00002 -0.00002 -0.00005 -0.00007 2.06333 R11 2.51989 0.00008 0.00005 -0.00002 0.00004 2.51993 R12 2.05697 0.00001 -0.00002 0.00000 -0.00002 2.05694 R13 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 R14 2.05697 0.00001 -0.00002 0.00000 -0.00002 2.05694 R15 2.05373 0.00004 -0.00001 0.00010 0.00008 2.05381 A1 1.86081 0.00003 -0.00009 0.00053 0.00044 1.86125 A2 1.91289 0.00001 0.00014 -0.00001 0.00013 1.91301 A3 1.91579 -0.00001 -0.00011 -0.00012 -0.00024 1.91555 A4 1.88812 0.00001 0.00020 -0.00001 0.00019 1.88831 A5 1.91645 -0.00001 -0.00028 -0.00014 -0.00042 1.91604 A6 1.96662 -0.00002 0.00014 -0.00021 -0.00007 1.96654 A7 1.88812 0.00001 0.00020 -0.00001 0.00019 1.88831 A8 1.91289 0.00001 0.00014 -0.00001 0.00013 1.91301 A9 1.96662 -0.00002 0.00014 -0.00021 -0.00007 1.96654 A10 1.86081 0.00003 -0.00009 0.00053 0.00044 1.86125 A11 1.91645 -0.00001 -0.00028 -0.00014 -0.00042 1.91604 A12 1.91579 -0.00001 -0.00011 -0.00012 -0.00024 1.91555 A13 2.02038 -0.00008 -0.00010 -0.00041 -0.00051 2.01987 A14 2.18677 -0.00001 0.00006 -0.00005 0.00000 2.18677 A15 2.07596 0.00009 0.00006 0.00045 0.00051 2.07647 A16 2.02038 -0.00008 -0.00010 -0.00041 -0.00051 2.01987 A17 2.18677 -0.00001 0.00006 -0.00005 0.00000 2.18677 A18 2.07596 0.00009 0.00006 0.00045 0.00051 2.07647 A19 2.12294 0.00003 0.00016 0.00006 0.00022 2.12316 A20 2.12700 0.00001 -0.00016 0.00016 0.00001 2.12701 A21 2.03323 -0.00004 0.00000 -0.00022 -0.00022 2.03301 A22 2.12294 0.00003 0.00016 0.00006 0.00022 2.12316 A23 2.12700 0.00001 -0.00016 0.00016 0.00001 2.12701 A24 2.03323 -0.00004 0.00000 -0.00022 -0.00022 2.03301 D1 -1.11915 0.00004 0.00008 0.00062 0.00070 -1.11845 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00289 0.00002 -0.00005 0.00031 0.00026 1.00315 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11915 -0.00004 -0.00008 -0.00062 -0.00070 1.11845 D6 -1.01956 -0.00002 -0.00012 -0.00032 -0.00044 -1.02000 D7 1.01956 0.00002 0.00012 0.00032 0.00044 1.02000 D8 -1.00289 -0.00002 0.00005 -0.00031 -0.00026 -1.00315 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08242 -0.00003 -0.00442 -0.00126 -0.00568 -3.08810 D11 0.07296 -0.00002 -0.00545 -0.00043 -0.00589 0.06708 D12 -1.04220 0.00000 -0.00476 -0.00077 -0.00553 -1.04772 D13 2.11319 0.00000 -0.00580 0.00006 -0.00573 2.10746 D14 1.06368 -0.00002 -0.00460 -0.00102 -0.00562 1.05806 D15 -2.06411 -0.00001 -0.00564 -0.00019 -0.00583 -2.06994 D16 -1.06368 0.00002 0.00460 0.00102 0.00562 -1.05806 D17 2.06411 0.00001 0.00564 0.00019 0.00583 2.06994 D18 1.04220 0.00000 0.00476 0.00077 0.00553 1.04772 D19 -2.11319 0.00000 0.00580 -0.00006 0.00573 -2.10746 D20 3.08242 0.00003 0.00442 0.00126 0.00568 3.08810 D21 -0.07296 0.00002 0.00545 0.00043 0.00589 -0.06708 D22 0.01315 -0.00001 -0.00104 0.00016 -0.00088 0.01227 D23 -3.13418 0.00001 -0.00124 0.00109 -0.00015 -3.13433 D24 3.14055 -0.00001 0.00003 -0.00070 -0.00067 3.13987 D25 -0.00679 0.00001 -0.00018 0.00023 0.00005 -0.00673 D26 -0.01315 0.00001 0.00104 -0.00016 0.00088 -0.01227 D27 3.13418 -0.00001 0.00124 -0.00109 0.00015 3.13433 D28 -3.14055 0.00001 -0.00003 0.00070 0.00067 -3.13987 D29 0.00679 -0.00001 0.00018 -0.00023 -0.00005 0.00673 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007770 0.001800 NO RMS Displacement 0.003104 0.001200 NO Predicted change in Energy=-8.414337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027146 -0.007202 0.008898 2 1 0 -0.044712 -0.003626 1.106738 3 1 0 1.031201 -0.030537 -0.289083 4 6 0 -0.650732 1.305328 -0.524928 5 1 0 -1.709078 1.328663 -0.226948 6 1 0 -0.633166 1.301752 -1.622769 7 6 0 0.050437 2.532072 -0.009295 8 1 0 0.044786 2.660757 1.074949 9 6 0 -0.728315 -1.233946 -0.506736 10 1 0 -0.722664 -1.362631 -1.590980 11 6 0 0.672950 3.438150 -0.764072 12 1 0 0.706890 3.351933 -1.848609 13 1 0 1.168674 4.302910 -0.330891 14 6 0 -1.350827 -2.140024 0.248041 15 1 0 -1.384767 -2.053807 1.332578 16 1 0 -1.846551 -3.004784 -0.185140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097987 0.000000 3 H 1.099743 1.762563 0.000000 4 C 1.548085 2.177833 2.160800 0.000000 5 H 2.160800 2.514722 3.059479 1.099743 0.000000 6 H 2.177833 3.082288 2.514722 1.097987 1.762563 7 C 2.540525 2.772066 2.758105 1.504133 2.142769 8 H 2.873960 2.666075 3.174376 2.209195 2.558408 9 C 1.504133 2.141098 2.142769 2.540525 2.758105 10 H 2.209195 3.095836 2.558408 2.873960 3.174376 11 C 3.599732 3.982561 3.519339 2.521557 3.226840 12 H 3.908059 4.534177 3.738770 2.789956 3.544052 13 H 4.485812 4.699504 4.335829 3.511892 4.139855 14 C 2.521557 2.647167 3.226840 3.599732 3.519339 15 H 2.789956 2.459673 3.544052 3.908059 3.738770 16 H 3.511892 3.731290 4.139855 4.485812 4.335829 6 7 8 9 10 6 H 0.000000 7 C 2.141098 0.000000 8 H 3.095836 1.091869 0.000000 9 C 2.772066 3.877731 4.274123 0.000000 10 H 2.666075 4.274123 4.887107 1.091869 0.000000 11 C 2.647167 1.333487 2.093067 4.884490 5.067446 12 H 2.459673 2.118060 3.076248 4.989060 4.933265 13 H 3.731290 2.118902 2.436427 5.855447 6.104370 14 C 3.982561 4.884490 5.067446 1.333487 2.093067 15 H 4.534177 4.989060 4.933265 2.118060 3.076248 16 H 4.699504 5.855447 6.104370 2.118902 2.436427 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849614 0.000000 14 C 6.019641 6.228301 6.942222 0.000000 15 H 6.228301 6.611883 7.049471 1.088488 0.000000 16 H 6.942222 7.049471 7.906657 1.086829 1.849614 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 0.311793 -0.656265 0.266913 2 1 0 0.294227 -0.652689 1.364754 3 1 0 1.370139 -0.679600 -0.031068 4 6 0 -0.311793 0.656265 -0.266913 5 1 0 -1.370139 0.679600 0.031068 6 1 0 -0.294227 0.652689 -1.364754 7 6 0 0.389376 1.883009 0.248720 8 1 0 0.383725 2.011694 1.332965 9 6 0 -0.389376 -1.883009 -0.248720 10 1 0 -0.383725 -2.011694 -1.332965 11 6 0 1.011889 2.789087 -0.506057 12 1 0 1.045829 2.702870 -1.590594 13 1 0 1.507612 3.653847 -0.072875 14 6 0 -1.011889 -2.789087 0.506057 15 1 0 -1.045829 -2.702870 1.590594 16 1 0 -1.507612 -3.653847 0.072875 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2793065 1.3347767 1.3143548 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 211.4886357458 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. SCF Done: E(RB+HF-LYP) = -234.611718114 A.U. after 7 cycles Convg = 0.7029D-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 0.000099936 0.000030286 0.000060803 2 1 -0.000018364 0.000000281 -0.000012152 3 1 -0.000014606 0.000005589 -0.000006500 4 6 -0.000099936 -0.000030286 -0.000060803 5 1 0.000014606 -0.000005589 0.000006500 6 1 0.000018364 -0.000000281 0.000012152 7 6 0.000052732 0.000048501 0.000025689 8 1 -0.000021973 -0.000016145 0.000001525 9 6 -0.000052732 -0.000048501 -0.000025689 10 1 0.000021973 0.000016145 -0.000001525 11 6 -0.000007749 -0.000020590 -0.000004139 12 1 -0.000000143 0.000006903 -0.000014367 13 1 0.000004258 0.000020003 -0.000011116 14 6 0.000007749 0.000020590 0.000004139 15 1 0.000000143 -0.000006903 0.000014367 16 1 -0.000004258 -0.000020003 0.000011116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099936 RMS 0.000031097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052920 RMS 0.000014490 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= 1.10D+00 RLast= 2.00D-02 DXMaxT set to 3.37D-01 Eigenvalues --- 0.00230 0.00242 0.00646 0.01702 0.01742 Eigenvalues --- 0.03138 0.03196 0.03196 0.03300 0.04027 Eigenvalues --- 0.04029 0.04881 0.05391 0.09209 0.09336 Eigenvalues --- 0.12842 0.12928 0.14761 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16087 0.21611 0.21943 Eigenvalues --- 0.22000 0.22048 0.27215 0.29999 0.31443 Eigenvalues --- 0.35046 0.35331 0.35417 0.35423 0.36367 Eigenvalues --- 0.36419 0.36647 0.36705 0.36808 0.37906 Eigenvalues --- 0.62871 0.680701000.000001000.000001000.00000 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=-8.15773155D-08. Quartic linear search produced a step of 0.11751. Iteration 1 RMS(Cart)= 0.00011353 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R2 2.07821 -0.00001 -0.00001 -0.00005 -0.00006 2.07815 R3 2.92546 0.00002 0.00000 0.00011 0.00011 2.92557 R4 2.84240 0.00005 0.00008 0.00015 0.00023 2.84262 R5 2.07821 -0.00001 -0.00001 -0.00005 -0.00006 2.07815 R6 2.07489 -0.00001 -0.00002 -0.00004 -0.00006 2.07483 R7 2.84240 0.00005 0.00008 0.00015 0.00023 2.84262 R8 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R9 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R10 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R11 2.51993 0.00002 0.00000 0.00001 0.00001 2.51994 R12 2.05694 0.00001 0.00000 0.00002 0.00002 2.05697 R13 2.05381 0.00002 0.00001 0.00004 0.00004 2.05385 R14 2.05694 0.00001 0.00000 0.00002 0.00002 2.05697 R15 2.05381 0.00002 0.00001 0.00004 0.00004 2.05385 A1 1.86125 0.00001 0.00005 0.00020 0.00025 1.86150 A2 1.91301 0.00001 0.00002 -0.00002 -0.00001 1.91301 A3 1.91555 0.00000 -0.00003 -0.00003 -0.00006 1.91549 A4 1.88831 0.00000 0.00002 -0.00002 0.00000 1.88831 A5 1.91604 0.00001 -0.00005 0.00009 0.00004 1.91608 A6 1.96654 -0.00002 -0.00001 -0.00020 -0.00021 1.96634 A7 1.88831 0.00000 0.00002 -0.00002 0.00000 1.88831 A8 1.91301 0.00001 0.00002 -0.00002 -0.00001 1.91301 A9 1.96654 -0.00002 -0.00001 -0.00020 -0.00021 1.96634 A10 1.86125 0.00001 0.00005 0.00020 0.00025 1.86150 A11 1.91604 0.00001 -0.00005 0.00009 0.00004 1.91608 A12 1.91555 0.00000 -0.00003 -0.00003 -0.00006 1.91549 A13 2.01987 -0.00002 -0.00006 -0.00013 -0.00019 2.01967 A14 2.18677 -0.00001 0.00000 -0.00005 -0.00005 2.18672 A15 2.07647 0.00003 0.00006 0.00018 0.00024 2.07672 A16 2.01987 -0.00002 -0.00006 -0.00013 -0.00019 2.01967 A17 2.18677 -0.00001 0.00000 -0.00005 -0.00005 2.18672 A18 2.07647 0.00003 0.00006 0.00018 0.00024 2.07672 A19 2.12316 0.00000 0.00003 0.00000 0.00002 2.12318 A20 2.12701 0.00001 0.00000 0.00009 0.00009 2.12710 A21 2.03301 -0.00002 -0.00003 -0.00009 -0.00012 2.03289 A22 2.12316 0.00000 0.00003 0.00000 0.00002 2.12318 A23 2.12701 0.00001 0.00000 0.00009 0.00009 2.12710 A24 2.03301 -0.00002 -0.00003 -0.00009 -0.00012 2.03289 D1 -1.11845 0.00001 0.00008 0.00022 0.00030 -1.11815 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.00315 0.00001 0.00003 0.00019 0.00022 1.00337 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.11845 -0.00001 -0.00008 -0.00022 -0.00030 1.11815 D6 -1.02000 0.00000 -0.00005 -0.00003 -0.00008 -1.02008 D7 1.02000 0.00000 0.00005 0.00003 0.00008 1.02008 D8 -1.00315 -0.00001 -0.00003 -0.00019 -0.00022 -1.00337 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.08810 -0.00001 -0.00067 0.00057 -0.00010 -3.08820 D11 0.06708 -0.00001 -0.00069 0.00040 -0.00030 0.06678 D12 -1.04772 0.00001 -0.00065 0.00085 0.00020 -1.04752 D13 2.10746 0.00001 -0.00067 0.00068 0.00001 2.10746 D14 1.05806 0.00000 -0.00066 0.00075 0.00009 1.05815 D15 -2.06994 0.00000 -0.00069 0.00058 -0.00010 -2.07005 D16 -1.05806 0.00000 0.00066 -0.00075 -0.00009 -1.05815 D17 2.06994 0.00000 0.00069 -0.00058 0.00010 2.07005 D18 1.04772 -0.00001 0.00065 -0.00085 -0.00020 1.04752 D19 -2.10746 -0.00001 0.00067 -0.00068 -0.00001 -2.10746 D20 3.08810 0.00001 0.00067 -0.00057 0.00010 3.08820 D21 -0.06708 0.00001 0.00069 -0.00040 0.00030 -0.06678 D22 0.01227 0.00000 -0.00010 0.00013 0.00003 0.01230 D23 -3.13433 0.00000 -0.00002 -0.00015 -0.00016 -3.13450 D24 3.13987 0.00001 -0.00008 0.00031 0.00023 3.14010 D25 -0.00673 0.00000 0.00001 0.00003 0.00003 -0.00670 D26 -0.01227 0.00000 0.00010 -0.00013 -0.00003 -0.01230 D27 3.13433 0.00000 0.00002 0.00015 0.00016 3.13450 D28 -3.13987 -0.00001 0.00008 -0.00031 -0.00023 -3.14010 D29 0.00673 0.00000 -0.00001 -0.00003 -0.00003 0.00670 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.110288D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5041 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5041 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6416 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6077 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.7529 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1922 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.7808 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.6746 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1922 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6077 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6746 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6416 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7808 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7529 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7298 -DE/DX = 0.0 ! ! A14 A(4,7,11) 125.2927 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.9731 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.7298 -DE/DX = 0.0 ! ! A17 A(1,9,14) 125.2927 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9731 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.648 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8687 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4828 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.648 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8687 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4828 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0823 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.4761 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 64.0823 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.4416 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.4416 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -57.4761 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -176.9353 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 3.8433 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -60.0301 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 120.7485 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 60.6224 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -118.599 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -60.6224 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) 118.599 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 60.0301 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -120.7485 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 176.9353 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -3.8433 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.7031 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.584 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9014 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.3857 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) -0.7031 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) 179.584 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9014 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.3857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027146 -0.007202 0.008898 2 1 0 -0.044712 -0.003626 1.106738 3 1 0 1.031201 -0.030537 -0.289083 4 6 0 -0.650732 1.305328 -0.524928 5 1 0 -1.709078 1.328663 -0.226948 6 1 0 -0.633166 1.301752 -1.622769 7 6 0 0.050437 2.532072 -0.009295 8 1 0 0.044786 2.660757 1.074949 9 6 0 -0.728315 -1.233946 -0.506736 10 1 0 -0.722664 -1.362631 -1.590980 11 6 0 0.672950 3.438150 -0.764072 12 1 0 0.706890 3.351933 -1.848609 13 1 0 1.168674 4.302910 -0.330891 14 6 0 -1.350827 -2.140024 0.248041 15 1 0 -1.384767 -2.053807 1.332578 16 1 0 -1.846551 -3.004784 -0.185140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097987 0.000000 3 H 1.099743 1.762563 0.000000 4 C 1.548085 2.177833 2.160800 0.000000 5 H 2.160800 2.514722 3.059479 1.099743 0.000000 6 H 2.177833 3.082288 2.514722 1.097987 1.762563 7 C 2.540525 2.772066 2.758105 1.504133 2.142769 8 H 2.873960 2.666075 3.174376 2.209195 2.558408 9 C 1.504133 2.141098 2.142769 2.540525 2.758105 10 H 2.209195 3.095836 2.558408 2.873960 3.174376 11 C 3.599732 3.982561 3.519339 2.521557 3.226840 12 H 3.908059 4.534177 3.738770 2.789956 3.544052 13 H 4.485812 4.699504 4.335829 3.511892 4.139855 14 C 2.521557 2.647167 3.226840 3.599732 3.519339 15 H 2.789956 2.459673 3.544052 3.908059 3.738770 16 H 3.511892 3.731290 4.139855 4.485812 4.335829 6 7 8 9 10 6 H 0.000000 7 C 2.141098 0.000000 8 H 3.095836 1.091869 0.000000 9 C 2.772066 3.877731 4.274123 0.000000 10 H 2.666075 4.274123 4.887107 1.091869 0.000000 11 C 2.647167 1.333487 2.093067 4.884490 5.067446 12 H 2.459673 2.118060 3.076248 4.989060 4.933265 13 H 3.731290 2.118902 2.436427 5.855447 6.104370 14 C 3.982561 4.884490 5.067446 1.333487 2.093067 15 H 4.534177 4.989060 4.933265 2.118060 3.076248 16 H 4.699504 5.855447 6.104370 2.118902 2.436427 11 12 13 14 15 11 C 0.000000 12 H 1.088488 0.000000 13 H 1.086829 1.849614 0.000000 14 C 6.019641 6.228301 6.942222 0.000000 15 H 6.228301 6.611883 7.049471 1.088488 0.000000 16 H 6.942222 7.049471 7.906657 1.086829 1.849614 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 0.311793 -0.656265 0.266913 2 1 0 0.294227 -0.652689 1.364754 3 1 0 1.370139 -0.679600 -0.031068 4 6 0 -0.311793 0.656265 -0.266913 5 1 0 -1.370139 0.679600 0.031068 6 1 0 -0.294227 0.652689 -1.364754 7 6 0 0.389376 1.883009 0.248720 8 1 0 0.383725 2.011694 1.332965 9 6 0 -0.389376 -1.883009 -0.248720 10 1 0 -0.383725 -2.011694 -1.332965 11 6 0 1.011889 2.789087 -0.506057 12 1 0 1.045829 2.702870 -1.590594 13 1 0 1.507612 3.653847 -0.072875 14 6 0 -1.011889 -2.789087 0.506057 15 1 0 -1.045829 -2.702870 1.590594 16 1 0 -1.507612 -3.653847 0.072875 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2793065 1.3347767 1.3143548 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80864 -0.76795 -0.70914 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47484 -0.45812 -0.43917 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38020 -0.35062 -0.33826 Alpha occ. eigenvalues -- -0.32903 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01996 0.02740 0.10998 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19138 0.20592 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37520 0.37742 0.48793 0.51647 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60563 0.60758 Alpha virt. eigenvalues -- 0.65083 0.66976 0.67849 0.68784 0.70388 Alpha virt. eigenvalues -- 0.74653 0.76290 0.79366 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90040 0.90129 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99385 1.10448 Alpha virt. eigenvalues -- 1.17507 1.18916 1.30454 1.30967 1.33677 Alpha virt. eigenvalues -- 1.37830 1.47354 1.48768 1.60925 1.62171 Alpha virt. eigenvalues -- 1.67717 1.71122 1.75444 1.85549 1.90205 Alpha virt. eigenvalues -- 1.91168 1.94119 1.98931 1.99923 2.01707 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20155 2.23360 2.25387 Alpha virt. eigenvalues -- 2.34894 2.35734 2.41831 2.46362 2.51946 Alpha virt. eigenvalues -- 2.59880 2.61720 2.78469 2.78814 2.85132 Alpha virt. eigenvalues -- 2.93633 4.10565 4.12834 4.18610 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054557 0.367798 0.363112 0.351912 -0.044002 -0.038449 2 H 0.367798 0.597702 -0.035513 -0.038449 -0.004592 0.005351 3 H 0.363112 -0.035513 0.596287 -0.044002 0.006300 -0.004592 4 C 0.351912 -0.038449 -0.044002 5.054557 0.363112 0.367798 5 H -0.044002 -0.004592 0.006300 0.363112 0.596287 -0.035513 6 H -0.038449 0.005351 -0.004592 0.367798 -0.035513 0.597702 7 C -0.041033 -0.002064 0.000500 0.388368 -0.032396 -0.037922 8 H -0.002109 0.004043 -0.000168 -0.056894 -0.001954 0.005399 9 C 0.388368 -0.037922 -0.032396 -0.041033 0.000500 -0.002064 10 H -0.056894 0.005399 -0.001954 -0.002109 -0.000168 0.004043 11 C -0.001593 0.000083 0.001649 -0.032348 0.000815 -0.006771 12 H 0.000191 0.000020 0.000066 -0.012411 0.000154 0.007088 13 H -0.000103 0.000005 -0.000051 0.004904 -0.000207 0.000054 14 C -0.032348 -0.006771 0.000815 -0.001593 0.001649 0.000083 15 H -0.012411 0.007088 0.000154 0.000191 0.000066 0.000020 16 H 0.004904 0.000054 -0.000207 -0.000103 -0.000051 0.000005 7 8 9 10 11 12 1 C -0.041033 -0.002109 0.388368 -0.056894 -0.001593 0.000191 2 H -0.002064 0.004043 -0.037922 0.005399 0.000083 0.000020 3 H 0.000500 -0.000168 -0.032396 -0.001954 0.001649 0.000066 4 C 0.388368 -0.056894 -0.041033 -0.002109 -0.032348 -0.012411 5 H -0.032396 -0.001954 0.000500 -0.000168 0.000815 0.000154 6 H -0.037922 0.005399 -0.002064 0.004043 -0.006771 0.007088 7 C 4.770328 0.367108 0.003960 0.000030 0.685013 -0.035271 8 H 0.367108 0.610157 0.000030 0.000006 -0.047497 0.006122 9 C 0.003960 0.000030 4.770328 0.367108 -0.000045 -0.000008 10 H 0.000030 0.000006 0.367108 0.610157 0.000000 0.000000 11 C 0.685013 -0.047497 -0.000045 0.000000 5.007015 0.368719 12 H -0.035271 0.006122 -0.000008 0.000000 0.368719 0.574898 13 H -0.024698 -0.008205 0.000002 0.000000 0.365377 -0.043772 14 C -0.000045 0.000000 0.685013 -0.047497 -0.000001 0.000000 15 H -0.000008 0.000000 -0.035271 0.006122 0.000000 0.000000 16 H 0.000002 0.000000 -0.024698 -0.008205 0.000000 0.000000 13 14 15 16 1 C -0.000103 -0.032348 -0.012411 0.004904 2 H 0.000005 -0.006771 0.007088 0.000054 3 H -0.000051 0.000815 0.000154 -0.000207 4 C 0.004904 -0.001593 0.000191 -0.000103 5 H -0.000207 0.001649 0.000066 -0.000051 6 H 0.000054 0.000083 0.000020 0.000005 7 C -0.024698 -0.000045 -0.000008 0.000002 8 H -0.008205 0.000000 0.000000 0.000000 9 C 0.000002 0.685013 -0.035271 -0.024698 10 H 0.000000 -0.047497 0.006122 -0.008205 11 C 0.365377 -0.000001 0.000000 0.000000 12 H -0.043772 0.000000 0.000000 0.000000 13 H 0.568438 0.000000 0.000000 0.000000 14 C 0.000000 5.007015 0.368719 0.365377 15 H 0.000000 0.368719 0.574898 -0.043772 16 H 0.000000 0.365377 -0.043772 0.568438 Mulliken atomic charges: 1 1 C -0.301901 2 H 0.137767 3 H 0.150000 4 C -0.301901 5 H 0.150000 6 H 0.137767 7 C -0.041872 8 H 0.123963 9 C -0.041872 10 H 0.123963 11 C -0.340416 12 H 0.134203 13 H 0.138256 14 C -0.340416 15 H 0.134203 16 H 0.138256 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014134 2 H 0.000000 3 H 0.000000 4 C -0.014134 5 H 0.000000 6 H 0.000000 7 C 0.082091 8 H 0.000000 9 C 0.082091 10 H 0.000000 11 C -0.067957 12 H 0.000000 13 H 0.000000 14 C -0.067957 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.2639 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= -39.7334 YY= -39.1258 ZZ= -35.8582 XY= 1.5247 XZ= -0.3979 YZ= 0.5537 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4943 YY= -0.8867 ZZ= 2.3810 XY= 1.5247 XZ= -0.3979 YZ= 0.5537 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= -176.2488 YYYY= -985.7378 ZZZZ= -109.4507 XXXY= -146.3778 XXXZ= 14.7899 YYYX= -95.6388 YYYZ= 55.6447 ZZZX= 12.2957 ZZZY= 43.8784 XXYY= -187.6167 XXZZ= -48.1558 YYZZ= -176.2789 XXYZ= 16.5099 YYXZ= 3.4623 ZZXY= -42.5823 N-N= 2.114886357458D+02 E-N=-9.649440905686D+02 KE= 2.322234432035D+02 Symmetry AG KE= 1.176808786459D+02 Symmetry AU KE= 1.145425645576D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|23-Feb-2009|0||# opt rb 3lyp/6-31g(d) geom=connectivity||1,5-HD DFT Anti2||0,1|C,-0.0271456767 ,-0.007202362,0.008897503|H,-0.0447120443,-0.0036259034,1.1067382536|H ,1.0312005106,-0.0305372569,-0.28908305|C,-0.6507320076,1.3053284915,- 0.5249284442|H,-1.7090781949,1.3286633864,-0.2269478911|H,-0.63316564, 1.3017520328,-1.6227691947|C,0.0504369732,2.5320722133,-0.0092949791|H ,0.0447858441,2.6607571119,1.0749494567|C,-0.7283146575,-1.2339460838, -0.5067359621|H,-0.7226635284,-1.3626309824,-1.5909803978|C,0.67294980 45,3.4381500683,-0.7640720181|H,0.7068896663,3.3519326824,-1.848609249 8|H,1.1686735882,4.3029101229,-0.3308907086|C,-1.3508274888,-2.1400239 388,0.248041077|H,-1.3847673506,-2.0538065529,1.3325783086|H,-1.846551 2725,-3.0047839934,-0.1851402326||Version=IA32W-G03RevE.01|State=1-AG| HF=-234.6117181|RMSD=7.029e-009|RMSF=3.110e-005|Thermal=0.|Dipole=0.,0 .,0.|PG=CI [X(C6H10)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 6 minutes 50.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 23 16:37:58 2009.