Entering Link 1 = C:\G03W\l1.exe PID= 2300. 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 18-Mar-2011 ****************************************** %chk=C:\g03w\Scratch\anti2_opt_6_31G.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # opt rb3lyp/6-31g 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=6,11=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=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54393 0.16988 0.52727 C -0.54393 -0.16988 -0.52727 H 0.64951 1.2469 0.60218 H 0.21027 -0.19697 1.49295 H -0.21027 0.19697 -1.49295 H -0.64951 -1.2469 -0.60218 C 1.87046 -0.45421 0.1693 H 1.89061 -1.53096 0.16573 C 2.95654 0.21897 -0.14666 H 3.87309 -0.27463 -0.4082 H 2.97526 1.29345 -0.15348 C -1.87046 0.45421 -0.1693 H -1.89061 1.53096 -0.16573 C -2.95654 -0.21897 0.14666 H -2.97526 -1.29345 0.15348 H -3.87309 0.27463 0.4082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5527 estimate D2E/DX2 ! ! R2 R(1,3) 1.0848 estimate D2E/DX2 ! ! R3 R(1,4) 1.0856 estimate D2E/DX2 ! ! R4 R(1,7) 1.5091 estimate D2E/DX2 ! ! R5 R(2,5) 1.0856 estimate D2E/DX2 ! ! R6 R(2,6) 1.0848 estimate D2E/DX2 ! ! R7 R(2,12) 1.5091 estimate D2E/DX2 ! ! R8 R(7,8) 1.0769 estimate D2E/DX2 ! ! R9 R(7,9) 1.3163 estimate D2E/DX2 ! ! R10 R(9,10) 1.0734 estimate D2E/DX2 ! ! R11 R(9,11) 1.0747 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4109 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3532 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.3624 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.699 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9634 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9646 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3532 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4109 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.3624 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.699 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9646 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.9634 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5127 estimate D2E/DX2 ! ! A14 A(1,7,9) 124.8019 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.677 estimate D2E/DX2 ! ! A16 A(7,9,10) 121.8619 estimate D2E/DX2 ! ! A17 A(7,9,11) 121.8191 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.3187 estimate D2E/DX2 ! ! A19 A(2,12,13) 115.5127 estimate D2E/DX2 ! ! A20 A(2,12,14) 124.8019 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.677 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8191 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8619 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3187 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.8378 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -58.229 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -62.8378 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 58.9332 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.9332 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.229 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -64.2751 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 114.6601 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 174.275 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -6.7897 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 55.8447 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -125.2201 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 64.2751 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -114.6601 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -55.8447 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 125.2201 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -174.275 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 6.7897 estimate D2E/DX2 ! ! D22 D(1,7,9,10) -179.0672 estimate D2E/DX2 ! ! D23 D(1,7,9,11) 1.158 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -0.1732 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -179.948 estimate D2E/DX2 ! ! D26 D(2,12,14,15) -1.158 estimate D2E/DX2 ! ! D27 D(2,12,14,16) 179.0672 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.948 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543927 0.169879 0.527275 2 6 0 -0.543927 -0.169879 -0.527275 3 1 0 0.649513 1.246905 0.602178 4 1 0 0.210269 -0.196974 1.492952 5 1 0 -0.210269 0.196974 -1.492952 6 1 0 -0.649513 -1.246905 -0.602178 7 6 0 1.870465 -0.454210 0.169303 8 1 0 1.890611 -1.530957 0.165734 9 6 0 2.956538 0.218972 -0.146658 10 1 0 3.873089 -0.274626 -0.408198 11 1 0 2.975255 1.293448 -0.153477 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530957 -0.165734 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -2.975255 -1.293448 0.153477 16 1 0 -3.873089 0.274626 0.408198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552720 0.000000 3 H 1.084778 2.169617 0.000000 4 H 1.085560 2.156585 1.752483 0.000000 5 H 2.156585 1.085560 2.496227 3.040997 0.000000 6 H 2.169617 1.084778 3.058926 2.496227 1.752483 7 C 1.509084 2.528904 2.138200 2.138801 2.741639 8 H 2.199343 2.873982 3.073650 2.522809 3.186013 9 C 2.505451 3.542503 2.634344 3.225418 3.441170 10 H 3.486548 4.419863 3.705045 4.127548 4.251225 11 H 2.763546 3.829582 2.445866 3.546440 3.625467 12 C 2.528904 1.509084 2.752060 2.741639 2.138801 13 H 2.873982 2.199343 2.668821 3.186013 2.522809 14 C 3.542503 2.505451 3.919170 3.441170 3.225418 15 H 3.829582 2.763546 4.449008 3.625467 3.546440 16 H 4.419863 3.486548 4.629998 4.251225 4.127548 6 7 8 9 10 6 H 0.000000 7 C 2.752060 0.000000 8 H 2.668821 1.076940 0.000000 9 C 3.919170 1.316267 2.072689 0.000000 10 H 4.629998 2.091952 2.416192 1.073363 0.000000 11 H 4.449008 2.092620 3.042303 1.074661 1.824786 12 C 2.138200 3.864510 4.266009 4.832784 5.794540 13 H 3.073650 4.266009 4.876764 5.021605 6.044763 14 C 2.634344 4.832784 5.021605 5.936522 6.852355 15 H 2.445866 4.917883 4.871675 6.128920 6.946460 16 H 3.705045 5.794540 6.044763 6.852355 7.808423 11 12 13 14 15 11 H 0.000000 12 C 4.917883 0.000000 13 H 4.871675 1.076940 0.000000 14 C 6.128920 1.316267 2.072689 0.000000 15 H 6.495755 2.092620 3.042303 1.074661 0.000000 16 H 6.946460 2.091952 2.416192 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 0.543927 0.169879 0.527275 2 6 0 -0.543927 -0.169879 -0.527275 3 1 0 0.649513 1.246905 0.602178 4 1 0 0.210269 -0.196974 1.492952 5 1 0 -0.210269 0.196974 -1.492952 6 1 0 -0.649513 -1.246905 -0.602178 7 6 0 1.870465 -0.454210 0.169303 8 1 0 1.890611 -1.530957 0.165734 9 6 0 2.956538 0.218972 -0.146658 10 1 0 3.873089 -0.274626 -0.408198 11 1 0 2.975255 1.293448 -0.153477 12 6 0 -1.870465 0.454210 -0.169303 13 1 0 -1.890611 1.530957 -0.165734 14 6 0 -2.956538 -0.218972 0.146658 15 1 0 -2.975255 -1.293448 0.153477 16 1 0 -3.873089 0.274626 0.408198 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037679 1.3636356 1.3463992 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0814042042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709126. 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) = -234.557122850 A.U. after 13 cycles Convg = 0.2427D-08 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17995 -10.17993 -10.17861 -10.17850 -10.16623 Alpha occ. eigenvalues -- -10.16623 -0.81457 -0.77657 -0.71654 -0.63459 Alpha occ. eigenvalues -- -0.56063 -0.55134 -0.48194 -0.46364 -0.44483 Alpha occ. eigenvalues -- -0.40527 -0.40444 -0.38295 -0.35187 -0.34127 Alpha occ. eigenvalues -- -0.32686 -0.26398 -0.24942 Alpha virt. eigenvalues -- 0.02315 0.03303 0.11042 0.11726 0.13203 Alpha virt. eigenvalues -- 0.15037 0.15611 0.16250 0.19146 0.19224 Alpha virt. eigenvalues -- 0.19728 0.20874 0.24123 0.29805 0.31760 Alpha virt. eigenvalues -- 0.37873 0.38369 0.50823 0.52699 0.54484 Alpha virt. eigenvalues -- 0.55119 0.57348 0.59560 0.62659 0.62790 Alpha virt. eigenvalues -- 0.66326 0.67506 0.70959 0.71510 0.73272 Alpha virt. eigenvalues -- 0.77161 0.80022 0.82139 0.86083 0.88068 Alpha virt. eigenvalues -- 0.91133 0.91507 0.95372 0.96585 0.97873 Alpha virt. eigenvalues -- 0.98279 1.00360 1.01663 1.03981 1.15599 Alpha virt. eigenvalues -- 1.23483 1.24692 1.37350 1.39235 1.43245 Alpha virt. eigenvalues -- 1.62226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130908 0.309701 0.376166 0.367655 -0.046198 -0.042012 2 C 0.309701 5.130908 -0.042012 -0.046198 0.367655 0.376166 3 H 0.376166 -0.042012 0.608209 -0.037055 -0.005065 0.005580 4 H 0.367655 -0.046198 -0.037055 0.605538 0.006435 -0.005065 5 H -0.046198 0.367655 -0.005065 0.006435 0.605538 -0.037055 6 H -0.042012 0.376166 0.005580 -0.005065 -0.037055 0.608209 7 C 0.350113 -0.046880 -0.044619 -0.035324 0.000396 -0.001759 8 H -0.054038 -0.001978 0.005198 -0.002624 -0.000253 0.003854 9 C -0.039153 -0.002060 -0.005621 0.001566 0.002111 0.000081 10 H 0.005275 -0.000118 0.000117 -0.000234 -0.000073 0.000010 11 H -0.012795 0.000236 0.006370 0.000213 0.000114 0.000021 12 C -0.046880 0.350113 -0.001759 0.000396 -0.035324 -0.044619 13 H -0.001978 -0.054038 0.003854 -0.000253 -0.002624 0.005198 14 C -0.002060 -0.039153 0.000081 0.002111 0.001566 -0.005621 15 H 0.000236 -0.012795 0.000021 0.000114 0.000213 0.006370 16 H -0.000118 0.005275 0.000010 -0.000073 -0.000234 0.000117 7 8 9 10 11 12 1 C 0.350113 -0.054038 -0.039153 0.005275 -0.012795 -0.046880 2 C -0.046880 -0.001978 -0.002060 -0.000118 0.000236 0.350113 3 H -0.044619 0.005198 -0.005621 0.000117 0.006370 -0.001759 4 H -0.035324 -0.002624 0.001566 -0.000234 0.000213 0.000396 5 H 0.000396 -0.000253 0.002111 -0.000073 0.000114 -0.035324 6 H -0.001759 0.003854 0.000081 0.000010 0.000021 -0.044619 7 C 4.844091 0.372549 0.659945 -0.026533 -0.040941 0.005385 8 H 0.372549 0.610756 -0.047346 -0.008330 0.006134 0.000041 9 C 0.659945 -0.047346 4.985742 0.367125 0.377148 -0.000057 10 H -0.026533 -0.008330 0.367125 0.584139 -0.042998 0.000003 11 H -0.040941 0.006134 0.377148 -0.042998 0.586780 -0.000009 12 C 0.005385 0.000041 -0.000057 0.000003 -0.000009 4.844091 13 H 0.000041 0.000004 0.000002 0.000000 -0.000001 0.372549 14 C -0.000057 0.000002 -0.000001 0.000000 0.000000 0.659945 15 H -0.000009 -0.000001 0.000000 0.000000 0.000000 -0.040941 16 H 0.000003 0.000000 0.000000 0.000000 0.000000 -0.026533 13 14 15 16 1 C -0.001978 -0.002060 0.000236 -0.000118 2 C -0.054038 -0.039153 -0.012795 0.005275 3 H 0.003854 0.000081 0.000021 0.000010 4 H -0.000253 0.002111 0.000114 -0.000073 5 H -0.002624 0.001566 0.000213 -0.000234 6 H 0.005198 -0.005621 0.006370 0.000117 7 C 0.000041 -0.000057 -0.000009 0.000003 8 H 0.000004 0.000002 -0.000001 0.000000 9 C 0.000002 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.372549 0.659945 -0.040941 -0.026533 13 H 0.610756 -0.047346 0.006134 -0.008330 14 C -0.047346 4.985742 0.377148 0.367125 15 H 0.006134 0.377148 0.586780 -0.042998 16 H -0.008330 0.367125 -0.042998 0.584139 Mulliken atomic charges: 1 1 C -0.294820 2 C -0.294820 3 H 0.130526 4 H 0.142798 5 H 0.142798 6 H 0.130526 7 C -0.036401 8 H 0.116034 9 C -0.299481 10 H 0.121618 11 H 0.119727 12 C -0.036401 13 H 0.116034 14 C -0.299481 15 H 0.119727 16 H 0.121618 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021496 2 C -0.021496 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.079633 8 H 0.000000 9 C -0.058136 10 H 0.000000 11 H 0.000000 12 C 0.079633 13 H 0.000000 14 C -0.058136 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.7822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6548 YY= -35.8314 ZZ= -40.5267 XY= -0.1822 XZ= -1.1939 YZ= -0.2245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3172 YY= 2.5063 ZZ= -2.1890 XY= -0.1822 XZ= -1.1939 YZ= -0.2245 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= -1020.6648 YYYY= -99.1490 ZZZZ= -86.6880 XXXY= -6.2222 XXXZ= -27.9105 YYYX= 0.8867 YYYZ= -0.2672 ZZZX= 0.0798 ZZZY= -1.0305 XXYY= -183.2773 XXZZ= -210.5865 YYZZ= -33.2364 XXYZ= 1.0886 YYXZ= -0.3187 ZZXY= -0.1065 N-N= 2.130814042042D+02 E-N=-9.691706249728D+02 KE= 2.334748110535D+02 Symmetry AG KE= 1.183172677502D+02 Symmetry AU KE= 1.151575433032D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004814387 -0.007998078 -0.010190198 2 6 -0.004814387 0.007998078 0.010190198 3 1 0.000858372 0.008520129 0.001315768 4 1 -0.003155501 -0.002168343 0.008084839 5 1 0.003155501 0.002168343 -0.008084839 6 1 -0.000858372 -0.008520129 -0.001315768 7 6 -0.021703963 -0.002348618 0.007891832 8 1 -0.000167878 -0.010175466 -0.000108734 9 6 0.015454733 0.007860212 -0.004318277 10 1 0.008329008 -0.003600668 -0.002437923 11 1 0.000579289 0.009441873 -0.000138664 12 6 0.021703963 0.002348618 -0.007891832 13 1 0.000167878 0.010175466 0.000108734 14 6 -0.015454733 -0.007860212 0.004318277 15 1 -0.000579289 -0.009441873 0.000138664 16 1 -0.008329008 0.003600668 0.002437923 ------------------------------------------------------------------- Cartesian Forces: Max 0.021703963 RMS 0.007867588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028766216 RMS 0.006168755 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=-5.33031173D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02985555 RMS(Int)= 0.00009725 Iteration 2 RMS(Cart)= 0.00009494 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93421 0.00346 0.00000 0.01238 0.01238 2.94659 R2 2.04993 0.00863 0.00000 0.02401 0.02401 2.07394 R3 2.05141 0.00889 0.00000 0.02480 0.02480 2.07621 R4 2.85175 0.00150 0.00000 0.00468 0.00468 2.85644 R5 2.05141 0.00889 0.00000 0.02480 0.02480 2.07621 R6 2.04993 0.00863 0.00000 0.02401 0.02401 2.07394 R7 2.85175 0.00150 0.00000 0.00468 0.00468 2.85644 R8 2.03512 0.01017 0.00000 0.02757 0.02757 2.06269 R9 2.48739 0.02877 0.00000 0.04537 0.04537 2.53276 R10 2.02836 0.00936 0.00000 0.02507 0.02507 2.05344 R11 2.03081 0.00945 0.00000 0.02542 0.02542 2.05623 R12 2.03512 0.01017 0.00000 0.02757 0.02757 2.06269 R13 2.48739 0.02877 0.00000 0.04537 0.04537 2.53276 R14 2.03081 0.00945 0.00000 0.02542 0.02542 2.05623 R15 2.02836 0.00936 0.00000 0.02507 0.02507 2.05344 A1 1.90958 -0.00050 0.00000 0.00007 0.00003 1.90961 A2 1.89112 -0.00128 0.00000 -0.00618 -0.00622 1.88490 A3 1.94364 0.00342 0.00000 0.01807 0.01803 1.96167 A4 1.87970 -0.00001 0.00000 -0.00979 -0.00981 1.86989 A5 1.91922 -0.00122 0.00000 -0.00399 -0.00404 1.91518 A6 1.91924 -0.00052 0.00000 0.00087 0.00086 1.92011 A7 1.89112 -0.00128 0.00000 -0.00618 -0.00622 1.88490 A8 1.90958 -0.00050 0.00000 0.00007 0.00003 1.90961 A9 1.94364 0.00342 0.00000 0.01807 0.01803 1.96167 A10 1.87970 -0.00001 0.00000 -0.00979 -0.00981 1.86989 A11 1.91924 -0.00052 0.00000 0.00087 0.00086 1.92011 A12 1.91922 -0.00122 0.00000 -0.00399 -0.00404 1.91518 A13 2.01608 -0.00117 0.00000 -0.00572 -0.00572 2.01035 A14 2.17820 0.00167 0.00000 0.00743 0.00743 2.18563 A15 2.08876 -0.00051 0.00000 -0.00172 -0.00172 2.08704 A16 2.12689 0.00079 0.00000 0.00477 0.00477 2.13166 A17 2.12614 0.00003 0.00000 0.00020 0.00020 2.12634 A18 2.03014 -0.00082 0.00000 -0.00497 -0.00497 2.02517 A19 2.01608 -0.00117 0.00000 -0.00572 -0.00572 2.01035 A20 2.17820 0.00167 0.00000 0.00743 0.00743 2.18563 A21 2.08876 -0.00051 0.00000 -0.00172 -0.00172 2.08704 A22 2.12614 0.00003 0.00000 0.00020 0.00020 2.12634 A23 2.12689 0.00079 0.00000 0.00477 0.00477 2.13166 A24 2.03014 -0.00082 0.00000 -0.00497 -0.00497 2.02517 D1 1.09673 0.00101 0.00000 0.01517 0.01516 1.11189 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.01629 0.00037 0.00000 0.00689 0.00692 -1.00937 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.09673 -0.00101 0.00000 -0.01517 -0.01516 -1.11189 D6 1.02858 -0.00065 0.00000 -0.00827 -0.00824 1.02034 D7 -1.02858 0.00065 0.00000 0.00827 0.00824 -1.02034 D8 1.01629 -0.00037 0.00000 -0.00689 -0.00692 1.00937 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.12181 0.00031 0.00000 0.01197 0.01195 -1.10986 D11 2.00120 0.00029 0.00000 0.01118 0.01116 2.01236 D12 3.04167 -0.00050 0.00000 0.00258 0.00259 3.04426 D13 -0.11850 -0.00052 0.00000 0.00180 0.00180 -0.11670 D14 0.97467 0.00057 0.00000 0.01649 0.01651 0.99118 D15 -2.18550 0.00055 0.00000 0.01570 0.01572 -2.16979 D16 1.12181 -0.00031 0.00000 -0.01197 -0.01195 1.10986 D17 -2.00120 -0.00029 0.00000 -0.01118 -0.01116 -2.01236 D18 -0.97467 -0.00057 0.00000 -0.01649 -0.01651 -0.99118 D19 2.18550 -0.00055 0.00000 -0.01570 -0.01572 2.16979 D20 -3.04167 0.00050 0.00000 -0.00258 -0.00259 -3.04426 D21 0.11850 0.00052 0.00000 -0.00180 -0.00180 0.11670 D22 -3.12531 0.00006 0.00000 0.00186 0.00186 -3.12345 D23 0.02021 0.00004 0.00000 0.00128 0.00128 0.02149 D24 -0.00302 0.00004 0.00000 0.00101 0.00101 -0.00202 D25 -3.14068 0.00002 0.00000 0.00043 0.00043 -3.14026 D26 -0.02021 -0.00004 0.00000 -0.00128 -0.00128 -0.02149 D27 3.12531 -0.00006 0.00000 -0.00186 -0.00186 3.12345 D28 3.14068 -0.00002 0.00000 -0.00043 -0.00043 3.14026 D29 0.00302 -0.00004 0.00000 -0.00101 -0.00101 0.00202 Item Value Threshold Converged? Maximum Force 0.028766 0.000450 NO RMS Force 0.006169 0.000300 NO Maximum Displacement 0.099570 0.001800 NO RMS Displacement 0.029846 0.001200 NO Predicted change in Energy=-2.703351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554460 0.168412 0.521576 2 6 0 -0.554460 -0.168412 -0.521576 3 1 0 0.663664 1.257699 0.599017 4 1 0 0.218639 -0.193859 1.502948 5 1 0 -0.218639 0.193859 -1.502948 6 1 0 -0.663664 -1.257699 -0.599017 7 6 0 1.885775 -0.454104 0.168172 8 1 0 1.901083 -1.545505 0.161645 9 6 0 2.997661 0.225030 -0.146196 10 1 0 3.925780 -0.275369 -0.408810 11 1 0 3.023878 1.312818 -0.150184 12 6 0 -1.885775 0.454104 -0.168172 13 1 0 -1.901083 1.545505 -0.161645 14 6 0 -2.997661 -0.225030 0.146196 15 1 0 -3.023878 -1.312818 0.150184 16 1 0 -3.925780 0.275369 0.408810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559270 0.000000 3 H 1.097483 2.184800 0.000000 4 H 1.098684 2.167263 1.766963 0.000000 5 H 2.167263 1.098684 2.515645 3.062180 0.000000 6 H 2.184800 1.097483 3.086149 2.515645 1.766963 7 C 1.511562 2.551886 2.146964 2.151440 2.764246 8 H 2.209175 2.897045 3.095231 2.540994 3.207722 9 C 2.533447 3.593505 2.658815 3.258544 3.490893 10 H 3.525387 4.482935 3.742648 4.171852 4.312021 11 H 2.803382 3.890563 2.476884 3.587797 3.687270 12 C 2.551886 1.511562 2.781004 2.764246 2.151440 13 H 2.897045 2.209175 2.690607 3.207722 2.540994 14 C 3.593505 2.533447 3.976032 3.490893 3.258544 15 H 3.890563 2.803382 4.517408 3.687270 3.587797 16 H 4.482935 3.525387 4.697248 4.312021 4.171852 6 7 8 9 10 6 H 0.000000 7 C 2.781004 0.000000 8 H 2.690607 1.091528 0.000000 9 C 3.976032 1.340276 2.105242 0.000000 10 H 4.697248 2.127551 2.457247 1.086632 0.000000 11 H 4.517408 2.125710 3.086733 1.088112 1.844628 12 C 2.146964 3.893913 4.295056 4.888856 5.862099 13 H 3.095231 4.295056 4.910735 5.073617 6.109746 14 C 2.658815 4.888856 5.073617 6.019297 6.945833 15 H 2.476884 4.984216 4.930468 6.221877 7.048866 16 H 3.742648 5.862099 6.109746 6.945833 7.913204 11 12 13 14 15 11 H 0.000000 12 C 4.984216 0.000000 13 H 4.930468 1.091528 0.000000 14 C 6.221877 1.340276 2.105242 0.000000 15 H 6.599965 2.125710 3.086733 1.088112 0.000000 16 H 7.048866 2.127551 2.457247 1.086632 1.844628 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 0.554460 0.168412 0.521576 2 6 0 -0.554460 -0.168412 -0.521576 3 1 0 0.663664 1.257699 0.599017 4 1 0 0.218639 -0.193859 1.502948 5 1 0 -0.218639 0.193859 -1.502948 6 1 0 -0.663664 -1.257699 -0.599017 7 6 0 1.885775 -0.454104 0.168172 8 1 0 1.901083 -1.545505 0.161645 9 6 0 2.997661 0.225030 -0.146196 10 1 0 3.925780 -0.275369 -0.408810 11 1 0 3.023878 1.312818 -0.150184 12 6 0 -1.885775 0.454104 -0.168172 13 1 0 -1.901083 1.545505 -0.161645 14 6 0 -2.997661 -0.225030 0.146196 15 1 0 -3.023878 -1.312818 0.150184 16 1 0 -3.925780 0.275369 0.408810 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8076723 1.3314366 1.3136023 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8457697551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559599527 A.U. after 11 cycles Convg = 0.3068D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482962 -0.001199693 -0.002421609 2 6 -0.001482962 0.001199693 0.002421609 3 1 -0.000299490 0.000512398 0.000274450 4 1 -0.000009310 0.000177618 0.000678218 5 1 0.000009310 -0.000177618 -0.000678218 6 1 0.000299490 -0.000512398 -0.000274450 7 6 -0.000551993 0.001817073 -0.000018449 8 1 0.000739884 0.000006405 -0.000393264 9 6 -0.001374341 -0.001225030 0.000505816 10 1 -0.000480091 -0.000184992 0.000317666 11 1 -0.000456506 -0.000178000 0.000052976 12 6 0.000551993 -0.001817073 0.000018449 13 1 -0.000739884 -0.000006405 0.000393264 14 6 0.001374341 0.001225030 -0.000505816 15 1 0.000456506 0.000178000 -0.000052976 16 1 0.000480091 0.000184992 -0.000317666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002421609 RMS 0.000889396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002925992 RMS 0.000711524 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= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00644 0.00646 0.01716 0.01716 Eigenvalues --- 0.03196 0.03196 0.03196 0.03197 0.04077 Eigenvalues --- 0.04078 0.05389 0.05419 0.09264 0.09264 Eigenvalues --- 0.12798 0.12815 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21939 0.21957 Eigenvalues --- 0.22000 0.22091 0.27535 0.31158 0.31443 Eigenvalues --- 0.34751 0.35331 0.35383 0.35423 0.36360 Eigenvalues --- 0.36367 0.36647 0.36679 0.36808 0.37133 Eigenvalues --- 0.62871 0.680551000.000001000.000001000.00000 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=-9.63818869D-05. Quartic linear search produced a step of -0.05260. Iteration 1 RMS(Cart)= 0.00810885 RMS(Int)= 0.00002590 Iteration 2 RMS(Cart)= 0.00003478 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94659 -0.00142 -0.00065 -0.00408 -0.00473 2.94187 R2 2.07394 0.00050 -0.00126 0.00294 0.00167 2.07562 R3 2.07621 0.00055 -0.00130 0.00313 0.00183 2.07804 R4 2.85644 -0.00207 -0.00025 -0.00592 -0.00617 2.85027 R5 2.07621 0.00055 -0.00130 0.00313 0.00183 2.07804 R6 2.07394 0.00050 -0.00126 0.00294 0.00167 2.07562 R7 2.85644 -0.00207 -0.00025 -0.00592 -0.00617 2.85027 R8 2.06269 0.00001 -0.00145 0.00187 0.00042 2.06310 R9 2.53276 -0.00293 -0.00239 -0.00133 -0.00372 2.52904 R10 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 R11 2.05623 -0.00019 -0.00134 0.00121 -0.00012 2.05611 R12 2.06269 0.00001 -0.00145 0.00187 0.00042 2.06310 R13 2.53276 -0.00293 -0.00239 -0.00133 -0.00372 2.52904 R14 2.05623 -0.00019 -0.00134 0.00121 -0.00012 2.05611 R15 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 A1 1.90961 -0.00008 0.00000 -0.00015 -0.00015 1.90946 A2 1.88490 0.00017 0.00033 0.00038 0.00071 1.88561 A3 1.96167 -0.00005 -0.00095 0.00171 0.00076 1.96244 A4 1.86989 -0.00023 0.00052 -0.00412 -0.00360 1.86629 A5 1.91518 0.00026 0.00021 0.00258 0.00279 1.91798 A6 1.92011 -0.00009 -0.00005 -0.00073 -0.00078 1.91933 A7 1.88490 0.00017 0.00033 0.00038 0.00071 1.88561 A8 1.90961 -0.00008 0.00000 -0.00015 -0.00015 1.90946 A9 1.96167 -0.00005 -0.00095 0.00171 0.00076 1.96244 A10 1.86989 -0.00023 0.00052 -0.00412 -0.00360 1.86629 A11 1.92011 -0.00009 -0.00005 -0.00073 -0.00078 1.91933 A12 1.91518 0.00026 0.00021 0.00258 0.00279 1.91798 A13 2.01035 0.00104 0.00030 0.00548 0.00578 2.01614 A14 2.18563 -0.00039 -0.00039 -0.00118 -0.00157 2.18406 A15 2.08704 -0.00065 0.00009 -0.00424 -0.00415 2.08289 A16 2.13166 -0.00026 -0.00025 -0.00125 -0.00150 2.13016 A17 2.12634 -0.00033 -0.00001 -0.00194 -0.00195 2.12439 A18 2.02517 0.00059 0.00026 0.00318 0.00344 2.02862 A19 2.01035 0.00104 0.00030 0.00548 0.00578 2.01614 A20 2.18563 -0.00039 -0.00039 -0.00118 -0.00157 2.18406 A21 2.08704 -0.00065 0.00009 -0.00424 -0.00415 2.08289 A22 2.12634 -0.00033 -0.00001 -0.00194 -0.00195 2.12439 A23 2.13166 -0.00026 -0.00025 -0.00125 -0.00150 2.13016 A24 2.02517 0.00059 0.00026 0.00318 0.00344 2.02862 D1 1.11189 0.00022 -0.00080 0.00477 0.00397 1.11586 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00937 0.00024 -0.00036 0.00434 0.00397 -1.00540 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11189 -0.00022 0.00080 -0.00477 -0.00397 -1.11586 D6 1.02034 0.00002 0.00043 -0.00043 0.00000 1.02034 D7 -1.02034 -0.00002 -0.00043 0.00043 0.00000 -1.02034 D8 1.00937 -0.00024 0.00036 -0.00434 -0.00397 1.00540 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.10986 0.00005 -0.00063 0.01345 0.01282 -1.09704 D11 2.01236 0.00011 -0.00059 0.01718 0.01660 2.02896 D12 3.04426 0.00000 -0.00014 0.01064 0.01050 3.05476 D13 -0.11670 0.00006 -0.00009 0.01438 0.01429 -0.10242 D14 0.99118 0.00017 -0.00087 0.01456 0.01369 1.00487 D15 -2.16979 0.00024 -0.00083 0.01830 0.01747 -2.15231 D16 1.10986 -0.00005 0.00063 -0.01345 -0.01282 1.09704 D17 -2.01236 -0.00011 0.00059 -0.01718 -0.01660 -2.02896 D18 -0.99118 -0.00017 0.00087 -0.01456 -0.01369 -1.00487 D19 2.16979 -0.00024 0.00083 -0.01830 -0.01747 2.15231 D20 -3.04426 0.00000 0.00014 -0.01064 -0.01050 -3.05476 D21 0.11670 -0.00006 0.00009 -0.01438 -0.01429 0.10242 D22 -3.12345 -0.00019 -0.00010 -0.00630 -0.00640 -3.12985 D23 0.02149 -0.00011 -0.00007 -0.00386 -0.00392 0.01758 D24 -0.00202 -0.00011 -0.00005 -0.00232 -0.00238 -0.00439 D25 -3.14026 -0.00002 -0.00002 0.00013 0.00010 -3.14015 D26 -0.02149 0.00011 0.00007 0.00386 0.00392 -0.01758 D27 3.12345 0.00019 0.00010 0.00630 0.00640 3.12985 D28 3.14026 0.00002 0.00002 -0.00013 -0.00010 3.14015 D29 0.00202 0.00011 0.00005 0.00232 0.00238 0.00439 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.023868 0.001800 NO RMS Displacement 0.008114 0.001200 NO Predicted change in Energy=-5.766960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556444 0.171101 0.516697 2 6 0 -0.556444 -0.171101 -0.516697 3 1 0 0.664069 1.261767 0.589347 4 1 0 0.225894 -0.184493 1.503371 5 1 0 -0.225894 0.184493 -1.503371 6 1 0 -0.664069 -1.261767 -0.589347 7 6 0 1.882984 -0.453000 0.162085 8 1 0 1.900679 -1.544526 0.149015 9 6 0 2.995801 0.224608 -0.143789 10 1 0 3.923654 -0.277510 -0.402568 11 1 0 3.022015 1.312336 -0.141632 12 6 0 -1.882984 0.453000 -0.162085 13 1 0 -1.900679 1.544526 -0.149015 14 6 0 -2.995801 -0.224608 0.143789 15 1 0 -3.022015 -1.312336 0.141632 16 1 0 -3.923654 0.277510 0.402568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556769 0.000000 3 H 1.098368 2.183140 0.000000 4 H 1.099652 2.166312 1.766099 0.000000 5 H 2.166312 1.099652 2.516351 3.062802 0.000000 6 H 2.183140 1.098368 3.085692 2.516351 1.766099 7 C 1.508297 2.547749 2.146796 2.148742 2.761794 8 H 2.210324 2.892563 3.098125 2.547327 3.200343 9 C 2.527759 3.593619 2.655214 3.248521 3.497055 10 H 3.519148 4.482815 3.738738 4.161092 4.317865 11 H 2.795506 3.891868 2.469169 3.572790 3.698010 12 C 2.547749 1.508297 2.776011 2.761794 2.148742 13 H 2.892563 2.210324 2.683852 3.200343 2.547327 14 C 3.593619 2.527759 3.975234 3.497055 3.248521 15 H 3.891868 2.795506 4.518150 3.698010 3.572790 16 H 4.482815 3.519148 4.695834 4.317865 4.161092 6 7 8 9 10 6 H 0.000000 7 C 2.776011 0.000000 8 H 2.683852 1.091748 0.000000 9 C 3.975234 1.338310 2.101157 0.000000 10 H 4.695834 2.124609 2.449898 1.086278 0.000000 11 H 4.518150 2.122745 3.082780 1.088047 1.846253 12 C 2.146796 3.886957 4.289871 4.884163 5.857348 13 H 3.098125 4.289871 4.907279 5.071265 6.107942 14 C 2.655214 4.884163 5.071265 6.015297 6.941194 15 H 2.469169 4.979749 4.928173 6.217538 7.043390 16 H 3.738738 5.857348 6.107942 6.941194 7.908005 11 12 13 14 15 11 H 0.000000 12 C 4.979749 0.000000 13 H 4.928173 1.091748 0.000000 14 C 6.217538 1.338310 2.101157 0.000000 15 H 6.595411 2.122745 3.082780 1.088047 0.000000 16 H 7.043390 2.124609 2.449898 1.086278 1.846253 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 0.556444 0.171101 0.516697 2 6 0 -0.556444 -0.171101 -0.516697 3 1 0 0.664069 1.261767 0.589347 4 1 0 0.225894 -0.184493 1.503371 5 1 0 -0.225894 0.184493 -1.503371 6 1 0 -0.664069 -1.261767 -0.589347 7 6 0 1.882984 -0.453000 0.162085 8 1 0 1.900679 -1.544526 0.149015 9 6 0 2.995801 0.224608 -0.143789 10 1 0 3.923654 -0.277510 -0.402568 11 1 0 3.022015 1.312336 -0.141632 12 6 0 -1.882984 0.453000 -0.162085 13 1 0 -1.900679 1.544526 -0.149015 14 6 0 -2.995801 -0.224608 0.143789 15 1 0 -3.022015 -1.312336 0.141632 16 1 0 -3.923654 0.277510 0.402568 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215219 1.3340318 1.3154157 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0845827710 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (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) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559670548 A.U. after 10 cycles Convg = 0.5606D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369613 -0.000579655 -0.000891097 2 6 -0.000369613 0.000579655 0.000891097 3 1 -0.000027094 -0.000014216 0.000076088 4 1 -0.000012265 0.000189881 0.000220626 5 1 0.000012265 -0.000189881 -0.000220626 6 1 0.000027094 0.000014216 -0.000076088 7 6 -0.000350734 0.000368771 0.000220226 8 1 0.000107148 0.000115155 -0.000186631 9 6 0.000273813 -0.000082513 0.000136099 10 1 -0.000182050 0.000025625 0.000063744 11 1 -0.000092116 -0.000149143 -0.000035090 12 6 0.000350734 -0.000368771 -0.000220226 13 1 -0.000107148 -0.000115155 0.000186631 14 6 -0.000273813 0.000082513 -0.000136099 15 1 0.000092116 0.000149143 0.000035090 16 1 0.000182050 -0.000025625 -0.000063744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891097 RMS 0.000281031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371222 RMS 0.000135614 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= 1.23D+00 RLast= 5.48D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00502 0.00646 0.01709 0.01712 Eigenvalues --- 0.03160 0.03196 0.03196 0.03220 0.04064 Eigenvalues --- 0.04083 0.05106 0.05415 0.09271 0.09277 Eigenvalues --- 0.12808 0.12910 0.15428 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21801 0.21950 Eigenvalues --- 0.22000 0.22652 0.27549 0.31079 0.31443 Eigenvalues --- 0.34885 0.35331 0.35423 0.35491 0.36367 Eigenvalues --- 0.36374 0.36647 0.36669 0.36808 0.36833 Eigenvalues --- 0.62871 0.697721000.000001000.000001000.00000 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=-2.04296659D-05. Quartic linear search produced a step of 0.33212. Iteration 1 RMS(Cart)= 0.01031571 RMS(Int)= 0.00003809 Iteration 2 RMS(Cart)= 0.00005272 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94187 -0.00024 -0.00157 -0.00031 -0.00188 2.93998 R2 2.07562 -0.00001 0.00056 -0.00016 0.00039 2.07601 R3 2.07804 0.00014 0.00061 0.00040 0.00101 2.07905 R4 2.85027 -0.00037 -0.00205 -0.00053 -0.00258 2.84769 R5 2.07804 0.00014 0.00061 0.00040 0.00101 2.07905 R6 2.07562 -0.00001 0.00056 -0.00016 0.00039 2.07601 R7 2.85027 -0.00037 -0.00205 -0.00053 -0.00258 2.84769 R8 2.06310 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R9 2.52904 -0.00014 -0.00123 0.00065 -0.00058 2.52845 R10 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05217 R11 2.05611 -0.00015 -0.00004 -0.00036 -0.00040 2.05571 R12 2.06310 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R13 2.52904 -0.00014 -0.00123 0.00065 -0.00058 2.52845 R14 2.05611 -0.00015 -0.00004 -0.00036 -0.00040 2.05571 R15 2.05277 -0.00018 -0.00022 -0.00038 -0.00060 2.05217 A1 1.90946 -0.00004 -0.00005 0.00014 0.00009 1.90955 A2 1.88561 -0.00007 0.00024 -0.00018 0.00005 1.88566 A3 1.96244 0.00034 0.00025 0.00276 0.00301 1.96544 A4 1.86629 -0.00006 -0.00120 -0.00218 -0.00337 1.86291 A5 1.91798 -0.00012 0.00093 -0.00113 -0.00020 1.91778 A6 1.91933 -0.00006 -0.00026 0.00036 0.00010 1.91943 A7 1.88561 -0.00007 0.00024 -0.00018 0.00005 1.88566 A8 1.90946 -0.00004 -0.00005 0.00014 0.00009 1.90955 A9 1.96244 0.00034 0.00025 0.00276 0.00301 1.96544 A10 1.86629 -0.00006 -0.00120 -0.00218 -0.00337 1.86291 A11 1.91933 -0.00006 -0.00026 0.00036 0.00010 1.91943 A12 1.91798 -0.00012 0.00093 -0.00113 -0.00020 1.91778 A13 2.01614 0.00009 0.00192 -0.00010 0.00182 2.01795 A14 2.18406 0.00015 -0.00052 0.00121 0.00069 2.18475 A15 2.08289 -0.00023 -0.00138 -0.00112 -0.00250 2.08039 A16 2.13016 -0.00004 -0.00050 -0.00004 -0.00054 2.12962 A17 2.12439 -0.00006 -0.00065 -0.00016 -0.00081 2.12358 A18 2.02862 0.00010 0.00114 0.00022 0.00136 2.02998 A19 2.01614 0.00009 0.00192 -0.00010 0.00182 2.01795 A20 2.18406 0.00015 -0.00052 0.00121 0.00069 2.18475 A21 2.08289 -0.00023 -0.00138 -0.00112 -0.00250 2.08039 A22 2.12439 -0.00006 -0.00065 -0.00016 -0.00081 2.12358 A23 2.13016 -0.00004 -0.00050 -0.00004 -0.00054 2.12962 A24 2.02862 0.00010 0.00114 0.00022 0.00136 2.02998 D1 1.11586 0.00013 0.00132 0.00261 0.00393 1.11979 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00540 0.00005 0.00132 0.00053 0.00185 -1.00354 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11586 -0.00013 -0.00132 -0.00261 -0.00393 -1.11979 D6 1.02034 -0.00009 0.00000 -0.00208 -0.00207 1.01826 D7 -1.02034 0.00009 0.00000 0.00208 0.00207 -1.01826 D8 1.00540 -0.00005 -0.00132 -0.00053 -0.00185 1.00354 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.09704 0.00008 0.00426 0.01408 0.01834 -1.07871 D11 2.02896 0.00009 0.00551 0.01378 0.01930 2.04826 D12 3.05476 -0.00001 0.00349 0.01281 0.01630 3.07106 D13 -0.10242 -0.00001 0.00474 0.01251 0.01726 -0.08516 D14 1.00487 0.00017 0.00455 0.01593 0.02047 1.02534 D15 -2.15231 0.00018 0.00580 0.01563 0.02143 -2.13088 D16 1.09704 -0.00008 -0.00426 -0.01408 -0.01834 1.07871 D17 -2.02896 -0.00009 -0.00551 -0.01378 -0.01930 -2.04826 D18 -1.00487 -0.00017 -0.00455 -0.01593 -0.02047 -1.02534 D19 2.15231 -0.00018 -0.00580 -0.01563 -0.02143 2.13088 D20 -3.05476 0.00001 -0.00349 -0.01281 -0.01630 -3.07106 D21 0.10242 0.00001 -0.00474 -0.01251 -0.01726 0.08516 D22 -3.12985 -0.00001 -0.00212 0.00061 -0.00151 -3.13136 D23 0.01758 -0.00005 -0.00130 -0.00167 -0.00296 0.01461 D24 -0.00439 0.00000 -0.00079 0.00031 -0.00048 -0.00487 D25 -3.14015 -0.00005 0.00003 -0.00197 -0.00194 3.14110 D26 -0.01758 0.00005 0.00130 0.00167 0.00296 -0.01461 D27 3.12985 0.00001 0.00212 -0.00061 0.00151 3.13136 D28 3.14015 0.00005 -0.00003 0.00197 0.00194 -3.14110 D29 0.00439 0.00000 0.00079 -0.00031 0.00048 0.00487 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.028814 0.001800 NO RMS Displacement 0.010311 0.001200 NO Predicted change in Energy=-1.514345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559681 0.174432 0.511310 2 6 0 -0.559681 -0.174432 -0.511310 3 1 0 0.667118 1.265778 0.576807 4 1 0 0.234653 -0.172057 1.503637 5 1 0 -0.234653 0.172057 -1.503637 6 1 0 -0.667118 -1.265778 -0.576807 7 6 0 1.884148 -0.450481 0.156185 8 1 0 1.900299 -1.541800 0.133768 9 6 0 3.000579 0.225036 -0.139626 10 1 0 3.927128 -0.279004 -0.398006 11 1 0 3.029662 1.312439 -0.130185 12 6 0 -1.884148 0.450481 -0.156185 13 1 0 -1.900299 1.541800 -0.133768 14 6 0 -3.000579 -0.225036 0.139626 15 1 0 -3.029662 -1.312439 0.130185 16 1 0 -3.927128 0.279004 0.398006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555773 0.000000 3 H 1.098577 2.182485 0.000000 4 H 1.100187 2.165868 1.764486 0.000000 5 H 2.165868 1.100187 2.517472 3.063064 0.000000 6 H 2.182485 1.098577 3.085416 2.517472 1.764486 7 C 1.506931 2.548343 2.145607 2.148018 2.762586 8 H 2.210259 2.887443 3.098309 2.554822 3.190051 9 C 2.526710 3.601830 2.653576 3.241657 3.511420 10 H 3.517407 4.489457 3.736881 4.154763 4.329699 11 H 2.794169 3.903770 2.466502 3.561625 3.720564 12 C 2.548343 1.506931 2.776858 2.762586 2.148018 13 H 2.887443 2.210259 2.678196 3.190051 2.554822 14 C 3.601830 2.526710 3.983172 3.511420 3.241657 15 H 3.903770 2.794169 4.529112 3.720564 3.561625 16 H 4.489457 3.517407 4.702423 4.329699 4.154763 6 7 8 9 10 6 H 0.000000 7 C 2.776858 0.000000 8 H 2.678196 1.091669 0.000000 9 C 3.983172 1.338001 2.099302 0.000000 10 H 4.702423 2.123746 2.446522 1.085959 0.000000 11 H 4.529112 2.121815 3.080879 1.087833 1.846582 12 C 2.145607 3.887075 4.286641 4.889955 5.861872 13 H 3.098309 4.286641 4.901501 5.074694 6.110978 14 C 2.653576 4.889955 5.074694 6.024488 6.948747 15 H 2.466502 4.988905 4.935295 6.229000 7.052935 16 H 3.736881 5.861872 6.110978 6.948747 7.914186 11 12 13 14 15 11 H 0.000000 12 C 4.988905 0.000000 13 H 4.935295 1.091669 0.000000 14 C 6.229000 1.338001 2.099302 0.000000 15 H 6.608569 2.121815 3.080879 1.087833 0.000000 16 H 7.052935 2.123746 2.446522 1.085959 1.846582 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 0.559681 0.174432 0.511310 2 6 0 -0.559681 -0.174432 -0.511310 3 1 0 0.667118 1.265778 0.576807 4 1 0 0.234653 -0.172057 1.503637 5 1 0 -0.234653 0.172057 -1.503637 6 1 0 -0.667118 -1.265778 -0.576807 7 6 0 1.884148 -0.450481 0.156185 8 1 0 1.900299 -1.541800 0.133768 9 6 0 3.000579 0.225036 -0.139626 10 1 0 3.927128 -0.279004 -0.398006 11 1 0 3.029662 1.312439 -0.130185 12 6 0 -1.884148 0.450481 -0.156185 13 1 0 -1.900299 1.541800 -0.133768 14 6 0 -3.000579 -0.225036 0.139626 15 1 0 -3.029662 -1.312439 0.130185 16 1 0 -3.927128 0.279004 0.398006 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0642099 1.3312796 1.3119431 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0813801251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559689552 A.U. after 10 cycles Convg = 0.4693D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326703 0.000080075 0.000078374 2 6 0.000326703 -0.000080075 -0.000078374 3 1 0.000029981 -0.000045724 -0.000058974 4 1 0.000049648 0.000030296 -0.000007409 5 1 -0.000049648 -0.000030296 0.000007409 6 1 -0.000029981 0.000045724 0.000058974 7 6 0.000002959 -0.000215286 -0.000067659 8 1 -0.000114911 0.000008160 -0.000027167 9 6 0.000221371 0.000191833 0.000020038 10 1 0.000029602 0.000022617 0.000029168 11 1 0.000059552 -0.000005398 -0.000029036 12 6 -0.000002959 0.000215286 0.000067659 13 1 0.000114911 -0.000008160 0.000027167 14 6 -0.000221371 -0.000191833 -0.000020038 15 1 -0.000059552 0.000005398 0.000029036 16 1 -0.000029602 -0.000022617 -0.000029168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326703 RMS 0.000109355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000361167 RMS 0.000082804 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= 1.25D+00 RLast= 6.68D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00230 0.00300 0.00646 0.01706 0.01707 Eigenvalues --- 0.03144 0.03196 0.03196 0.03229 0.04039 Eigenvalues --- 0.04062 0.05406 0.05439 0.09276 0.09310 Eigenvalues --- 0.12831 0.12930 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17051 0.21946 0.22000 Eigenvalues --- 0.22027 0.22462 0.27407 0.31443 0.33392 Eigenvalues --- 0.35247 0.35331 0.35423 0.35875 0.36367 Eigenvalues --- 0.36500 0.36647 0.36770 0.36808 0.37752 Eigenvalues --- 0.62871 0.717701000.000001000.000001000.00000 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=-5.58636083D-06. Quartic linear search produced a step of 0.36305. Iteration 1 RMS(Cart)= 0.00798378 RMS(Int)= 0.00002126 Iteration 2 RMS(Cart)= 0.00003112 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93998 -0.00007 -0.00068 -0.00052 -0.00121 2.93878 R2 2.07601 -0.00005 0.00014 0.00001 0.00015 2.07616 R3 2.07905 -0.00003 0.00037 -0.00002 0.00035 2.07940 R4 2.84769 0.00020 -0.00094 0.00058 -0.00036 2.84732 R5 2.07905 -0.00003 0.00037 -0.00002 0.00035 2.07940 R6 2.07601 -0.00005 0.00014 0.00001 0.00015 2.07616 R7 2.84769 0.00020 -0.00094 0.00058 -0.00036 2.84732 R8 2.06296 -0.00001 -0.00005 0.00012 0.00006 2.06302 R9 2.52845 0.00036 -0.00021 0.00054 0.00033 2.52879 R10 2.05217 0.00001 -0.00022 0.00013 -0.00009 2.05207 R11 2.05571 0.00000 -0.00015 0.00011 -0.00004 2.05567 R12 2.06296 -0.00001 -0.00005 0.00012 0.00006 2.06302 R13 2.52845 0.00036 -0.00021 0.00054 0.00033 2.52879 R14 2.05571 0.00000 -0.00015 0.00011 -0.00004 2.05567 R15 2.05217 0.00001 -0.00022 0.00013 -0.00009 2.05207 A1 1.90955 0.00002 0.00003 0.00028 0.00031 1.90986 A2 1.88566 0.00001 0.00002 0.00022 0.00024 1.88590 A3 1.96544 0.00001 0.00109 -0.00039 0.00070 1.96614 A4 1.86291 0.00001 -0.00122 0.00043 -0.00079 1.86212 A5 1.91778 -0.00004 -0.00007 -0.00013 -0.00021 1.91757 A6 1.91943 -0.00002 0.00004 -0.00035 -0.00031 1.91912 A7 1.88566 0.00001 0.00002 0.00022 0.00024 1.88590 A8 1.90955 0.00002 0.00003 0.00028 0.00031 1.90986 A9 1.96544 0.00001 0.00109 -0.00039 0.00070 1.96614 A10 1.86291 0.00001 -0.00122 0.00043 -0.00079 1.86212 A11 1.91943 -0.00002 0.00004 -0.00035 -0.00031 1.91912 A12 1.91778 -0.00004 -0.00007 -0.00013 -0.00021 1.91757 A13 2.01795 -0.00014 0.00066 -0.00073 -0.00007 2.01788 A14 2.18475 0.00007 0.00025 0.00012 0.00037 2.18513 A15 2.08039 0.00007 -0.00091 0.00064 -0.00027 2.08012 A16 2.12962 0.00000 -0.00020 -0.00009 -0.00029 2.12933 A17 2.12358 0.00007 -0.00029 0.00048 0.00019 2.12377 A18 2.02998 -0.00007 0.00049 -0.00039 0.00010 2.03008 A19 2.01795 -0.00014 0.00066 -0.00073 -0.00007 2.01788 A20 2.18475 0.00007 0.00025 0.00012 0.00037 2.18513 A21 2.08039 0.00007 -0.00091 0.00064 -0.00027 2.08012 A22 2.12358 0.00007 -0.00029 0.00048 0.00019 2.12377 A23 2.12962 0.00000 -0.00020 -0.00009 -0.00029 2.12933 A24 2.02998 -0.00007 0.00049 -0.00039 0.00010 2.03008 D1 1.11979 -0.00003 0.00143 -0.00078 0.00064 1.12043 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00354 -0.00002 0.00067 -0.00024 0.00043 -1.00311 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11979 0.00003 -0.00143 0.00078 -0.00064 -1.12043 D6 1.01826 0.00001 -0.00075 0.00054 -0.00021 1.01805 D7 -1.01826 -0.00001 0.00075 -0.00054 0.00021 -1.01805 D8 1.00354 0.00002 -0.00067 0.00024 -0.00043 1.00311 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.07871 0.00004 0.00666 0.00636 0.01301 -1.06569 D11 2.04826 0.00006 0.00701 0.00842 0.01543 2.06369 D12 3.07106 0.00002 0.00592 0.00637 0.01228 3.08334 D13 -0.08516 0.00005 0.00627 0.00844 0.01470 -0.07046 D14 1.02534 0.00004 0.00743 0.00613 0.01356 1.03890 D15 -2.13088 0.00006 0.00778 0.00819 0.01598 -2.11490 D16 1.07871 -0.00004 -0.00666 -0.00636 -0.01301 1.06569 D17 -2.04826 -0.00006 -0.00701 -0.00842 -0.01543 -2.06369 D18 -1.02534 -0.00004 -0.00743 -0.00613 -0.01356 -1.03890 D19 2.13088 -0.00006 -0.00778 -0.00819 -0.01598 2.11490 D20 -3.07106 -0.00002 -0.00592 -0.00637 -0.01228 -3.08334 D21 0.08516 -0.00005 -0.00627 -0.00844 -0.01470 0.07046 D22 -3.13136 -0.00004 -0.00055 -0.00247 -0.00301 -3.13437 D23 0.01461 -0.00002 -0.00108 -0.00129 -0.00236 0.01225 D24 -0.00487 -0.00001 -0.00018 -0.00034 -0.00052 -0.00539 D25 3.14110 0.00000 -0.00070 0.00084 0.00014 3.14123 D26 -0.01461 0.00002 0.00108 0.00129 0.00236 -0.01225 D27 3.13136 0.00004 0.00055 0.00247 0.00301 3.13437 D28 -3.14110 0.00000 0.00070 -0.00084 -0.00014 -3.14123 D29 0.00487 0.00001 0.00018 0.00034 0.00052 0.00539 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.021283 0.001800 NO RMS Displacement 0.007981 0.001200 NO Predicted change in Energy=-4.249045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561687 0.177454 0.507571 2 6 0 -0.561687 -0.177454 -0.507571 3 1 0 0.668998 1.269247 0.566917 4 1 0 0.241323 -0.163237 1.503619 5 1 0 -0.241323 0.163237 -1.503619 6 1 0 -0.668998 -1.269247 -0.566917 7 6 0 1.885025 -0.448533 0.150948 8 1 0 1.898554 -1.539782 0.122505 9 6 0 3.004547 0.225600 -0.137029 10 1 0 3.930605 -0.279834 -0.394235 11 1 0 3.036805 1.312823 -0.121427 12 6 0 -1.885025 0.448533 -0.150948 13 1 0 -1.898554 1.539782 -0.122505 14 6 0 -3.004547 -0.225600 0.137029 15 1 0 -3.036805 -1.312823 0.121427 16 1 0 -3.930605 0.279834 0.394235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555135 0.000000 3 H 1.098658 2.182213 0.000000 4 H 1.100371 2.165621 1.764179 0.000000 5 H 2.165621 1.100371 2.517750 3.063171 0.000000 6 H 2.182213 1.098658 3.085412 2.517750 1.764179 7 C 1.506739 2.548241 2.145349 2.147760 2.762827 8 H 2.210065 2.881965 3.098379 2.559056 3.181765 9 C 2.526933 3.608016 2.653211 3.237025 3.522375 10 H 3.517382 4.494888 3.736516 4.150452 4.339589 11 H 2.794801 3.913972 2.466217 3.554469 3.738733 12 C 2.548241 1.506739 2.777037 2.762827 2.147760 13 H 2.881965 2.210065 2.672230 3.181765 2.559056 14 C 3.608016 2.526933 3.989274 3.522375 3.237025 15 H 3.913972 2.794801 4.538560 3.738733 3.554469 16 H 4.494888 3.517382 4.707983 4.339589 4.150452 6 7 8 9 10 6 H 0.000000 7 C 2.777037 0.000000 8 H 2.672230 1.091703 0.000000 9 C 3.989274 1.338176 2.099322 0.000000 10 H 4.707983 2.123695 2.446164 1.085911 0.000000 11 H 4.538560 2.122066 3.080986 1.087814 1.846581 12 C 2.145349 3.887049 4.282948 4.894671 5.866112 13 H 3.098379 4.282948 4.895076 5.076188 6.112605 14 C 2.653211 4.894671 5.076188 6.032238 6.955683 15 H 2.466217 4.997227 4.940575 6.239510 7.062421 16 H 3.736516 5.866112 6.112605 6.955683 7.920451 11 12 13 14 15 11 H 0.000000 12 C 4.997227 0.000000 13 H 4.940575 1.091703 0.000000 14 C 6.239510 1.338176 2.099322 0.000000 15 H 6.621310 2.122066 3.080986 1.087814 0.000000 16 H 7.062421 2.123695 2.446164 1.085911 1.846581 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 0.561687 0.177454 0.507571 2 6 0 -0.561687 -0.177454 -0.507571 3 1 0 0.668998 1.269247 0.566917 4 1 0 0.241323 -0.163237 1.503619 5 1 0 -0.241323 0.163237 -1.503619 6 1 0 -0.668998 -1.269247 -0.566917 7 6 0 1.885025 -0.448533 0.150948 8 1 0 1.898554 -1.539782 0.122505 9 6 0 3.004547 0.225600 -0.137029 10 1 0 3.930605 -0.279834 -0.394235 11 1 0 3.036805 1.312823 -0.121427 12 6 0 -1.885025 0.448533 -0.150948 13 1 0 -1.898554 1.539782 -0.122505 14 6 0 -3.004547 -0.225600 0.137029 15 1 0 -3.036805 -1.312823 0.121427 16 1 0 -3.930605 0.279834 0.394235 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1638483 1.3290092 1.3090631 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0423050575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. 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) = -234.559695040 A.U. after 9 cycles Convg = 0.3036D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345339 0.000217347 0.000256395 2 6 0.000345339 -0.000217347 -0.000256395 3 1 0.000030846 -0.000071760 -0.000067430 4 1 0.000063362 -0.000011554 -0.000068243 5 1 -0.000063362 0.000011554 0.000068243 6 1 -0.000030846 0.000071760 0.000067430 7 6 0.000281494 -0.000184097 -0.000054750 8 1 -0.000114914 0.000016439 -0.000003852 9 6 0.000006134 0.000083088 0.000064626 10 1 0.000050064 0.000019405 -0.000023045 11 1 0.000049146 -0.000000176 -0.000028956 12 6 -0.000281494 0.000184097 0.000054750 13 1 0.000114914 -0.000016439 0.000003852 14 6 -0.000006134 -0.000083088 -0.000064626 15 1 -0.000049146 0.000000176 0.000028956 16 1 -0.000050064 -0.000019405 0.000023045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345339 RMS 0.000128953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000281492 RMS 0.000067831 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= 1.29D+00 RLast= 4.96D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00212 0.00230 0.00646 0.01706 0.01750 Eigenvalues --- 0.03146 0.03196 0.03196 0.03297 0.04033 Eigenvalues --- 0.04056 0.05403 0.05636 0.09248 0.09319 Eigenvalues --- 0.12836 0.12961 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16893 0.21945 0.22000 Eigenvalues --- 0.22032 0.22819 0.27631 0.31443 0.33850 Eigenvalues --- 0.35331 0.35365 0.35423 0.36169 0.36367 Eigenvalues --- 0.36574 0.36647 0.36808 0.37059 0.37774 Eigenvalues --- 0.62871 0.684591000.000001000.000001000.00000 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=-1.54254518D-06. Quartic linear search produced a step of 0.41554. Iteration 1 RMS(Cart)= 0.00419859 RMS(Int)= 0.00000595 Iteration 2 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93878 0.00007 -0.00050 0.00029 -0.00021 2.93857 R2 2.07616 -0.00007 0.00006 -0.00018 -0.00011 2.07605 R3 2.07940 -0.00008 0.00014 -0.00020 -0.00006 2.07934 R4 2.84732 0.00028 -0.00015 0.00080 0.00065 2.84797 R5 2.07940 -0.00008 0.00014 -0.00020 -0.00006 2.07934 R6 2.07616 -0.00007 0.00006 -0.00018 -0.00011 2.07605 R7 2.84732 0.00028 -0.00015 0.00080 0.00065 2.84797 R8 2.06302 -0.00002 0.00003 -0.00004 -0.00001 2.06301 R9 2.52879 0.00014 0.00014 0.00000 0.00013 2.52892 R10 2.05207 0.00004 -0.00004 0.00012 0.00008 2.05215 R11 2.05567 0.00000 -0.00002 0.00000 -0.00001 2.05566 R12 2.06302 -0.00002 0.00003 -0.00004 -0.00001 2.06301 R13 2.52879 0.00014 0.00014 0.00000 0.00013 2.52892 R14 2.05567 0.00000 -0.00002 0.00000 -0.00001 2.05566 R15 2.05207 0.00004 -0.00004 0.00012 0.00008 2.05215 A1 1.90986 0.00001 0.00013 0.00009 0.00022 1.91008 A2 1.88590 0.00002 0.00010 0.00021 0.00031 1.88621 A3 1.96614 -0.00001 0.00029 -0.00019 0.00009 1.96623 A4 1.86212 0.00003 -0.00033 0.00056 0.00023 1.86235 A5 1.91757 -0.00002 -0.00009 -0.00020 -0.00029 1.91727 A6 1.91912 -0.00003 -0.00013 -0.00041 -0.00054 1.91857 A7 1.88590 0.00002 0.00010 0.00021 0.00031 1.88621 A8 1.90986 0.00001 0.00013 0.00009 0.00022 1.91008 A9 1.96614 -0.00001 0.00029 -0.00019 0.00009 1.96623 A10 1.86212 0.00003 -0.00033 0.00056 0.00023 1.86235 A11 1.91912 -0.00003 -0.00013 -0.00041 -0.00054 1.91857 A12 1.91757 -0.00002 -0.00009 -0.00020 -0.00029 1.91727 A13 2.01788 -0.00013 -0.00003 -0.00058 -0.00061 2.01727 A14 2.18513 0.00003 0.00015 0.00003 0.00018 2.18531 A15 2.08012 0.00010 -0.00011 0.00054 0.00043 2.08055 A16 2.12933 0.00002 -0.00012 0.00014 0.00002 2.12935 A17 2.12377 0.00005 0.00008 0.00018 0.00026 2.12403 A18 2.03008 -0.00007 0.00004 -0.00032 -0.00028 2.02980 A19 2.01788 -0.00013 -0.00003 -0.00058 -0.00061 2.01727 A20 2.18513 0.00003 0.00015 0.00003 0.00018 2.18531 A21 2.08012 0.00010 -0.00011 0.00054 0.00043 2.08055 A22 2.12377 0.00005 0.00008 0.00018 0.00026 2.12403 A23 2.12933 0.00002 -0.00012 0.00014 0.00002 2.12935 A24 2.03008 -0.00007 0.00004 -0.00032 -0.00028 2.02980 D1 1.12043 -0.00005 0.00027 -0.00083 -0.00056 1.11987 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00311 -0.00002 0.00018 -0.00033 -0.00015 -1.00327 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.12043 0.00005 -0.00027 0.00083 0.00056 -1.11987 D6 1.01805 0.00003 -0.00009 0.00049 0.00040 1.01846 D7 -1.01805 -0.00003 0.00009 -0.00049 -0.00040 -1.01846 D8 1.00311 0.00002 -0.00018 0.00033 0.00015 1.00327 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.06569 0.00002 0.00541 0.00225 0.00765 -1.05804 D11 2.06369 0.00001 0.00641 0.00132 0.00773 2.07142 D12 3.08334 0.00003 0.00510 0.00242 0.00752 3.09086 D13 -0.07046 0.00002 0.00611 0.00149 0.00760 -0.06286 D14 1.03890 0.00002 0.00563 0.00210 0.00774 1.04663 D15 -2.11490 0.00001 0.00664 0.00117 0.00781 -2.10709 D16 1.06569 -0.00002 -0.00541 -0.00225 -0.00765 1.05804 D17 -2.06369 -0.00001 -0.00641 -0.00132 -0.00773 -2.07142 D18 -1.03890 -0.00002 -0.00563 -0.00210 -0.00774 -1.04663 D19 2.11490 -0.00001 -0.00664 -0.00117 -0.00781 2.10709 D20 -3.08334 -0.00003 -0.00510 -0.00242 -0.00752 -3.09086 D21 0.07046 -0.00002 -0.00611 -0.00149 -0.00760 0.06286 D22 -3.13437 0.00002 -0.00125 0.00118 -0.00008 -3.13445 D23 0.01225 -0.00001 -0.00098 0.00001 -0.00098 0.01127 D24 -0.00539 0.00001 -0.00021 0.00021 0.00000 -0.00540 D25 3.14123 -0.00002 0.00006 -0.00096 -0.00090 3.14033 D26 -0.01225 0.00001 0.00098 -0.00001 0.00098 -0.01127 D27 3.13437 -0.00002 0.00125 -0.00118 0.00008 3.13445 D28 -3.14123 0.00002 -0.00006 0.00096 0.00090 -3.14033 D29 0.00539 -0.00001 0.00021 -0.00021 0.00000 0.00540 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.011117 0.001800 NO RMS Displacement 0.004198 0.001200 NO Predicted change in Energy=-1.288435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885788 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006842 0.225893 -0.135317 10 1 0 3.932504 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885788 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006842 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932504 0.280115 0.393000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555025 0.000000 3 H 1.098598 2.182231 0.000000 4 H 1.100341 2.165738 1.764257 0.000000 5 H 2.165738 1.100341 2.517839 3.063370 0.000000 6 H 2.182231 1.098598 3.085449 2.517839 1.764257 7 C 1.507081 2.548512 2.145391 2.147643 2.763494 8 H 2.209957 2.878513 3.098289 2.561038 3.177090 9 C 2.527421 3.611381 2.653250 3.234737 3.528381 10 H 3.517891 4.497611 3.736647 4.148725 4.344561 11 H 2.795552 3.919550 2.466480 3.551059 3.748470 12 C 2.548512 1.507081 2.777489 2.763494 2.147643 13 H 2.878513 2.209957 2.668577 3.177090 2.561038 14 C 3.611381 2.527421 3.992636 3.528381 3.234737 15 H 3.919550 2.795552 4.543721 3.748470 3.551059 16 H 4.497611 3.517891 4.710889 4.344561 4.148725 6 7 8 9 10 6 H 0.000000 7 C 2.777489 0.000000 8 H 2.668577 1.091696 0.000000 9 C 3.992636 1.338248 2.099640 0.000000 10 H 4.710889 2.123806 2.446676 1.085953 0.000000 11 H 4.543721 2.122278 3.081316 1.087808 1.846454 12 C 2.145391 3.887712 4.280893 4.897665 5.868698 13 H 3.098289 4.280893 4.890950 5.076720 6.113058 14 C 2.653250 4.897665 5.076720 6.036701 6.959640 15 H 2.466480 5.002201 4.943189 6.245517 7.067853 16 H 3.736647 5.868698 6.113058 6.959640 7.924015 11 12 13 14 15 11 H 0.000000 12 C 5.002201 0.000000 13 H 4.943189 1.091696 0.000000 14 C 6.245517 1.338248 2.099640 0.000000 15 H 6.628564 2.122278 3.081316 1.087808 0.000000 16 H 7.067853 2.123806 2.446676 1.085953 1.846454 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 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885788 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006842 0.225893 -0.135317 10 1 0 3.932504 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885788 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006842 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932504 0.280115 0.393000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2102801 1.3276008 1.3073536 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0043127056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 5709135. SCF Done: E(RB+HF-LYP) = -234.559696561 A.U. after 8 cycles Convg = 0.3922D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166742 0.000120585 0.000158540 2 6 0.000166742 -0.000120585 -0.000158540 3 1 0.000013435 -0.000036164 -0.000033074 4 1 0.000016406 -0.000008467 -0.000040588 5 1 -0.000016406 0.000008467 0.000040588 6 1 -0.000013435 0.000036164 0.000033074 7 6 0.000162610 -0.000068765 -0.000075961 8 1 -0.000047517 0.000010125 0.000024838 9 6 -0.000055499 0.000007577 0.000008852 10 1 0.000025463 0.000012679 0.000005243 11 1 0.000023085 0.000000610 0.000000091 12 6 -0.000162610 0.000068765 0.000075961 13 1 0.000047517 -0.000010125 -0.000024838 14 6 0.000055499 -0.000007577 -0.000008852 15 1 -0.000023085 -0.000000610 -0.000000091 16 1 -0.000025463 -0.000012679 -0.000005243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166742 RMS 0.000069688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123914 RMS 0.000029255 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= 1.18D+00 RLast= 2.67D-02 DXMaxT set to 3.59D-01 Eigenvalues --- 0.00212 0.00230 0.00646 0.01707 0.01769 Eigenvalues --- 0.03151 0.03196 0.03196 0.03348 0.04033 Eigenvalues --- 0.04060 0.05274 0.05402 0.09247 0.09320 Eigenvalues --- 0.12837 0.13001 0.15105 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16032 0.21946 0.21954 Eigenvalues --- 0.22000 0.22993 0.27658 0.29902 0.31443 Eigenvalues --- 0.35050 0.35331 0.35423 0.35505 0.36367 Eigenvalues --- 0.36451 0.36647 0.36723 0.36808 0.37837 Eigenvalues --- 0.62871 0.692591000.000001000.000001000.00000 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=-2.72833319D-07. Quartic linear search produced a step of 0.22086. Iteration 1 RMS(Cart)= 0.00057922 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93857 0.00001 -0.00005 0.00006 0.00002 2.93859 R2 2.07605 -0.00004 -0.00003 -0.00011 -0.00014 2.07591 R3 2.07934 -0.00004 -0.00001 -0.00013 -0.00014 2.07920 R4 2.84797 0.00012 0.00014 0.00035 0.00049 2.84846 R5 2.07934 -0.00004 -0.00001 -0.00013 -0.00014 2.07920 R6 2.07605 -0.00004 -0.00003 -0.00011 -0.00014 2.07591 R7 2.84797 0.00012 0.00014 0.00035 0.00049 2.84846 R8 2.06301 -0.00001 0.00000 -0.00004 -0.00005 2.06296 R9 2.52892 0.00000 0.00003 -0.00004 -0.00001 2.52891 R10 2.05215 0.00002 0.00002 0.00002 0.00004 2.05220 R11 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 R12 2.06301 -0.00001 0.00000 -0.00004 -0.00005 2.06296 R13 2.52892 0.00000 0.00003 -0.00004 -0.00001 2.52891 R14 2.05566 0.00000 0.00000 -0.00001 -0.00001 2.05565 R15 2.05215 0.00002 0.00002 0.00002 0.00004 2.05220 A1 1.91008 0.00001 0.00005 0.00001 0.00006 1.91014 A2 1.88621 0.00001 0.00007 0.00003 0.00010 1.88631 A3 1.96623 -0.00004 0.00002 -0.00030 -0.00028 1.96595 A4 1.86235 0.00001 0.00005 0.00034 0.00039 1.86274 A5 1.91727 0.00000 -0.00006 -0.00009 -0.00015 1.91712 A6 1.91857 0.00001 -0.00012 0.00004 -0.00008 1.91850 A7 1.88621 0.00001 0.00007 0.00003 0.00010 1.88631 A8 1.91008 0.00001 0.00005 0.00001 0.00006 1.91014 A9 1.96623 -0.00004 0.00002 -0.00030 -0.00028 1.96595 A10 1.86235 0.00001 0.00005 0.00034 0.00039 1.86274 A11 1.91857 0.00001 -0.00012 0.00004 -0.00008 1.91850 A12 1.91727 0.00000 -0.00006 -0.00009 -0.00015 1.91712 A13 2.01727 -0.00005 -0.00013 -0.00027 -0.00040 2.01687 A14 2.18531 0.00000 0.00004 -0.00004 0.00000 2.18531 A15 2.08055 0.00005 0.00009 0.00031 0.00041 2.08095 A16 2.12935 0.00002 0.00000 0.00011 0.00011 2.12946 A17 2.12403 0.00002 0.00006 0.00007 0.00012 2.12415 A18 2.02980 -0.00003 -0.00006 -0.00017 -0.00024 2.02957 A19 2.01727 -0.00005 -0.00013 -0.00027 -0.00040 2.01687 A20 2.18531 0.00000 0.00004 -0.00004 0.00000 2.18531 A21 2.08055 0.00005 0.00009 0.00031 0.00041 2.08095 A22 2.12403 0.00002 0.00006 0.00007 0.00012 2.12415 A23 2.12935 0.00002 0.00000 0.00011 0.00011 2.12946 A24 2.02980 -0.00003 -0.00006 -0.00017 -0.00024 2.02957 D1 1.11987 -0.00003 -0.00012 -0.00043 -0.00055 1.11932 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.00327 -0.00002 -0.00003 -0.00031 -0.00034 -1.00361 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.11987 0.00003 0.00012 0.00043 0.00055 -1.11932 D6 1.01846 0.00001 0.00009 0.00012 0.00021 1.01866 D7 -1.01846 -0.00001 -0.00009 -0.00012 -0.00021 -1.01866 D8 1.00327 0.00002 0.00003 0.00031 0.00034 1.00361 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.05804 0.00000 0.00169 -0.00102 0.00067 -1.05737 D11 2.07142 0.00000 0.00171 -0.00066 0.00105 2.07247 D12 3.09086 0.00001 0.00166 -0.00077 0.00089 3.09176 D13 -0.06286 0.00001 0.00168 -0.00040 0.00128 -0.06158 D14 1.04663 -0.00001 0.00171 -0.00115 0.00055 1.04719 D15 -2.10709 0.00000 0.00173 -0.00079 0.00094 -2.10615 D16 1.05804 0.00000 -0.00169 0.00102 -0.00067 1.05737 D17 -2.07142 0.00000 -0.00171 0.00066 -0.00105 -2.07247 D18 -1.04663 0.00001 -0.00171 0.00115 -0.00055 -1.04719 D19 2.10709 0.00000 -0.00173 0.00079 -0.00094 2.10615 D20 -3.09086 -0.00001 -0.00166 0.00077 -0.00089 -3.09176 D21 0.06286 -0.00001 -0.00168 0.00040 -0.00128 0.06158 D22 -3.13445 -0.00001 -0.00002 -0.00037 -0.00039 -3.13484 D23 0.01127 0.00000 -0.00022 0.00014 -0.00007 0.01120 D24 -0.00540 0.00000 0.00000 0.00001 0.00001 -0.00539 D25 3.14033 0.00001 -0.00020 0.00052 0.00032 3.14065 D26 -0.01127 0.00000 0.00022 -0.00014 0.00007 -0.01120 D27 3.13445 0.00001 0.00002 0.00037 0.00039 3.13484 D28 -3.14033 -0.00001 0.00020 -0.00052 -0.00032 -3.14065 D29 0.00540 0.00000 0.00000 -0.00001 -0.00001 0.00539 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001458 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.878668D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.555 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1003 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5071 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.1003 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0986 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5071 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0917 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3382 -DE/DX = 0.0 ! ! R10 R(9,10) 1.086 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0878 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0917 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3382 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R15 R(14,16) 1.086 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4394 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0718 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.6568 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.7049 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.8518 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9262 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.0718 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.4394 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.6568 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.7049 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9262 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.8518 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5811 -DE/DX = -0.0001 ! ! A14 A(1,7,9) 125.2088 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.2066 -DE/DX = 0.0001 ! ! A16 A(7,9,10) 122.0026 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.698 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.299 -DE/DX = 0.0 ! ! A19 A(2,12,13) 115.5811 -DE/DX = -0.0001 ! ! A20 A(2,12,14) 125.2088 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2066 -DE/DX = 0.0001 ! ! A22 A(12,14,15) 121.698 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.0026 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.299 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 64.1639 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -57.4829 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.1639 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 58.3532 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.3532 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 57.4829 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -60.6213 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 118.6835 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 177.0934 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -3.6017 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 59.9677 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -120.7275 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 60.6213 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -118.6835 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -59.9677 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 120.7275 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -177.0934 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 3.6017 -DE/DX = 0.0 ! ! D22 D(1,7,9,10) -179.5908 -DE/DX = 0.0 ! ! D23 D(1,7,9,11) 0.646 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -0.3091 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 179.9276 -DE/DX = 0.0 ! ! D26 D(2,12,14,15) -0.646 -DE/DX = 0.0 ! ! D27 D(2,12,14,16) 179.5908 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9276 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.3091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885788 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006842 0.225893 -0.135317 10 1 0 3.932504 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885788 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006842 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932504 0.280115 0.393000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555025 0.000000 3 H 1.098598 2.182231 0.000000 4 H 1.100341 2.165738 1.764257 0.000000 5 H 2.165738 1.100341 2.517839 3.063370 0.000000 6 H 2.182231 1.098598 3.085449 2.517839 1.764257 7 C 1.507081 2.548512 2.145391 2.147643 2.763494 8 H 2.209957 2.878513 3.098289 2.561038 3.177090 9 C 2.527421 3.611381 2.653250 3.234737 3.528381 10 H 3.517891 4.497611 3.736647 4.148725 4.344561 11 H 2.795552 3.919550 2.466480 3.551059 3.748470 12 C 2.548512 1.507081 2.777489 2.763494 2.147643 13 H 2.878513 2.209957 2.668577 3.177090 2.561038 14 C 3.611381 2.527421 3.992636 3.528381 3.234737 15 H 3.919550 2.795552 4.543721 3.748470 3.551059 16 H 4.497611 3.517891 4.710889 4.344561 4.148725 6 7 8 9 10 6 H 0.000000 7 C 2.777489 0.000000 8 H 2.668577 1.091696 0.000000 9 C 3.992636 1.338248 2.099640 0.000000 10 H 4.710889 2.123806 2.446676 1.085953 0.000000 11 H 4.543721 2.122278 3.081316 1.087808 1.846454 12 C 2.145391 3.887712 4.280893 4.897665 5.868698 13 H 3.098289 4.280893 4.890950 5.076720 6.113058 14 C 2.653250 4.897665 5.076720 6.036701 6.959640 15 H 2.466480 5.002201 4.943189 6.245517 7.067853 16 H 3.736647 5.868698 6.113058 6.959640 7.924015 11 12 13 14 15 11 H 0.000000 12 C 5.002201 0.000000 13 H 4.943189 1.091696 0.000000 14 C 6.245517 1.338248 2.099640 0.000000 15 H 6.628564 2.122278 3.081316 1.087808 0.000000 16 H 7.067853 2.123806 2.446676 1.085953 1.846454 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 0.562558 0.179238 0.505894 2 6 0 -0.562558 -0.179238 -0.505894 3 1 0 0.669873 1.271161 0.561623 4 1 0 0.244709 -0.158664 1.503663 5 1 0 -0.244709 0.158664 -1.503663 6 1 0 -0.669873 -1.271161 -0.561623 7 6 0 1.885788 -0.447497 0.148744 8 1 0 1.897174 -1.538661 0.116622 9 6 0 3.006842 0.225893 -0.135317 10 1 0 3.932504 -0.280115 -0.393000 11 1 0 3.040862 1.313010 -0.116745 12 6 0 -1.885788 0.447497 -0.148744 13 1 0 -1.897174 1.538661 -0.116622 14 6 0 -3.006842 -0.225893 0.135317 15 1 0 -3.040862 -1.313010 0.116745 16 1 0 -3.932504 0.280115 0.393000 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2102801 1.3276008 1.3073536 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81138 -0.77190 -0.71270 -0.63350 Alpha occ. eigenvalues -- -0.55826 -0.54958 -0.47724 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40357 -0.40284 -0.38156 -0.35143 -0.33857 Alpha occ. eigenvalues -- -0.33004 -0.26068 -0.24743 Alpha virt. eigenvalues -- 0.01849 0.02601 0.10947 0.11311 0.12774 Alpha virt. eigenvalues -- 0.14643 0.15078 0.15755 0.18696 0.18728 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24126 0.29714 0.31285 Alpha virt. eigenvalues -- 0.37512 0.37804 0.51113 0.53614 0.54639 Alpha virt. eigenvalues -- 0.55111 0.56909 0.59156 0.62550 0.62961 Alpha virt. eigenvalues -- 0.66081 0.67254 0.70883 0.71132 0.71901 Alpha virt. eigenvalues -- 0.76222 0.79268 0.81429 0.85454 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90658 0.94136 0.95223 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99066 1.00329 1.03503 1.14086 Alpha virt. eigenvalues -- 1.22052 1.23472 1.36538 1.37219 1.41511 Alpha virt. eigenvalues -- 1.61961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139109 0.303399 0.374506 0.366582 -0.046760 -0.041867 2 C 0.303399 5.139109 -0.041867 -0.046760 0.366582 0.374506 3 H 0.374506 -0.041867 0.608897 -0.036583 -0.004794 0.005281 4 H 0.366582 -0.046760 -0.036583 0.607013 0.006210 -0.004794 5 H -0.046760 0.366582 -0.004794 0.006210 0.607013 -0.036583 6 H -0.041867 0.374506 0.005281 -0.004794 -0.036583 0.608897 7 C 0.346911 -0.043428 -0.044660 -0.036509 0.000634 -0.001580 8 H -0.053826 -0.002130 0.005020 -0.002154 -0.000237 0.003885 9 C -0.038262 -0.001179 -0.005188 0.000871 0.001690 0.000086 10 H 0.004763 -0.000107 0.000115 -0.000208 -0.000053 0.000008 11 H -0.011373 0.000190 0.006152 0.000181 0.000072 0.000016 12 C -0.043428 0.346911 -0.001580 0.000634 -0.036509 -0.044660 13 H -0.002130 -0.053826 0.003885 -0.000237 -0.002154 0.005020 14 C -0.001179 -0.038262 0.000086 0.001690 0.000871 -0.005188 15 H 0.000190 -0.011373 0.000016 0.000072 0.000181 0.006152 16 H -0.000107 0.004763 0.000008 -0.000053 -0.000208 0.000115 7 8 9 10 11 12 1 C 0.346911 -0.053826 -0.038262 0.004763 -0.011373 -0.043428 2 C -0.043428 -0.002130 -0.001179 -0.000107 0.000190 0.346911 3 H -0.044660 0.005020 -0.005188 0.000115 0.006152 -0.001580 4 H -0.036509 -0.002154 0.000871 -0.000208 0.000181 0.000634 5 H 0.000634 -0.000237 0.001690 -0.000053 0.000072 -0.036509 6 H -0.001580 0.003885 0.000086 0.000008 0.000016 -0.044660 7 C 4.860315 0.370680 0.648070 -0.026332 -0.040207 0.004863 8 H 0.370680 0.608975 -0.045471 -0.007377 0.005559 0.000059 9 C 0.648070 -0.045471 4.999663 0.365962 0.374885 -0.000072 10 H -0.026332 -0.007377 0.365962 0.581262 -0.041569 0.000002 11 H -0.040207 0.005559 0.374885 -0.041569 0.585071 -0.000004 12 C 0.004863 0.000059 -0.000072 0.000002 -0.000004 4.860315 13 H 0.000059 0.000004 0.000001 0.000000 -0.000001 0.370680 14 C -0.000072 0.000001 0.000000 0.000000 0.000000 0.648070 15 H -0.000004 -0.000001 0.000000 0.000000 0.000000 -0.040207 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026332 13 14 15 16 1 C -0.002130 -0.001179 0.000190 -0.000107 2 C -0.053826 -0.038262 -0.011373 0.004763 3 H 0.003885 0.000086 0.000016 0.000008 4 H -0.000237 0.001690 0.000072 -0.000053 5 H -0.002154 0.000871 0.000181 -0.000208 6 H 0.005020 -0.005188 0.006152 0.000115 7 C 0.000059 -0.000072 -0.000004 0.000002 8 H 0.000004 0.000001 -0.000001 0.000000 9 C 0.000001 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.370680 0.648070 -0.040207 -0.026332 13 H 0.608975 -0.045471 0.005559 -0.007377 14 C -0.045471 4.999663 0.374885 0.365962 15 H 0.005559 0.374885 0.585071 -0.041569 16 H -0.007377 0.365962 -0.041569 0.581262 Mulliken atomic charges: 1 1 C -0.296528 2 C -0.296528 3 H 0.130707 4 H 0.144044 5 H 0.144044 6 H 0.130707 7 C -0.038740 8 H 0.117012 9 C -0.301056 10 H 0.123534 11 H 0.121027 12 C -0.038740 13 H 0.117012 14 C -0.301056 15 H 0.121027 16 H 0.123534 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021778 2 C -0.021778 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.078271 8 H 0.000000 9 C -0.056494 10 H 0.000000 11 H 0.000000 12 C 0.078271 13 H 0.000000 14 C -0.056494 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 931.0185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5755 YY= -35.9649 ZZ= -40.7964 XY= -0.1132 XZ= -1.1551 YZ= -0.0697 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1299 YY= 2.4807 ZZ= -2.3508 XY= -0.1132 XZ= -1.1551 YZ= -0.0697 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= -1048.1547 YYYY= -100.6527 ZZZZ= -84.7536 XXXY= -7.5050 XXXZ= -28.4666 YYYX= -0.6565 YYYZ= -1.0123 ZZZX= 0.1719 ZZZY= -1.9663 XXYY= -188.8791 XXZZ= -217.9297 YYZZ= -33.4894 XXYZ= 1.6297 YYXZ= -0.3985 ZZXY= -0.8567 N-N= 2.110043127056D+02 E-N=-9.647483591087D+02 KE= 2.331491340842D+02 Symmetry AG KE= 1.181512957931D+02 Symmetry AU KE= 1.149978382911D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|18-Mar-2011|0||# opt rb3ly p/6-31g geom=connectivity||Title Card Required||0,1|C,0.5625575279,0.1 792380294,0.5058938927|C,-0.5625575279,-0.1792380294,-0.5058938927|H,0 .6698726062,1.2711607694,0.561622589|H,0.2447086286,-0.1586641293,1.50 36631567|H,-0.2447086286,0.1586641293,-1.5036631567|H,-0.6698726062,-1 .2711607694,-0.561622589|C,1.8857883956,-0.4474970075,0.1487444053|H,1 .8971739836,-1.538661002,0.1166222721|C,3.0068424334,0.2258928347,-0.1 353168463|H,3.9325043167,-0.2801152625,-0.393000246|H,3.0408617471,1.3 130099068,-0.1167453805|C,-1.8857883956,0.4474970075,-0.1487444053|H,- 1.8971739836,1.538661002,-0.1166222721|C,-3.0068424334,-0.2258928347,0 .1353168463|H,-3.0408617471,-1.3130099068,0.1167453805|H,-3.9325043167 ,0.2801152625,0.393000246||Version=IA32W-G03RevE.01|State=1-AG|HF=-234 .5596966|RMSD=3.922e-009|RMSF=6.969e-005|Thermal=0.|Dipole=0.,0.,0.|PG =CI [X(C6H10)]||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:59:29 2011.