Entering Link 1 = C:\G03W\l1.exe PID= 4540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\3RD YEAR COMPUTATIONAL LAB\Mod3\Cope\Optimisation reactants+products\ant iA_opt.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=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=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Anti A reactant opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.32592 H 0.92404 0. -0.59359 H -0.92401 0. -0.59362 H -0.92404 0. 1.9195 C 1.29567 0. 2.15829 C 0.98361 0. 3.62573 H 1.88881 0.90493 1.88026 H 1.88888 -0.90486 1.88019 H 0.39034 0.90498 3.90342 H 0.39025 -0.90492 3.90343 C 2.27894 -0.00008 4.45863 C 2.27836 -0.0001 5.78455 H 3.20322 -0.00013 3.86542 H 3.20214 -0.00016 6.37854 H 1.35409 -0.00005 6.37776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.5002 estimate D2E/DX2 ! ! R7 R(6,8) 1.1171 estimate D2E/DX2 ! ! R8 R(6,9) 1.1171 estimate D2E/DX2 ! ! R9 R(7,10) 1.1172 estimate D2E/DX2 ! ! R10 R(7,11) 1.1172 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.718 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 110.7128 estimate D2E/DX2 ! ! A8 A(2,6,8) 108.191 estimate D2E/DX2 ! ! A9 A(2,6,9) 108.1922 estimate D2E/DX2 ! ! A10 A(7,6,8) 110.7242 estimate D2E/DX2 ! ! A11 A(7,6,9) 110.7288 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.193 estimate D2E/DX2 ! ! A13 A(6,7,10) 110.7071 estimate D2E/DX2 ! ! A14 A(6,7,11) 110.7081 estimate D2E/DX2 ! ! A15 A(6,7,12) 110.7359 estimate D2E/DX2 ! ! A16 A(10,7,11) 108.1987 estimate D2E/DX2 ! ! A17 A(10,7,12) 108.1971 estimate D2E/DX2 ! ! A18 A(11,7,12) 108.1957 estimate D2E/DX2 ! ! A19 A(7,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(7,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 58.5012 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -58.4948 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -121.4988 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 121.5052 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -59.9975 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 59.992 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 179.9967 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 59.9967 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 179.9862 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0091 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -179.9962 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0066 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 59.998 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -180.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 58.5041 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -121.4959 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -58.5038 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 121.4962 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.325916 3 1 0 0.924038 0.000000 -0.593585 4 1 0 -0.924014 0.000000 -0.593616 5 1 0 -0.924038 0.000000 1.919501 6 6 0 1.295665 0.000000 2.158293 7 6 0 0.983614 0.000000 3.625731 8 1 0 1.888807 0.904929 1.880260 9 1 0 1.888876 -0.904856 1.880192 10 1 0 0.390336 0.904978 3.903425 11 1 0 0.390252 -0.904921 3.903425 12 6 0 2.278944 -0.000083 4.458629 13 6 0 2.278363 -0.000099 5.784545 14 1 0 3.203218 -0.000128 3.865419 15 1 0 3.202140 -0.000158 6.378536 16 1 0 1.354088 -0.000054 6.377756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.517335 1.540000 2.776858 3.535531 2.232511 7 C 3.756783 2.501328 4.219736 4.630543 2.559366 8 H 2.814581 2.166514 2.805278 3.853689 2.955086 9 H 2.814558 2.166526 2.805218 3.853678 2.955130 10 H 4.025925 2.759510 4.618108 4.771779 2.546079 11 H 4.025904 2.759480 4.618107 4.771746 2.546016 12 C 5.007291 3.873949 5.230740 5.981983 4.087330 13 C 6.217065 5.007026 6.520333 7.136957 5.019356 14 H 5.020166 4.087748 5.007732 6.075939 4.562986 15 H 7.137185 5.981861 7.334863 8.101608 6.075223 16 H 6.519918 5.230167 6.984593 7.334151 5.006585 6 7 8 9 10 6 C 0.000000 7 C 1.500250 0.000000 8 H 1.117146 2.164472 0.000000 9 H 1.117140 2.164525 1.809785 0.000000 10 H 2.164276 1.117174 2.517660 3.100740 0.000000 11 H 2.164288 1.117173 3.100713 2.517805 1.809899 12 C 2.501677 1.540000 2.760298 2.760273 2.166616 13 C 3.757047 2.517311 4.026695 4.026694 2.814680 14 H 2.559890 2.232508 2.547089 2.546990 2.955159 15 H 4.630885 3.535505 4.772684 4.772655 3.853788 16 H 4.219868 2.776850 4.618700 4.618739 2.805391 11 12 13 14 15 11 H 0.000000 12 C 2.166597 0.000000 13 C 2.814654 1.325916 0.000000 14 H 2.955143 1.098263 2.130353 0.000000 15 H 3.853762 2.130336 1.098267 2.513117 0.000000 16 H 2.805366 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106128 0.122122 -0.000022 2 6 0 -1.892541 -0.411976 -0.000014 3 1 0 -3.277209 1.206982 0.000001 4 1 0 -4.021660 -0.484493 -0.000052 5 1 0 -1.721460 -1.496836 -0.000036 6 6 0 -0.608769 0.438629 0.000028 7 6 0 0.608651 -0.438092 0.000028 8 1 0 -0.624337 1.093494 0.904973 9 1 0 -0.624340 1.093627 -0.904812 10 1 0 0.623823 -1.092989 0.904991 11 1 0 0.623820 -1.093023 -0.904908 12 6 0 1.892766 0.411996 -0.000013 13 6 0 3.106118 -0.122635 -0.000021 14 1 0 1.722122 1.496921 -0.000035 15 1 0 4.021897 0.483613 -0.000050 16 1 0 3.276761 -1.207560 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1473579 1.2908213 1.2326341 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.3898933295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.677482371 A.U. after 11 cycles Convg = 0.4622D-08 -V/T = 2.0036 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17927 -11.17924 -11.17515 -11.17484 -11.16424 Alpha occ. eigenvalues -- -11.16422 -1.09688 -1.04554 -0.97680 -0.84706 Alpha occ. eigenvalues -- -0.76566 -0.74193 -0.63845 -0.62458 -0.60791 Alpha occ. eigenvalues -- -0.59966 -0.55517 -0.50615 -0.49808 -0.48335 Alpha occ. eigenvalues -- -0.45238 -0.35922 -0.35869 Alpha virt. eigenvalues -- 0.16743 0.19445 0.27630 0.29000 0.29762 Alpha virt. eigenvalues -- 0.30926 0.31302 0.32230 0.35043 0.35302 Alpha virt. eigenvalues -- 0.39512 0.41583 0.46112 0.48373 0.51314 Alpha virt. eigenvalues -- 0.59038 0.59355 0.88459 0.88649 0.95313 Alpha virt. eigenvalues -- 0.95432 0.99394 1.01976 1.03563 1.06478 Alpha virt. eigenvalues -- 1.07269 1.09149 1.11363 1.11763 1.15828 Alpha virt. eigenvalues -- 1.17383 1.21664 1.27550 1.30582 1.31737 Alpha virt. eigenvalues -- 1.33626 1.37453 1.38345 1.40547 1.41861 Alpha virt. eigenvalues -- 1.43172 1.47596 1.58623 1.63264 1.63360 Alpha virt. eigenvalues -- 1.70602 1.73793 2.01664 2.05872 2.15764 Alpha virt. eigenvalues -- 2.63669 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197747 0.549922 0.398465 0.391277 -0.034769 -0.084655 2 C 0.549922 5.265644 -0.053153 -0.046722 0.396709 0.267368 3 H 0.398465 -0.053153 0.474156 -0.023214 0.001878 -0.001695 4 H 0.391277 -0.046722 -0.023214 0.472682 -0.001919 0.002431 5 H -0.034769 0.396709 0.001878 -0.001919 0.453788 -0.041311 6 C -0.084655 0.267368 -0.001695 0.002431 -0.041311 5.469934 7 C 0.003213 -0.076875 0.000031 -0.000067 -0.002620 0.222916 8 H -0.001658 -0.045660 0.000802 -0.000024 0.001841 0.386498 9 H -0.001657 -0.045657 0.000802 -0.000024 0.001841 0.386500 10 H 0.000076 -0.001031 0.000002 -0.000001 0.001310 -0.045483 11 H 0.000076 -0.001032 0.000002 -0.000001 0.001311 -0.045482 12 C -0.000069 0.004681 0.000001 0.000000 0.000066 -0.076793 13 C 0.000000 -0.000069 0.000000 0.000000 -0.000001 0.003212 14 H -0.000001 0.000065 0.000000 0.000000 0.000003 -0.002615 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000031 7 8 9 10 11 12 1 C 0.003213 -0.001658 -0.001657 0.000076 0.000076 -0.000069 2 C -0.076875 -0.045660 -0.045657 -0.001031 -0.001032 0.004681 3 H 0.000031 0.000802 0.000802 0.000002 0.000002 0.000001 4 H -0.000067 -0.000024 -0.000024 -0.000001 -0.000001 0.000000 5 H -0.002620 0.001841 0.001841 0.001310 0.001311 0.000066 6 C 0.222916 0.386498 0.386500 -0.045483 -0.045482 -0.076793 7 C 5.469901 -0.045453 -0.045444 0.386504 0.386502 0.267399 8 H -0.045453 0.502321 -0.021836 -0.001971 0.002992 -0.001025 9 H -0.045444 -0.021836 0.502306 0.002992 -0.001970 -0.001026 10 H 0.386504 -0.001971 0.002992 0.502335 -0.021828 -0.045648 11 H 0.386502 0.002992 -0.001970 -0.021828 0.502339 -0.045651 12 C 0.267399 -0.001025 -0.001026 -0.045648 -0.045651 5.265550 13 C -0.084672 0.000076 0.000076 -0.001658 -0.001658 0.549913 14 H -0.041303 0.001308 0.001309 0.001841 0.001841 0.396705 15 H 0.002431 -0.000001 -0.000001 -0.000024 -0.000024 -0.046723 16 H -0.001693 0.000002 0.000002 0.000802 0.000802 -0.053150 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000069 0.000065 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000003 0.000000 0.000000 6 C 0.003212 -0.002615 -0.000067 0.000031 7 C -0.084672 -0.041303 0.002431 -0.001693 8 H 0.000076 0.001308 -0.000001 0.000002 9 H 0.000076 0.001309 -0.000001 0.000002 10 H -0.001658 0.001841 -0.000024 0.000802 11 H -0.001658 0.001841 -0.000024 0.000802 12 C 0.549913 0.396705 -0.046723 -0.053150 13 C 5.197759 -0.034765 0.391274 0.398466 14 H -0.034765 0.453776 -0.001919 0.001878 15 H 0.391274 -0.001919 0.472687 -0.023214 16 H 0.398466 0.001878 -0.023214 0.474143 Mulliken atomic charges: 1 1 C -0.417969 2 C -0.214191 3 H 0.201922 4 H 0.205582 5 H 0.221872 6 C -0.440791 7 C -0.440772 8 H 0.221788 9 H 0.221787 10 H 0.221783 11 H 0.221782 12 C -0.214227 13 C -0.417953 14 H 0.221876 15 H 0.205580 16 H 0.201930 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010465 2 C 0.007681 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.002785 7 C 0.002792 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.007649 13 C -0.010442 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 962.4817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8566 YY= -36.5070 ZZ= -42.5872 XY= -0.5284 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4604 YY= 2.8099 ZZ= -3.2703 XY= -0.5284 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0003 ZZZ= 0.0005 XYY= 0.0000 XXY= 0.0001 XXZ= -0.0006 XZZ= -0.0007 YZZ= 0.0007 YYZ= -0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1089.5277 YYYY= -110.1166 ZZZZ= -57.9974 XXXY= 1.3615 XXXZ= 0.0000 YYYX= -1.8078 YYYZ= -0.0004 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -199.3133 XXZZ= -236.3942 YYZZ= -28.3114 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -2.4015 N-N= 2.103898933295D+02 E-N=-9.585954612617D+02 KE= 2.308496595223D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008354936 -0.000000108 -0.006130139 2 6 0.003437004 -0.000001027 -0.004824232 3 1 -0.012077940 -0.000000098 0.011496306 4 1 0.013134520 0.000000091 0.011248001 5 1 0.010613060 0.000000115 -0.013803846 6 6 0.002967388 0.000010943 -0.035207814 7 6 -0.002986476 -0.000005091 0.035182464 8 1 -0.008663912 -0.017555795 0.006929647 9 1 -0.008666735 0.017550525 0.006935533 10 1 0.008678347 -0.017577923 -0.006898789 11 1 0.008678254 0.017576062 -0.006899922 12 6 -0.003454274 0.000002120 0.004786796 13 6 0.008363532 -0.000000541 0.006132832 14 1 -0.010615471 0.000000472 0.013798933 15 1 -0.013132545 0.000000723 -0.011252258 16 1 0.012080184 -0.000000468 -0.011493514 ------------------------------------------------------------------- Cartesian Forces: Max 0.035207814 RMS 0.011426135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021262512 RMS 0.008608140 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 --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09072 0.09074 Eigenvalues --- 0.12594 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21955 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31852 0.31855 0.31856 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.604811000.000001000.000001000.00000 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=-1.56707193D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03918354 RMS(Int)= 0.00048056 Iteration 2 RMS(Cart)= 0.00057591 RMS(Int)= 0.00025708 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01661 0.00000 -0.02678 -0.02678 2.47884 R2 2.07542 -0.01638 0.00000 -0.04620 -0.04620 2.02922 R3 2.07542 -0.01713 0.00000 -0.04833 -0.04833 2.02708 R4 2.07542 -0.01639 0.00000 -0.04625 -0.04625 2.02918 R5 2.91018 -0.00459 0.00000 -0.01526 -0.01526 2.89492 R6 2.83506 0.02126 0.00000 0.06269 0.06269 2.89775 R7 2.11110 -0.02055 0.00000 -0.06147 -0.06147 2.04963 R8 2.11109 -0.02054 0.00000 -0.06147 -0.06147 2.04962 R9 2.11115 -0.02056 0.00000 -0.06153 -0.06153 2.04962 R10 2.11115 -0.02056 0.00000 -0.06152 -0.06152 2.04963 R11 2.91018 -0.00462 0.00000 -0.01535 -0.01535 2.89483 R12 2.50562 -0.01662 0.00000 -0.02678 -0.02678 2.47884 R13 2.07542 -0.01639 0.00000 -0.04624 -0.04624 2.02918 R14 2.07542 -0.01713 0.00000 -0.04834 -0.04834 2.02708 R15 2.07542 -0.01637 0.00000 -0.04620 -0.04620 2.02922 A1 2.14180 -0.00272 0.00000 -0.01546 -0.01546 2.12634 A2 2.14183 -0.00110 0.00000 -0.00624 -0.00624 2.13560 A3 1.99956 0.00381 0.00000 0.02169 0.02169 2.02125 A4 2.14180 -0.00962 0.00000 -0.04967 -0.04967 2.09213 A5 2.14183 0.00704 0.00000 0.02989 0.02989 2.17173 A6 1.99956 0.00258 0.00000 0.01978 0.01978 2.01933 A7 1.93230 0.00946 0.00000 0.04660 0.04654 1.97885 A8 1.88829 -0.00123 0.00000 0.00770 0.00793 1.89622 A9 1.88831 -0.00122 0.00000 0.00769 0.00792 1.89623 A10 1.93250 -0.00384 0.00000 -0.02262 -0.02325 1.90925 A11 1.93258 -0.00384 0.00000 -0.02269 -0.02332 1.90926 A12 1.88832 0.00059 0.00000 -0.01673 -0.01739 1.87094 A13 1.93220 -0.00380 0.00000 -0.02236 -0.02298 1.90922 A14 1.93222 -0.00380 0.00000 -0.02237 -0.02299 1.90923 A15 1.93271 0.00938 0.00000 0.04622 0.04617 1.97887 A16 1.88842 0.00057 0.00000 -0.01683 -0.01747 1.87095 A17 1.88840 -0.00121 0.00000 0.00761 0.00784 1.89624 A18 1.88837 -0.00121 0.00000 0.00764 0.00786 1.89623 A19 2.14180 0.00705 0.00000 0.02990 0.02990 2.17169 A20 1.99956 0.00258 0.00000 0.01978 0.01978 2.01933 A21 2.14183 -0.00962 0.00000 -0.04968 -0.04968 2.09216 A22 2.14180 -0.00109 0.00000 -0.00621 -0.00621 2.13559 A23 2.14183 -0.00272 0.00000 -0.01549 -0.01549 2.12634 A24 1.99956 0.00381 0.00000 0.02170 0.02170 2.02125 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D6 1.02104 -0.00031 0.00000 -0.00577 -0.00603 1.01501 D7 -1.02093 0.00030 0.00000 0.00575 0.00601 -1.01492 D8 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 D9 -2.12055 -0.00031 0.00000 -0.00577 -0.00603 -2.12658 D10 2.12067 0.00030 0.00000 0.00575 0.00601 2.12667 D11 -1.04715 0.00213 0.00000 0.02518 0.02485 -1.02231 D12 1.04706 -0.00213 0.00000 -0.02520 -0.02487 1.02219 D13 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D14 1.04714 0.00428 0.00000 0.05054 0.04988 1.09702 D15 3.14135 0.00001 0.00000 0.00017 0.00016 3.14151 D16 -1.04736 0.00215 0.00000 0.02537 0.02503 -1.02232 D17 -3.14153 -0.00001 0.00000 -0.00013 -0.00013 3.14153 D18 -1.04731 -0.00428 0.00000 -0.05051 -0.04984 -1.09715 D19 1.04716 -0.00214 0.00000 -0.02531 -0.02497 1.02219 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.02109 -0.00032 0.00000 -0.00585 -0.00610 1.01499 D23 -2.12050 -0.00032 0.00000 -0.00585 -0.00610 -2.12661 D24 -1.02108 0.00032 0.00000 0.00585 0.00611 -1.01497 D25 2.12051 0.00032 0.00000 0.00585 0.00611 2.12662 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021263 0.000450 NO RMS Force 0.008608 0.000300 NO Maximum Displacement 0.160768 0.001800 NO RMS Displacement 0.039042 0.001200 NO Predicted change in Energy=-8.278626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014347 -0.000008 -0.023807 2 6 0 0.002343 0.000014 1.287833 3 1 0 0.890703 -0.000026 -0.601706 4 1 0 -0.927673 -0.000008 -0.586384 5 1 0 -0.921924 0.000031 1.834426 6 6 0 1.276809 0.000019 2.137849 7 6 0 1.002050 -0.000004 3.646455 8 1 0 1.866159 0.873020 1.879147 9 1 0 1.866199 -0.872943 1.879118 10 1 0 0.412711 0.873005 3.905150 11 1 0 0.412633 -0.872969 3.905122 12 6 0 2.276455 -0.000075 4.496480 13 6 0 2.293071 -0.000105 5.808119 14 1 0 3.200741 -0.000104 3.949914 15 1 0 3.206368 -0.000158 6.370743 16 1 0 1.387991 -0.000077 6.385967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311747 0.000000 3 H 1.073817 2.087951 0.000000 4 H 1.072686 2.092276 1.818440 0.000000 5 H 2.068025 1.073795 3.036504 2.420817 0.000000 6 C 2.517904 1.531923 2.766629 3.504452 2.219570 7 C 3.808398 2.561740 4.249620 4.651963 2.642939 8 H 2.814200 2.141402 2.805059 3.827078 2.921904 9 H 2.814178 2.141409 2.805008 3.827067 2.921936 10 H 4.047374 2.789420 4.615453 4.767878 2.613662 11 H 4.047328 2.789380 4.615418 4.767820 2.613609 12 C 5.067620 3.932810 5.283162 6.008489 4.161269 13 C 6.271806 5.067585 6.561440 7.159809 5.111402 14 H 5.111483 4.161300 5.104265 6.133661 4.633752 15 H 7.159838 6.008473 7.346928 8.092707 6.133593 16 H 6.561384 5.283086 7.005346 7.346835 5.104139 6 7 8 9 10 6 C 0.000000 7 C 1.533423 0.000000 8 H 1.084616 2.152262 0.000000 9 H 1.084613 2.152268 1.745964 0.000000 10 H 2.152236 1.084614 2.493431 3.043972 0.000000 11 H 2.152246 1.084615 3.043976 2.493501 1.745974 12 C 2.561724 1.531878 2.789456 2.789406 2.141374 13 C 3.808369 2.517841 4.047397 4.047359 2.814137 14 H 2.642933 2.219533 2.613719 2.613627 2.921888 15 H 4.651945 3.504392 4.767917 4.767861 3.827020 16 H 4.249573 2.766564 4.615449 4.615438 2.804978 11 12 13 14 15 11 H 0.000000 12 C 2.141374 0.000000 13 C 2.814132 1.311745 0.000000 14 H 2.921891 1.073796 2.068040 0.000000 15 H 3.827015 2.092272 1.072687 2.420836 0.000000 16 H 2.804970 2.087949 1.073815 3.036514 1.818441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.133628 0.119693 -0.000034 2 6 0 -1.926565 -0.393802 -0.000001 3 1 0 -3.297628 1.180912 -0.000036 4 1 0 -4.016659 -0.489333 -0.000061 5 1 0 -1.798961 -1.459988 -0.000001 6 6 0 -0.634898 0.429840 0.000041 7 6 0 0.634923 -0.429776 0.000025 8 1 0 -0.634073 1.073455 0.873054 9 1 0 -0.634053 1.073534 -0.872910 10 1 0 0.634065 -1.073409 0.873022 11 1 0 0.634039 -1.073438 -0.872952 12 6 0 1.926573 0.393807 -0.000009 13 6 0 3.133605 -0.119757 -0.000027 14 1 0 1.799002 1.459998 -0.000021 15 1 0 4.016668 0.489224 -0.000054 16 1 0 3.297547 -1.180983 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2319543 1.2631859 1.2097901 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.7715321750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.684986903 A.U. after 10 cycles Convg = 0.7617D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674757 -0.000000184 -0.005134674 2 6 0.004259327 -0.000000509 0.010289133 3 1 0.001170050 -0.000000051 -0.000599685 4 1 -0.000977383 0.000000046 0.000830521 5 1 -0.002124919 0.000000219 0.000448099 6 6 -0.001079907 0.000002351 -0.008579468 7 6 0.001063469 -0.000000492 0.008560262 8 1 0.001018405 0.000765550 0.000658830 9 1 0.001018235 -0.000767592 0.000658058 10 1 -0.001020210 0.000765264 -0.000655611 11 1 -0.001019384 -0.000765033 -0.000656731 12 6 -0.004247292 0.000000540 -0.010281536 13 6 -0.000665950 -0.000000133 0.005137167 14 1 0.002125487 -0.000000067 -0.000444506 15 1 0.000976530 0.000000081 -0.000829757 16 1 -0.001171215 0.000000009 0.000599899 ------------------------------------------------------------------- Cartesian Forces: Max 0.010289133 RMS 0.003145769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005734104 RMS 0.001763162 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= 9.06D-01 RLast= 2.41D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00763 0.01422 0.01422 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04112 Eigenvalues --- 0.04112 0.05516 0.05618 0.09255 0.09425 Eigenvalues --- 0.12895 0.12895 0.15626 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16086 0.21830 0.21980 Eigenvalues --- 0.22000 0.23131 0.27041 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32070 0.32561 0.33816 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.37001 Eigenvalues --- 0.60481 0.630341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.59878844D-04. Quartic linear search produced a step of -0.05253. Iteration 1 RMS(Cart)= 0.01471840 RMS(Int)= 0.00008343 Iteration 2 RMS(Cart)= 0.00010179 RMS(Int)= 0.00005207 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47884 0.00489 0.00141 0.00507 0.00648 2.48532 R2 2.02922 0.00131 0.00243 -0.00089 0.00154 2.03075 R3 2.02708 0.00040 0.00254 -0.00365 -0.00111 2.02598 R4 2.02918 0.00206 0.00243 0.00119 0.00362 2.03280 R5 2.89492 -0.00573 0.00080 -0.02051 -0.01971 2.87520 R6 2.89775 0.00212 -0.00329 0.01236 0.00906 2.90681 R7 2.04963 0.00101 0.00323 -0.00306 0.00017 2.04980 R8 2.04962 0.00101 0.00323 -0.00305 0.00018 2.04980 R9 2.04962 0.00101 0.00323 -0.00306 0.00017 2.04980 R10 2.04963 0.00101 0.00323 -0.00306 0.00017 2.04980 R11 2.89483 -0.00571 0.00081 -0.02044 -0.01963 2.87520 R12 2.47884 0.00490 0.00141 0.00507 0.00648 2.48532 R13 2.02918 0.00206 0.00243 0.00119 0.00362 2.03280 R14 2.02708 0.00040 0.00254 -0.00365 -0.00111 2.02598 R15 2.02922 0.00131 0.00243 -0.00089 0.00154 2.03075 A1 2.12634 0.00066 0.00081 0.00228 0.00309 2.12943 A2 2.13560 -0.00156 0.00033 -0.00986 -0.00954 2.12606 A3 2.02125 0.00091 -0.00114 0.00759 0.00645 2.02770 A4 2.09213 -0.00044 0.00261 -0.00811 -0.00550 2.08663 A5 2.17173 -0.00053 -0.00157 0.00074 -0.00083 2.17090 A6 2.01933 0.00097 -0.00104 0.00737 0.00633 2.02566 A7 1.97885 -0.00461 -0.00245 -0.01636 -0.01880 1.96005 A8 1.89622 0.00208 -0.00042 0.01270 0.01218 1.90840 A9 1.89623 0.00208 -0.00042 0.01269 0.01217 1.90840 A10 1.90925 0.00059 0.00122 -0.00433 -0.00302 1.90623 A11 1.90926 0.00059 0.00122 -0.00435 -0.00304 1.90623 A12 1.87094 -0.00053 0.00091 0.00069 0.00153 1.87247 A13 1.90922 0.00060 0.00121 -0.00428 -0.00299 1.90623 A14 1.90923 0.00060 0.00121 -0.00429 -0.00300 1.90623 A15 1.97887 -0.00461 -0.00243 -0.01641 -0.01883 1.96005 A16 1.87095 -0.00053 0.00092 0.00066 0.00151 1.87246 A17 1.89624 0.00208 -0.00041 0.01269 0.01217 1.90841 A18 1.89623 0.00208 -0.00041 0.01269 0.01217 1.90841 A19 2.17169 -0.00052 -0.00157 0.00078 -0.00079 2.17090 A20 2.01933 0.00097 -0.00104 0.00737 0.00633 2.02567 A21 2.09216 -0.00045 0.00261 -0.00815 -0.00554 2.08662 A22 2.13559 -0.00156 0.00033 -0.00985 -0.00952 2.12607 A23 2.12634 0.00065 0.00081 0.00227 0.00308 2.12942 A24 2.02125 0.00091 -0.00114 0.00759 0.00645 2.02770 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14156 0.00000 0.00000 0.00004 0.00004 -3.14152 D6 1.01501 0.00081 0.00032 0.00734 0.00775 1.02277 D7 -1.01492 -0.00081 -0.00032 -0.00728 -0.00769 -1.02261 D8 0.00004 0.00000 0.00000 0.00005 0.00004 0.00008 D9 -2.12658 0.00081 0.00032 0.00734 0.00776 -2.11882 D10 2.12667 -0.00081 -0.00032 -0.00728 -0.00769 2.11898 D11 -1.02231 -0.00002 -0.00131 0.00209 0.00083 -1.02148 D12 1.02219 0.00002 0.00131 -0.00205 -0.00079 1.02140 D13 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D14 1.09702 -0.00005 -0.00262 0.00418 0.00165 1.09867 D15 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14155 D16 -1.02232 -0.00002 -0.00131 0.00211 0.00084 -1.02148 D17 3.14153 0.00000 0.00001 0.00002 0.00003 3.14156 D18 -1.09715 0.00005 0.00262 -0.00412 -0.00159 -1.09874 D19 1.02219 0.00002 0.00131 -0.00205 -0.00078 1.02141 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D22 1.01499 0.00081 0.00032 0.00728 0.00770 1.02269 D23 -2.12661 0.00081 0.00032 0.00729 0.00771 -2.11890 D24 -1.01497 -0.00081 -0.00032 -0.00729 -0.00771 -1.02268 D25 2.12662 -0.00081 -0.00032 -0.00728 -0.00770 2.11891 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005734 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.044936 0.001800 NO RMS Displacement 0.014786 0.001200 NO Predicted change in Energy=-3.548866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008033 -0.000021 -0.014052 2 6 0 0.015749 0.000034 1.300906 3 1 0 0.892784 -0.000078 -0.600019 4 1 0 -0.929134 -0.000011 -0.562662 5 1 0 -0.910246 0.000089 1.848344 6 6 0 1.286734 0.000029 2.137289 7 6 0 0.992052 -0.000008 3.647018 8 1 0 1.880020 0.873590 1.889313 9 1 0 1.880038 -0.873509 1.889275 10 1 0 0.398777 0.873547 3.895038 11 1 0 0.398728 -0.873544 3.894987 12 6 0 2.263036 -0.000067 4.483394 13 6 0 2.286824 -0.000111 5.798353 14 1 0 3.189032 -0.000071 3.935960 15 1 0 3.207924 -0.000152 6.346964 16 1 0 1.386006 -0.000108 6.384318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315173 0.000000 3 H 1.074629 2.093491 0.000000 4 H 1.072100 2.089423 1.822300 0.000000 5 H 2.069422 1.075711 3.040624 2.411081 0.000000 6 C 2.510915 1.521493 2.765511 3.492822 2.215899 7 C 3.795208 2.541144 4.248197 4.627349 2.618007 8 H 2.819706 2.141222 2.816861 3.829714 2.924084 9 H 2.819654 2.141221 2.816760 3.829679 2.924129 10 H 4.026115 2.763921 4.605736 4.732605 2.581749 11 H 4.026051 2.763886 4.605661 4.732538 2.581742 12 C 5.038331 3.895963 5.264853 5.970982 4.124706 13 C 6.249034 5.038335 6.548474 7.127756 5.081715 14 H 5.081715 4.124711 5.084080 6.098926 4.600242 15 H 7.127756 5.970987 7.322598 8.053458 6.098926 16 H 6.548472 5.264854 7.001730 7.322596 5.084076 6 7 8 9 10 6 C 0.000000 7 C 1.538220 0.000000 8 H 1.084707 2.154341 0.000000 9 H 1.084707 2.154340 1.747099 0.000000 10 H 2.154341 1.084706 2.493394 3.044573 0.000000 11 H 2.154342 1.084706 3.044574 2.493423 1.747091 12 C 2.541136 1.521488 2.763916 2.763881 2.141220 13 C 3.795204 2.510912 4.026094 4.026064 2.819682 14 H 2.618007 2.215900 2.581775 2.581721 2.924108 15 H 4.627346 3.492821 4.732589 4.732549 3.829699 16 H 4.248189 2.765504 4.605699 4.605682 2.816808 11 12 13 14 15 11 H 0.000000 12 C 2.141221 0.000000 13 C 2.819680 1.315174 0.000000 14 H 2.924113 1.075711 2.069417 0.000000 15 H 3.829698 2.089428 1.072100 2.411078 0.000000 16 H 2.816803 2.093488 1.074629 3.040618 1.822301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.122327 -0.116962 -0.000049 2 6 0 1.908625 0.389602 0.000017 3 1 0 3.296972 -1.177305 -0.000088 4 1 0 3.994799 0.506089 -0.000067 5 1 0 1.779378 1.457521 0.000054 6 6 0 0.632050 -0.438224 0.000051 7 6 0 -0.632053 0.438226 0.000019 8 1 0 0.620765 -1.081131 0.873625 9 1 0 0.620762 -1.081197 -0.873474 10 1 0 -0.620784 1.081176 0.873561 11 1 0 -0.620747 1.081166 -0.873530 12 6 0 -1.908621 -0.389601 -0.000002 13 6 0 -3.122327 0.116957 -0.000035 14 1 0 -1.779380 -1.457520 0.000013 15 1 0 -3.994799 -0.506093 -0.000048 16 1 0 -3.296970 1.177301 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0953879 1.2759439 1.2210559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2438889923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685364550 A.U. after 12 cycles Convg = 0.4322D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183741 -0.000000254 -0.000561762 2 6 0.001627940 0.000000334 0.000755136 3 1 0.000433968 -0.000000063 -0.000139838 4 1 -0.000850736 0.000000018 -0.000363689 5 1 -0.000526482 0.000000280 0.000045259 6 6 -0.002067992 -0.000000513 -0.002226411 7 6 0.002065943 0.000000123 0.002224177 8 1 0.000506006 0.000726013 0.000203085 9 1 0.000506033 -0.000725867 0.000202594 10 1 -0.000505762 0.000727140 -0.000202749 11 1 -0.000505445 -0.000727339 -0.000202757 12 6 -0.001625009 0.000000228 -0.000750631 13 6 0.000182271 -0.000000002 0.000560553 14 1 0.000526178 -0.000000026 -0.000046583 15 1 0.000850758 -0.000000037 0.000363168 16 1 -0.000433930 -0.000000037 0.000140448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002226411 RMS 0.000810804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001940673 RMS 0.000482120 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= 1.06D+00 RLast= 5.68D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00763 0.01414 0.01414 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04221 Eigenvalues --- 0.04221 0.05561 0.05677 0.08144 0.09229 Eigenvalues --- 0.12780 0.12780 0.15009 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21144 0.21960 Eigenvalues --- 0.22000 0.24995 0.27617 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32474 0.33080 0.33871 Eigenvalues --- 0.33875 0.33875 0.33875 0.35100 0.36345 Eigenvalues --- 0.60481 0.609111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.24358523D-05. Quartic linear search produced a step of 0.06794. Iteration 1 RMS(Cart)= 0.00389891 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48532 0.00108 0.00044 0.00187 0.00231 2.48763 R2 2.03075 0.00044 0.00010 0.00113 0.00123 2.03199 R3 2.02598 0.00092 -0.00008 0.00256 0.00249 2.02846 R4 2.03280 0.00048 0.00025 0.00128 0.00153 2.03433 R5 2.87520 -0.00027 -0.00134 -0.00153 -0.00287 2.87233 R6 2.90681 0.00194 0.00062 0.00700 0.00761 2.91443 R7 2.04980 0.00082 0.00001 0.00234 0.00236 2.05216 R8 2.04980 0.00082 0.00001 0.00234 0.00236 2.05216 R9 2.04980 0.00082 0.00001 0.00235 0.00236 2.05216 R10 2.04980 0.00082 0.00001 0.00235 0.00236 2.05216 R11 2.87520 -0.00027 -0.00133 -0.00152 -0.00286 2.87234 R12 2.48532 0.00107 0.00044 0.00187 0.00231 2.48763 R13 2.03280 0.00048 0.00025 0.00129 0.00153 2.03433 R14 2.02598 0.00092 -0.00008 0.00256 0.00248 2.02846 R15 2.03075 0.00044 0.00010 0.00113 0.00123 2.03199 A1 2.12943 -0.00008 0.00021 -0.00057 -0.00036 2.12907 A2 2.12606 -0.00009 -0.00065 -0.00080 -0.00145 2.12461 A3 2.02770 0.00016 0.00044 0.00137 0.00181 2.02950 A4 2.08663 -0.00064 -0.00037 -0.00396 -0.00434 2.08229 A5 2.17090 0.00081 -0.00006 0.00412 0.00406 2.17496 A6 2.02566 -0.00017 0.00043 -0.00016 0.00027 2.02593 A7 1.96005 0.00064 -0.00128 0.00309 0.00182 1.96187 A8 1.90840 0.00003 0.00083 0.00215 0.00298 1.91138 A9 1.90840 0.00003 0.00083 0.00216 0.00298 1.91138 A10 1.90623 -0.00046 -0.00021 -0.00410 -0.00431 1.90192 A11 1.90623 -0.00046 -0.00021 -0.00410 -0.00430 1.90192 A12 1.87247 0.00019 0.00010 0.00068 0.00076 1.87323 A13 1.90623 -0.00046 -0.00020 -0.00410 -0.00430 1.90193 A14 1.90623 -0.00046 -0.00020 -0.00410 -0.00430 1.90193 A15 1.96005 0.00064 -0.00128 0.00309 0.00181 1.96186 A16 1.87246 0.00019 0.00010 0.00069 0.00077 1.87323 A17 1.90841 0.00003 0.00083 0.00215 0.00297 1.91138 A18 1.90841 0.00003 0.00083 0.00215 0.00297 1.91138 A19 2.17090 0.00081 -0.00005 0.00412 0.00407 2.17497 A20 2.02567 -0.00017 0.00043 -0.00016 0.00027 2.02593 A21 2.08662 -0.00064 -0.00038 -0.00396 -0.00433 2.08229 A22 2.12607 -0.00009 -0.00065 -0.00081 -0.00146 2.12461 A23 2.12942 -0.00008 0.00021 -0.00056 -0.00035 2.12907 A24 2.02770 0.00016 0.00044 0.00137 0.00181 2.02950 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -3.14152 0.00000 0.00000 0.00008 0.00008 -3.14144 D6 1.02277 0.00013 0.00053 0.00173 0.00227 1.02503 D7 -1.02261 -0.00013 -0.00052 -0.00157 -0.00210 -1.02472 D8 0.00008 0.00000 0.00000 0.00008 0.00008 0.00016 D9 -2.11882 0.00013 0.00053 0.00173 0.00226 -2.11656 D10 2.11898 -0.00013 -0.00052 -0.00157 -0.00210 2.11688 D11 -1.02148 0.00014 0.00006 0.00194 0.00199 -1.01949 D12 1.02140 -0.00014 -0.00005 -0.00190 -0.00195 1.01946 D13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D14 1.09867 0.00029 0.00011 0.00385 0.00396 1.10263 D15 3.14155 0.00000 0.00000 0.00002 0.00003 3.14157 D16 -1.02148 0.00014 0.00006 0.00194 0.00199 -1.01949 D17 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D18 -1.09874 -0.00029 -0.00011 -0.00382 -0.00392 -1.10266 D19 1.02141 -0.00014 -0.00005 -0.00190 -0.00195 1.01945 D20 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 1.02269 0.00013 0.00052 0.00166 0.00219 1.02488 D23 -2.11890 0.00013 0.00052 0.00166 0.00219 -2.11671 D24 -1.02268 -0.00013 -0.00052 -0.00165 -0.00218 -1.02486 D25 2.11891 -0.00013 -0.00052 -0.00165 -0.00218 2.11673 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.012356 0.001800 NO RMS Displacement 0.003897 0.001200 NO Predicted change in Energy=-3.290260D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009523 -0.000051 -0.018004 2 6 0 0.018000 0.000069 1.298106 3 1 0 0.890390 -0.000179 -0.606548 4 1 0 -0.934093 -0.000027 -0.563339 5 1 0 -0.909520 0.000192 1.844554 6 6 0 1.286680 0.000049 2.135226 7 6 0 0.992098 -0.000012 3.649079 8 1 0 1.882138 0.874864 1.891456 9 1 0 1.882158 -0.874733 1.891388 10 1 0 0.396637 0.874780 3.892925 11 1 0 0.396623 -0.874816 3.892850 12 6 0 2.260784 -0.000057 4.486195 13 6 0 2.288317 -0.000127 5.802305 14 1 0 3.188301 -0.000028 3.939744 15 1 0 3.212891 -0.000157 6.347633 16 1 0 1.388408 -0.000158 6.390857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316397 0.000000 3 H 1.075280 2.094940 0.000000 4 H 1.073416 2.090803 1.824995 0.000000 5 H 2.068602 1.076521 3.040983 2.408018 0.000000 6 C 2.513272 1.519973 2.770265 3.494865 2.215351 7 C 3.801413 2.544788 4.256843 4.631920 2.621539 8 H 2.826640 2.142976 2.826534 3.837006 2.925851 9 H 2.826535 2.142976 2.826329 3.836934 2.925944 10 H 4.028109 2.764340 4.610272 4.732275 2.582010 11 H 4.028020 2.764322 4.610139 4.732196 2.582085 12 C 5.044016 3.897947 5.273899 5.975369 4.126632 13 C 6.257480 5.044021 6.559542 7.134798 5.088217 14 H 5.088206 4.126628 5.094033 6.105071 4.602386 15 H 7.134794 5.975371 7.331756 8.059715 6.105079 16 H 6.559550 5.273910 7.015105 7.331770 5.094050 6 7 8 9 10 6 C 0.000000 7 C 1.542249 0.000000 8 H 1.085954 2.155648 0.000000 9 H 1.085954 2.155649 1.749597 0.000000 10 H 2.155652 1.085954 2.492507 3.045278 0.000000 11 H 2.155651 1.085954 3.045277 2.492522 1.749596 12 C 2.544786 1.519975 2.764332 2.764316 2.142977 13 C 3.801414 2.513277 4.028067 4.028048 2.826596 14 H 2.621536 2.215354 2.582050 2.582030 2.925896 15 H 4.631918 3.494869 4.732238 4.732215 3.836977 16 H 4.256847 2.770271 4.610210 4.610194 2.826445 11 12 13 14 15 11 H 0.000000 12 C 2.142978 0.000000 13 C 2.826588 1.316398 0.000000 14 H 2.925905 1.076521 2.068600 0.000000 15 H 3.836972 2.090804 1.073415 2.408015 0.000000 16 H 2.826429 2.094940 1.075281 3.040982 1.824995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126581 -0.116193 -0.000080 2 6 0 1.910161 0.387022 0.000047 3 1 0 3.304286 -1.176687 -0.000182 4 1 0 3.997248 0.511628 -0.000089 5 1 0 1.782095 1.455899 0.000144 6 6 0 0.634100 -0.438802 0.000073 7 6 0 -0.634099 0.438810 0.000010 8 1 0 0.618295 -1.082008 0.874905 9 1 0 0.618319 -1.082100 -0.874692 10 1 0 -0.618332 1.082096 0.874785 11 1 0 -0.618289 1.082031 -0.874811 12 6 0 -1.910159 -0.387021 0.000010 13 6 0 -3.126583 0.116185 -0.000053 14 1 0 -1.782088 -1.455897 0.000065 15 1 0 -3.997245 -0.511643 -0.000050 16 1 0 -3.304297 1.176678 -0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1168952 1.2727505 1.2182545 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0626391195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685395444 A.U. after 9 cycles Convg = 0.4233D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006501 -0.000000403 0.000476029 2 6 0.000054126 -0.000000257 -0.000476217 3 1 -0.000079485 -0.000000145 0.000016513 4 1 0.000120794 0.000000185 0.000066870 5 1 0.000046938 0.000000593 0.000019372 6 6 0.000045915 -0.000000517 -0.000212674 7 6 -0.000045461 -0.000000256 0.000214229 8 1 -0.000021177 -0.000058202 -0.000039949 9 1 -0.000021188 0.000059009 -0.000040451 10 1 0.000021482 -0.000058649 0.000039671 11 1 0.000021573 0.000058592 0.000039902 12 6 -0.000054336 -0.000000033 0.000476412 13 6 -0.000007774 -0.000000053 -0.000476503 14 1 -0.000047156 0.000000089 -0.000019727 15 1 -0.000120537 0.000000041 -0.000066807 16 1 0.000079785 0.000000005 -0.000016669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476503 RMS 0.000150495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000560872 RMS 0.000111685 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= 9.39D-01 RLast= 2.03D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00763 0.01410 0.01410 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04214 Eigenvalues --- 0.04214 0.05571 0.05681 0.08328 0.09229 Eigenvalues --- 0.12788 0.12788 0.14902 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.20404 0.21965 Eigenvalues --- 0.22000 0.24481 0.27131 0.28519 0.31852 Eigenvalues --- 0.31854 0.31855 0.32445 0.33008 0.33870 Eigenvalues --- 0.33875 0.33875 0.33875 0.36076 0.36395 Eigenvalues --- 0.60481 0.657711000.000001000.000001000.00000 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=-1.50757704D-06. Quartic linear search produced a step of -0.05473. Iteration 1 RMS(Cart)= 0.00051448 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48763 -0.00056 -0.00013 -0.00070 -0.00082 2.48681 R2 2.03199 -0.00008 -0.00007 -0.00011 -0.00018 2.03181 R3 2.02846 -0.00014 -0.00014 -0.00018 -0.00031 2.02815 R4 2.03433 -0.00003 -0.00008 0.00004 -0.00004 2.03429 R5 2.87233 -0.00018 0.00016 -0.00083 -0.00067 2.87166 R6 2.91443 0.00022 -0.00042 0.00126 0.00084 2.91527 R7 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R8 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R9 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R10 2.05216 -0.00005 -0.00013 0.00005 -0.00008 2.05208 R11 2.87234 -0.00018 0.00016 -0.00083 -0.00068 2.87166 R12 2.48763 -0.00056 -0.00013 -0.00070 -0.00082 2.48681 R13 2.03433 -0.00003 -0.00008 0.00004 -0.00004 2.03429 R14 2.02846 -0.00014 -0.00014 -0.00018 -0.00031 2.02815 R15 2.03199 -0.00008 -0.00007 -0.00011 -0.00018 2.03181 A1 2.12907 0.00004 0.00002 0.00020 0.00022 2.12929 A2 2.12461 -0.00002 0.00008 -0.00020 -0.00012 2.12449 A3 2.02950 -0.00002 -0.00010 0.00001 -0.00009 2.02941 A4 2.08229 0.00004 0.00024 -0.00010 0.00013 2.08242 A5 2.17496 0.00000 -0.00022 0.00034 0.00012 2.17508 A6 2.02593 -0.00004 -0.00002 -0.00024 -0.00025 2.02568 A7 1.96187 -0.00008 -0.00010 -0.00018 -0.00028 1.96159 A8 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91128 A9 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91129 A10 1.90192 0.00006 0.00024 0.00010 0.00034 1.90226 A11 1.90192 0.00006 0.00024 0.00010 0.00034 1.90226 A12 1.87323 -0.00003 -0.00004 -0.00017 -0.00021 1.87303 A13 1.90193 0.00006 0.00024 0.00010 0.00033 1.90226 A14 1.90193 0.00006 0.00024 0.00010 0.00033 1.90226 A15 1.96186 -0.00008 -0.00010 -0.00017 -0.00027 1.96159 A16 1.87323 -0.00003 -0.00004 -0.00016 -0.00020 1.87303 A17 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91128 A18 1.91138 0.00000 -0.00016 0.00007 -0.00009 1.91129 A19 2.17497 0.00000 -0.00022 0.00034 0.00012 2.17509 A20 2.02593 -0.00004 -0.00001 -0.00024 -0.00025 2.02568 A21 2.08229 0.00004 0.00024 -0.00010 0.00014 2.08242 A22 2.12461 -0.00002 0.00008 -0.00020 -0.00013 2.12449 A23 2.12907 0.00004 0.00002 0.00020 0.00022 2.12929 A24 2.02950 -0.00002 -0.00010 0.00001 -0.00009 2.02941 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D5 -3.14144 0.00000 0.00000 0.00015 0.00015 -3.14129 D6 1.02503 -0.00002 -0.00012 0.00009 -0.00003 1.02500 D7 -1.02472 0.00002 0.00012 0.00021 0.00033 -1.02439 D8 0.00016 0.00000 0.00000 0.00016 0.00015 0.00031 D9 -2.11656 -0.00002 -0.00012 0.00010 -0.00002 -2.11658 D10 2.11688 0.00002 0.00012 0.00022 0.00033 2.11721 D11 -1.01949 -0.00001 -0.00011 0.00005 -0.00006 -1.01955 D12 1.01946 0.00001 0.00011 -0.00003 0.00007 1.01953 D13 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D14 1.10263 -0.00003 -0.00022 0.00009 -0.00012 1.10250 D15 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D16 -1.01949 -0.00001 -0.00011 0.00005 -0.00006 -1.01955 D17 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D18 -1.10266 0.00003 0.00021 -0.00008 0.00014 -1.10253 D19 1.01945 0.00001 0.00011 -0.00003 0.00007 1.01953 D20 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D21 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D22 1.02488 -0.00002 -0.00012 -0.00004 -0.00016 1.02472 D23 -2.11671 -0.00002 -0.00012 -0.00004 -0.00016 -2.11687 D24 -1.02486 0.00002 0.00012 0.00007 0.00019 -1.02467 D25 2.11673 0.00002 0.00012 0.00007 0.00019 2.11693 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001615 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-8.574793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009242 -0.000116 -0.017499 2 6 0 0.018486 0.000125 1.298171 3 1 0 0.890370 -0.000366 -0.606335 4 1 0 -0.933825 -0.000074 -0.562485 5 1 0 -0.908853 0.000368 1.844882 6 6 0 1.286903 0.000100 2.135041 7 6 0 0.991881 -0.000009 3.649263 8 1 0 1.882332 0.874832 1.891084 9 1 0 1.882379 -0.874567 1.890965 10 1 0 0.396416 0.874665 3.893341 11 1 0 0.396443 -0.874734 3.893221 12 6 0 2.260299 -0.000046 4.486131 13 6 0 2.288029 -0.000166 5.801801 14 1 0 3.187637 0.000034 3.939418 15 1 0 3.212614 -0.000185 6.346785 16 1 0 1.388420 -0.000249 6.390640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315962 0.000000 3 H 1.075188 2.094594 0.000000 4 H 1.073249 2.090200 1.824722 0.000000 5 H 2.068276 1.076499 3.040669 2.407496 0.000000 6 C 2.512652 1.519616 2.769907 3.494035 2.214845 7 C 3.800972 2.544628 4.256808 4.631108 2.620798 8 H 2.826000 2.142564 2.826140 3.836170 2.925327 9 H 2.825796 2.142565 2.825742 3.836034 2.925510 10 H 4.027960 2.764517 4.610504 4.731711 2.581531 11 H 4.027811 2.764509 4.610258 4.731591 2.581722 12 C 5.043164 3.897283 5.273511 5.974191 4.125497 13 C 6.256333 5.043165 6.558785 7.133336 5.086970 14 H 5.086967 4.125495 5.093262 6.103571 4.600904 15 H 7.133334 5.974190 7.330668 8.057975 6.103574 16 H 6.558788 5.273514 7.014678 7.330672 5.093267 6 7 8 9 10 6 C 0.000000 7 C 1.542694 0.000000 8 H 1.085913 2.156256 0.000000 9 H 1.085912 2.156258 1.749399 0.000000 10 H 2.156258 1.085913 2.493386 3.045883 0.000000 11 H 2.156258 1.085913 3.045882 2.493398 1.749399 12 C 2.544627 1.519616 2.764514 2.764507 2.142564 13 C 3.800971 2.512652 4.027892 4.027874 2.825907 14 H 2.620795 2.214844 2.581621 2.581625 2.925409 15 H 4.631106 3.494035 4.731656 4.731638 3.836107 16 H 4.256809 2.769908 4.610392 4.610369 2.825959 11 12 13 14 15 11 H 0.000000 12 C 2.142565 0.000000 13 C 2.825889 1.315962 0.000000 14 H 2.925427 1.076499 2.068276 0.000000 15 H 3.836096 2.090200 1.073249 2.407496 0.000000 16 H 2.825924 2.094595 1.075188 3.040670 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126016 -0.115964 -0.000147 2 6 0 1.909872 0.386776 0.000096 3 1 0 3.304206 -1.176283 -0.000357 4 1 0 3.996312 0.512088 -0.000145 5 1 0 1.781395 1.455582 0.000299 6 6 0 0.634219 -0.439023 0.000127 7 6 0 -0.634220 0.439025 0.000005 8 1 0 0.618656 -1.082267 0.874885 9 1 0 0.618716 -1.082427 -0.874514 10 1 0 -0.618722 1.082420 0.874653 11 1 0 -0.618654 1.082278 -0.874746 12 6 0 -1.909871 -0.386776 0.000024 13 6 0 -3.126017 0.115962 -0.000094 14 1 0 -1.781392 -1.455581 0.000145 15 1 0 -3.996311 -0.512092 -0.000073 16 1 0 -3.304209 1.176281 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1188440 1.2731600 1.2186320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0917565364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685396188 A.U. after 7 cycles Convg = 0.7727D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012513 -0.000000803 -0.000011166 2 6 -0.000050486 -0.000000121 -0.000001357 3 1 -0.000011406 -0.000000329 -0.000015654 4 1 0.000014909 0.000000236 -0.000019441 5 1 0.000013468 0.000001024 0.000005645 6 6 0.000009307 -0.000000922 0.000030120 7 6 -0.000009244 -0.000000663 -0.000029917 8 1 -0.000003227 -0.000016374 0.000026469 9 1 -0.000002725 0.000017624 0.000025394 10 1 0.000002929 -0.000016922 -0.000026039 11 1 0.000002929 0.000017130 -0.000026027 12 6 0.000050477 0.000000138 0.000001147 13 6 0.000012573 -0.000000065 0.000011265 14 1 -0.000013481 0.000000089 -0.000005545 15 1 -0.000014912 0.000000012 0.000019497 16 1 0.000011403 -0.000000054 0.000015610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050486 RMS 0.000017026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061560 RMS 0.000018718 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= 8.67D-01 RLast= 2.18D-03 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00237 0.00237 0.00763 0.01410 0.01410 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04215 Eigenvalues --- 0.04215 0.05570 0.05665 0.08309 0.09228 Eigenvalues --- 0.12787 0.12787 0.15135 0.15886 0.16000 Eigenvalues --- 0.16000 0.16000 0.16149 0.20487 0.21964 Eigenvalues --- 0.22000 0.25003 0.28519 0.29094 0.31852 Eigenvalues --- 0.31854 0.31855 0.32618 0.32944 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.35549 0.37034 Eigenvalues --- 0.60481 0.676091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.96899061D-08. Quartic linear search produced a step of -0.11735. Iteration 1 RMS(Cart)= 0.00018461 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00005 0.00010 -0.00006 0.00003 2.48684 R2 2.03181 0.00000 0.00002 -0.00003 -0.00001 2.03180 R3 2.02815 0.00000 0.00004 -0.00006 -0.00002 2.02812 R4 2.03429 -0.00001 0.00000 -0.00003 -0.00002 2.03427 R5 2.87166 0.00006 0.00008 0.00009 0.00017 2.87183 R6 2.91527 -0.00005 -0.00010 -0.00005 -0.00014 2.91513 R7 2.05208 -0.00002 0.00001 -0.00007 -0.00006 2.05202 R8 2.05208 -0.00002 0.00001 -0.00007 -0.00006 2.05201 R9 2.05208 -0.00002 0.00001 -0.00007 -0.00006 2.05202 R10 2.05208 -0.00002 0.00001 -0.00007 -0.00006 2.05201 R11 2.87166 0.00006 0.00008 0.00009 0.00017 2.87183 R12 2.48681 0.00005 0.00010 -0.00006 0.00004 2.48684 R13 2.03429 -0.00001 0.00000 -0.00003 -0.00002 2.03427 R14 2.02815 0.00000 0.00004 -0.00006 -0.00002 2.02812 R15 2.03181 0.00000 0.00002 -0.00003 -0.00001 2.03180 A1 2.12929 0.00001 -0.00003 0.00009 0.00007 2.12935 A2 2.12449 0.00002 0.00001 0.00009 0.00011 2.12459 A3 2.02941 -0.00003 0.00001 -0.00019 -0.00017 2.02924 A4 2.08242 0.00000 -0.00002 0.00008 0.00007 2.08249 A5 2.17508 0.00001 -0.00001 0.00005 0.00004 2.17512 A6 2.02568 -0.00002 0.00003 -0.00013 -0.00010 2.02557 A7 1.96159 0.00001 0.00003 0.00000 0.00003 1.96162 A8 1.91128 0.00001 0.00001 0.00010 0.00011 1.91140 A9 1.91129 0.00001 0.00001 0.00010 0.00011 1.91140 A10 1.90226 -0.00002 -0.00004 -0.00008 -0.00012 1.90213 A11 1.90226 -0.00002 -0.00004 -0.00008 -0.00012 1.90214 A12 1.87303 0.00000 0.00002 -0.00003 -0.00001 1.87302 A13 1.90226 -0.00002 -0.00004 -0.00009 -0.00012 1.90214 A14 1.90226 -0.00002 -0.00004 -0.00008 -0.00012 1.90214 A15 1.96159 0.00001 0.00003 0.00000 0.00003 1.96162 A16 1.87303 0.00000 0.00002 -0.00003 -0.00001 1.87302 A17 1.91128 0.00001 0.00001 0.00010 0.00011 1.91140 A18 1.91129 0.00001 0.00001 0.00010 0.00011 1.91140 A19 2.17509 0.00001 -0.00001 0.00005 0.00004 2.17512 A20 2.02568 -0.00002 0.00003 -0.00013 -0.00010 2.02557 A21 2.08242 0.00000 -0.00002 0.00008 0.00007 2.08249 A22 2.12449 0.00002 0.00001 0.00009 0.00011 2.12459 A23 2.12929 0.00001 -0.00003 0.00009 0.00007 2.12935 A24 2.02941 -0.00003 0.00001 -0.00019 -0.00017 2.02924 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D4 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D5 -3.14129 0.00000 -0.00002 0.00029 0.00027 -3.14102 D6 1.02500 0.00001 0.00000 0.00033 0.00033 1.02533 D7 -1.02439 -0.00001 -0.00004 0.00025 0.00021 -1.02418 D8 0.00031 0.00000 -0.00002 0.00029 0.00027 0.00059 D9 -2.11658 0.00001 0.00000 0.00033 0.00034 -2.11625 D10 2.11721 -0.00001 -0.00004 0.00026 0.00022 2.11743 D11 -1.01955 0.00001 0.00001 0.00007 0.00008 -1.01947 D12 1.01953 -0.00001 -0.00001 -0.00006 -0.00007 1.01946 D13 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D14 1.10250 0.00002 0.00001 0.00014 0.00015 1.10265 D15 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D16 -1.01955 0.00001 0.00001 0.00007 0.00008 -1.01947 D17 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D18 -1.10253 -0.00002 -0.00002 -0.00013 -0.00015 -1.10267 D19 1.01953 -0.00001 -0.00001 -0.00006 -0.00007 1.01946 D20 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D21 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D22 1.02472 0.00001 0.00002 0.00007 0.00009 1.02481 D23 -2.11687 0.00001 0.00002 0.00007 0.00009 -2.11678 D24 -1.02467 -0.00001 -0.00002 -0.00001 -0.00003 -1.02470 D25 2.11693 -0.00001 -0.00002 -0.00001 -0.00003 2.11690 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-4.323631D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0752 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0765 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5196 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.5427 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0859 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0859 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5196 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.316 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0765 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0732 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0752 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9992 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7241 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2767 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.3141 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.6232 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.0628 -DE/DX = 0.0 ! ! A7 A(2,6,7) 112.3908 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.5085 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.5087 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.9914 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9916 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.3165 -DE/DX = 0.0 ! ! A13 A(6,7,10) 108.9915 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.9916 -DE/DX = 0.0 ! ! A15 A(6,7,12) 112.3907 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.3166 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.5085 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.5086 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.6232 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.0627 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.3141 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7241 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9993 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2767 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9998 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0008 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0002 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.9993 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -179.9826 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 58.7282 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -58.6932 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 0.0179 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -121.2712 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 121.3074 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.4159 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.4148 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 179.9995 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 63.1687 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 179.9994 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.4159 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 179.9993 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -63.1701 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.4147 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -179.9984 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 0.0017 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 58.7123 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -121.2876 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -58.7091 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 121.291 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.9999 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.0001 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009242 -0.000116 -0.017499 2 6 0 0.018486 0.000125 1.298171 3 1 0 0.890370 -0.000366 -0.606335 4 1 0 -0.933825 -0.000074 -0.562485 5 1 0 -0.908853 0.000368 1.844882 6 6 0 1.286903 0.000100 2.135041 7 6 0 0.991881 -0.000009 3.649263 8 1 0 1.882332 0.874832 1.891084 9 1 0 1.882379 -0.874567 1.890965 10 1 0 0.396416 0.874665 3.893341 11 1 0 0.396443 -0.874734 3.893221 12 6 0 2.260299 -0.000046 4.486131 13 6 0 2.288029 -0.000166 5.801801 14 1 0 3.187637 0.000034 3.939418 15 1 0 3.212614 -0.000185 6.346785 16 1 0 1.388420 -0.000249 6.390640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315962 0.000000 3 H 1.075188 2.094594 0.000000 4 H 1.073249 2.090200 1.824722 0.000000 5 H 2.068276 1.076499 3.040669 2.407496 0.000000 6 C 2.512652 1.519616 2.769907 3.494035 2.214845 7 C 3.800972 2.544628 4.256808 4.631108 2.620798 8 H 2.826000 2.142564 2.826140 3.836170 2.925327 9 H 2.825796 2.142565 2.825742 3.836034 2.925510 10 H 4.027960 2.764517 4.610504 4.731711 2.581531 11 H 4.027811 2.764509 4.610258 4.731591 2.581722 12 C 5.043164 3.897283 5.273511 5.974191 4.125497 13 C 6.256333 5.043165 6.558785 7.133336 5.086970 14 H 5.086967 4.125495 5.093262 6.103571 4.600904 15 H 7.133334 5.974190 7.330668 8.057975 6.103574 16 H 6.558788 5.273514 7.014678 7.330672 5.093267 6 7 8 9 10 6 C 0.000000 7 C 1.542694 0.000000 8 H 1.085913 2.156256 0.000000 9 H 1.085912 2.156258 1.749399 0.000000 10 H 2.156258 1.085913 2.493386 3.045883 0.000000 11 H 2.156258 1.085913 3.045882 2.493398 1.749399 12 C 2.544627 1.519616 2.764514 2.764507 2.142564 13 C 3.800971 2.512652 4.027892 4.027874 2.825907 14 H 2.620795 2.214844 2.581621 2.581625 2.925409 15 H 4.631106 3.494035 4.731656 4.731638 3.836107 16 H 4.256809 2.769908 4.610392 4.610369 2.825959 11 12 13 14 15 11 H 0.000000 12 C 2.142565 0.000000 13 C 2.825889 1.315962 0.000000 14 H 2.925427 1.076499 2.068276 0.000000 15 H 3.836096 2.090200 1.073249 2.407496 0.000000 16 H 2.825924 2.094595 1.075188 3.040670 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.126016 -0.115964 -0.000147 2 6 0 1.909872 0.386776 0.000096 3 1 0 3.304206 -1.176283 -0.000357 4 1 0 3.996312 0.512088 -0.000145 5 1 0 1.781395 1.455582 0.000299 6 6 0 0.634219 -0.439023 0.000127 7 6 0 -0.634220 0.439025 0.000005 8 1 0 0.618656 -1.082267 0.874885 9 1 0 0.618716 -1.082427 -0.874514 10 1 0 -0.618722 1.082420 0.874653 11 1 0 -0.618654 1.082278 -0.874746 12 6 0 -1.909871 -0.386776 0.000024 13 6 0 -3.126017 0.115962 -0.000094 14 1 0 -1.781392 -1.455581 0.000145 15 1 0 -3.996311 -0.512092 -0.000073 16 1 0 -3.304209 1.176281 -0.000216 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1188440 1.2731600 1.2186320 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17348 -11.17345 -11.16896 -11.16874 -11.15663 Alpha occ. eigenvalues -- -11.15661 -1.09759 -1.05315 -0.98056 -0.86047 Alpha occ. eigenvalues -- -0.77081 -0.74874 -0.64445 -0.62791 -0.61653 Alpha occ. eigenvalues -- -0.60501 -0.56237 -0.51661 -0.48923 -0.48615 Alpha occ. eigenvalues -- -0.46571 -0.36150 -0.36064 Alpha virt. eigenvalues -- 0.17038 0.19817 0.27902 0.29485 0.30673 Alpha virt. eigenvalues -- 0.31557 0.32225 0.33853 0.36177 0.36528 Alpha virt. eigenvalues -- 0.40252 0.41888 0.46767 0.47077 0.51370 Alpha virt. eigenvalues -- 0.59318 0.59962 0.87683 0.88205 0.94273 Alpha virt. eigenvalues -- 0.96106 0.99220 1.01399 1.03229 1.06552 Alpha virt. eigenvalues -- 1.06999 1.09572 1.11759 1.12251 1.15405 Alpha virt. eigenvalues -- 1.19695 1.22038 1.29020 1.32690 1.33984 Alpha virt. eigenvalues -- 1.36147 1.39287 1.40213 1.41260 1.42019 Alpha virt. eigenvalues -- 1.43542 1.48206 1.59474 1.62643 1.64599 Alpha virt. eigenvalues -- 1.73138 1.75557 2.02188 2.06310 2.16478 Alpha virt. eigenvalues -- 2.64460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200889 0.549250 0.400656 0.396867 -0.042189 -0.081857 2 C 0.549250 5.264584 -0.055638 -0.050380 0.401275 0.266668 3 H 0.400656 -0.055638 0.469905 -0.021733 0.002301 -0.001210 4 H 0.396867 -0.050380 -0.021733 0.464499 -0.002252 0.002469 5 H -0.042189 0.401275 0.002301 -0.002252 0.455344 -0.039601 6 C -0.081857 0.266668 -0.001210 0.002469 -0.039601 5.443570 7 C 0.002765 -0.067717 0.000003 -0.000062 -0.003006 0.248155 8 H -0.001523 -0.046652 0.000767 -0.000021 0.001870 0.386307 9 H -0.001521 -0.046652 0.000768 -0.000021 0.001871 0.386311 10 H 0.000061 -0.000257 0.000002 0.000000 0.001266 -0.045202 11 H 0.000061 -0.000257 0.000002 0.000000 0.001265 -0.045201 12 C -0.000054 0.003852 0.000001 0.000000 0.000070 -0.067717 13 C 0.000000 -0.000054 0.000000 0.000000 -0.000001 0.002765 14 H -0.000001 0.000070 0.000000 0.000000 0.000004 -0.003006 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000062 16 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.000003 7 8 9 10 11 12 1 C 0.002765 -0.001523 -0.001521 0.000061 0.000061 -0.000054 2 C -0.067717 -0.046652 -0.046652 -0.000257 -0.000257 0.003852 3 H 0.000003 0.000767 0.000768 0.000002 0.000002 0.000001 4 H -0.000062 -0.000021 -0.000021 0.000000 0.000000 0.000000 5 H -0.003006 0.001870 0.001871 0.001266 0.001265 0.000070 6 C 0.248155 0.386307 0.386311 -0.045202 -0.045201 -0.067717 7 C 5.443570 -0.045203 -0.045200 0.386310 0.386309 0.266668 8 H -0.045203 0.498407 -0.024807 -0.002030 0.003165 -0.000257 9 H -0.045200 -0.024807 0.498401 0.003165 -0.002030 -0.000257 10 H 0.386310 -0.002030 0.003165 0.498407 -0.024807 -0.046652 11 H 0.386309 0.003165 -0.002030 -0.024807 0.498401 -0.046651 12 C 0.266668 -0.000257 -0.000257 -0.046652 -0.046651 5.264584 13 C -0.081857 0.000061 0.000061 -0.001522 -0.001522 0.549250 14 H -0.039601 0.001266 0.001266 0.001870 0.001870 0.401275 15 H 0.002469 0.000000 0.000000 -0.000021 -0.000021 -0.050380 16 H -0.001210 0.000002 0.000002 0.000767 0.000768 -0.055638 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000054 0.000070 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000004 0.000000 0.000000 6 C 0.002765 -0.003006 -0.000062 0.000003 7 C -0.081857 -0.039601 0.002469 -0.001210 8 H 0.000061 0.001266 0.000000 0.000002 9 H 0.000061 0.001266 0.000000 0.000002 10 H -0.001522 0.001870 -0.000021 0.000767 11 H -0.001522 0.001870 -0.000021 0.000768 12 C 0.549250 0.401275 -0.050380 -0.055638 13 C 5.200889 -0.042189 0.396867 0.400656 14 H -0.042189 0.455345 -0.002252 0.002301 15 H 0.396867 -0.002252 0.464499 -0.021733 16 H 0.400656 0.002301 -0.021733 0.469905 Mulliken atomic charges: 1 1 C -0.423405 2 C -0.218094 3 H 0.204178 4 H 0.210635 5 H 0.221784 6 C -0.452391 7 C -0.452391 8 H 0.228649 9 H 0.228644 10 H 0.228644 11 H 0.228649 12 C -0.218094 13 C -0.423405 14 H 0.221784 15 H 0.210635 16 H 0.204178 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008592 2 C 0.003690 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.004902 7 C 0.004902 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.003690 13 C -0.008592 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 969.4413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5231 YY= -36.3750 ZZ= -42.3484 XY= -0.1750 XZ= -0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5591 YY= 2.7072 ZZ= -3.2662 XY= -0.1750 XZ= -0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0006 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0029 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0002 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1101.5140 YYYY= -106.4191 ZZZZ= -56.5161 XXXY= 5.5799 XXXZ= -0.0051 YYYX= -0.9009 YYYZ= 0.0012 ZZZX= 0.0002 ZZZY= -0.0004 XXYY= -199.1731 XXZZ= -236.8678 YYZZ= -27.4064 XXYZ= 0.0015 YYXZ= -0.0004 ZZXY= -2.0753 N-N= 2.110917565364D+02 E-N=-9.603316562510D+02 KE= 2.312679162111D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt hf/3-21g geom=connectivity||Anti A reactant opt||0,1|C,-0.0092416587,-0.000116 2906,-0.0174987283|C,0.0184860621,0.0001247999,1.2981713284|H,0.890369 655,-0.0003663588,-0.6063349913|H,-0.9338249282,-0.0000743111,-0.56248 45693|H,-0.9088530672,0.0003682152,1.8448822954|C,1.2869029954,0.00009 96456,2.1350412735|C,0.9918811852,-0.0000091854,3.6492629236|H,1.88233 21021,0.87483204,1.8910844773|H,1.8823785878,-0.8745667228,1.890965142 1|H,0.3964163377,0.8746647218,3.8933406807|H,0.3964426408,-0.874734288 3,3.8932205234|C,2.2602992864,-0.0000461582,4.4861313491|C,2.288029439 5,-0.0001657921,5.8018012693|H,3.1876373863,0.0000343116,3.9394184015| H,3.2126140465,-0.0001854163,6.3467848084|H,1.3884195292,-0.0002490305 ,6.3906397461||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6853962|RMSD =7.727e-009|RMSF=1.703e-005|Thermal=0.|Dipole=0.,0.0000205,0.0000002|P G=C01 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:31:11 2011.