Entering Link 1 = C:\G03W\l1.exe PID= 1172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 17-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\1_5_hexadiene\DFT_OPT_anticonf.chk --------------------------------------- # opt rb3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95636 0.21894 -0.14657 H -2.97506 1.29341 -0.15401 H -3.87304 -0.27463 -0.40777 C -1.87026 -0.45411 0.16911 H -1.89031 -1.53085 0.16554 C -0.54392 0.16981 0.52743 H -0.64939 1.24683 0.60238 H -0.2101 -0.19736 1.49293 C 0.54392 -0.16981 -0.52743 H 0.2101 0.19736 -1.49293 H 0.64939 -1.24683 -0.60238 C 1.87026 0.45411 -0.16911 H 1.89031 1.53085 -0.16554 C 2.95636 -0.21894 0.14657 H 3.87304 0.27463 0.40777 H 2.97506 -1.29341 0.15401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0856 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3083 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8235 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.868 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6776 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8108 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5036 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9667 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9772 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3477 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.714 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4019 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3467 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3467 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4019 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3477 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.714 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9772 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9667 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5036 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8108 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6776 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.868 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8235 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3083 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9886 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0867 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1835 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1081 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.7611 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 125.2196 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -114.6699 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.274 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -55.8156 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 64.2949 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.931 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.2405 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8285 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.2405 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8285 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.931 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.2949 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.6699 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.8156 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2196 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.274 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.7611 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.1081 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.0867 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1835 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9886 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956360 0.218940 -0.146567 2 1 0 -2.975060 1.293410 -0.154014 3 1 0 -3.873039 -0.274627 -0.407768 4 6 0 -1.870260 -0.454106 0.169115 5 1 0 -1.890314 -1.530847 0.165541 6 6 0 -0.543918 0.169812 0.527426 7 1 0 -0.649392 1.246832 0.602377 8 1 0 -0.210098 -0.197359 1.492925 9 6 0 0.543918 -0.169812 -0.527426 10 1 0 0.210098 0.197359 -1.492925 11 1 0 0.649392 -1.246832 -0.602377 12 6 0 1.870260 0.454106 -0.169115 13 1 0 1.890314 1.530847 -0.165541 14 6 0 2.956360 -0.218940 0.146567 15 1 0 3.873039 0.274627 0.407768 16 1 0 2.975060 -1.293410 0.154014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824691 0.000000 4 C 1.316154 2.092560 2.091920 0.000000 5 H 2.072588 3.042239 2.416189 1.076934 0.000000 6 C 2.505306 2.763563 3.486425 1.508921 2.199087 7 H 2.634309 2.446023 3.705014 2.138089 3.073469 8 H 3.225399 3.546804 4.127438 2.138815 2.522551 9 C 3.542334 3.829316 4.419821 2.528685 2.873691 10 H 3.440873 3.624809 4.251158 2.741290 3.185739 11 H 3.918890 4.448652 4.629842 2.751774 2.668420 12 C 4.832398 4.917497 5.794263 3.864031 4.265436 13 H 5.021126 4.871177 6.044389 4.265436 4.876139 14 C 5.936155 6.128564 6.852086 4.832398 5.021126 15 H 6.852086 6.946220 7.808233 5.794263 6.044389 16 H 6.128564 6.495417 6.946220 4.917497 4.871177 6 7 8 9 10 6 C 0.000000 7 H 1.084765 0.000000 8 H 1.085560 1.752640 0.000000 9 C 1.552883 2.169637 2.156645 0.000000 10 H 2.156645 2.496078 3.040998 1.085560 0.000000 11 H 2.169637 3.058862 2.496078 1.084765 1.752640 12 C 2.528685 2.751774 2.741290 1.508921 2.138815 13 H 2.873691 2.668420 3.185739 2.199087 2.522551 14 C 3.542334 3.918890 3.440873 2.505306 3.225399 15 H 4.419821 4.629842 4.251158 3.486425 4.127438 16 H 3.829316 4.448652 3.624809 2.763563 3.546804 11 12 13 14 15 11 H 0.000000 12 C 2.138089 0.000000 13 H 3.073469 1.076934 0.000000 14 C 2.634309 1.316154 2.072588 0.000000 15 H 3.705014 2.091920 2.416189 1.073375 0.000000 16 H 2.446023 2.092560 3.042239 1.074658 1.824691 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956360 0.218940 -0.146567 2 1 0 -2.975060 1.293410 -0.154014 3 1 0 -3.873039 -0.274627 -0.407768 4 6 0 -1.870260 -0.454106 0.169115 5 1 0 -1.890314 -1.530847 0.165541 6 6 0 -0.543918 0.169812 0.527426 7 1 0 -0.649392 1.246832 0.602377 8 1 0 -0.210098 -0.197359 1.492925 9 6 0 0.543918 -0.169812 -0.527426 10 1 0 0.210098 0.197359 -1.492925 11 1 0 0.649392 -1.246832 -0.602377 12 6 0 1.870260 0.454106 -0.169115 13 1 0 1.890314 1.530847 -0.165541 14 6 0 2.956360 -0.218940 0.146567 15 1 0 3.873039 0.274627 0.407768 16 1 0 2.975060 -1.293410 0.154014 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9050612 1.3638128 1.3465925 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0922680039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.609549377 A.U. after 13 cycles Convg = 0.2662D-08 -V/T = 2.0091 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18344 -10.18325 -10.18231 -10.18231 -10.17030 Alpha occ. eigenvalues -- -10.17030 -0.81015 -0.77125 -0.71179 -0.63159 Alpha occ. eigenvalues -- -0.55832 -0.54967 -0.47882 -0.46003 -0.44103 Alpha occ. eigenvalues -- -0.40209 -0.40158 -0.38037 -0.35148 -0.34130 Alpha occ. eigenvalues -- -0.32615 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02332 0.03336 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15106 0.15611 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24097 0.29672 0.31577 Alpha virt. eigenvalues -- 0.37757 0.38180 0.48662 0.50990 0.53036 Alpha virt. eigenvalues -- 0.53214 0.54911 0.58117 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68469 0.69642 0.70103 Alpha virt. eigenvalues -- 0.75212 0.76896 0.79558 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 0.90953 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96765 0.97902 1.00197 1.11371 Alpha virt. eigenvalues -- 1.18438 1.19743 1.31238 1.32492 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47137 1.49152 1.60034 1.61917 Alpha virt. eigenvalues -- 1.68262 1.71869 1.75975 1.84557 1.91063 Alpha virt. eigenvalues -- 1.92665 1.95284 2.00598 2.00711 2.02946 Alpha virt. eigenvalues -- 2.10828 2.14551 2.21389 2.25217 2.26403 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43403 2.47889 2.51596 Alpha virt. eigenvalues -- 2.61156 2.64062 2.79175 2.80633 2.87304 Alpha virt. eigenvalues -- 2.94869 4.11921 4.14380 4.19008 4.33366 Alpha virt. eigenvalues -- 4.40023 4.51778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993761 0.370516 0.366701 0.696097 -0.049095 -0.032574 2 H 0.370516 0.575949 -0.045749 -0.035488 0.006651 -0.013610 3 H 0.366701 -0.045749 0.570545 -0.024940 -0.008986 0.005339 4 C 0.696097 -0.035488 -0.024940 4.758316 0.368937 0.389216 5 H -0.049095 0.006651 -0.008986 0.368937 0.610591 -0.057387 6 C -0.032574 -0.013610 0.005339 0.389216 -0.057387 5.051646 7 H -0.007220 0.007239 0.000047 -0.037336 0.005550 0.369316 8 H 0.001487 0.000174 -0.000224 -0.031318 -0.002378 0.364681 9 C -0.002430 0.000233 -0.000113 -0.043171 -0.001889 0.355106 10 H 0.002028 0.000100 -0.000066 0.000365 -0.000183 -0.043122 11 H 0.000078 0.000025 0.000005 -0.002161 0.003953 -0.038307 12 C -0.000024 -0.000013 0.000002 0.004243 0.000007 -0.043171 13 H 0.000001 0.000000 0.000000 0.000007 0.000006 -0.001889 14 C -0.000002 0.000000 0.000000 -0.000024 0.000001 -0.002430 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000113 16 H 0.000000 0.000000 0.000000 -0.000013 0.000000 0.000233 7 8 9 10 11 12 1 C -0.007220 0.001487 -0.002430 0.002028 0.000078 -0.000024 2 H 0.007239 0.000174 0.000233 0.000100 0.000025 -0.000013 3 H 0.000047 -0.000224 -0.000113 -0.000066 0.000005 0.000002 4 C -0.037336 -0.031318 -0.043171 0.000365 -0.002161 0.004243 5 H 0.005550 -0.002378 -0.001889 -0.000183 0.003953 0.000007 6 C 0.369316 0.364681 0.355106 -0.043122 -0.038307 -0.043171 7 H 0.594872 -0.035781 -0.038307 -0.004713 0.005537 -0.002161 8 H -0.035781 0.592105 -0.043122 0.006381 -0.004713 0.000365 9 C -0.038307 -0.043122 5.051646 0.364681 0.369316 0.389216 10 H -0.004713 0.006381 0.364681 0.592105 -0.035781 -0.031318 11 H 0.005537 -0.004713 0.369316 -0.035781 0.594872 -0.037336 12 C -0.002161 0.000365 0.389216 -0.031318 -0.037336 4.758316 13 H 0.003953 -0.000183 -0.057387 -0.002378 0.005550 0.368937 14 C 0.000078 0.002028 -0.032574 0.001487 -0.007220 0.696097 15 H 0.000005 -0.000066 0.005339 -0.000224 0.000047 -0.024940 16 H 0.000025 0.000100 -0.013610 0.000174 0.007239 -0.035488 13 14 15 16 1 C 0.000001 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000007 -0.000024 0.000002 -0.000013 5 H 0.000006 0.000001 0.000000 0.000000 6 C -0.001889 -0.002430 -0.000113 0.000233 7 H 0.003953 0.000078 0.000005 0.000025 8 H -0.000183 0.002028 -0.000066 0.000100 9 C -0.057387 -0.032574 0.005339 -0.013610 10 H -0.002378 0.001487 -0.000224 0.000174 11 H 0.005550 -0.007220 0.000047 0.007239 12 C 0.368937 0.696097 -0.024940 -0.035488 13 H 0.610591 -0.049095 -0.008986 0.006651 14 C -0.049095 4.993761 0.366701 0.370516 15 H -0.008986 0.366701 0.570545 -0.045749 16 H 0.006651 0.370516 -0.045749 0.575949 Mulliken atomic charges: 1 1 C -0.339324 2 H 0.133971 3 H 0.137438 4 C -0.042732 5 H 0.124223 6 C -0.302934 7 H 0.138894 8 H 0.150464 9 C -0.302934 10 H 0.150464 11 H 0.138894 12 C -0.042732 13 H 0.124223 14 C -0.339324 15 H 0.137438 16 H 0.133971 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067915 2 H 0.000000 3 H 0.000000 4 C 0.081490 5 H 0.000000 6 C -0.013575 7 H 0.000000 8 H 0.000000 9 C -0.013575 10 H 0.000000 11 H 0.000000 12 C 0.081490 13 H 0.000000 14 C -0.067915 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 908.2158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4330 YY= -35.6274 ZZ= -40.3327 XY= 0.1196 XZ= 1.2065 YZ= -0.2617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3020 YY= 2.5037 ZZ= -2.2016 XY= 0.1196 XZ= 1.2065 YZ= -0.2617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9661 YYYY= -98.7771 ZZZZ= -86.3337 XXXY= 6.3019 XXXZ= 27.8098 YYYX= -0.9372 YYYZ= -0.2319 ZZZX= -0.1040 ZZZY= -1.1436 XXYY= -182.6420 XXZZ= -209.6706 YYZZ= -33.1654 XXYZ= 1.1610 YYXZ= 0.2582 ZZXY= 0.1631 N-N= 2.130922680039D+02 E-N=-9.683848596227D+02 KE= 2.325009856883D+02 Symmetry AG KE= 1.178145509513D+02 Symmetry AU KE= 1.146864347370D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010345500 0.004745933 -0.002936121 2 1 -0.000126544 0.010008669 0.000022760 3 1 -0.008665143 -0.004425280 -0.002540200 4 6 0.019019386 0.001578232 0.007186792 5 1 -0.000419766 -0.010242045 -0.000315544 6 6 -0.003606688 -0.008490068 -0.012542071 7 1 -0.000990569 0.008111400 0.001380849 8 1 0.002843443 -0.002119445 0.007748092 9 6 0.003606688 0.008490068 0.012542071 10 1 -0.002843443 0.002119445 -0.007748092 11 1 0.000990569 -0.008111400 -0.001380849 12 6 -0.019019386 -0.001578232 -0.007186792 13 1 0.000419766 0.010242045 0.000315544 14 6 0.010345500 -0.004745933 0.002936121 15 1 0.008665143 0.004425280 0.002540200 16 1 0.000126544 -0.010008669 -0.000022760 ------------------------------------------------------------------- Cartesian Forces: Max 0.019019386 RMS 0.007200184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022383814 RMS 0.005331515 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 0.00648 0.00648 0.01715 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27408 0.31459 0.31459 Eigenvalues --- 0.35331 0.35331 0.35425 0.35425 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62900 0.629001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26444889D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02352203 RMS(Int)= 0.00008672 Iteration 2 RMS(Cart)= 0.00008911 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 R2 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R3 2.48717 0.02238 0.00000 0.03535 0.03535 2.52252 R4 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R5 2.85145 -0.00055 0.00000 -0.00172 -0.00172 2.84973 R6 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R7 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R8 2.93452 0.00005 0.00000 0.00020 0.00020 2.93472 R9 2.05141 0.00848 0.00000 0.02372 0.02372 2.07513 R10 2.04991 0.00824 0.00000 0.02300 0.02300 2.07290 R11 2.85145 -0.00055 0.00000 -0.00172 -0.00172 2.84973 R12 2.03511 0.01025 0.00000 0.02786 0.02786 2.06297 R13 2.48717 0.02238 0.00000 0.03535 0.03535 2.52252 R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539 R15 2.03081 0.01001 0.00000 0.02700 0.02700 2.05781 A1 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02934 A2 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A3 2.12700 0.00035 0.00000 0.00213 0.00213 2.12912 A4 2.08877 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A5 2.17836 0.00156 0.00000 0.00696 0.00696 2.18532 A6 2.01592 -0.00048 0.00000 -0.00167 -0.00167 2.01425 A7 1.91928 -0.00120 0.00000 -0.00427 -0.00434 1.91494 A8 1.91946 -0.00056 0.00000 -0.00064 -0.00065 1.91881 A9 1.94338 0.00305 0.00000 0.01632 0.01629 1.95967 A10 1.87996 -0.00006 0.00000 -0.00957 -0.00959 1.87037 A11 1.90942 -0.00024 0.00000 0.00237 0.00234 1.91176 A12 1.89101 -0.00108 0.00000 -0.00504 -0.00506 1.88595 A13 1.89101 -0.00108 0.00000 -0.00504 -0.00506 1.88595 A14 1.90942 -0.00024 0.00000 0.00237 0.00234 1.91176 A15 1.94338 0.00305 0.00000 0.01632 0.01629 1.95967 A16 1.87996 -0.00006 0.00000 -0.00957 -0.00959 1.87037 A17 1.91946 -0.00056 0.00000 -0.00064 -0.00065 1.91881 A18 1.91928 -0.00120 0.00000 -0.00427 -0.00434 1.91494 A19 2.01592 -0.00048 0.00000 -0.00167 -0.00167 2.01425 A20 2.17836 0.00156 0.00000 0.00696 0.00696 2.18532 A21 2.08877 -0.00108 0.00000 -0.00534 -0.00534 2.08343 A22 2.12700 0.00035 0.00000 0.00213 0.00213 2.12912 A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472 A24 2.02996 -0.00010 0.00000 -0.00063 -0.00063 2.02934 D1 3.14139 -0.00003 0.00000 -0.00013 -0.00013 3.14126 D2 -0.01897 -0.00010 0.00000 -0.00338 -0.00337 -0.02234 D3 0.00320 -0.00003 0.00000 -0.00011 -0.00012 0.00309 D4 3.12603 -0.00010 0.00000 -0.00336 -0.00336 3.12267 D5 0.11800 0.00060 0.00000 -0.00052 -0.00053 0.11747 D6 2.18549 -0.00055 0.00000 -0.01526 -0.01526 2.17023 D7 -2.00137 -0.00030 0.00000 -0.01145 -0.01144 -2.01280 D8 -3.04166 0.00054 0.00000 -0.00369 -0.00370 -3.04536 D9 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D10 1.12216 -0.00037 0.00000 -0.01462 -0.01461 1.10755 D11 1.02854 -0.00050 0.00000 -0.00605 -0.00603 1.02251 D12 -1.01649 0.00032 0.00000 0.00694 0.00698 -1.00951 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09656 -0.00082 0.00000 -0.01299 -0.01301 -1.10957 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.01649 -0.00032 0.00000 -0.00694 -0.00698 1.00951 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09656 0.00082 0.00000 0.01299 0.01301 1.10957 D19 -1.02854 0.00050 0.00000 0.00605 0.00603 -1.02251 D20 -1.12216 0.00037 0.00000 0.01462 0.01461 -1.10755 D21 2.00137 0.00030 0.00000 0.01145 0.01144 2.01280 D22 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D23 -2.18549 0.00055 0.00000 0.01526 0.01526 -2.17023 D24 3.04166 -0.00054 0.00000 0.00369 0.00370 3.04536 D25 -0.11800 -0.00060 0.00000 0.00052 0.00053 -0.11747 D26 -3.12603 0.00010 0.00000 0.00336 0.00336 -3.12267 D27 0.01897 0.00010 0.00000 0.00338 0.00337 0.02234 D28 -0.00320 0.00003 0.00000 0.00011 0.00012 -0.00309 D29 -3.14139 0.00003 0.00000 0.00013 0.00013 -3.14126 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.078080 0.001800 NO RMS Displacement 0.023487 0.001200 NO Predicted change in Energy=-2.159128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986686 0.224016 -0.145501 2 1 0 -3.011255 1.312677 -0.148854 3 1 0 -3.914357 -0.279298 -0.408401 4 6 0 -1.879395 -0.452385 0.167926 5 1 0 -1.898193 -1.543864 0.159229 6 6 0 -0.551278 0.169079 0.520046 7 1 0 -0.661003 1.257760 0.597474 8 1 0 -0.216492 -0.193477 1.501026 9 6 0 0.551278 -0.169079 -0.520046 10 1 0 0.216492 0.193477 -1.501026 11 1 0 0.661003 -1.257760 -0.597474 12 6 0 1.879395 0.452385 -0.167926 13 1 0 1.898193 1.543864 -0.159229 14 6 0 2.986686 -0.224016 0.145501 15 1 0 3.914357 0.279298 0.408401 16 1 0 3.011255 -1.312677 0.148854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088944 0.000000 3 H 1.087665 1.848605 0.000000 4 C 1.334858 2.120590 2.122070 0.000000 5 H 2.098351 3.081177 2.446681 1.091676 0.000000 6 C 2.525309 2.794053 3.517578 1.508012 2.208742 7 H 2.651310 2.466518 3.736127 2.143266 3.093832 8 H 3.249512 3.577891 4.162629 2.146960 2.540096 9 C 3.579384 3.876213 4.468389 2.541995 2.889871 10 H 3.478323 3.674144 4.298983 2.755954 3.201046 11 H 3.963026 4.504874 4.682633 2.772740 2.684015 12 C 4.871488 4.965776 5.844720 3.880710 4.285115 13 H 5.060062 4.914900 6.096863 4.285115 4.903879 14 C 5.997215 6.198659 6.923457 4.871488 5.060062 15 H 6.923457 7.024422 7.891005 5.844720 6.096863 16 H 6.198659 6.576606 7.024422 4.965776 4.914900 6 7 8 9 10 6 C 0.000000 7 H 1.096933 0.000000 8 H 1.098113 1.766376 0.000000 9 C 1.552987 2.180446 2.162128 0.000000 10 H 2.162128 2.511255 3.057700 1.098113 0.000000 11 H 2.180446 3.082766 2.511255 1.096933 1.766376 12 C 2.541995 2.772740 2.755954 1.508012 2.146960 13 H 2.889871 2.684015 3.201046 2.208742 2.540096 14 C 3.579384 3.963026 3.478323 2.525309 3.249512 15 H 4.468389 4.682633 4.298983 3.517578 4.162629 16 H 3.876213 4.504874 3.674144 2.794053 3.577891 11 12 13 14 15 11 H 0.000000 12 C 2.143266 0.000000 13 H 3.093832 1.091676 0.000000 14 C 2.651310 1.334858 2.098351 0.000000 15 H 3.736127 2.122070 2.446681 1.087665 0.000000 16 H 2.466518 2.120590 3.081177 1.088944 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986686 0.224016 -0.145501 2 1 0 -3.011255 1.312677 -0.148854 3 1 0 -3.914357 -0.279298 -0.408401 4 6 0 -1.879395 -0.452385 0.167926 5 1 0 -1.898193 -1.543864 0.159229 6 6 0 -0.551278 0.169079 0.520046 7 1 0 -0.661003 1.257760 0.597474 8 1 0 -0.216492 -0.193477 1.501026 9 6 0 0.551278 -0.169079 -0.520046 10 1 0 0.216492 0.193477 -1.501026 11 1 0 0.661003 -1.257760 -0.597474 12 6 0 1.879395 0.452385 -0.167926 13 1 0 1.898193 1.543864 -0.159229 14 6 0 2.986686 -0.224016 0.145501 15 1 0 3.914357 0.279298 0.408401 16 1 0 3.011255 -1.312677 0.148854 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8638162 1.3408434 1.3227304 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4193553115 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611612502 A.U. after 11 cycles Convg = 0.2310D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000546486 -0.000957396 0.000243354 2 1 0.000348381 -0.000287769 0.000044891 3 1 0.000530188 -0.000032168 0.000320443 4 6 0.000950768 0.001781802 0.000348920 5 1 -0.000668534 0.000004353 -0.000372010 6 6 -0.001037182 -0.001720131 -0.002966459 7 1 0.000187274 0.000440829 0.000374826 8 1 -0.000042777 0.000277354 0.000769172 9 6 0.001037182 0.001720131 0.002966459 10 1 0.000042777 -0.000277354 -0.000769172 11 1 -0.000187274 -0.000440829 -0.000374826 12 6 -0.000950768 -0.001781802 -0.000348920 13 1 0.000668534 -0.000004353 0.000372010 14 6 -0.000546486 0.000957396 -0.000243354 15 1 -0.000530188 0.000032168 -0.000320443 16 1 -0.000348381 0.000287769 -0.000044891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966459 RMS 0.000924800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001970814 RMS 0.000580965 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09242 0.09252 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21837 0.21956 Eigenvalues --- 0.22001 0.22006 0.27311 0.30855 0.31459 Eigenvalues --- 0.34860 0.35331 0.35392 0.35425 0.36367 Eigenvalues --- 0.36372 0.36648 0.36698 0.36807 0.37730 Eigenvalues --- 0.62900 0.670971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.80219042D-05. Quartic linear search produced a step of -0.01820. Iteration 1 RMS(Cart)= 0.00873881 RMS(Int)= 0.00003337 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 R2 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R3 2.52252 -0.00197 -0.00064 -0.00171 -0.00236 2.52016 R4 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R5 2.84973 -0.00184 0.00003 -0.00582 -0.00579 2.84394 R6 2.07290 0.00044 -0.00042 0.00211 0.00169 2.07460 R7 2.07513 0.00058 -0.00043 0.00253 0.00209 2.07723 R8 2.93472 -0.00153 0.00000 -0.00546 -0.00546 2.92926 R9 2.07513 0.00058 -0.00043 0.00253 0.00209 2.07723 R10 2.07290 0.00044 -0.00042 0.00211 0.00169 2.07460 R11 2.84973 -0.00184 0.00003 -0.00582 -0.00579 2.84394 R12 2.06297 0.00001 -0.00051 0.00110 0.00059 2.06356 R13 2.52252 -0.00197 -0.00064 -0.00171 -0.00236 2.52016 R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456 R15 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756 A1 2.02934 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A3 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A4 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A5 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A6 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A7 1.91494 0.00003 0.00008 0.00119 0.00126 1.91621 A8 1.91881 -0.00021 0.00001 -0.00111 -0.00110 1.91771 A9 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A10 1.87037 -0.00024 0.00017 -0.00541 -0.00524 1.86514 A11 1.91176 -0.00009 -0.00004 0.00034 0.00029 1.91206 A12 1.88595 0.00013 0.00009 0.00119 0.00128 1.88722 A13 1.88595 0.00013 0.00009 0.00119 0.00128 1.88722 A14 1.91176 -0.00009 -0.00004 0.00034 0.00029 1.91206 A15 1.95967 0.00036 -0.00030 0.00338 0.00308 1.96275 A16 1.87037 -0.00024 0.00017 -0.00541 -0.00524 1.86514 A17 1.91881 -0.00021 0.00001 -0.00111 -0.00110 1.91771 A18 1.91494 0.00003 0.00008 0.00119 0.00126 1.91621 A19 2.01425 0.00077 0.00003 0.00468 0.00471 2.01895 A20 2.18532 -0.00001 -0.00013 0.00025 0.00012 2.18543 A21 2.08343 -0.00076 0.00010 -0.00486 -0.00477 2.07866 A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00162 2.12310 A24 2.02934 0.00044 0.00001 0.00268 0.00270 2.03203 D1 3.14126 0.00001 0.00000 -0.00037 -0.00037 3.14090 D2 -0.02234 0.00008 0.00006 0.00304 0.00309 -0.01925 D3 0.00309 0.00010 0.00000 0.00247 0.00248 0.00556 D4 3.12267 0.00017 0.00006 0.00588 0.00594 3.12860 D5 0.11747 0.00006 0.00001 -0.01380 -0.01379 0.10368 D6 2.17023 -0.00035 0.00028 -0.02035 -0.02007 2.15016 D7 -2.01280 -0.00010 0.00021 -0.01737 -0.01717 -2.02998 D8 -3.04536 0.00011 0.00007 -0.01061 -0.01054 -3.05590 D9 -0.99260 -0.00030 0.00034 -0.01716 -0.01682 -1.00942 D10 1.10755 -0.00004 0.00027 -0.01419 -0.01392 1.09363 D11 1.02251 -0.00005 0.00011 -0.00155 -0.00145 1.02106 D12 -1.00951 0.00022 -0.00013 0.00404 0.00392 -1.00559 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11494 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00951 -0.00022 0.00013 -0.00404 -0.00392 1.00559 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11494 D19 -1.02251 0.00005 -0.00011 0.00155 0.00145 -1.02106 D20 -1.10755 0.00004 -0.00027 0.01419 0.01392 -1.09363 D21 2.01280 0.00010 -0.00021 0.01737 0.01717 2.02998 D22 0.99260 0.00030 -0.00034 0.01716 0.01682 1.00942 D23 -2.17023 0.00035 -0.00028 0.02035 0.02007 -2.15016 D24 3.04536 -0.00011 -0.00007 0.01061 0.01054 3.05590 D25 -0.11747 -0.00006 -0.00001 0.01380 0.01379 -0.10368 D26 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12860 D27 0.02234 -0.00008 -0.00006 -0.00304 -0.00309 0.01925 D28 -0.00309 -0.00010 0.00000 -0.00247 -0.00248 -0.00556 D29 -3.14126 -0.00001 0.00000 0.00037 0.00037 -3.14090 Item Value Threshold Converged? Maximum Force 0.001971 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.025111 0.001800 NO RMS Displacement 0.008740 0.001200 NO Predicted change in Energy=-5.057505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987735 0.223903 -0.142867 2 1 0 -3.013676 1.312401 -0.139634 3 1 0 -3.914944 -0.281441 -0.401659 4 6 0 -1.878209 -0.450445 0.161643 5 1 0 -1.899096 -1.542120 0.145941 6 6 0 -0.553907 0.171433 0.514293 7 1 0 -0.662797 1.261400 0.587390 8 1 0 -0.225580 -0.183173 1.501584 9 6 0 0.553907 -0.171433 -0.514293 10 1 0 0.225580 0.183173 -1.501584 11 1 0 0.662797 -1.261400 -0.587390 12 6 0 1.878209 0.450445 -0.161643 13 1 0 1.899096 1.542120 -0.145941 14 6 0 2.987735 -0.223903 0.142867 15 1 0 3.914944 0.281441 0.401659 16 1 0 3.013676 -1.312401 0.139634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088812 0.000000 3 H 1.087227 1.849668 0.000000 4 C 1.333611 2.118414 2.119944 0.000000 5 H 2.094607 3.077682 2.439841 1.091988 0.000000 6 C 2.521534 2.789246 3.512924 1.504949 2.209407 7 H 2.648587 2.461259 3.732966 2.142171 3.095648 8 H 3.240282 3.564241 4.152517 2.144308 2.546598 9 C 3.582942 3.881981 4.471624 2.539669 2.886505 10 H 3.489006 3.690914 4.309251 2.755671 3.194561 11 H 3.966120 4.510144 4.685140 2.770453 2.679529 12 C 4.871250 4.967292 5.844133 3.876440 4.281699 13 H 5.061504 4.918144 6.098674 4.281699 4.901427 14 C 5.999034 6.201368 6.924363 4.871250 5.061504 15 H 6.924363 7.025785 7.891091 5.844133 6.098674 16 H 6.201368 6.580012 7.025785 4.967292 4.918144 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764568 0.000000 9 C 1.550096 2.178781 2.161365 0.000000 10 H 2.161365 2.513086 3.058884 1.099221 0.000000 11 H 2.178781 3.082504 2.513086 1.097829 1.764568 12 C 2.539669 2.770453 2.755671 1.504949 2.144308 13 H 2.886505 2.679529 3.194561 2.209407 2.546598 14 C 3.582942 3.966120 3.489006 2.521534 3.240282 15 H 4.471624 4.685140 4.309251 3.512924 4.152517 16 H 3.881981 4.510144 3.690914 2.789246 3.564241 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 H 3.095648 1.091988 0.000000 14 C 2.648587 1.333611 2.094607 0.000000 15 H 3.732966 2.119944 2.439841 1.087227 0.000000 16 H 2.461259 2.118414 3.077682 1.088812 1.849668 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987735 0.223903 -0.142867 2 1 0 -3.013676 1.312401 -0.139634 3 1 0 -3.914944 -0.281441 -0.401659 4 6 0 -1.878209 -0.450445 0.161643 5 1 0 -1.899096 -1.542120 0.145941 6 6 0 -0.553907 0.171433 0.514293 7 1 0 -0.662797 1.261400 0.587390 8 1 0 -0.225580 -0.183173 1.501584 9 6 0 0.553907 -0.171433 -0.514293 10 1 0 0.225580 0.183173 -1.501584 11 1 0 0.662797 -1.261400 -0.587390 12 6 0 1.878209 0.450445 -0.161643 13 1 0 1.899096 1.542120 -0.145941 14 6 0 2.987735 -0.223903 0.142867 15 1 0 3.914944 0.281441 0.401659 16 1 0 3.013676 -1.312401 0.139634 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0034300 1.3411132 1.3222510 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715256405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611679314 A.U. after 9 cycles Convg = 0.7621D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000276267 -0.000057396 0.000121393 2 1 0.000071394 -0.000190085 -0.000048747 3 1 0.000231452 0.000049747 0.000102238 4 6 0.000288160 0.000291284 0.000187691 5 1 -0.000115276 0.000135944 -0.000178135 6 6 -0.000121027 -0.000549139 -0.000955649 7 1 0.000020469 -0.000014089 0.000096025 8 1 -0.000045890 0.000183810 0.000192542 9 6 0.000121027 0.000549139 0.000955649 10 1 0.000045890 -0.000183810 -0.000192542 11 1 -0.000020469 0.000014089 -0.000096025 12 6 -0.000288160 -0.000291284 -0.000187691 13 1 0.000115276 -0.000135944 0.000178135 14 6 0.000276267 0.000057396 -0.000121393 15 1 -0.000231452 -0.000049747 -0.000102238 16 1 -0.000071394 0.000190085 0.000048747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955649 RMS 0.000272591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000403301 RMS 0.000140764 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01706 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04985 0.05405 0.09172 0.09291 Eigenvalues --- 0.12813 0.12879 0.15542 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21288 0.21948 Eigenvalues --- 0.22000 0.22038 0.27159 0.31459 0.31848 Eigenvalues --- 0.35055 0.35331 0.35425 0.35478 0.36367 Eigenvalues --- 0.36431 0.36648 0.36712 0.36807 0.37332 Eigenvalues --- 0.62900 0.681341000.000001000.000001000.00000 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=-1.53883950D-05. Quartic linear search produced a step of 0.49794. Iteration 1 RMS(Cart)= 0.01111754 RMS(Int)= 0.00004399 Iteration 2 RMS(Cart)= 0.00006205 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R2 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R3 2.52016 -0.00016 -0.00117 0.00084 -0.00033 2.51983 R4 2.06356 -0.00013 0.00029 -0.00043 -0.00014 2.06342 R5 2.84394 -0.00031 -0.00288 0.00053 -0.00235 2.84159 R6 2.07460 -0.00001 0.00084 -0.00038 0.00046 2.07506 R7 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R8 2.92926 -0.00040 -0.00272 -0.00030 -0.00302 2.92624 R9 2.07723 0.00010 0.00104 -0.00004 0.00100 2.07823 R10 2.07460 -0.00001 0.00084 -0.00038 0.00046 2.07506 R11 2.84394 -0.00031 -0.00288 0.00053 -0.00235 2.84159 R12 2.06356 -0.00013 0.00029 -0.00043 -0.00014 2.06342 R13 2.52016 -0.00016 -0.00117 0.00084 -0.00033 2.51983 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05375 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 2.03203 0.00008 0.00134 -0.00016 0.00118 2.03322 A2 2.12310 -0.00002 -0.00080 0.00036 -0.00045 2.12266 A3 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A4 2.07866 -0.00024 -0.00237 -0.00045 -0.00283 2.07583 A5 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A6 2.01895 0.00009 0.00234 -0.00060 0.00174 2.02069 A7 1.91621 -0.00012 0.00063 -0.00104 -0.00042 1.91579 A8 1.91771 -0.00010 -0.00055 -0.00012 -0.00067 1.91704 A9 1.96275 0.00033 0.00153 0.00213 0.00366 1.96641 A10 1.86514 -0.00006 -0.00261 -0.00135 -0.00396 1.86118 A11 1.91206 -0.00003 0.00015 0.00039 0.00053 1.91259 A12 1.88722 -0.00004 0.00064 -0.00017 0.00046 1.88768 A13 1.88722 -0.00004 0.00064 -0.00017 0.00046 1.88768 A14 1.91206 -0.00003 0.00015 0.00039 0.00053 1.91259 A15 1.96275 0.00033 0.00153 0.00213 0.00366 1.96641 A16 1.86514 -0.00006 -0.00261 -0.00135 -0.00396 1.86118 A17 1.91771 -0.00010 -0.00055 -0.00012 -0.00067 1.91704 A18 1.91621 -0.00012 0.00063 -0.00104 -0.00042 1.91579 A19 2.01895 0.00009 0.00234 -0.00060 0.00174 2.02069 A20 2.18543 0.00015 0.00006 0.00106 0.00112 2.18655 A21 2.07866 -0.00024 -0.00237 -0.00045 -0.00283 2.07583 A22 2.12803 -0.00006 -0.00054 -0.00019 -0.00073 2.12730 A23 2.12310 -0.00002 -0.00080 0.00036 -0.00045 2.12266 A24 2.03203 0.00008 0.00134 -0.00016 0.00118 2.03322 D1 3.14090 0.00005 -0.00018 0.00205 0.00187 -3.14042 D2 -0.01925 0.00007 0.00154 0.00231 0.00385 -0.01540 D3 0.00556 0.00002 0.00123 -0.00035 0.00089 0.00645 D4 3.12860 0.00004 0.00296 -0.00009 0.00287 3.13147 D5 0.10368 0.00002 -0.00687 -0.01114 -0.01801 0.08567 D6 2.15016 -0.00019 -0.00999 -0.01346 -0.02346 2.12670 D7 -2.02998 -0.00009 -0.00855 -0.01235 -0.02091 -2.05088 D8 -3.05590 0.00004 -0.00525 -0.01088 -0.01613 -3.07203 D9 -1.00942 -0.00017 -0.00837 -0.01321 -0.02158 -1.03100 D10 1.09363 -0.00007 -0.00693 -0.01210 -0.01903 1.07460 D11 1.02106 -0.00006 -0.00072 -0.00109 -0.00181 1.01925 D12 -1.00559 0.00006 0.00195 0.00040 0.00235 -1.00324 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11494 -0.00011 -0.00267 -0.00149 -0.00417 -1.11910 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00559 -0.00006 -0.00195 -0.00040 -0.00235 1.00324 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11494 0.00011 0.00267 0.00149 0.00417 1.11910 D19 -1.02106 0.00006 0.00072 0.00109 0.00181 -1.01925 D20 -1.09363 0.00007 0.00693 0.01210 0.01903 -1.07460 D21 2.02998 0.00009 0.00855 0.01235 0.02091 2.05088 D22 1.00942 0.00017 0.00837 0.01321 0.02158 1.03100 D23 -2.15016 0.00019 0.00999 0.01346 0.02346 -2.12670 D24 3.05590 -0.00004 0.00525 0.01088 0.01613 3.07203 D25 -0.10368 -0.00002 0.00687 0.01114 0.01801 -0.08567 D26 -3.12860 -0.00004 -0.00296 0.00009 -0.00287 -3.13147 D27 0.01925 -0.00007 -0.00154 -0.00231 -0.00385 0.01540 D28 -0.00556 -0.00002 -0.00123 0.00035 -0.00089 -0.00645 D29 -3.14090 -0.00005 0.00018 -0.00205 -0.00187 3.14042 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030438 0.001800 NO RMS Displacement 0.011110 0.001200 NO Predicted change in Energy=-1.620838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993419 0.224460 -0.138581 2 1 0 -3.022862 1.312545 -0.128069 3 1 0 -3.919323 -0.283146 -0.395801 4 6 0 -1.879777 -0.447616 0.154968 5 1 0 -1.899253 -1.539067 0.129834 6 6 0 -0.557323 0.174848 0.508213 7 1 0 -0.666110 1.265515 0.574384 8 1 0 -0.235817 -0.170376 1.501645 9 6 0 0.557323 -0.174848 -0.508213 10 1 0 0.235817 0.170376 -1.501645 11 1 0 0.666110 -1.265515 -0.574384 12 6 0 1.879777 0.447616 -0.154968 13 1 0 1.899253 1.539067 -0.129834 14 6 0 2.993419 -0.224460 0.138581 15 1 0 3.919323 0.283146 0.395801 16 1 0 3.022862 -1.312545 0.128069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088535 0.000000 3 H 1.086795 1.849744 0.000000 4 C 1.333437 2.117763 2.118996 0.000000 5 H 2.092671 3.075826 2.436044 1.091915 0.000000 6 C 2.520985 2.788923 3.511416 1.503705 2.209401 7 H 2.647353 2.459661 3.731354 2.140961 3.095795 8 H 3.232739 3.552836 4.145025 2.143129 2.553860 9 C 3.592192 3.895456 4.479367 2.540407 2.881487 10 H 3.505543 3.716215 4.323629 2.757176 3.184721 11 H 3.975185 4.522622 4.692881 2.771724 2.674293 12 C 4.878330 4.978423 5.849921 3.877080 4.278913 13 H 5.066213 4.927326 6.103035 4.278913 4.896018 14 C 6.010039 6.215233 6.933614 4.878330 5.066213 15 H 6.933614 7.037616 7.898841 5.849921 6.103035 16 H 6.215233 6.596021 7.037616 4.978423 4.927326 6 7 8 9 10 6 C 0.000000 7 H 1.098074 0.000000 8 H 1.099751 1.762597 0.000000 9 C 1.548498 2.177946 2.160699 0.000000 10 H 2.160699 2.514497 3.059134 1.099751 0.000000 11 H 2.177946 3.082302 2.514497 1.098074 1.762597 12 C 2.540407 2.771724 2.757176 1.503705 2.143129 13 H 2.881487 2.674293 3.184721 2.209401 2.553860 14 C 3.592192 3.975185 3.505543 2.520985 3.232739 15 H 4.479367 4.692881 4.323629 3.511416 4.145025 16 H 3.895456 4.522622 3.716215 2.788923 3.552836 11 12 13 14 15 11 H 0.000000 12 C 2.140961 0.000000 13 H 3.095795 1.091915 0.000000 14 C 2.647353 1.333437 2.092671 0.000000 15 H 3.731354 2.118996 2.436044 1.086795 0.000000 16 H 2.459661 2.117763 3.075826 1.088535 1.849744 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993419 0.224460 -0.138581 2 1 0 -3.022862 1.312545 -0.128069 3 1 0 -3.919323 -0.283146 -0.395801 4 6 0 -1.879777 -0.447616 0.154968 5 1 0 -1.899253 -1.539067 0.129834 6 6 0 -0.557323 0.174848 0.508213 7 1 0 -0.666110 1.265515 0.574384 8 1 0 -0.235817 -0.170376 1.501645 9 6 0 0.557323 -0.174848 -0.508213 10 1 0 0.235817 0.170376 -1.501645 11 1 0 0.666110 -1.265515 -0.574384 12 6 0 1.879777 0.447616 -0.154968 13 1 0 1.899253 1.539067 -0.129834 14 6 0 2.993419 -0.224460 0.138581 15 1 0 3.919323 0.283146 0.395801 16 1 0 3.022862 -1.312545 0.128069 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1642355 1.3377018 1.3180369 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5522368080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.611698269 A.U. after 9 cycles Convg = 0.6824D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031849 0.000148350 0.000070008 2 1 -0.000047380 -0.000001279 -0.000030352 3 1 -0.000037085 -0.000000992 0.000022468 4 6 -0.000184436 -0.000239568 -0.000138031 5 1 0.000110931 0.000028848 -0.000014950 6 6 0.000316938 0.000214564 0.000241222 7 1 -0.000020830 -0.000063299 -0.000079897 8 1 -0.000064906 0.000004434 -0.000043997 9 6 -0.000316938 -0.000214564 -0.000241222 10 1 0.000064906 -0.000004434 0.000043997 11 1 0.000020830 0.000063299 0.000079897 12 6 0.000184436 0.000239568 0.000138031 13 1 -0.000110931 -0.000028848 0.000014950 14 6 0.000031849 -0.000148350 -0.000070008 15 1 0.000037085 0.000000992 -0.000022468 16 1 0.000047380 0.000001279 0.000030352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316938 RMS 0.000125576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220041 RMS 0.000061830 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.17D+00 RLast= 7.09D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00325 0.00648 0.01692 0.01703 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05425 0.09186 0.09333 Eigenvalues --- 0.12841 0.12906 0.15937 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16882 0.21791 0.21943 Eigenvalues --- 0.22000 0.22046 0.27187 0.31459 0.33637 Eigenvalues --- 0.35280 0.35331 0.35425 0.35791 0.36367 Eigenvalues --- 0.36516 0.36648 0.36748 0.36807 0.37485 Eigenvalues --- 0.62900 0.695621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.75264347D-06. Quartic linear search produced a step of 0.21888. Iteration 1 RMS(Cart)= 0.00564314 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 R2 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R3 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R4 2.06342 -0.00003 -0.00003 0.00001 -0.00002 2.06340 R5 2.84159 0.00022 -0.00051 0.00059 0.00007 2.84166 R6 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R7 2.07823 -0.00006 0.00022 -0.00010 0.00011 2.07834 R8 2.92624 0.00000 -0.00066 -0.00014 -0.00080 2.92544 R9 2.07823 -0.00006 0.00022 -0.00010 0.00011 2.07834 R10 2.07506 -0.00007 0.00010 -0.00010 0.00000 2.07506 R11 2.84159 0.00022 -0.00051 0.00059 0.00007 2.84166 R12 2.06342 -0.00003 -0.00003 0.00001 -0.00002 2.06340 R13 2.51983 0.00016 -0.00007 0.00017 0.00010 2.51993 R14 2.05375 0.00003 -0.00018 0.00014 -0.00003 2.05371 R15 2.05703 0.00000 -0.00011 0.00007 -0.00005 2.05699 A1 2.03322 -0.00005 0.00026 -0.00024 0.00001 2.03323 A2 2.12266 0.00006 -0.00010 0.00038 0.00029 2.12294 A3 2.12730 -0.00002 -0.00016 -0.00014 -0.00030 2.12700 A4 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07590 A5 2.18655 0.00000 0.00024 -0.00012 0.00013 2.18668 A6 2.02069 -0.00010 0.00038 -0.00055 -0.00017 2.02052 A7 1.91579 -0.00001 -0.00009 -0.00010 -0.00020 1.91559 A8 1.91704 -0.00002 -0.00015 -0.00037 -0.00051 1.91653 A9 1.96641 -0.00004 0.00080 -0.00050 0.00030 1.96671 A10 1.86118 0.00002 -0.00087 0.00061 -0.00026 1.86092 A11 1.91259 0.00002 0.00012 0.00015 0.00026 1.91285 A12 1.88768 0.00003 0.00010 0.00028 0.00038 1.88806 A13 1.88768 0.00003 0.00010 0.00028 0.00038 1.88806 A14 1.91259 0.00002 0.00012 0.00015 0.00026 1.91285 A15 1.96641 -0.00004 0.00080 -0.00050 0.00030 1.96671 A16 1.86118 0.00002 -0.00087 0.00061 -0.00026 1.86092 A17 1.91704 -0.00002 -0.00015 -0.00037 -0.00051 1.91653 A18 1.91579 -0.00001 -0.00009 -0.00010 -0.00020 1.91559 A19 2.02069 -0.00010 0.00038 -0.00055 -0.00017 2.02052 A20 2.18655 0.00000 0.00024 -0.00012 0.00013 2.18668 A21 2.07583 0.00011 -0.00062 0.00069 0.00007 2.07590 A22 2.12730 -0.00002 -0.00016 -0.00014 -0.00030 2.12700 A23 2.12266 0.00006 -0.00010 0.00038 0.00029 2.12294 A24 2.03322 -0.00005 0.00026 -0.00024 0.00001 2.03323 D1 -3.14042 0.00000 0.00041 -0.00049 -0.00008 -3.14050 D2 -0.01540 0.00003 0.00084 0.00115 0.00199 -0.01341 D3 0.00645 0.00001 0.00019 0.00015 0.00035 0.00680 D4 3.13147 0.00003 0.00063 0.00179 0.00242 3.13389 D5 0.08567 -0.00005 -0.00394 -0.00672 -0.01067 0.07501 D6 2.12670 -0.00004 -0.00513 -0.00626 -0.01140 2.11531 D7 -2.05088 -0.00005 -0.00458 -0.00649 -0.01107 -2.06195 D8 -3.07203 -0.00003 -0.00353 -0.00512 -0.00865 -3.08068 D9 -1.03100 -0.00002 -0.00472 -0.00466 -0.00938 -1.04038 D10 1.07460 -0.00002 -0.00417 -0.00489 -0.00906 1.06554 D11 1.01925 0.00003 -0.00040 0.00059 0.00019 1.01944 D12 -1.00324 -0.00002 0.00052 -0.00037 0.00014 -1.00309 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11910 0.00005 -0.00091 0.00096 0.00005 -1.11906 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00324 0.00002 -0.00052 0.00037 -0.00014 1.00309 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11910 -0.00005 0.00091 -0.00096 -0.00005 1.11906 D19 -1.01925 -0.00003 0.00040 -0.00059 -0.00019 -1.01944 D20 -1.07460 0.00002 0.00417 0.00489 0.00906 -1.06554 D21 2.05088 0.00005 0.00458 0.00649 0.01107 2.06195 D22 1.03100 0.00002 0.00472 0.00466 0.00938 1.04038 D23 -2.12670 0.00004 0.00513 0.00626 0.01140 -2.11531 D24 3.07203 0.00003 0.00353 0.00512 0.00865 3.08068 D25 -0.08567 0.00005 0.00394 0.00672 0.01067 -0.07501 D26 -3.13147 -0.00003 -0.00063 -0.00179 -0.00242 -3.13389 D27 0.01540 -0.00003 -0.00084 -0.00115 -0.00199 0.01341 D28 -0.00645 -0.00001 -0.00019 -0.00015 -0.00035 -0.00680 D29 3.14042 0.00000 -0.00041 0.00049 0.00008 3.14050 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014939 0.001800 NO RMS Displacement 0.005642 0.001200 NO Predicted change in Energy=-2.507272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996164 0.224883 -0.136717 2 1 0 -3.027868 1.312832 -0.121956 3 1 0 -3.921775 -0.283706 -0.392968 4 6 0 -1.880452 -0.446309 0.151177 5 1 0 -1.897947 -1.537680 0.121928 6 6 0 -0.558689 0.177027 0.505631 7 1 0 -0.667460 1.267957 0.567338 8 1 0 -0.240793 -0.164304 1.501634 9 6 0 0.558689 -0.177027 -0.505631 10 1 0 0.240793 0.164304 -1.501634 11 1 0 0.667460 -1.267957 -0.567338 12 6 0 1.880452 0.446309 -0.151177 13 1 0 1.897947 1.537680 -0.121928 14 6 0 2.996164 -0.224883 0.136717 15 1 0 3.921775 0.283706 0.392968 16 1 0 3.027868 -1.312832 0.121956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088511 0.000000 3 H 1.086777 1.849717 0.000000 4 C 1.333489 2.117957 2.118852 0.000000 5 H 2.092750 3.075974 2.435867 1.091902 0.000000 6 C 2.521148 2.789402 3.511425 1.503743 2.209311 7 H 2.646990 2.459404 3.731007 2.140852 3.095817 8 H 3.229200 3.547642 4.141667 2.142836 2.556542 9 C 3.596471 3.902598 4.483150 2.540338 2.877545 10 H 3.513482 3.729179 4.330915 2.757592 3.179136 11 H 3.979465 4.529270 4.696832 2.771863 2.670047 12 C 4.881662 4.984308 5.852968 3.877188 4.276341 13 H 5.067146 4.930944 6.104103 4.276341 4.891432 14 C 6.015400 6.222575 6.938437 4.881662 5.067146 15 H 6.938437 7.044274 7.903224 5.852968 6.104103 16 H 6.222575 6.604963 7.044274 4.984308 4.930944 6 7 8 9 10 6 C 0.000000 7 H 1.098074 0.000000 8 H 1.099812 1.762477 0.000000 9 C 1.548075 2.177770 2.160659 0.000000 10 H 2.160659 2.514681 3.059335 1.099812 0.000000 11 H 2.177770 3.082265 2.514681 1.098074 1.762477 12 C 2.540338 2.771863 2.757592 1.503743 2.142836 13 H 2.877545 2.670047 3.179136 2.209311 2.556542 14 C 3.596471 3.979465 3.513482 2.521148 3.229200 15 H 4.483150 4.696832 4.330915 3.511425 4.141667 16 H 3.902598 4.529270 3.729179 2.789402 3.547642 11 12 13 14 15 11 H 0.000000 12 C 2.140852 0.000000 13 H 3.095817 1.091902 0.000000 14 C 2.646990 1.333489 2.092750 0.000000 15 H 3.731007 2.118852 2.435867 1.086777 0.000000 16 H 2.459404 2.117957 3.075974 1.088511 1.849717 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996164 0.224883 -0.136717 2 1 0 -3.027868 1.312832 -0.121956 3 1 0 -3.921775 -0.283706 -0.392968 4 6 0 -1.880452 -0.446309 0.151177 5 1 0 -1.897947 -1.537680 0.121928 6 6 0 -0.558689 0.177027 0.505631 7 1 0 -0.667460 1.267957 0.567338 8 1 0 -0.240793 -0.164304 1.501634 9 6 0 0.558689 -0.177027 -0.505631 10 1 0 0.240793 0.164304 -1.501634 11 1 0 0.667460 -1.267957 -0.567338 12 6 0 1.880452 0.446309 -0.151177 13 1 0 1.897947 1.537680 -0.121928 14 6 0 2.996164 -0.224883 0.136717 15 1 0 3.921775 0.283706 0.392968 16 1 0 3.027868 -1.312832 0.121956 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2335688 1.3361063 1.3159949 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5236939437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611701682 A.U. after 8 cycles Convg = 0.4966D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026314 0.000066491 0.000066045 2 1 -0.000031545 0.000007039 -0.000022555 3 1 -0.000047902 0.000005158 -0.000018201 4 6 -0.000238045 -0.000160922 -0.000068746 5 1 0.000092719 0.000016860 -0.000001363 6 6 0.000212016 0.000214145 0.000262547 7 1 -0.000017205 -0.000056569 -0.000067364 8 1 -0.000037141 -0.000015722 -0.000061237 9 6 -0.000212016 -0.000214145 -0.000262547 10 1 0.000037141 0.000015722 0.000061237 11 1 0.000017205 0.000056569 0.000067364 12 6 0.000238045 0.000160922 0.000068746 13 1 -0.000092719 -0.000016860 0.000001363 14 6 -0.000026314 -0.000066491 -0.000066045 15 1 0.000047902 -0.000005158 0.000018201 16 1 0.000031545 -0.000007039 0.000022555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262547 RMS 0.000108590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000216937 RMS 0.000052444 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.36D+00 RLast= 3.53D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00229 0.00230 0.00648 0.01703 0.01743 Eigenvalues --- 0.03142 0.03198 0.03198 0.03289 0.04026 Eigenvalues --- 0.04028 0.05391 0.05392 0.09193 0.09338 Eigenvalues --- 0.12843 0.12906 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16314 0.21805 0.21943 Eigenvalues --- 0.22000 0.22084 0.27518 0.31459 0.32828 Eigenvalues --- 0.35134 0.35331 0.35425 0.35460 0.36367 Eigenvalues --- 0.36418 0.36648 0.36707 0.36807 0.37884 Eigenvalues --- 0.62900 0.686451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.15193649D-07. Quartic linear search produced a step of 0.55545. Iteration 1 RMS(Cart)= 0.00349141 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 R2 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05379 R3 2.51993 0.00008 0.00005 -0.00002 0.00003 2.51996 R4 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R5 2.84166 0.00022 0.00004 0.00060 0.00064 2.84231 R6 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R7 2.07834 -0.00006 0.00006 -0.00018 -0.00011 2.07823 R8 2.92544 0.00009 -0.00044 0.00044 0.00000 2.92544 R9 2.07834 -0.00006 0.00006 -0.00018 -0.00011 2.07823 R10 2.07506 -0.00006 0.00000 -0.00016 -0.00016 2.07490 R11 2.84166 0.00022 0.00004 0.00060 0.00064 2.84231 R12 2.06340 -0.00002 -0.00001 -0.00005 -0.00006 2.06333 R13 2.51993 0.00008 0.00005 -0.00002 0.00003 2.51996 R14 2.05371 0.00004 -0.00002 0.00010 0.00008 2.05379 R15 2.05699 0.00001 -0.00003 0.00000 -0.00002 2.05696 A1 2.03323 -0.00004 0.00001 -0.00023 -0.00023 2.03300 A2 2.12294 0.00003 0.00016 0.00007 0.00023 2.12317 A3 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A4 2.07590 0.00009 0.00004 0.00048 0.00052 2.07643 A5 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18670 A6 2.02052 -0.00009 -0.00010 -0.00045 -0.00054 2.01998 A7 1.91559 -0.00001 -0.00011 -0.00011 -0.00021 1.91538 A8 1.91653 -0.00001 -0.00029 -0.00015 -0.00044 1.91609 A9 1.96671 -0.00002 0.00017 -0.00023 -0.00006 1.96665 A10 1.86092 0.00003 -0.00014 0.00056 0.00042 1.86134 A11 1.91285 0.00001 0.00015 -0.00001 0.00013 1.91298 A12 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A13 1.88806 0.00001 0.00021 -0.00001 0.00020 1.88826 A14 1.91285 0.00001 0.00015 -0.00001 0.00013 1.91298 A15 1.96671 -0.00002 0.00017 -0.00023 -0.00006 1.96665 A16 1.86092 0.00003 -0.00014 0.00056 0.00042 1.86134 A17 1.91653 -0.00001 -0.00029 -0.00015 -0.00044 1.91609 A18 1.91559 -0.00001 -0.00011 -0.00011 -0.00021 1.91538 A19 2.02052 -0.00009 -0.00010 -0.00045 -0.00054 2.01998 A20 2.18668 0.00000 0.00007 -0.00005 0.00002 2.18670 A21 2.07590 0.00009 0.00004 0.00048 0.00052 2.07643 A22 2.12700 0.00001 -0.00017 0.00017 0.00000 2.12700 A23 2.12294 0.00003 0.00016 0.00007 0.00023 2.12317 A24 2.03323 -0.00004 0.00001 -0.00023 -0.00023 2.03300 D1 -3.14050 0.00001 -0.00005 0.00075 0.00070 -3.13979 D2 -0.01341 0.00001 0.00110 -0.00015 0.00096 -0.01245 D3 0.00680 -0.00001 0.00019 -0.00024 -0.00004 0.00676 D4 3.13389 -0.00001 0.00134 -0.00113 0.00021 3.13410 D5 0.07501 -0.00003 -0.00592 -0.00068 -0.00660 0.06840 D6 2.11531 0.00000 -0.00633 -0.00015 -0.00647 2.10883 D7 -2.06195 -0.00001 -0.00615 -0.00042 -0.00657 -2.06853 D8 -3.08068 -0.00003 -0.00481 -0.00154 -0.00635 -3.08703 D9 -1.04038 0.00000 -0.00521 -0.00101 -0.00622 -1.04660 D10 1.06554 -0.00002 -0.00503 -0.00129 -0.00632 1.05923 D11 1.01944 0.00002 0.00011 0.00035 0.00046 1.01990 D12 -1.00309 -0.00002 0.00008 -0.00030 -0.00022 -1.00332 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11906 0.00004 0.00003 0.00065 0.00068 -1.11838 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00309 0.00002 -0.00008 0.00030 0.00022 1.00332 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11906 -0.00004 -0.00003 -0.00065 -0.00068 1.11838 D19 -1.01944 -0.00002 -0.00011 -0.00035 -0.00046 -1.01990 D20 -1.06554 0.00002 0.00503 0.00129 0.00632 -1.05923 D21 2.06195 0.00001 0.00615 0.00042 0.00657 2.06853 D22 1.04038 0.00000 0.00521 0.00101 0.00622 1.04660 D23 -2.11531 0.00000 0.00633 0.00015 0.00647 -2.10883 D24 3.08068 0.00003 0.00481 0.00154 0.00635 3.08703 D25 -0.07501 0.00003 0.00592 0.00068 0.00660 -0.06840 D26 -3.13389 0.00001 -0.00134 0.00113 -0.00021 -3.13410 D27 0.01341 -0.00001 -0.00110 0.00015 -0.00096 0.01245 D28 -0.00680 0.00001 -0.00019 0.00024 0.00004 -0.00676 D29 3.14050 -0.00001 0.00005 -0.00075 -0.00070 3.13979 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009240 0.001800 NO RMS Displacement 0.003491 0.001200 NO Predicted change in Energy=-9.668141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088498 0.000000 3 H 1.086821 1.849614 0.000000 4 C 1.333507 2.118094 2.118907 0.000000 5 H 2.093056 3.076257 2.436389 1.091869 0.000000 6 C 2.521487 2.789886 3.511820 1.504084 2.209226 7 H 2.646918 2.459424 3.731028 2.140932 3.095738 8 H 3.227236 3.544696 4.140194 2.142771 2.558118 9 C 3.599219 3.907145 4.485394 2.540566 2.874617 10 H 3.518385 3.737136 4.335002 2.758096 3.175209 11 H 3.982208 4.533471 4.699249 2.772190 2.666906 12 C 4.884080 4.988299 5.855090 3.877751 4.274592 13 H 5.067441 4.932895 6.104360 4.274592 4.887910 14 C 6.018971 6.227371 6.941627 4.884080 5.067441 15 H 6.941627 7.048636 7.906120 5.855090 6.104360 16 H 6.227371 6.610745 7.048636 4.988299 4.932895 6 7 8 9 10 6 C 0.000000 7 H 1.097991 0.000000 8 H 1.099752 1.762637 0.000000 9 C 1.548075 2.177805 2.160763 0.000000 10 H 2.160763 2.514626 3.059439 1.099752 0.000000 11 H 2.177805 3.082255 2.514626 1.097991 1.762637 12 C 2.540566 2.772190 2.758096 1.504084 2.142771 13 H 2.874617 2.666906 3.175209 2.209226 2.558118 14 C 3.599219 3.982208 3.518385 2.521487 3.227236 15 H 4.485394 4.699249 4.335002 3.511820 4.140194 16 H 3.907145 4.533471 3.737136 2.789886 3.544696 11 12 13 14 15 11 H 0.000000 12 C 2.140932 0.000000 13 H 3.095738 1.091869 0.000000 14 C 2.646918 1.333507 2.093056 0.000000 15 H 3.731028 2.118907 2.436389 1.086821 0.000000 16 H 2.459424 2.118094 3.076257 1.088498 1.849614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712725 1.3349711 1.3145998 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4929546758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -234.611702752 A.U. after 7 cycles Convg = 0.7953D-08 -V/T = 2.0103 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023969 0.000003151 0.000003207 2 1 -0.000010681 0.000011730 0.000001925 3 1 -0.000024056 0.000004879 0.000002035 4 6 -0.000067834 -0.000034507 -0.000042305 5 1 0.000027727 -0.000003171 0.000018868 6 6 0.000055184 0.000069851 0.000107601 7 1 -0.000004900 -0.000013409 -0.000022850 8 1 0.000001859 -0.000005370 -0.000018874 9 6 -0.000055184 -0.000069851 -0.000107601 10 1 -0.000001859 0.000005370 0.000018874 11 1 0.000004900 0.000013409 0.000022850 12 6 0.000067834 0.000034507 0.000042305 13 1 -0.000027727 0.000003171 -0.000018868 14 6 -0.000023969 -0.000003151 -0.000003207 15 1 0.000024056 -0.000004879 -0.000002035 16 1 0.000010681 -0.000011730 -0.000001925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107601 RMS 0.000035818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060689 RMS 0.000016769 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.11D+00 RLast= 2.24D-02 DXMaxT set to 3.36D-01 Eigenvalues --- 0.00230 0.00233 0.00648 0.01704 0.01745 Eigenvalues --- 0.03143 0.03198 0.03198 0.03302 0.04027 Eigenvalues --- 0.04031 0.04907 0.05392 0.09216 0.09337 Eigenvalues --- 0.12842 0.12924 0.14780 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16084 0.21647 0.21944 Eigenvalues --- 0.22000 0.22057 0.27199 0.30168 0.31459 Eigenvalues --- 0.35042 0.35331 0.35417 0.35425 0.36367 Eigenvalues --- 0.36422 0.36648 0.36705 0.36807 0.37945 Eigenvalues --- 0.62900 0.680371000.000001000.000001000.00000 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=-1.04817945D-07. Quartic linear search produced a step of 0.13189. Iteration 1 RMS(Cart)= 0.00015995 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 R2 2.05379 0.00002 0.00001 0.00004 0.00005 2.05385 R3 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R4 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R5 2.84231 0.00006 0.00008 0.00017 0.00026 2.84256 R6 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R7 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R8 2.92544 0.00003 0.00000 0.00014 0.00014 2.92558 R9 2.07823 -0.00001 -0.00001 -0.00006 -0.00007 2.07816 R10 2.07490 -0.00002 -0.00002 -0.00005 -0.00007 2.07483 R11 2.84231 0.00006 0.00008 0.00017 0.00026 2.84256 R12 2.06333 0.00000 -0.00001 0.00000 -0.00001 2.06333 R13 2.51996 0.00002 0.00000 0.00001 0.00001 2.51997 R14 2.05379 0.00002 0.00001 0.00004 0.00005 2.05385 R15 2.05696 0.00001 0.00000 0.00003 0.00002 2.05699 A1 2.03300 -0.00002 -0.00003 -0.00011 -0.00013 2.03287 A2 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A3 2.12700 0.00001 0.00000 0.00010 0.00011 2.12711 A4 2.07643 0.00003 0.00007 0.00021 0.00028 2.07670 A5 2.18670 -0.00001 0.00000 -0.00005 -0.00004 2.18666 A6 2.01998 -0.00003 -0.00007 -0.00016 -0.00023 2.01975 A7 1.91538 0.00000 -0.00003 -0.00002 -0.00005 1.91533 A8 1.91609 0.00001 -0.00006 0.00010 0.00005 1.91613 A9 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A10 1.86134 0.00001 0.00006 0.00024 0.00029 1.86163 A11 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A12 1.88826 0.00000 0.00003 -0.00003 0.00000 1.88826 A13 1.88826 0.00000 0.00003 -0.00003 0.00000 1.88826 A14 1.91298 0.00001 0.00002 -0.00003 -0.00001 1.91297 A15 1.96665 -0.00003 -0.00001 -0.00023 -0.00024 1.96641 A16 1.86134 0.00001 0.00006 0.00024 0.00029 1.86163 A17 1.91609 0.00001 -0.00006 0.00010 0.00005 1.91613 A18 1.91538 0.00000 -0.00003 -0.00002 -0.00005 1.91533 A19 2.01998 -0.00003 -0.00007 -0.00016 -0.00023 2.01975 A20 2.18670 -0.00001 0.00000 -0.00005 -0.00004 2.18666 A21 2.07643 0.00003 0.00007 0.00021 0.00028 2.07670 A22 2.12700 0.00001 0.00000 0.00010 0.00011 2.12711 A23 2.12317 0.00000 0.00003 0.00000 0.00003 2.12320 A24 2.03300 -0.00002 -0.00003 -0.00011 -0.00013 2.03287 D1 -3.13979 -0.00001 0.00009 -0.00032 -0.00023 -3.14002 D2 -0.01245 0.00000 0.00013 -0.00015 -0.00003 -0.01248 D3 0.00676 0.00000 -0.00001 -0.00003 -0.00004 0.00672 D4 3.13410 0.00000 0.00003 0.00013 0.00016 3.13426 D5 0.06840 -0.00001 -0.00087 0.00043 -0.00044 0.06797 D6 2.10883 0.00001 -0.00085 0.00077 -0.00009 2.10874 D7 -2.06853 0.00000 -0.00087 0.00065 -0.00022 -2.06875 D8 -3.08703 -0.00001 -0.00084 0.00060 -0.00024 -3.08726 D9 -1.04660 0.00001 -0.00082 0.00093 0.00011 -1.04649 D10 1.05923 0.00000 -0.00083 0.00081 -0.00002 1.05921 D11 1.01990 0.00000 0.00006 0.00004 0.00010 1.02000 D12 -1.00332 -0.00001 -0.00003 -0.00021 -0.00024 -1.00356 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.11838 0.00001 0.00009 0.00025 0.00034 -1.11804 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.00332 0.00001 0.00003 0.00021 0.00024 1.00356 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.11838 -0.00001 -0.00009 -0.00025 -0.00034 1.11804 D19 -1.01990 0.00000 -0.00006 -0.00004 -0.00010 -1.02000 D20 -1.05923 0.00000 0.00083 -0.00081 0.00002 -1.05921 D21 2.06853 0.00000 0.00087 -0.00065 0.00022 2.06875 D22 1.04660 -0.00001 0.00082 -0.00093 -0.00011 1.04649 D23 -2.10883 -0.00001 0.00085 -0.00077 0.00009 -2.10874 D24 3.08703 0.00001 0.00084 -0.00060 0.00024 3.08726 D25 -0.06840 0.00001 0.00087 -0.00043 0.00044 -0.06797 D26 -3.13410 0.00000 -0.00003 -0.00013 -0.00016 -3.13426 D27 0.01245 0.00000 -0.00013 0.00015 0.00003 0.01248 D28 -0.00676 0.00000 0.00001 0.00003 0.00004 -0.00672 D29 3.13979 0.00001 -0.00009 0.00032 0.00023 3.14002 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-6.714378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5041 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.098 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0998 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0998 -DE/DX = 0.0 ! ! R10 R(9,11) 1.098 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5041 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6487 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8682 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9704 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2888 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7362 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.743 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7838 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.6807 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6471 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6059 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.1894 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.1894 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6059 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.6807 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6471 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7838 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.743 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.7362 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.2888 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9704 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8682 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6487 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4826 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.7133 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3872 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5708 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 3.9193 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 120.8271 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -118.5178 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -176.8736 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -59.9658 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 60.6893 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.4359 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.4859 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.0782 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.4859 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.0782 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.4359 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -60.6893 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 118.5178 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 59.9658 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -120.8271 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 176.8736 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -3.9193 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.5708 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.7133 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3872 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088498 0.000000 3 H 1.086821 1.849614 0.000000 4 C 1.333507 2.118094 2.118907 0.000000 5 H 2.093056 3.076257 2.436389 1.091869 0.000000 6 C 2.521487 2.789886 3.511820 1.504084 2.209226 7 H 2.646918 2.459424 3.731028 2.140932 3.095738 8 H 3.227236 3.544696 4.140194 2.142771 2.558118 9 C 3.599219 3.907145 4.485394 2.540566 2.874617 10 H 3.518385 3.737136 4.335002 2.758096 3.175209 11 H 3.982208 4.533471 4.699249 2.772190 2.666906 12 C 4.884080 4.988299 5.855090 3.877751 4.274592 13 H 5.067441 4.932895 6.104360 4.274592 4.887910 14 C 6.018971 6.227371 6.941627 4.884080 5.067441 15 H 6.941627 7.048636 7.906120 5.855090 6.104360 16 H 6.227371 6.610745 7.048636 4.988299 4.932895 6 7 8 9 10 6 C 0.000000 7 H 1.097991 0.000000 8 H 1.099752 1.762637 0.000000 9 C 1.548075 2.177805 2.160763 0.000000 10 H 2.160763 2.514626 3.059439 1.099752 0.000000 11 H 2.177805 3.082255 2.514626 1.097991 1.762637 12 C 2.540566 2.772190 2.758096 1.504084 2.142771 13 H 2.874617 2.666906 3.175209 2.209226 2.558118 14 C 3.599219 3.982208 3.518385 2.521487 3.227236 15 H 4.485394 4.699249 4.335002 3.511820 4.140194 16 H 3.907145 4.533471 3.737136 2.789886 3.544696 11 12 13 14 15 11 H 0.000000 12 C 2.140932 0.000000 13 H 3.095738 1.091869 0.000000 14 C 2.646918 1.333507 2.093056 0.000000 15 H 3.731028 2.118907 2.436389 1.086821 0.000000 16 H 2.459424 2.118094 3.076257 1.088498 1.849614 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998002 0.225126 -0.135289 2 1 0 -3.031111 1.312983 -0.118030 3 1 0 -3.923327 -0.283892 -0.391914 4 6 0 -1.881083 -0.445512 0.149279 5 1 0 -1.896704 -1.536793 0.117039 6 6 0 -0.559422 0.178549 0.504284 7 1 0 -0.668206 1.269568 0.562826 8 1 0 -0.243593 -0.160543 1.501642 9 6 0 0.559422 -0.178549 -0.504284 10 1 0 0.243593 0.160543 -1.501642 11 1 0 0.668206 -1.269568 -0.562826 12 6 0 1.881083 0.445512 -0.149279 13 1 0 1.896704 1.536793 -0.117039 14 6 0 2.998002 -0.225126 0.135289 15 1 0 3.923327 0.283892 0.391914 16 1 0 3.031111 -1.312983 0.118030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2712725 1.3349711 1.3145998 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80865 -0.76795 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47487 -0.45812 -0.43916 Alpha occ. eigenvalues -- -0.40097 -0.39954 -0.38021 -0.35063 -0.33824 Alpha occ. eigenvalues -- -0.32903 -0.25911 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15795 0.18783 0.18831 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24366 0.29688 0.31247 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51645 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54848 0.58045 0.60569 0.60754 Alpha virt. eigenvalues -- 0.65079 0.66974 0.67849 0.68782 0.70388 Alpha virt. eigenvalues -- 0.74652 0.76294 0.79361 0.83499 0.84899 Alpha virt. eigenvalues -- 0.86694 0.87554 0.90037 0.90127 0.93153 Alpha virt. eigenvalues -- 0.93339 0.95920 0.96568 0.99381 1.10447 Alpha virt. eigenvalues -- 1.17512 1.18926 1.30466 1.30984 1.33686 Alpha virt. eigenvalues -- 1.37831 1.47352 1.48763 1.60911 1.62158 Alpha virt. eigenvalues -- 1.67722 1.71126 1.75441 1.85551 1.90205 Alpha virt. eigenvalues -- 1.91170 1.94120 1.98940 1.99925 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13634 2.20155 2.23366 2.25382 Alpha virt. eigenvalues -- 2.34899 2.35732 2.41822 2.46373 2.51930 Alpha virt. eigenvalues -- 2.59889 2.61742 2.78452 2.78816 2.85137 Alpha virt. eigenvalues -- 2.93624 4.10566 4.12838 4.18608 4.32170 Alpha virt. eigenvalues -- 4.39389 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007028 0.368724 0.365380 0.685004 -0.047498 -0.032354 2 H 0.368724 0.574898 -0.043771 -0.035280 0.006122 -0.012411 3 H 0.365380 -0.043771 0.568437 -0.024701 -0.008204 0.004905 4 C 0.685004 -0.035280 -0.024701 4.770324 0.367106 0.388372 5 H -0.047498 0.006122 -0.008204 0.367106 0.610150 -0.056887 6 C -0.032354 -0.012411 0.004905 0.388372 -0.056887 5.054571 7 H -0.006779 0.007092 0.000054 -0.037938 0.005400 0.367793 8 H 0.000826 0.000154 -0.000207 -0.032381 -0.001962 0.363097 9 C -0.001604 0.000191 -0.000102 -0.041043 -0.002102 0.351931 10 H 0.001656 0.000066 -0.000051 0.000499 -0.000168 -0.044003 11 H 0.000082 0.000020 0.000005 -0.002061 0.004038 -0.038452 12 C -0.000045 -0.000008 0.000002 0.003962 0.000030 -0.041043 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002102 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001604 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000102 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006779 0.000826 -0.001604 0.001656 0.000082 -0.000045 2 H 0.007092 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000102 -0.000051 0.000005 0.000002 4 C -0.037938 -0.032381 -0.041043 0.000499 -0.002061 0.003962 5 H 0.005400 -0.001962 -0.002102 -0.000168 0.004038 0.000030 6 C 0.367793 0.363097 0.351931 -0.044003 -0.038452 -0.041043 7 H 0.597728 -0.035506 -0.038452 -0.004592 0.005353 -0.002061 8 H -0.035506 0.596301 -0.044003 0.006301 -0.004592 0.000499 9 C -0.038452 -0.044003 5.054571 0.363097 0.367793 0.388372 10 H -0.004592 0.006301 0.363097 0.596301 -0.035506 -0.032381 11 H 0.005353 -0.004592 0.367793 -0.035506 0.597728 -0.037938 12 C -0.002061 0.000499 0.388372 -0.032381 -0.037938 4.770324 13 H 0.004038 -0.000168 -0.056887 -0.001962 0.005400 0.367106 14 C 0.000082 0.001656 -0.032354 0.000826 -0.006779 0.685004 15 H 0.000005 -0.000051 0.004905 -0.000207 0.000054 -0.024701 16 H 0.000020 0.000066 -0.012411 0.000154 0.007092 -0.035280 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002102 -0.001604 -0.000102 0.000191 7 H 0.004038 0.000082 0.000005 0.000020 8 H -0.000168 0.001656 -0.000051 0.000066 9 C -0.056887 -0.032354 0.004905 -0.012411 10 H -0.001962 0.000826 -0.000207 0.000154 11 H 0.005400 -0.006779 0.000054 0.007092 12 C 0.367106 0.685004 -0.024701 -0.035280 13 H 0.610150 -0.047498 -0.008204 0.006122 14 C -0.047498 5.007028 0.365380 0.368724 15 H -0.008204 0.365380 0.568437 -0.043771 16 H 0.006122 0.368724 -0.043771 0.574898 Mulliken atomic charges: 1 1 C -0.340420 2 H 0.134203 3 H 0.138254 4 C -0.041840 5 H 0.123969 6 C -0.301901 7 H 0.137763 8 H 0.149973 9 C -0.301901 10 H 0.149973 11 H 0.137763 12 C -0.041840 13 H 0.123969 14 C -0.340420 15 H 0.138254 16 H 0.134203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067963 2 H 0.000000 3 H 0.000000 4 C 0.082128 5 H 0.000000 6 C -0.014165 7 H 0.000000 8 H 0.000000 9 C -0.014165 10 H 0.000000 11 H 0.000000 12 C 0.082128 13 H 0.000000 14 C -0.067963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 926.1502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3808 YY= -35.7641 ZZ= -40.5727 XY= 0.0871 XZ= 1.1511 YZ= -0.1049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1416 YY= 2.4751 ZZ= -2.3335 XY= 0.0871 XZ= 1.1511 YZ= -0.1049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2168 YYYY= -100.1721 ZZZZ= -84.2141 XXXY= 8.2049 XXXZ= 27.9077 YYYX= 0.5131 YYYZ= -0.9492 ZZZX= -0.2435 ZZZY= -2.0334 XXYY= -187.2524 XXZZ= -215.7586 YYZZ= -33.3409 XXYZ= 1.7258 YYXZ= 0.3381 ZZXY= 0.8829 N-N= 2.114929546758D+02 E-N=-9.649528528864D+02 KE= 2.322235387766D+02 Symmetry AG KE= 1.176808755735D+02 Symmetry AU KE= 1.145426632031D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H10|PCUSER|17-Mar-2011|0||# opt rb 3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-2.9980022 372,0.2251256669,-0.1352888337|H,-3.0311105686,1.3129833748,-0.1180298 767|H,-3.9233265657,-0.283891737,-0.391914094|C,-1.8810832396,-0.44551 19607,0.1492785395|H,-1.8967041528,-1.5367929054,0.1170385276|C,-0.559 4216395,0.1785489894,0.5042837619|H,-0.6682062109,1.2695677607,0.56282 57449|H,-0.2435931021,-0.1605429825,1.5016423309|C,0.5594216395,-0.178 5489894,-0.5042837619|H,0.2435931021,0.1605429825,-1.5016423309|H,0.66 82062109,-1.2695677607,-0.5628257449|C,1.8810832396,0.4455119607,-0.14 92785395|H,1.8967041528,1.5367929054,-0.1170385276|C,2.9980022372,-0.2 251256669,0.1352888337|H,3.9233265657,0.283891737,0.391914094|H,3.0311 105686,-1.3129833748,0.1180298767||Version=IA32W-G03RevE.01|State=1-AG |HF=-234.6117028|RMSD=7.953e-009|RMSF=3.582e-005|Thermal=0.|Dipole=0., 0.,0.|PG=CI [X(C6H10)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 11:06:36 2011.