Entering Link 1 = C:\G03W\l1.exe PID= 2828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=anti_2_opt_b3lyp_g31g %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/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//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=5,16=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; --------------------- Anti 2 Opt B3LYP 631g --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 3 D6 0 H 3 B9 2 A8 1 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 5 B13 4 A12 3 D11 0 H 6 B14 5 A13 4 D12 0 H 6 B15 5 A14 4 D13 0 Variables: B1 1.31617 B2 1.50882 B3 1.55314 B4 1.50882 B5 1.31617 B6 1.07336 B7 1.07466 B8 1.07694 B9 1.08474 B10 1.0855 B11 1.08474 B12 1.0855 B13 1.07694 B14 1.07336 B15 1.07466 A1 124.80126 A2 111.3436 A3 111.3436 A4 124.80126 A5 121.86073 A6 121.82404 A7 119.67809 A8 109.97712 A9 109.96399 A10 109.40831 A11 108.33093 A12 115.51198 A13 121.86073 A14 121.82404 D1 -114.65274 D2 180. D3 114.65274 D4 179.08484 D5 -1.16886 D6 -178.87942 D7 6.79072 D8 125.26788 D9 -58.22573 D10 58.96026 D11 -64.26849 D12 -179.08484 D13 1.16886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0747 estimate D2E/DX2 ! ! R4 R(2,3) 1.5088 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 1.5531 estimate D2E/DX2 ! ! R7 R(3,10) 1.0847 estimate D2E/DX2 ! ! R8 R(3,11) 1.0855 estimate D2E/DX2 ! ! R9 R(4,5) 1.5088 estimate D2E/DX2 ! ! R10 R(4,12) 1.0847 estimate D2E/DX2 ! ! R11 R(4,13) 1.0855 estimate D2E/DX2 ! ! R12 R(5,6) 1.3162 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8607 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.824 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3148 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.8013 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6781 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.512 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3436 estimate D2E/DX2 ! ! A8 A(2,3,10) 109.9771 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.964 estimate D2E/DX2 ! ! A10 A(4,3,10) 109.4083 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.3309 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.7306 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3436 estimate D2E/DX2 ! ! A14 A(3,4,12) 109.4083 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.3309 estimate D2E/DX2 ! ! A16 A(5,4,12) 109.9771 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.964 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.7306 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.8013 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.512 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6781 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8607 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.824 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3148 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.0848 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.2054 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.1689 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 179.9517 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -114.6527 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 6.7907 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 125.2679 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 64.2685 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -174.288 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -55.8109 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -58.2257 estimate D2E/DX2 ! ! D13 D(2,3,4,13) 58.9603 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 58.2257 estimate D2E/DX2 ! ! D15 D(10,3,4,12) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -62.814 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -58.9603 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 62.814 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 114.6527 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -64.2685 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -6.7907 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 174.288 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -125.2679 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 55.8109 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.0848 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 1.1689 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.2054 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9517 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.316171 3 6 0 1.238944 0.000000 2.177300 4 6 0 1.358732 -1.314766 2.995408 5 6 0 2.597676 -1.314766 3.856537 6 6 0 2.597676 -1.314766 5.172708 7 1 0 -0.911527 -0.014561 -0.566581 8 1 0 0.912916 0.018626 -0.566680 9 1 0 -0.935488 -0.018298 1.849392 10 1 0 2.121020 0.120546 1.557556 11 1 0 1.207055 0.833007 2.872557 12 1 0 0.476656 -1.435312 3.615151 13 1 0 1.390621 -2.147773 2.300150 14 1 0 3.533164 -1.296467 3.323316 15 1 0 3.509203 -1.300205 5.739289 16 1 0 1.684760 -1.333392 5.739388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316171 0.000000 3 C 2.505118 1.508816 0.000000 4 C 3.542207 2.528754 1.553145 0.000000 5 C 4.832122 3.863934 2.528754 1.508816 0.000000 6 C 5.935776 4.832122 3.542207 2.505118 1.316171 7 H 1.073363 2.091853 3.486204 4.419545 5.793877 8 H 1.074657 2.092580 2.763344 3.829511 4.917438 9 H 2.072612 1.076938 2.199093 2.873608 4.265290 10 H 2.634243 2.138112 1.084745 2.169935 2.751841 11 H 3.225286 2.138509 1.085496 2.156624 2.741345 12 H 3.918755 2.751841 2.169935 1.084745 2.138112 13 H 3.440559 2.741345 2.156624 1.085496 2.138509 14 H 5.020807 4.265290 2.873608 2.199093 1.076938 15 H 6.851604 5.793877 4.419545 3.486204 2.091853 16 H 6.128370 4.917438 3.829511 2.763344 2.092580 6 7 8 9 10 6 C 0.000000 7 H 6.851604 0.000000 8 H 6.128370 1.824745 0.000000 9 H 5.020807 2.416095 3.042263 0.000000 10 H 3.918755 3.704936 2.445871 3.073546 0.000000 11 H 3.440559 4.127279 3.546560 2.522316 1.752758 12 H 2.634243 4.629522 4.448817 2.668330 3.059137 13 H 3.225286 4.250721 3.624942 3.185691 2.496037 14 H 2.072612 6.043994 4.871061 4.875963 2.668330 15 H 1.073363 7.807672 6.945882 6.043994 4.629522 16 H 1.074657 6.945882 6.495398 4.871061 4.448817 11 12 13 14 15 11 H 0.000000 12 H 2.496037 0.000000 13 H 3.040789 1.752758 0.000000 14 H 3.185691 3.073546 2.522316 0.000000 15 H 4.250721 3.704936 4.127279 2.416095 0.000000 16 H 3.624942 2.445871 3.546560 3.042263 1.824745 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 -1.298838 0.657383 -2.586354 2 6 0 -1.298838 0.657383 -1.270183 3 6 0 -0.059894 0.657383 -0.409054 4 6 0 0.059894 -0.657383 0.409054 5 6 0 1.298838 -0.657383 1.270183 6 6 0 1.298838 -0.657383 2.586354 7 1 0 -2.210365 0.642822 -3.152935 8 1 0 -0.385922 0.676009 -3.153034 9 1 0 -2.234326 0.639084 -0.736962 10 1 0 0.822182 0.777929 -1.028798 11 1 0 -0.091783 1.490390 0.286203 12 1 0 -0.822182 -0.777929 1.028798 13 1 0 0.091783 -1.490390 -0.286203 14 1 0 2.234326 -0.639084 0.736962 15 1 0 2.210365 -0.642822 3.152935 16 1 0 0.385922 -0.676009 3.153034 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9011676 1.3639393 1.3467252 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 213.0950716892 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) (AU) (AG) (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) = -234.557108885 A.U. after 13 cycles Convg = 0.3732D-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 -- -10.17992 -10.17990 -10.17860 -10.17849 -10.16620 Alpha occ. eigenvalues -- -10.16620 -0.81460 -0.77662 -0.71651 -0.63462 Alpha occ. eigenvalues -- -0.56063 -0.55132 -0.48198 -0.46365 -0.44485 Alpha occ. eigenvalues -- -0.40529 -0.40443 -0.38290 -0.35186 -0.34134 Alpha occ. eigenvalues -- -0.32690 -0.26400 -0.24938 Alpha virt. eigenvalues -- 0.02316 0.03308 0.11040 0.11725 0.13204 Alpha virt. eigenvalues -- 0.15037 0.15612 0.16256 0.19146 0.19228 Alpha virt. eigenvalues -- 0.19729 0.20877 0.24108 0.29806 0.31773 Alpha virt. eigenvalues -- 0.37879 0.38372 0.50825 0.52695 0.54486 Alpha virt. eigenvalues -- 0.55116 0.57353 0.59552 0.62662 0.62795 Alpha virt. eigenvalues -- 0.66329 0.67507 0.70940 0.71514 0.73280 Alpha virt. eigenvalues -- 0.77173 0.80026 0.82142 0.86090 0.88069 Alpha virt. eigenvalues -- 0.91131 0.91508 0.95375 0.96587 0.97888 Alpha virt. eigenvalues -- 0.98280 1.00363 1.01664 1.03990 1.15609 Alpha virt. eigenvalues -- 1.23497 1.24698 1.37355 1.39238 1.43275 Alpha virt. eigenvalues -- 1.62231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985778 0.659979 -0.039183 -0.002066 -0.000057 -0.000001 2 C 0.659979 4.843953 0.350127 -0.046914 0.005389 -0.000057 3 C -0.039183 0.350127 5.131055 0.309677 -0.046914 -0.002066 4 C -0.002066 -0.046914 0.309677 5.131055 0.350127 -0.039183 5 C -0.000057 0.005389 -0.046914 0.350127 4.843953 0.659979 6 C -0.000001 -0.000057 -0.002066 -0.039183 0.659979 4.985778 7 H 0.367117 -0.026521 0.005279 -0.000118 0.000003 0.000000 8 H 0.377159 -0.040953 -0.012799 0.000235 -0.000009 0.000000 9 H -0.047341 0.372558 -0.054052 -0.001982 0.000042 0.000002 10 H -0.005625 -0.044617 0.376172 -0.041988 -0.001751 0.000081 11 H 0.001569 -0.035341 0.367640 -0.046209 0.000402 0.002115 12 H 0.000081 -0.001751 -0.041988 0.376172 -0.044617 -0.005625 13 H 0.002115 0.000402 -0.046209 0.367640 -0.035341 0.001569 14 H 0.000002 0.000042 -0.001982 -0.054052 0.372558 -0.047341 15 H 0.000000 0.000003 -0.000118 0.005279 -0.026521 0.367117 16 H 0.000000 -0.000009 0.000235 -0.012799 -0.040953 0.377159 7 8 9 10 11 12 1 C 0.367117 0.377159 -0.047341 -0.005625 0.001569 0.000081 2 C -0.026521 -0.040953 0.372558 -0.044617 -0.035341 -0.001751 3 C 0.005279 -0.012799 -0.054052 0.376172 0.367640 -0.041988 4 C -0.000118 0.000235 -0.001982 -0.041988 -0.046209 0.376172 5 C 0.000003 -0.000009 0.000042 -0.001751 0.000402 -0.044617 6 C 0.000000 0.000000 0.000002 0.000081 0.002115 -0.005625 7 H 0.584158 -0.043001 -0.008333 0.000117 -0.000234 0.000010 8 H -0.043001 0.586792 0.006135 0.006371 0.000213 0.000021 9 H -0.008333 0.006135 0.610766 0.005200 -0.002629 0.003855 10 H 0.000117 0.006371 0.005200 0.608117 -0.037013 0.005573 11 H -0.000234 0.000213 -0.002629 -0.037013 0.605518 -0.005058 12 H 0.000010 0.000021 0.003855 0.005573 -0.005058 0.608117 13 H -0.000073 0.000114 -0.000253 -0.005058 0.006436 -0.037013 14 H 0.000000 -0.000001 0.000004 0.003855 -0.000253 0.005200 15 H 0.000000 0.000000 0.000000 0.000010 -0.000073 0.000117 16 H 0.000000 0.000000 -0.000001 0.000021 0.000114 0.006371 13 14 15 16 1 C 0.002115 0.000002 0.000000 0.000000 2 C 0.000402 0.000042 0.000003 -0.000009 3 C -0.046209 -0.001982 -0.000118 0.000235 4 C 0.367640 -0.054052 0.005279 -0.012799 5 C -0.035341 0.372558 -0.026521 -0.040953 6 C 0.001569 -0.047341 0.367117 0.377159 7 H -0.000073 0.000000 0.000000 0.000000 8 H 0.000114 -0.000001 0.000000 0.000000 9 H -0.000253 0.000004 0.000000 -0.000001 10 H -0.005058 0.003855 0.000010 0.000021 11 H 0.006436 -0.000253 -0.000073 0.000114 12 H -0.037013 0.005200 0.000117 0.006371 13 H 0.605518 -0.002629 -0.000234 0.000213 14 H -0.002629 0.610766 -0.008333 0.006135 15 H -0.000234 -0.008333 0.584158 -0.043001 16 H 0.000213 0.006135 -0.043001 0.586792 Mulliken atomic charges: 1 1 C -0.299527 2 C -0.036290 3 C -0.294873 4 C -0.294873 5 C -0.036290 6 C -0.299527 7 H 0.121598 8 H 0.119721 9 H 0.116030 10 H 0.130537 11 H 0.142803 12 H 0.130537 13 H 0.142803 14 H 0.116030 15 H 0.121598 16 H 0.119721 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058208 2 C 0.079741 3 C -0.021533 4 C -0.021533 5 C 0.079741 6 C -0.058208 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.6120 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= -36.3455 YY= -41.0174 ZZ= -37.6518 XY= 0.1302 XZ= -0.9846 YZ= 0.5486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9927 YY= -2.6791 ZZ= 0.6864 XY= 0.1302 XZ= -0.9846 YZ= 0.5486 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= -319.9072 YYYY= -166.7205 ZZZZ= -720.9834 XXXY= 61.0317 XXXZ= -181.5712 YYYX= 73.1929 YYYZ= 123.4875 ZZZX= -186.0343 ZZZY= 103.7541 XXYY= -89.5333 XXZZ= -169.6808 YYZZ= -167.1577 XXYZ= 34.4470 YYXZ= -74.6616 ZZXY= 21.9331 N-N= 2.130950716892D+02 E-N=-9.691990089375D+02 KE= 2.334760988741D+02 Symmetry AG KE= 1.183173999625D+02 Symmetry AU KE= 1.151586989116D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001497393 0.000176784 -0.017913676 2 6 0.009690313 0.001664292 0.021032954 3 6 -0.010519208 -0.008819326 -0.002195665 4 6 0.010519208 0.008819326 0.002195665 5 6 -0.009690313 -0.001664292 -0.021032954 6 6 0.001497393 -0.000176784 0.017913676 7 1 -0.007531299 -0.000200429 -0.005620181 8 1 0.007806619 0.000214081 -0.005367891 9 1 -0.008671578 -0.000327799 0.005313736 10 1 0.007064086 0.001697419 -0.004736541 11 1 0.000731948 0.006942252 0.005641089 12 1 -0.007064086 -0.001697419 0.004736541 13 1 -0.000731948 -0.006942252 -0.005641089 14 1 0.008671578 0.000327799 -0.005313736 15 1 0.007531299 0.000200429 0.005620181 16 1 -0.007806619 -0.000214081 0.005367891 ------------------------------------------------------------------- Cartesian Forces: Max 0.021032954 RMS 0.007887082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028905566 RMS 0.006192123 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21958 0.21958 Eigenvalues --- 0.22000 0.22000 0.27386 0.31470 0.31470 Eigenvalues --- 0.35338 0.35338 0.35427 0.35427 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36808 0.36808 Eigenvalues --- 0.62895 0.628951000.000001000.000001000.00000 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=-5.37395544D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03045164 RMS(Int)= 0.00010325 Iteration 2 RMS(Cart)= 0.00010206 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48720 0.02891 0.00000 0.04557 0.04557 2.53277 R2 2.02836 0.00936 0.00000 0.02507 0.02507 2.05343 R3 2.03081 0.00947 0.00000 0.02546 0.02546 2.05627 R4 2.85125 0.00162 0.00000 0.00506 0.00506 2.85631 R5 2.03512 0.01017 0.00000 0.02755 0.02755 2.06267 R6 2.93502 0.00340 0.00000 0.01217 0.01217 2.94719 R7 2.04987 0.00864 0.00000 0.02403 0.02403 2.07390 R8 2.05129 0.00892 0.00000 0.02486 0.02486 2.07615 R9 2.85125 0.00162 0.00000 0.00506 0.00506 2.85631 R10 2.04987 0.00864 0.00000 0.02403 0.02403 2.07390 R11 2.05129 0.00892 0.00000 0.02486 0.02486 2.07615 R12 2.48720 0.02891 0.00000 0.04557 0.04557 2.53277 R13 2.03512 0.01017 0.00000 0.02755 0.02755 2.06267 R14 2.02836 0.00936 0.00000 0.02507 0.02507 2.05343 R15 2.03081 0.00947 0.00000 0.02546 0.02546 2.05627 A1 2.12687 0.00078 0.00000 0.00473 0.00473 2.13160 A2 2.12623 0.00006 0.00000 0.00035 0.00035 2.12658 A3 2.03008 -0.00084 0.00000 -0.00508 -0.00508 2.02500 A4 2.17819 0.00175 0.00000 0.00776 0.00776 2.18595 A5 2.08878 -0.00054 0.00000 -0.00188 -0.00188 2.08689 A6 2.01606 -0.00120 0.00000 -0.00588 -0.00588 2.01019 A7 1.94331 0.00345 0.00000 0.01830 0.01826 1.96157 A8 1.91946 -0.00123 0.00000 -0.00405 -0.00410 1.91536 A9 1.91923 -0.00052 0.00000 0.00095 0.00095 1.92018 A10 1.90954 -0.00050 0.00000 0.00015 0.00012 1.90965 A11 1.89073 -0.00127 0.00000 -0.00602 -0.00607 1.88467 A12 1.88025 -0.00004 0.00000 -0.01030 -0.01032 1.86993 A13 1.94331 0.00345 0.00000 0.01830 0.01826 1.96157 A14 1.90954 -0.00050 0.00000 0.00015 0.00012 1.90965 A15 1.89073 -0.00127 0.00000 -0.00602 -0.00607 1.88467 A16 1.91946 -0.00123 0.00000 -0.00405 -0.00410 1.91536 A17 1.91923 -0.00052 0.00000 0.00095 0.00095 1.92018 A18 1.88025 -0.00004 0.00000 -0.01030 -0.01032 1.86993 A19 2.17819 0.00175 0.00000 0.00776 0.00776 2.18595 A20 2.01606 -0.00120 0.00000 -0.00588 -0.00588 2.01019 A21 2.08878 -0.00054 0.00000 -0.00188 -0.00188 2.08689 A22 2.12687 0.00078 0.00000 0.00473 0.00473 2.13160 A23 2.12623 0.00006 0.00000 0.00035 0.00035 2.12658 A24 2.03008 -0.00084 0.00000 -0.00508 -0.00508 2.02500 D1 3.12562 -0.00007 0.00000 -0.00183 -0.00183 3.12379 D2 0.00359 -0.00007 0.00000 -0.00186 -0.00186 0.00173 D3 -0.02040 -0.00004 0.00000 -0.00114 -0.00114 -0.02154 D4 3.14075 -0.00004 0.00000 -0.00117 -0.00117 3.13958 D5 -2.00107 -0.00031 0.00000 -0.01240 -0.01238 -2.01344 D6 0.11852 0.00052 0.00000 -0.00279 -0.00279 0.11573 D7 2.18634 -0.00060 0.00000 -0.01731 -0.01732 2.16901 D8 1.12170 -0.00030 0.00000 -0.01233 -0.01231 1.10938 D9 -3.04190 0.00052 0.00000 -0.00273 -0.00273 -3.04463 D10 -0.97408 -0.00059 0.00000 -0.01725 -0.01726 -0.99135 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.01623 0.00038 0.00000 0.00702 0.00705 -1.00918 D13 1.02905 -0.00067 0.00000 -0.00862 -0.00858 1.02047 D14 1.01623 -0.00038 0.00000 -0.00702 -0.00705 1.00918 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.09631 -0.00104 0.00000 -0.01564 -0.01563 -1.11195 D17 -1.02905 0.00067 0.00000 0.00862 0.00858 -1.02047 D18 1.09631 0.00104 0.00000 0.01564 0.01563 1.11195 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.00107 0.00031 0.00000 0.01240 0.01238 2.01344 D21 -1.12170 0.00030 0.00000 0.01233 0.01231 -1.10938 D22 -0.11852 -0.00052 0.00000 0.00279 0.00279 -0.11573 D23 3.04190 -0.00052 0.00000 0.00273 0.00273 3.04463 D24 -2.18634 0.00060 0.00000 0.01731 0.01732 -2.16901 D25 0.97408 0.00059 0.00000 0.01725 0.01726 0.99135 D26 -3.12562 0.00007 0.00000 0.00183 0.00183 -3.12379 D27 0.02040 0.00004 0.00000 0.00114 0.00114 0.02154 D28 -0.00359 0.00007 0.00000 0.00186 0.00186 -0.00173 D29 -3.14075 0.00004 0.00000 0.00117 0.00117 -3.13958 Item Value Threshold Converged? Maximum Force 0.028906 0.000450 NO RMS Force 0.006192 0.000300 NO Maximum Displacement 0.094942 0.001800 NO RMS Displacement 0.030440 0.001200 NO Predicted change in Energy=-2.726561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015508 0.011999 -0.037596 2 6 0 -0.007706 0.002618 1.302634 3 6 0 1.231759 -0.002945 2.167679 4 6 0 1.365917 -1.311820 3.005028 5 6 0 2.605382 -1.317384 3.870074 6 6 0 2.613184 -1.326765 5.210304 7 1 0 -0.938893 -0.000739 -0.610276 8 1 0 0.905265 0.036332 -0.616921 9 1 0 -0.953715 -0.020104 1.846654 10 1 0 2.122934 0.121087 1.539316 11 1 0 1.207105 0.845190 2.865598 12 1 0 0.474742 -1.435853 3.633391 13 1 0 1.390571 -2.159956 2.307110 14 1 0 3.551391 -1.294662 3.326054 15 1 0 3.536569 -1.314027 5.782984 16 1 0 1.692411 -1.351098 5.789629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340285 0.000000 3 C 2.533602 1.511492 0.000000 4 C 3.594217 2.552006 1.559585 0.000000 5 C 4.889397 3.893891 2.552006 1.511492 0.000000 6 C 6.020196 4.889397 3.594217 2.533602 1.340285 7 H 1.086631 2.127521 3.525447 4.483471 5.862506 8 H 1.088133 2.125875 2.803951 3.892073 4.985586 9 H 2.105151 1.091517 2.208993 2.896732 4.294687 10 H 2.659226 2.147016 1.097459 2.185088 2.781076 11 H 3.258454 2.151406 1.098650 2.167339 2.764214 12 H 3.976527 2.781076 2.185088 1.097459 2.147016 13 H 3.491717 2.764214 2.167339 1.098650 2.151406 14 H 5.073881 4.294687 2.896732 2.208993 1.091517 15 H 6.946564 5.862506 4.483471 3.525447 2.127521 16 H 6.223469 4.985586 3.892073 2.803951 2.125875 6 7 8 9 10 6 C 0.000000 7 H 6.946564 0.000000 8 H 6.223469 1.844543 0.000000 9 H 5.073881 2.457051 3.086778 0.000000 10 H 3.976527 3.743044 2.477753 3.095183 0.000000 11 H 3.491717 4.171643 3.587938 2.540890 1.766944 12 H 2.659226 4.697513 4.518610 2.690217 3.086381 13 H 3.258454 4.312745 3.689059 3.207283 2.515754 14 H 2.105151 6.109958 4.931590 4.910103 2.690217 15 H 1.086631 7.913803 7.050250 6.109958 4.697513 16 H 1.088133 7.050250 6.602155 4.931590 4.518610 11 12 13 14 15 11 H 0.000000 12 H 2.515754 0.000000 13 H 3.062103 1.766944 0.000000 14 H 3.207283 3.095183 2.540890 0.000000 15 H 4.312745 3.743044 4.171643 2.457051 0.000000 16 H 3.689059 2.477753 3.587938 3.086778 1.844543 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 -1.314346 0.669382 -2.623950 2 6 0 -1.306544 0.660001 -1.283720 3 6 0 -0.067079 0.654437 -0.418674 4 6 0 0.067079 -0.654437 0.418674 5 6 0 1.306544 -0.660001 1.283720 6 6 0 1.314346 -0.669382 2.623950 7 1 0 -2.237731 0.656644 -3.196630 8 1 0 -0.393573 0.693715 -3.203275 9 1 0 -2.252553 0.637279 -0.739700 10 1 0 0.824096 0.778470 -1.047037 11 1 0 -0.091733 1.502573 0.279244 12 1 0 -0.824096 -0.778470 1.047037 13 1 0 0.091733 -1.502573 -0.279244 14 1 0 2.252553 -0.637279 0.739700 15 1 0 2.237731 -0.656644 3.196630 16 1 0 0.393573 -0.693715 3.203275 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8145715 1.3311100 1.3132825 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 210.8360459354 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) = -234.559606249 A.U. after 11 cycles Convg = 0.2377D-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 -0.000297757 0.000118272 0.001905598 2 6 0.001836156 -0.000141264 -0.000493377 3 6 -0.002071744 -0.002036519 -0.001145043 4 6 0.002071744 0.002036519 0.001145043 5 6 -0.001836156 0.000141264 0.000493377 6 6 0.000297757 -0.000118272 -0.001905598 7 1 0.000110112 0.000164925 0.000569628 8 1 0.000078460 -0.000081826 0.000477687 9 1 -0.000418231 -0.000203593 -0.000707191 10 1 0.000623698 0.000203403 0.000044354 11 1 0.000234345 0.000674242 0.000063674 12 1 -0.000623698 -0.000203403 -0.000044354 13 1 -0.000234345 -0.000674242 -0.000063674 14 1 0.000418231 0.000203593 0.000707191 15 1 -0.000110112 -0.000164925 -0.000569628 16 1 -0.000078460 0.000081826 -0.000477687 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071744 RMS 0.000898765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002948110 RMS 0.000718004 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= 1.21D-01 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00230 0.00648 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04079 Eigenvalues --- 0.04080 0.05389 0.05421 0.09264 0.09264 Eigenvalues --- 0.12798 0.12815 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16071 0.21938 0.21957 Eigenvalues --- 0.22000 0.22092 0.27499 0.31200 0.31470 Eigenvalues --- 0.34755 0.35338 0.35389 0.35427 0.36360 Eigenvalues --- 0.36367 0.36648 0.36680 0.36808 0.37130 Eigenvalues --- 0.62895 0.681071000.000001000.000001000.00000 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=-1.00875497D-04. Quartic linear search produced a step of -0.05243. Iteration 1 RMS(Cart)= 0.00863226 RMS(Int)= 0.00002937 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53277 -0.00295 -0.00239 -0.00134 -0.00373 2.52905 R2 2.05343 -0.00040 -0.00131 0.00067 -0.00065 2.05279 R3 2.05627 -0.00019 -0.00134 0.00123 -0.00011 2.05617 R4 2.85631 -0.00208 -0.00027 -0.00593 -0.00619 2.85011 R5 2.06267 0.00001 -0.00144 0.00189 0.00044 2.06311 R6 2.94719 -0.00148 -0.00064 -0.00430 -0.00494 2.94225 R7 2.07390 0.00051 -0.00126 0.00297 0.00171 2.07561 R8 2.07615 0.00055 -0.00130 0.00316 0.00186 2.07800 R9 2.85631 -0.00208 -0.00027 -0.00593 -0.00619 2.85011 R10 2.07390 0.00051 -0.00126 0.00297 0.00171 2.07561 R11 2.07615 0.00055 -0.00130 0.00316 0.00186 2.07800 R12 2.53277 -0.00295 -0.00239 -0.00134 -0.00373 2.52905 R13 2.06267 0.00001 -0.00144 0.00189 0.00044 2.06311 R14 2.05343 -0.00040 -0.00131 0.00067 -0.00065 2.05279 R15 2.05627 -0.00019 -0.00134 0.00123 -0.00011 2.05617 A1 2.13160 -0.00027 -0.00025 -0.00130 -0.00155 2.13005 A2 2.12658 -0.00032 -0.00002 -0.00189 -0.00191 2.12467 A3 2.02500 0.00059 0.00027 0.00319 0.00345 2.02845 A4 2.18595 -0.00039 -0.00041 -0.00117 -0.00158 2.18438 A5 2.08689 -0.00065 0.00010 -0.00426 -0.00416 2.08273 A6 2.01019 0.00104 0.00031 0.00549 0.00580 2.01598 A7 1.96157 -0.00004 -0.00096 0.00178 0.00083 1.96240 A8 1.91536 0.00025 0.00021 0.00252 0.00274 1.91811 A9 1.92018 -0.00010 -0.00005 -0.00084 -0.00088 1.91930 A10 1.90965 -0.00008 -0.00001 -0.00007 -0.00008 1.90957 A11 1.88467 0.00018 0.00032 0.00051 0.00083 1.88550 A12 1.86993 -0.00023 0.00054 -0.00425 -0.00371 1.86622 A13 1.96157 -0.00004 -0.00096 0.00178 0.00083 1.96240 A14 1.90965 -0.00008 -0.00001 -0.00007 -0.00008 1.90957 A15 1.88467 0.00018 0.00032 0.00051 0.00083 1.88550 A16 1.91536 0.00025 0.00021 0.00252 0.00274 1.91811 A17 1.92018 -0.00010 -0.00005 -0.00084 -0.00088 1.91930 A18 1.86993 -0.00023 0.00054 -0.00425 -0.00371 1.86622 A19 2.18595 -0.00039 -0.00041 -0.00117 -0.00158 2.18438 A20 2.01019 0.00104 0.00031 0.00549 0.00580 2.01598 A21 2.08689 -0.00065 0.00010 -0.00426 -0.00416 2.08273 A22 2.13160 -0.00027 -0.00025 -0.00130 -0.00155 2.13005 A23 2.12658 -0.00032 -0.00002 -0.00189 -0.00191 2.12467 A24 2.02500 0.00059 0.00027 0.00319 0.00345 2.02845 D1 3.12379 0.00019 0.00010 0.00639 0.00648 3.13027 D2 0.00173 0.00011 0.00010 0.00220 0.00230 0.00402 D3 -0.02154 0.00011 0.00006 0.00414 0.00420 -0.01734 D4 3.13958 0.00003 0.00006 -0.00005 0.00002 3.13960 D5 -2.01344 -0.00012 0.00065 -0.01842 -0.01778 -2.03122 D6 0.11573 -0.00007 0.00015 -0.01550 -0.01536 0.10037 D7 2.16901 -0.00026 0.00091 -0.01968 -0.01877 2.15024 D8 1.10938 -0.00005 0.00065 -0.01449 -0.01384 1.09554 D9 -3.04463 0.00000 0.00014 -0.01157 -0.01142 -3.05605 D10 -0.99135 -0.00019 0.00091 -0.01574 -0.01483 -1.00618 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00918 0.00024 -0.00037 0.00438 0.00400 -1.00518 D13 1.02047 0.00002 0.00045 -0.00043 0.00002 1.02048 D14 1.00918 -0.00024 0.00037 -0.00438 -0.00400 1.00518 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.11195 -0.00022 0.00082 -0.00481 -0.00399 -1.11593 D17 -1.02047 -0.00002 -0.00045 0.00043 -0.00002 -1.02048 D18 1.11195 0.00022 -0.00082 0.00481 0.00399 1.11593 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.01344 0.00012 -0.00065 0.01842 0.01778 2.03122 D21 -1.10938 0.00005 -0.00065 0.01449 0.01384 -1.09554 D22 -0.11573 0.00007 -0.00015 0.01550 0.01536 -0.10037 D23 3.04463 0.00000 -0.00014 0.01157 0.01142 3.05605 D24 -2.16901 0.00026 -0.00091 0.01968 0.01877 -2.15024 D25 0.99135 0.00019 -0.00091 0.01574 0.01483 1.00618 D26 -3.12379 -0.00019 -0.00010 -0.00639 -0.00648 -3.13027 D27 0.02154 -0.00011 -0.00006 -0.00414 -0.00420 0.01734 D28 -0.00173 -0.00011 -0.00010 -0.00220 -0.00230 -0.00402 D29 -3.13958 -0.00003 -0.00006 0.00005 -0.00002 -3.13960 Item Value Threshold Converged? Maximum Force 0.002948 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.024778 0.001800 NO RMS Displacement 0.008637 0.001200 NO Predicted change in Energy=-6.023001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014705 0.014138 -0.035441 2 6 0 -0.006070 -0.004310 1.302718 3 6 0 1.232581 -0.007307 2.163210 4 6 0 1.365095 -1.307459 3.009497 5 6 0 2.603746 -1.310456 3.869989 6 6 0 2.612381 -1.328904 5.208148 7 1 0 -0.939040 0.004955 -0.606003 8 1 0 0.906705 0.044809 -0.613345 9 1 0 -0.954142 -0.033216 1.843311 10 1 0 2.125100 0.111311 1.534130 11 1 0 1.211905 0.847916 2.854121 12 1 0 0.472576 -1.426076 3.638578 13 1 0 1.385771 -2.162682 2.318586 14 1 0 3.551818 -1.281550 3.329396 15 1 0 3.536716 -1.319721 5.778711 16 1 0 1.690971 -1.359574 5.786053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338314 0.000000 3 C 2.527894 1.508214 0.000000 4 C 3.594734 2.547820 1.556971 0.000000 5 C 4.884999 3.886905 2.547820 1.508214 0.000000 6 C 6.016691 4.884999 3.594734 2.527894 1.338314 7 H 1.086288 2.124556 3.519181 4.483672 5.857998 8 H 1.088077 2.122939 2.796099 3.894064 4.981664 9 H 2.101070 1.091750 2.210150 2.891807 4.289211 10 H 2.655515 2.146812 1.098364 2.183397 2.776105 11 H 3.247973 2.148628 1.099633 2.166392 2.761843 12 H 3.976188 2.776105 2.183397 1.098364 2.146812 13 H 3.498760 2.761843 2.166392 1.099633 2.148628 14 H 5.071590 4.289211 2.891807 2.210150 1.091750 15 H 6.942343 5.857998 4.483672 3.519181 2.124556 16 H 6.219823 4.981664 3.894064 2.796099 2.122939 6 7 8 9 10 6 C 0.000000 7 H 6.942343 0.000000 8 H 6.219823 1.846190 0.000000 9 H 5.071590 2.449659 3.082856 0.000000 10 H 3.976188 3.739042 2.469931 3.098098 0.000000 11 H 3.498760 4.160482 3.572317 2.547527 1.766038 12 H 2.655515 4.696486 4.520046 2.683015 3.085951 13 H 3.247973 4.319331 3.701181 3.199329 2.516550 14 H 2.101070 6.108214 4.929611 4.906167 2.683015 15 H 1.086288 7.908966 7.045373 6.108214 4.696486 16 H 1.088077 7.045373 6.598459 4.929611 4.520046 11 12 13 14 15 11 H 0.000000 12 H 2.516550 0.000000 13 H 3.062798 1.766038 0.000000 14 H 3.199329 3.098098 2.547527 0.000000 15 H 4.319331 3.739042 4.160482 2.449659 0.000000 16 H 3.701181 2.469931 3.572317 3.082856 1.846190 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 -1.313543 0.671521 -2.621794 2 6 0 -1.304908 0.653073 -1.283635 3 6 0 -0.066257 0.650076 -0.423143 4 6 0 0.066257 -0.650076 0.423143 5 6 0 1.304908 -0.653073 1.283635 6 6 0 1.313543 -0.671521 2.621794 7 1 0 -2.237878 0.662338 -3.192357 8 1 0 -0.392133 0.702191 -3.199699 9 1 0 -2.252980 0.624167 -0.743042 10 1 0 0.826262 0.768693 -1.052224 11 1 0 -0.086933 1.505299 0.267767 12 1 0 -0.826262 -0.768693 1.052224 13 1 0 0.086933 -1.505299 -0.267767 14 1 0 2.252980 -0.624167 0.743042 15 1 0 2.237878 -0.662338 3.192357 16 1 0 0.392133 -0.702191 3.199699 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9358121 1.3335699 1.3149104 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 211.0736322231 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) = -234.559681190 A.U. after 10 cycles Convg = 0.7696D-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 -0.000190030 0.000213235 -0.000140885 2 6 0.000508145 0.000116270 0.000137523 3 6 -0.000789068 -0.000810852 -0.000201993 4 6 0.000789068 0.000810852 0.000201993 5 6 -0.000508145 -0.000116270 -0.000137523 6 6 0.000190030 -0.000213235 0.000140885 7 1 0.000119710 0.000008090 0.000155158 8 1 -0.000094377 -0.000064774 0.000149947 9 1 0.000024038 -0.000170032 -0.000195494 10 1 0.000006038 0.000070291 0.000046035 11 1 0.000191638 0.000221531 -0.000038754 12 1 -0.000006038 -0.000070291 -0.000046035 13 1 -0.000191638 -0.000221531 0.000038754 14 1 -0.000024038 0.000170032 0.000195494 15 1 -0.000119710 -0.000008090 -0.000155158 16 1 0.000094377 0.000064774 -0.000149947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810852 RMS 0.000284981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368112 RMS 0.000139284 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= 1.24D+00 RLast= 5.85D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00230 0.00490 0.00649 0.01712 0.01714 Eigenvalues --- 0.03158 0.03198 0.03198 0.03220 0.04065 Eigenvalues --- 0.04084 0.05114 0.05416 0.09263 0.09278 Eigenvalues --- 0.12809 0.12915 0.15497 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21795 0.21950 Eigenvalues --- 0.22000 0.22633 0.27488 0.31298 0.31470 Eigenvalues --- 0.34892 0.35338 0.35427 0.35500 0.36367 Eigenvalues --- 0.36380 0.36648 0.36675 0.36808 0.36839 Eigenvalues --- 0.62895 0.698731000.000001000.000001000.00000 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=-2.29316515D-05. Quartic linear search produced a step of 0.36004. Iteration 1 RMS(Cart)= 0.01135301 RMS(Int)= 0.00004596 Iteration 2 RMS(Cart)= 0.00006380 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52905 -0.00016 -0.00134 0.00070 -0.00064 2.52841 R2 2.05279 -0.00018 -0.00023 -0.00038 -0.00062 2.05217 R3 2.05617 -0.00016 -0.00004 -0.00038 -0.00042 2.05574 R4 2.85011 -0.00037 -0.00223 -0.00045 -0.00268 2.84744 R5 2.06311 -0.00012 0.00016 -0.00031 -0.00015 2.06296 R6 2.94225 -0.00027 -0.00178 -0.00039 -0.00216 2.94008 R7 2.07561 -0.00001 0.00062 -0.00018 0.00044 2.07605 R8 2.07800 0.00014 0.00067 0.00041 0.00108 2.07908 R9 2.85011 -0.00037 -0.00223 -0.00045 -0.00268 2.84744 R10 2.07561 -0.00001 0.00062 -0.00018 0.00044 2.07605 R11 2.07800 0.00014 0.00067 0.00041 0.00108 2.07908 R12 2.52905 -0.00016 -0.00134 0.00070 -0.00064 2.52841 R13 2.06311 -0.00012 0.00016 -0.00031 -0.00015 2.06296 R14 2.05279 -0.00018 -0.00023 -0.00038 -0.00062 2.05217 R15 2.05617 -0.00016 -0.00004 -0.00038 -0.00042 2.05574 A1 2.13005 -0.00004 -0.00056 -0.00002 -0.00057 2.12948 A2 2.12467 -0.00006 -0.00069 -0.00016 -0.00085 2.12382 A3 2.02845 0.00010 0.00124 0.00019 0.00143 2.02988 A4 2.18438 0.00014 -0.00057 0.00125 0.00068 2.18506 A5 2.08273 -0.00023 -0.00150 -0.00109 -0.00259 2.08015 A6 2.01598 0.00009 0.00209 -0.00016 0.00192 2.01791 A7 1.96240 0.00035 0.00030 0.00287 0.00316 1.96556 A8 1.91811 -0.00013 0.00099 -0.00123 -0.00024 1.91786 A9 1.91930 -0.00007 -0.00032 0.00034 0.00002 1.91932 A10 1.90957 -0.00004 -0.00003 0.00019 0.00016 1.90973 A11 1.88550 -0.00007 0.00030 -0.00019 0.00011 1.88561 A12 1.86622 -0.00006 -0.00134 -0.00222 -0.00355 1.86267 A13 1.96240 0.00035 0.00030 0.00287 0.00316 1.96556 A14 1.90957 -0.00004 -0.00003 0.00019 0.00016 1.90973 A15 1.88550 -0.00007 0.00030 -0.00019 0.00011 1.88561 A16 1.91811 -0.00013 0.00099 -0.00123 -0.00024 1.91786 A17 1.91930 -0.00007 -0.00032 0.00034 0.00002 1.91932 A18 1.86622 -0.00006 -0.00134 -0.00222 -0.00355 1.86267 A19 2.18438 0.00014 -0.00057 0.00125 0.00068 2.18506 A20 2.01598 0.00009 0.00209 -0.00016 0.00192 2.01791 A21 2.08273 -0.00023 -0.00150 -0.00109 -0.00259 2.08015 A22 2.13005 -0.00004 -0.00056 -0.00002 -0.00057 2.12948 A23 2.12467 -0.00006 -0.00069 -0.00016 -0.00085 2.12382 A24 2.02845 0.00010 0.00124 0.00019 0.00143 2.02988 D1 3.13027 0.00001 0.00233 -0.00050 0.00183 3.13210 D2 0.00402 0.00001 0.00083 -0.00029 0.00054 0.00456 D3 -0.01734 0.00006 0.00151 0.00186 0.00336 -0.01398 D4 3.13960 0.00005 0.00001 0.00206 0.00207 -3.14151 D5 -2.03122 -0.00009 -0.00640 -0.01495 -0.02135 -2.05257 D6 0.10037 0.00001 -0.00553 -0.01361 -0.01914 0.08123 D7 2.15024 -0.00019 -0.00676 -0.01684 -0.02361 2.12663 D8 1.09554 -0.00009 -0.00498 -0.01515 -0.02013 1.07541 D9 -3.05605 0.00001 -0.00411 -0.01382 -0.01793 -3.07398 D10 -1.00618 -0.00018 -0.00534 -0.01705 -0.02239 -1.02857 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00518 0.00005 0.00144 0.00052 0.00196 -1.00322 D13 1.02048 -0.00009 0.00001 -0.00212 -0.00212 1.01837 D14 1.00518 -0.00005 -0.00144 -0.00052 -0.00196 1.00322 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11593 -0.00013 -0.00144 -0.00264 -0.00408 -1.12001 D17 -1.02048 0.00009 -0.00001 0.00212 0.00212 -1.01837 D18 1.11593 0.00013 0.00144 0.00264 0.00408 1.12001 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.03122 0.00009 0.00640 0.01495 0.02135 2.05257 D21 -1.09554 0.00009 0.00498 0.01515 0.02013 -1.07541 D22 -0.10037 -0.00001 0.00553 0.01361 0.01914 -0.08123 D23 3.05605 -0.00001 0.00411 0.01382 0.01793 3.07398 D24 -2.15024 0.00019 0.00676 0.01684 0.02361 -2.12663 D25 1.00618 0.00018 0.00534 0.01705 0.02239 1.02857 D26 -3.13027 -0.00001 -0.00233 0.00050 -0.00183 -3.13210 D27 0.01734 -0.00006 -0.00151 -0.00186 -0.00336 0.01398 D28 -0.00402 -0.00001 -0.00083 0.00029 -0.00054 -0.00456 D29 -3.13960 -0.00005 -0.00001 -0.00206 -0.00207 3.14151 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.030709 0.001800 NO RMS Displacement 0.011347 0.001200 NO Predicted change in Energy=-1.738759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016334 0.019941 -0.038881 2 6 0 -0.005146 -0.010251 1.298706 3 6 0 1.233304 -0.012004 2.157007 4 6 0 1.364372 -1.302762 3.015701 5 6 0 2.602822 -1.304515 3.874002 6 6 0 2.614010 -1.334707 5.211589 7 1 0 -0.941703 0.010845 -0.607145 8 1 0 0.904184 0.059184 -0.617268 9 1 0 -0.953375 -0.049466 1.838216 10 1 0 2.125579 0.098942 1.525777 11 1 0 1.218851 0.851014 2.839238 12 1 0 0.472097 -1.413708 3.646930 13 1 0 1.378825 -2.165780 2.333469 14 1 0 3.551051 -1.265300 3.334492 15 1 0 3.539379 -1.325610 5.779853 16 1 0 1.693492 -1.373950 5.789976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337974 0.000000 3 C 2.526765 1.506798 0.000000 4 C 3.603660 2.548379 1.555825 0.000000 5 C 4.891300 3.886999 2.548379 1.506798 0.000000 6 C 6.026709 4.891300 3.603660 2.526765 1.337974 7 H 1.085962 2.123641 3.517345 4.490942 5.862977 8 H 1.087853 2.121947 2.794636 3.907063 4.991648 9 H 2.099132 1.091672 2.210112 2.886031 4.285570 10 H 2.653712 2.145570 1.098596 2.182678 2.776979 11 H 3.240361 2.147833 1.100204 2.165888 2.762683 12 H 3.984861 2.776979 2.182678 1.098596 2.145570 13 H 3.514526 2.762683 2.165888 1.100204 2.147833 14 H 5.075207 4.285570 2.886031 2.210112 1.091672 15 H 6.950631 5.862977 4.490942 3.517345 2.123641 16 H 6.232336 4.991648 3.907063 2.794636 2.121947 6 7 8 9 10 6 C 0.000000 7 H 6.950631 0.000000 8 H 6.232336 1.846547 0.000000 9 H 5.075207 2.446132 3.080865 0.000000 10 H 3.984861 3.737023 2.466988 3.098322 0.000000 11 H 3.514526 4.153485 3.559979 2.555676 1.764355 12 H 2.653712 4.703758 4.532053 2.676673 3.085677 13 H 3.240361 4.332408 3.725937 3.187980 2.517732 14 H 2.099132 6.111455 4.937264 4.899689 2.676673 15 H 1.085962 7.915804 7.055854 6.111455 4.703758 16 H 1.087853 7.055854 6.612841 4.937264 4.532053 11 12 13 14 15 11 H 0.000000 12 H 2.517732 0.000000 13 H 3.063077 1.764355 0.000000 14 H 3.187980 3.098322 2.555676 0.000000 15 H 4.332408 3.737023 4.153485 2.446132 0.000000 16 H 3.725937 2.466988 3.559979 3.080865 1.846547 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 -1.315172 0.677324 -2.625235 2 6 0 -1.303984 0.647132 -1.287648 3 6 0 -0.065534 0.645379 -0.429347 4 6 0 0.065534 -0.645379 0.429347 5 6 0 1.303984 -0.647132 1.287648 6 6 0 1.315172 -0.677324 2.625235 7 1 0 -2.240541 0.668227 -3.193499 8 1 0 -0.394654 0.716567 -3.203622 9 1 0 -2.252213 0.607917 -0.748138 10 1 0 0.826741 0.756325 -1.060577 11 1 0 -0.079987 1.508397 0.252884 12 1 0 -0.826741 -0.756325 1.060577 13 1 0 0.079987 -1.508397 -0.252884 14 1 0 2.252213 -0.607917 0.748138 15 1 0 2.240541 -0.668227 3.193499 16 1 0 0.394654 -0.716567 3.203622 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0922607 1.3305955 1.3111188 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 211.0698813023 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) = -234.559702937 A.U. after 10 cycles Convg = 0.2400D-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 0.000059820 0.000085254 -0.000296605 2 6 -0.000234415 -0.000075081 0.000088684 3 6 0.000277389 0.000009978 0.000266102 4 6 -0.000277389 -0.000009978 -0.000266102 5 6 0.000234415 0.000075081 -0.000088684 6 6 -0.000059820 -0.000085254 0.000296605 7 1 0.000008010 0.000029316 -0.000033771 8 1 -0.000044559 -0.000013614 -0.000052755 9 1 0.000067833 -0.000072476 0.000090868 10 1 -0.000075595 -0.000051169 -0.000014042 11 1 -0.000011113 0.000001380 -0.000060452 12 1 0.000075595 0.000051169 0.000014042 13 1 0.000011113 -0.000001380 0.000060452 14 1 -0.000067833 0.000072476 -0.000090868 15 1 -0.000008010 -0.000029316 0.000033771 16 1 0.000044559 0.000013614 0.000052755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296605 RMS 0.000121204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000387075 RMS 0.000089783 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= 7.35D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00230 0.00296 0.00649 0.01709 0.01709 Eigenvalues --- 0.03142 0.03198 0.03198 0.03227 0.04039 Eigenvalues --- 0.04062 0.05407 0.05438 0.09269 0.09313 Eigenvalues --- 0.12832 0.12935 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17041 0.21946 0.21988 Eigenvalues --- 0.22000 0.22469 0.27357 0.31470 0.33557 Eigenvalues --- 0.35259 0.35338 0.35427 0.35931 0.36367 Eigenvalues --- 0.36512 0.36648 0.36789 0.36808 0.37854 Eigenvalues --- 0.62895 0.717991000.000001000.000001000.00000 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=-6.03946020D-06. Quartic linear search produced a step of 0.35527. Iteration 1 RMS(Cart)= 0.00831435 RMS(Int)= 0.00002303 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52841 0.00039 -0.00023 0.00059 0.00036 2.52876 R2 2.05217 0.00001 -0.00022 0.00014 -0.00008 2.05209 R3 2.05574 -0.00001 -0.00015 0.00011 -0.00004 2.05570 R4 2.84744 0.00023 -0.00095 0.00068 -0.00027 2.84716 R5 2.06296 -0.00001 -0.00005 0.00011 0.00006 2.06302 R6 2.94008 -0.00006 -0.00077 -0.00047 -0.00124 2.93884 R7 2.07605 -0.00006 0.00016 -0.00001 0.00015 2.07619 R8 2.07908 -0.00004 0.00038 -0.00003 0.00035 2.07943 R9 2.84744 0.00023 -0.00095 0.00068 -0.00027 2.84716 R10 2.07605 -0.00006 0.00016 -0.00001 0.00015 2.07619 R11 2.07908 -0.00004 0.00038 -0.00003 0.00035 2.07943 R12 2.52841 0.00039 -0.00023 0.00059 0.00036 2.52876 R13 2.06296 -0.00001 -0.00005 0.00011 0.00006 2.06302 R14 2.05217 0.00001 -0.00022 0.00014 -0.00008 2.05209 R15 2.05574 -0.00001 -0.00015 0.00011 -0.00004 2.05570 A1 2.12948 0.00000 -0.00020 -0.00006 -0.00026 2.12922 A2 2.12382 0.00007 -0.00030 0.00048 0.00017 2.12399 A3 2.02988 -0.00007 0.00051 -0.00042 0.00009 2.02997 A4 2.18506 0.00007 0.00024 0.00009 0.00033 2.18539 A5 2.08015 0.00008 -0.00092 0.00072 -0.00020 2.07995 A6 2.01791 -0.00015 0.00068 -0.00079 -0.00011 2.01780 A7 1.96556 0.00001 0.00112 -0.00042 0.00070 1.96626 A8 1.91786 -0.00004 -0.00009 -0.00017 -0.00025 1.91761 A9 1.91932 -0.00002 0.00001 -0.00037 -0.00036 1.91895 A10 1.90973 0.00002 0.00006 0.00027 0.00033 1.91006 A11 1.88561 0.00000 0.00004 0.00023 0.00027 1.88588 A12 1.86267 0.00001 -0.00126 0.00051 -0.00075 1.86191 A13 1.96556 0.00001 0.00112 -0.00042 0.00070 1.96626 A14 1.90973 0.00002 0.00006 0.00027 0.00033 1.91006 A15 1.88561 0.00000 0.00004 0.00023 0.00027 1.88588 A16 1.91786 -0.00004 -0.00009 -0.00017 -0.00025 1.91761 A17 1.91932 -0.00002 0.00001 -0.00037 -0.00036 1.91895 A18 1.86267 0.00001 -0.00126 0.00051 -0.00075 1.86191 A19 2.18506 0.00007 0.00024 0.00009 0.00033 2.18539 A20 2.01791 -0.00015 0.00068 -0.00079 -0.00011 2.01780 A21 2.08015 0.00008 -0.00092 0.00072 -0.00020 2.07995 A22 2.12948 0.00000 -0.00020 -0.00006 -0.00026 2.12922 A23 2.12382 0.00007 -0.00030 0.00048 0.00017 2.12399 A24 2.02988 -0.00007 0.00051 -0.00042 0.00009 2.02997 D1 3.13210 0.00004 0.00065 0.00247 0.00312 3.13521 D2 0.00456 0.00002 0.00019 0.00037 0.00056 0.00512 D3 -0.01398 0.00002 0.00120 0.00135 0.00255 -0.01143 D4 -3.14151 0.00000 0.00074 -0.00075 -0.00002 -3.14153 D5 -2.05257 -0.00006 -0.00758 -0.00850 -0.01608 -2.06865 D6 0.08123 -0.00005 -0.00680 -0.00855 -0.01536 0.06587 D7 2.12663 -0.00007 -0.00839 -0.00825 -0.01664 2.11000 D8 1.07541 -0.00004 -0.00715 -0.00645 -0.01360 1.06181 D9 -3.07398 -0.00003 -0.00637 -0.00651 -0.01288 -3.08685 D10 -1.02857 -0.00004 -0.00795 -0.00621 -0.01416 -1.04273 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00322 -0.00002 0.00070 -0.00030 0.00039 -1.00282 D13 1.01837 0.00001 -0.00075 0.00057 -0.00018 1.01819 D14 1.00322 0.00002 -0.00070 0.00030 -0.00039 1.00282 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12001 0.00003 -0.00145 0.00088 -0.00057 -1.12058 D17 -1.01837 -0.00001 0.00075 -0.00057 0.00018 -1.01819 D18 1.12001 -0.00003 0.00145 -0.00088 0.00057 1.12058 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.05257 0.00006 0.00758 0.00850 0.01608 2.06865 D21 -1.07541 0.00004 0.00715 0.00645 0.01360 -1.06181 D22 -0.08123 0.00005 0.00680 0.00855 0.01536 -0.06587 D23 3.07398 0.00003 0.00637 0.00651 0.01288 3.08685 D24 -2.12663 0.00007 0.00839 0.00825 0.01664 -2.11000 D25 1.02857 0.00004 0.00795 0.00621 0.01416 1.04273 D26 -3.13210 -0.00004 -0.00065 -0.00247 -0.00312 -3.13521 D27 0.01398 -0.00002 -0.00120 -0.00135 -0.00255 0.01143 D28 -0.00456 -0.00002 -0.00019 -0.00037 -0.00056 -0.00512 D29 3.14151 0.00000 -0.00074 0.00075 0.00002 3.14153 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.022252 0.001800 NO RMS Displacement 0.008311 0.001200 NO Predicted change in Energy=-4.644724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017565 0.023697 -0.041930 2 6 0 -0.004570 -0.015205 1.295605 3 6 0 1.234505 -0.015131 2.152752 4 6 0 1.363171 -1.299635 3.019956 5 6 0 2.602246 -1.299561 3.877103 6 6 0 2.615241 -1.338463 5.214638 7 1 0 -0.943742 0.015603 -0.608808 8 1 0 0.901956 0.069935 -0.621343 9 1 0 -0.952106 -0.061242 1.835857 10 1 0 2.126426 0.089580 1.519824 11 1 0 1.223276 0.853021 2.828801 12 1 0 0.471250 -1.404346 3.652884 13 1 0 1.374401 -2.167787 2.343907 14 1 0 3.549782 -1.253524 3.336851 15 1 0 3.541418 -1.330368 5.781516 16 1 0 1.695720 -1.384701 5.794051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338164 0.000000 3 C 2.527017 1.506654 0.000000 4 C 3.610095 2.548306 1.555168 0.000000 5 C 4.896248 3.887054 2.548306 1.506654 0.000000 6 C 6.034787 4.896248 3.610095 2.527017 1.338164 7 H 1.085919 2.123624 3.517373 4.496624 5.867459 8 H 1.087831 2.122199 2.795251 3.917589 5.000252 9 H 2.099207 1.091704 2.209936 2.880315 4.281768 10 H 2.653321 2.145319 1.098674 2.182400 2.777208 11 H 3.235516 2.147583 1.100390 2.165650 2.762989 12 H 3.991228 2.777208 2.182400 1.098674 2.145319 13 H 3.525959 2.762989 2.165650 1.100390 2.147583 14 H 5.076753 4.281768 2.880315 2.209936 1.091704 15 H 6.957900 5.867459 4.496624 3.517373 2.123624 16 H 6.243205 5.000252 3.917589 2.795251 2.122199 6 7 8 9 10 6 C 0.000000 7 H 6.957900 0.000000 8 H 6.243205 1.846540 0.000000 9 H 5.076753 2.445887 3.081004 0.000000 10 H 3.991228 3.736639 2.466639 3.098384 0.000000 11 H 3.525959 4.149023 3.552459 2.560097 1.764070 12 H 2.653321 4.709615 4.541809 2.670479 3.085671 13 H 3.235516 4.342752 3.744771 3.179352 2.518007 14 H 2.099207 6.113155 4.942653 4.893007 2.670479 15 H 1.085919 7.922407 7.065706 6.113155 4.709615 16 H 1.087831 7.065706 6.625957 4.942653 4.541809 11 12 13 14 15 11 H 0.000000 12 H 2.518007 0.000000 13 H 3.063208 1.764070 0.000000 14 H 3.179352 3.098384 2.560097 0.000000 15 H 4.342752 3.736639 4.149023 2.445887 0.000000 16 H 3.744771 2.466639 3.552459 3.081004 1.846540 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 -1.316403 0.681080 -2.628284 2 6 0 -1.303408 0.642178 -1.290749 3 6 0 -0.064333 0.642252 -0.433602 4 6 0 0.064333 -0.642252 0.433602 5 6 0 1.303408 -0.642178 1.290749 6 6 0 1.316403 -0.681080 2.628284 7 1 0 -2.242580 0.672985 -3.195162 8 1 0 -0.396882 0.727318 -3.207697 9 1 0 -2.250944 0.596141 -0.750497 10 1 0 0.827588 0.746963 -1.066530 11 1 0 -0.075563 1.510404 0.242447 12 1 0 -0.827588 -0.746963 1.066530 13 1 0 0.075563 -1.510404 -0.242447 14 1 0 2.250944 -0.596141 0.750497 15 1 0 2.242580 -0.672985 3.195162 16 1 0 0.396882 -0.727318 3.207697 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1955631 1.3282294 1.3081023 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 211.0274686720 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) 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) = -234.559708887 A.U. after 9 cycles Convg = 0.5891D-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 0.000074242 0.000062525 -0.000041290 2 6 -0.000325184 0.000015056 -0.000153505 3 6 0.000402419 0.000175108 0.000234513 4 6 -0.000402419 -0.000175108 -0.000234513 5 6 0.000325184 -0.000015056 0.000153505 6 6 -0.000074242 -0.000062525 0.000041290 7 1 -0.000009757 -0.000016539 -0.000057528 8 1 -0.000033593 -0.000014748 -0.000043057 9 1 0.000074955 -0.000045115 0.000085500 10 1 -0.000095593 -0.000055777 -0.000001479 11 1 -0.000058123 -0.000055161 -0.000061919 12 1 0.000095593 0.000055777 0.000001479 13 1 0.000058123 0.000055161 0.000061919 14 1 -0.000074955 0.000045115 -0.000085500 15 1 0.000009757 0.000016539 0.000057528 16 1 0.000033593 0.000014748 0.000043057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402419 RMS 0.000134259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294597 RMS 0.000070708 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= 1.28D+00 RLast= 5.18D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00217 0.00230 0.00649 0.01708 0.01749 Eigenvalues --- 0.03143 0.03198 0.03198 0.03289 0.04033 Eigenvalues --- 0.04055 0.05404 0.05608 0.09242 0.09322 Eigenvalues --- 0.12838 0.12964 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16015 0.16838 0.21945 0.22000 Eigenvalues --- 0.22007 0.22790 0.27570 0.31470 0.33802 Eigenvalues --- 0.35338 0.35361 0.35427 0.36153 0.36367 Eigenvalues --- 0.36574 0.36648 0.36808 0.37033 0.37862 Eigenvalues --- 0.62895 0.685491000.000001000.000001000.00000 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=-1.55886101D-06. Quartic linear search produced a step of 0.39819. Iteration 1 RMS(Cart)= 0.00405520 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000759 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 2.52876 0.00014 0.00014 0.00000 0.00014 2.52890 R2 2.05209 0.00004 -0.00003 0.00011 0.00008 2.05217 R3 2.05570 0.00000 -0.00002 -0.00001 -0.00002 2.05568 R4 2.84716 0.00029 -0.00011 0.00082 0.00071 2.84787 R5 2.06302 -0.00002 0.00002 -0.00005 -0.00003 2.06299 R6 2.93884 0.00008 -0.00049 0.00034 -0.00016 2.93868 R7 2.07619 -0.00008 0.00006 -0.00019 -0.00014 2.07606 R8 2.07943 -0.00008 0.00014 -0.00022 -0.00008 2.07936 R9 2.84716 0.00029 -0.00011 0.00082 0.00071 2.84787 R10 2.07619 -0.00008 0.00006 -0.00019 -0.00014 2.07606 R11 2.07943 -0.00008 0.00014 -0.00022 -0.00008 2.07936 R12 2.52876 0.00014 0.00014 0.00000 0.00014 2.52890 R13 2.06302 -0.00002 0.00002 -0.00005 -0.00003 2.06299 R14 2.05209 0.00004 -0.00003 0.00011 0.00008 2.05217 R15 2.05570 0.00000 -0.00002 -0.00001 -0.00002 2.05568 A1 2.12922 0.00002 -0.00010 0.00016 0.00006 2.12927 A2 2.12399 0.00004 0.00007 0.00016 0.00023 2.12422 A3 2.02997 -0.00007 0.00003 -0.00031 -0.00028 2.02969 A4 2.18539 0.00002 0.00013 0.00000 0.00013 2.18552 A5 2.07995 0.00010 -0.00008 0.00057 0.00049 2.08043 A6 2.01780 -0.00013 -0.00004 -0.00058 -0.00062 2.01718 A7 1.96626 -0.00001 0.00028 -0.00020 0.00008 1.96634 A8 1.91761 -0.00002 -0.00010 -0.00021 -0.00031 1.91730 A9 1.91895 -0.00003 -0.00014 -0.00039 -0.00054 1.91842 A10 1.91006 0.00001 0.00013 0.00008 0.00021 1.91027 A11 1.88588 0.00002 0.00011 0.00020 0.00030 1.88618 A12 1.86191 0.00003 -0.00030 0.00058 0.00028 1.86220 A13 1.96626 -0.00001 0.00028 -0.00020 0.00008 1.96634 A14 1.91006 0.00001 0.00013 0.00008 0.00021 1.91027 A15 1.88588 0.00002 0.00011 0.00020 0.00030 1.88618 A16 1.91761 -0.00002 -0.00010 -0.00021 -0.00031 1.91730 A17 1.91895 -0.00003 -0.00014 -0.00039 -0.00054 1.91842 A18 1.86191 0.00003 -0.00030 0.00058 0.00028 1.86220 A19 2.18539 0.00002 0.00013 0.00000 0.00013 2.18552 A20 2.01780 -0.00013 -0.00004 -0.00058 -0.00062 2.01718 A21 2.07995 0.00010 -0.00008 0.00057 0.00049 2.08043 A22 2.12922 0.00002 -0.00010 0.00016 0.00006 2.12927 A23 2.12399 0.00004 0.00007 0.00016 0.00023 2.12422 A24 2.02997 -0.00007 0.00003 -0.00031 -0.00028 2.02969 D1 3.13521 -0.00002 0.00124 -0.00120 0.00004 3.13525 D2 0.00512 -0.00001 0.00022 -0.00021 0.00001 0.00513 D3 -0.01143 0.00001 0.00101 -0.00003 0.00099 -0.01045 D4 -3.14153 0.00002 -0.00001 0.00096 0.00096 -3.14057 D5 -2.06865 -0.00001 -0.00640 -0.00106 -0.00746 -2.07611 D6 0.06587 -0.00002 -0.00611 -0.00125 -0.00737 0.05850 D7 2.11000 -0.00001 -0.00663 -0.00090 -0.00752 2.10247 D8 1.06181 -0.00002 -0.00542 -0.00201 -0.00743 1.05438 D9 -3.08685 -0.00003 -0.00513 -0.00221 -0.00733 -3.09419 D10 -1.04273 -0.00002 -0.00564 -0.00185 -0.00749 -1.05022 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00282 -0.00003 0.00016 -0.00035 -0.00020 -1.00302 D13 1.01819 0.00003 -0.00007 0.00049 0.00042 1.01860 D14 1.00282 0.00003 -0.00016 0.00035 0.00020 1.00302 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12058 0.00005 -0.00023 0.00084 0.00061 -1.11997 D17 -1.01819 -0.00003 0.00007 -0.00049 -0.00042 -1.01860 D18 1.12058 -0.00005 0.00023 -0.00084 -0.00061 1.11997 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.06865 0.00001 0.00640 0.00106 0.00746 2.07611 D21 -1.06181 0.00002 0.00542 0.00201 0.00743 -1.05438 D22 -0.06587 0.00002 0.00611 0.00125 0.00737 -0.05850 D23 3.08685 0.00003 0.00513 0.00221 0.00733 3.09419 D24 -2.11000 0.00001 0.00663 0.00090 0.00752 -2.10247 D25 1.04273 0.00002 0.00564 0.00185 0.00749 1.05022 D26 -3.13521 0.00002 -0.00124 0.00120 -0.00004 -3.13525 D27 0.01143 -0.00001 -0.00101 0.00003 -0.00099 0.01045 D28 -0.00512 0.00001 -0.00022 0.00021 -0.00001 -0.00513 D29 3.14153 -0.00002 0.00001 -0.00096 -0.00096 3.14057 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.011003 0.001800 NO RMS Displacement 0.004055 0.001200 NO Predicted change in Energy=-1.306691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018238 0.025916 -0.043510 2 6 0 -0.004380 -0.017017 1.293968 3 6 0 1.235375 -0.016422 2.150792 4 6 0 1.362301 -1.298343 3.021916 5 6 0 2.602056 -1.297749 3.878740 6 6 0 2.615914 -1.340681 5.216217 7 1 0 -0.944720 0.017241 -0.609959 8 1 0 0.900722 0.075325 -0.623530 9 1 0 -0.951213 -0.067064 1.835067 10 1 0 2.126937 0.084891 1.516932 11 1 0 1.225448 0.854010 2.823858 12 1 0 0.470739 -1.399657 3.655776 13 1 0 1.372228 -2.168776 2.348850 14 1 0 3.548889 -1.247701 3.337640 15 1 0 3.542396 -1.332007 5.782667 16 1 0 1.696954 -1.390091 5.796237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338238 0.000000 3 C 2.527508 1.507031 0.000000 4 C 3.613361 2.548611 1.555084 0.000000 5 C 4.899191 3.887780 2.548611 1.507031 0.000000 6 C 6.039128 4.899191 3.613361 2.527508 1.338238 7 H 1.085960 2.123759 3.517911 4.499292 5.870029 8 H 1.087819 2.122389 2.795938 3.922919 5.005028 9 H 2.099557 1.091689 2.209844 2.876978 4.279825 10 H 2.653343 2.145369 1.098602 2.182426 2.777691 11 H 3.233310 2.147494 1.100349 2.165775 2.763674 12 H 3.994505 2.777691 2.182426 1.098602 2.145369 13 H 3.531777 2.763674 2.165775 1.100349 2.147494 14 H 5.077270 4.279825 2.876978 2.209844 1.091689 15 H 6.961782 5.870029 4.499292 3.517911 2.123759 16 H 6.248968 5.005028 3.922919 2.795938 2.122389 6 7 8 9 10 6 C 0.000000 7 H 6.961782 0.000000 8 H 6.248968 1.846405 0.000000 9 H 5.077270 2.446488 3.081337 0.000000 10 H 3.994505 3.736752 2.466834 3.098274 0.000000 11 H 3.531777 4.147399 3.549124 2.562018 1.764166 12 H 2.653343 4.712497 4.546748 2.666970 3.085697 13 H 3.233310 4.347582 3.754110 3.174829 2.518072 14 H 2.099557 6.113603 4.945104 4.889023 2.666970 15 H 1.085960 7.925929 7.070954 6.113603 4.712497 16 H 1.087819 7.070954 6.632861 4.945104 4.546748 11 12 13 14 15 11 H 0.000000 12 H 2.518072 0.000000 13 H 3.063398 1.764166 0.000000 14 H 3.174829 3.098274 2.562018 0.000000 15 H 4.347582 3.736752 4.147399 2.446488 0.000000 16 H 3.754110 2.466834 3.549124 3.081337 1.846405 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 -1.317076 0.683298 -2.629864 2 6 0 -1.303218 0.640366 -1.292386 3 6 0 -0.063463 0.640960 -0.435562 4 6 0 0.063463 -0.640960 0.435562 5 6 0 1.303218 -0.640366 1.292386 6 6 0 1.317076 -0.683298 2.629864 7 1 0 -2.243558 0.674624 -3.196313 8 1 0 -0.398116 0.732708 -3.209884 9 1 0 -2.250051 0.590319 -0.751286 10 1 0 0.828099 0.742274 -1.069422 11 1 0 -0.073390 1.511393 0.237504 12 1 0 -0.828099 -0.742274 1.069422 13 1 0 0.073390 -1.511393 -0.237504 14 1 0 2.250051 -0.590319 0.751286 15 1 0 2.243558 -0.674624 3.196313 16 1 0 0.398116 -0.732708 3.209884 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2399435 1.3268536 1.3064291 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 210.9890626237 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) = -234.559710423 A.U. after 8 cycles Convg = 0.3821D-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 0.000031239 -0.000011006 0.000038463 2 6 -0.000150765 -0.000035197 -0.000112047 3 6 0.000198584 0.000112594 0.000108116 4 6 -0.000198584 -0.000112594 -0.000108116 5 6 0.000150765 0.000035197 0.000112047 6 6 -0.000031239 0.000011006 -0.000038463 7 1 -0.000001211 0.000004131 -0.000025002 8 1 -0.000013807 0.000007115 -0.000016507 9 1 0.000034240 0.000001538 0.000037704 10 1 -0.000045800 -0.000023815 0.000001507 11 1 -0.000026586 -0.000036435 -0.000016963 12 1 0.000045800 0.000023815 -0.000001507 13 1 0.000026586 0.000036435 0.000016963 14 1 -0.000034240 -0.000001538 -0.000037704 15 1 0.000001211 -0.000004131 0.000025002 16 1 0.000013807 -0.000007115 0.000016507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198584 RMS 0.000068205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121511 RMS 0.000028765 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= 2.59D-02 DXMaxT set to 3.64D-01 Eigenvalues --- 0.00220 0.00230 0.00649 0.01709 0.01768 Eigenvalues --- 0.03150 0.03198 0.03198 0.03343 0.04033 Eigenvalues --- 0.04058 0.05231 0.05403 0.09248 0.09323 Eigenvalues --- 0.12838 0.13000 0.15067 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16034 0.21946 0.21948 Eigenvalues --- 0.22000 0.22929 0.27585 0.29883 0.31470 Eigenvalues --- 0.35059 0.35338 0.35427 0.35501 0.36367 Eigenvalues --- 0.36451 0.36648 0.36723 0.36808 0.37826 Eigenvalues --- 0.62895 0.691731000.000001000.000001000.00000 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=-2.62336287D-07. Quartic linear search produced a step of 0.21471. Iteration 1 RMS(Cart)= 0.00049147 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52890 0.00000 0.00003 -0.00004 -0.00001 2.52889 R2 2.05217 0.00001 0.00002 0.00002 0.00004 2.05220 R3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 R4 2.84787 0.00012 0.00015 0.00033 0.00048 2.84836 R5 2.06299 -0.00001 -0.00001 -0.00005 -0.00005 2.06294 R6 2.93868 0.00001 -0.00003 0.00007 0.00004 2.93872 R7 2.07606 -0.00004 -0.00003 -0.00011 -0.00014 2.07591 R8 2.07936 -0.00004 -0.00002 -0.00013 -0.00014 2.07922 R9 2.84787 0.00012 0.00015 0.00033 0.00048 2.84836 R10 2.07606 -0.00004 -0.00003 -0.00011 -0.00014 2.07591 R11 2.07936 -0.00004 -0.00002 -0.00013 -0.00014 2.07922 R12 2.52890 0.00000 0.00003 -0.00004 -0.00001 2.52889 R13 2.06299 -0.00001 -0.00001 -0.00005 -0.00005 2.06294 R14 2.05217 0.00001 0.00002 0.00002 0.00004 2.05220 R15 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05567 A1 2.12927 0.00002 0.00001 0.00011 0.00012 2.12939 A2 2.12422 0.00001 0.00005 0.00006 0.00011 2.12433 A3 2.02969 -0.00003 -0.00006 -0.00017 -0.00023 2.02946 A4 2.18552 0.00000 0.00003 -0.00004 -0.00002 2.18551 A5 2.08043 0.00005 0.00010 0.00031 0.00041 2.08084 A6 2.01718 -0.00005 -0.00013 -0.00026 -0.00039 2.01679 A7 1.96634 -0.00004 0.00002 -0.00030 -0.00028 1.96606 A8 1.91730 0.00000 -0.00007 -0.00008 -0.00015 1.91715 A9 1.91842 0.00001 -0.00011 0.00005 -0.00006 1.91836 A10 1.91027 0.00001 0.00004 0.00001 0.00005 1.91032 A11 1.88618 0.00001 0.00007 0.00002 0.00009 1.88627 A12 1.86220 0.00001 0.00006 0.00033 0.00039 1.86259 A13 1.96634 -0.00004 0.00002 -0.00030 -0.00028 1.96606 A14 1.91027 0.00001 0.00004 0.00001 0.00005 1.91032 A15 1.88618 0.00001 0.00007 0.00002 0.00009 1.88627 A16 1.91730 0.00000 -0.00007 -0.00008 -0.00015 1.91715 A17 1.91842 0.00001 -0.00011 0.00005 -0.00006 1.91836 A18 1.86220 0.00001 0.00006 0.00033 0.00039 1.86259 A19 2.18552 0.00000 0.00003 -0.00004 -0.00002 2.18551 A20 2.01718 -0.00005 -0.00013 -0.00026 -0.00039 2.01679 A21 2.08043 0.00005 0.00010 0.00031 0.00041 2.08084 A22 2.12927 0.00002 0.00001 0.00011 0.00012 2.12939 A23 2.12422 0.00001 0.00005 0.00006 0.00011 2.12433 A24 2.02969 -0.00003 -0.00006 -0.00017 -0.00023 2.02946 D1 3.13525 0.00001 0.00001 0.00037 0.00037 3.13563 D2 0.00513 0.00000 0.00000 0.00000 0.00000 0.00513 D3 -0.01045 0.00000 0.00021 -0.00016 0.00005 -0.01040 D4 -3.14057 -0.00001 0.00021 -0.00053 -0.00032 -3.14089 D5 -2.07611 0.00000 -0.00160 0.00072 -0.00088 -2.07699 D6 0.05850 -0.00001 -0.00158 0.00047 -0.00112 0.05739 D7 2.10247 0.00000 -0.00162 0.00085 -0.00076 2.10171 D8 1.05438 0.00000 -0.00159 0.00108 -0.00051 1.05387 D9 -3.09419 -0.00001 -0.00157 0.00083 -0.00075 -3.09494 D10 -1.05022 0.00001 -0.00161 0.00121 -0.00039 -1.05061 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00302 -0.00002 -0.00004 -0.00031 -0.00035 -1.00337 D13 1.01860 0.00001 0.00009 0.00011 0.00020 1.01880 D14 1.00302 0.00002 0.00004 0.00031 0.00035 1.00337 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11997 0.00003 0.00013 0.00041 0.00055 -1.11942 D17 -1.01860 -0.00001 -0.00009 -0.00011 -0.00020 -1.01880 D18 1.11997 -0.00003 -0.00013 -0.00041 -0.00055 1.11942 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 2.07611 0.00000 0.00160 -0.00072 0.00088 2.07699 D21 -1.05438 0.00000 0.00159 -0.00108 0.00051 -1.05387 D22 -0.05850 0.00001 0.00158 -0.00047 0.00112 -0.05739 D23 3.09419 0.00001 0.00157 -0.00083 0.00075 3.09494 D24 -2.10247 0.00000 0.00162 -0.00085 0.00076 -2.10171 D25 1.05022 -0.00001 0.00161 -0.00121 0.00039 1.05061 D26 -3.13525 -0.00001 -0.00001 -0.00037 -0.00037 -3.13563 D27 0.01045 0.00000 -0.00021 0.00016 -0.00005 0.01040 D28 -0.00513 0.00000 0.00000 0.00000 0.00000 -0.00513 D29 3.14057 0.00001 -0.00021 0.00053 0.00032 3.14089 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.806890D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 -DE/DX = 0.0 ! ! R2 R(1,7) 1.086 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.507 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5551 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0986 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1003 -DE/DX = 0.0 ! ! R9 R(4,5) 1.507 -DE/DX = 0.0001 ! ! R10 R(4,12) 1.0986 -DE/DX = 0.0 ! ! R11 R(4,13) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3382 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(6,15) 1.086 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.9982 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7088 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2926 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2212 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.2001 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 115.5757 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6629 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.8533 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.9173 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.4503 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.0701 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.696 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6629 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.4503 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.0701 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.8533 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.9173 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.696 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2212 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.5757 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.2001 -DE/DX = 0.0001 ! ! A22 A(5,6,15) 121.9982 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.7088 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2926 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.6368 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.2939 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.5987 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.9416 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -118.9525 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 3.352 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 120.4627 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.4116 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -177.2839 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -60.1732 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -57.4689 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) 58.3616 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 57.4689 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -64.1695 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -58.3616 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 64.1695 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 118.9525 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -60.4116 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -3.352 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 177.2839 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -120.4627 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 60.1732 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.6368 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 0.5987 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.2939 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.9416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018238 0.025916 -0.043510 2 6 0 -0.004380 -0.017017 1.293968 3 6 0 1.235375 -0.016422 2.150792 4 6 0 1.362301 -1.298343 3.021916 5 6 0 2.602056 -1.297749 3.878740 6 6 0 2.615914 -1.340681 5.216217 7 1 0 -0.944720 0.017241 -0.609959 8 1 0 0.900722 0.075325 -0.623530 9 1 0 -0.951213 -0.067064 1.835067 10 1 0 2.126937 0.084891 1.516932 11 1 0 1.225448 0.854010 2.823858 12 1 0 0.470739 -1.399657 3.655776 13 1 0 1.372228 -2.168776 2.348850 14 1 0 3.548889 -1.247701 3.337640 15 1 0 3.542396 -1.332007 5.782667 16 1 0 1.696954 -1.390091 5.796237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338238 0.000000 3 C 2.527508 1.507031 0.000000 4 C 3.613361 2.548611 1.555084 0.000000 5 C 4.899191 3.887780 2.548611 1.507031 0.000000 6 C 6.039128 4.899191 3.613361 2.527508 1.338238 7 H 1.085960 2.123759 3.517911 4.499292 5.870029 8 H 1.087819 2.122389 2.795938 3.922919 5.005028 9 H 2.099557 1.091689 2.209844 2.876978 4.279825 10 H 2.653343 2.145369 1.098602 2.182426 2.777691 11 H 3.233310 2.147494 1.100349 2.165775 2.763674 12 H 3.994505 2.777691 2.182426 1.098602 2.145369 13 H 3.531777 2.763674 2.165775 1.100349 2.147494 14 H 5.077270 4.279825 2.876978 2.209844 1.091689 15 H 6.961782 5.870029 4.499292 3.517911 2.123759 16 H 6.248968 5.005028 3.922919 2.795938 2.122389 6 7 8 9 10 6 C 0.000000 7 H 6.961782 0.000000 8 H 6.248968 1.846405 0.000000 9 H 5.077270 2.446488 3.081337 0.000000 10 H 3.994505 3.736752 2.466834 3.098274 0.000000 11 H 3.531777 4.147399 3.549124 2.562018 1.764166 12 H 2.653343 4.712497 4.546748 2.666970 3.085697 13 H 3.233310 4.347582 3.754110 3.174829 2.518072 14 H 2.099557 6.113603 4.945104 4.889023 2.666970 15 H 1.085960 7.925929 7.070954 6.113603 4.712497 16 H 1.087819 7.070954 6.632861 4.945104 4.546748 11 12 13 14 15 11 H 0.000000 12 H 2.518072 0.000000 13 H 3.063398 1.764166 0.000000 14 H 3.174829 3.098274 2.562018 0.000000 15 H 4.347582 3.736752 4.147399 2.446488 0.000000 16 H 3.754110 2.466834 3.549124 3.081337 1.846405 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 -1.317076 0.683298 -2.629864 2 6 0 -1.303218 0.640366 -1.292386 3 6 0 -0.063463 0.640960 -0.435562 4 6 0 0.063463 -0.640960 0.435562 5 6 0 1.303218 -0.640366 1.292386 6 6 0 1.317076 -0.683298 2.629864 7 1 0 -2.243558 0.674624 -3.196313 8 1 0 -0.398116 0.732708 -3.209884 9 1 0 -2.250051 0.590319 -0.751286 10 1 0 0.828099 0.742274 -1.069422 11 1 0 -0.073390 1.511393 0.237504 12 1 0 -0.828099 -0.742274 1.069422 13 1 0 0.073390 -1.511393 -0.237504 14 1 0 2.250051 -0.590319 0.751286 15 1 0 2.243558 -0.674624 3.196313 16 1 0 0.398116 -0.732708 3.209884 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2399435 1.3268536 1.3064291 ********************************************************************** 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 -10.18324 -10.18313 -10.17254 Alpha occ. eigenvalues -- -10.17254 -0.81138 -0.77191 -0.71271 -0.63350 Alpha occ. eigenvalues -- -0.55831 -0.54956 -0.47716 -0.46114 -0.44235 Alpha occ. eigenvalues -- -0.40367 -0.40281 -0.38153 -0.35139 -0.33861 Alpha occ. eigenvalues -- -0.33006 -0.26065 -0.24745 Alpha virt. eigenvalues -- 0.01858 0.02593 0.10952 0.11307 0.12769 Alpha virt. eigenvalues -- 0.14646 0.15073 0.15751 0.18697 0.18725 Alpha virt. eigenvalues -- 0.19158 0.20515 0.24126 0.29714 0.31287 Alpha virt. eigenvalues -- 0.37518 0.37799 0.51108 0.53632 0.54647 Alpha virt. eigenvalues -- 0.55112 0.56894 0.59163 0.62534 0.62984 Alpha virt. eigenvalues -- 0.66093 0.67262 0.70884 0.71132 0.71903 Alpha virt. eigenvalues -- 0.76233 0.79245 0.81435 0.85461 0.87026 Alpha virt. eigenvalues -- 0.90294 0.90679 0.94140 0.95223 0.96375 Alpha virt. eigenvalues -- 0.96967 0.99073 1.00340 1.03535 1.14080 Alpha virt. eigenvalues -- 1.22034 1.23453 1.36514 1.37160 1.41466 Alpha virt. eigenvalues -- 1.61985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999790 0.648035 -0.038243 -0.001138 -0.000073 0.000000 2 C 0.648035 4.860174 0.346918 -0.043329 0.004848 -0.000073 3 C -0.038243 0.346918 5.139171 0.303279 -0.043329 -0.001138 4 C -0.001138 -0.043329 0.303279 5.139171 0.346918 -0.038243 5 C -0.000073 0.004848 -0.043329 0.346918 4.860174 0.648035 6 C 0.000000 -0.000073 -0.001138 -0.038243 0.648035 4.999790 7 H 0.365957 -0.026317 0.004763 -0.000107 0.000002 0.000000 8 H 0.374868 -0.040184 -0.011373 0.000189 -0.000004 0.000000 9 H -0.045481 0.370689 -0.053865 -0.002148 0.000061 0.000001 10 H -0.005174 -0.044663 0.374515 -0.041861 -0.001577 0.000087 11 H 0.000834 -0.036570 0.366621 -0.046770 0.000641 0.001671 12 H 0.000087 -0.001577 -0.041861 0.374515 -0.044663 -0.005174 13 H 0.001671 0.000641 -0.046770 0.366621 -0.036570 0.000834 14 H 0.000001 0.000061 -0.002148 -0.053865 0.370689 -0.045481 15 H 0.000000 0.000002 -0.000107 0.004763 -0.026317 0.365957 16 H 0.000000 -0.000004 0.000189 -0.011373 -0.040184 0.374868 7 8 9 10 11 12 1 C 0.365957 0.374868 -0.045481 -0.005174 0.000834 0.000087 2 C -0.026317 -0.040184 0.370689 -0.044663 -0.036570 -0.001577 3 C 0.004763 -0.011373 -0.053865 0.374515 0.366621 -0.041861 4 C -0.000107 0.000189 -0.002148 -0.041861 -0.046770 0.374515 5 C 0.000002 -0.000004 0.000061 -0.001577 0.000641 -0.044663 6 C 0.000000 0.000000 0.000001 0.000087 0.001671 -0.005174 7 H 0.581270 -0.041575 -0.007381 0.000114 -0.000208 0.000008 8 H -0.041575 0.585067 0.005560 0.006149 0.000182 0.000015 9 H -0.007381 0.005560 0.609034 0.005021 -0.002129 0.003893 10 H 0.000114 0.006149 0.005021 0.608836 -0.036580 0.005273 11 H -0.000208 0.000182 -0.002129 -0.036580 0.606979 -0.004788 12 H 0.000008 0.000015 0.003893 0.005273 -0.004788 0.608836 13 H -0.000053 0.000070 -0.000237 -0.004788 0.006208 -0.036580 14 H 0.000000 -0.000001 0.000004 0.003893 -0.000237 0.005021 15 H 0.000000 0.000000 0.000000 0.000008 -0.000053 0.000114 16 H 0.000000 0.000000 -0.000001 0.000015 0.000070 0.006149 13 14 15 16 1 C 0.001671 0.000001 0.000000 0.000000 2 C 0.000641 0.000061 0.000002 -0.000004 3 C -0.046770 -0.002148 -0.000107 0.000189 4 C 0.366621 -0.053865 0.004763 -0.011373 5 C -0.036570 0.370689 -0.026317 -0.040184 6 C 0.000834 -0.045481 0.365957 0.374868 7 H -0.000053 0.000000 0.000000 0.000000 8 H 0.000070 -0.000001 0.000000 0.000000 9 H -0.000237 0.000004 0.000000 -0.000001 10 H -0.004788 0.003893 0.000008 0.000015 11 H 0.006208 -0.000237 -0.000053 0.000070 12 H -0.036580 0.005021 0.000114 0.006149 13 H 0.606979 -0.002129 -0.000208 0.000182 14 H -0.002129 0.609034 -0.007381 0.005560 15 H -0.000208 -0.007381 0.581270 -0.041575 16 H 0.000182 0.005560 -0.041575 0.585067 Mulliken atomic charges: 1 1 C -0.301134 2 C -0.038650 3 C -0.296621 4 C -0.296621 5 C -0.038650 6 C -0.301134 7 H 0.123527 8 H 0.121036 9 H 0.116980 10 H 0.130731 11 H 0.144130 12 H 0.130731 13 H 0.144130 14 H 0.116980 15 H 0.123527 16 H 0.121036 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056571 2 C 0.078330 3 C -0.021759 4 C -0.021759 5 C 0.078330 6 C -0.056571 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 931.4657 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= -36.4610 YY= -41.2321 ZZ= -37.6441 XY= 0.2178 XZ= -0.9165 YZ= 0.3447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9848 YY= -2.7864 ZZ= 0.8016 XY= 0.2178 XZ= -0.9165 YZ= 0.3447 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= -326.2810 YYYY= -168.1190 ZZZZ= -744.7558 XXXY= 62.5735 XXXZ= -186.7281 YYYX= 75.0931 YYYZ= 129.4353 ZZZX= -190.6813 ZZZY= 105.8444 XXYY= -91.6375 XXZZ= -174.1187 YYZZ= -172.2234 XXYZ= 35.9436 YYXZ= -77.1790 ZZXY= 21.6255 N-N= 2.109890626237D+02 E-N=-9.647176027275D+02 KE= 2.331490887711D+02 Symmetry AG KE= 1.181514211795D+02 Symmetry AU KE= 1.149976675916D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|C6H10|PCUSER|18-Feb-2009|0||# opt b3lyp /6-31g geom=connectivity||Anti 2 Opt B3LYP 631g||0,1|C,-0.0182376798,0 .0259155422,-0.0435096605|C,-0.0043802532,-0.0170165181,1.2939679601|C ,1.2353750386,-0.0164224141,2.1507920415|C,1.3623009746,-1.2983433143, 3.0219156776|C,2.6020562664,-1.2977492102,3.878739759|C,2.6159136931,- 1.3406812706,5.2162173795|H,-0.9447200677,0.017241325,-0.6099594308|H, 0.900721586,0.0753251491,-0.6235296876|H,-0.9512126894,-0.0670642401,1 .8350674306|H,2.126936646,0.0848908129,1.5169315763|H,1.2254480717,0.8 540097879,2.8238581897|H,0.4707393672,-1.3996565412,3.6557761427|H,1.3 722279415,-2.1687755162,2.3488495293|H,3.5488887027,-1.2477014883,3.33 76402884|H,3.5423960809,-1.3320070533,5.7826671499|H,1.6969544273,-1.3 900908774,5.7962374067||Version=IA32W-G03RevE.01|State=1-AG|HF=-234.55 97104|RMSD=3.821e-009|RMSF=6.820e-005|Thermal=0.|Dipole=0.,0.,0.|PG=CI [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 13:49:40 2009.