Entering Link 1 = C:\G03W\l1.exe PID= 1832. 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 12-Feb-2011 ****************************************** %chk=jyx_gau_opt.chk %mem=250MB %nproc=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; -------------- jyx gauche opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 -180. D2 180. D3 0. D4 90. D5 -30. D6 -150. D7 60. D8 180. D9 -60. D10 30. D11 -150. D12 0. D13 180. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 1 0 -1.173638 -1.008806 -2.574267 8 1 0 -0.299986 0.504403 -2.574267 9 6 0 -2.431042 0.725963 -2.730933 10 1 0 -2.431042 1.734769 -2.374267 11 1 0 -2.431042 0.725963 -3.800933 12 6 0 -3.688447 0.000000 -2.217600 13 1 0 -3.661949 -0.519701 -1.282662 14 6 0 -4.828524 0.019376 -2.950004 15 1 0 -4.855022 0.539078 -3.884942 16 1 0 -5.702175 -0.485027 -2.593338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.003658 3.959267 3.096368 2.148263 2.790944 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.727598 4.569911 4.077159 2.514809 2.708485 10 H 3.815302 4.558768 4.203142 2.732978 2.845902 11 H 4.569911 5.492083 4.739981 3.444314 3.744306 12 C 4.303765 4.940947 4.912254 2.948875 2.613022 13 H 3.914739 4.383490 4.678066 2.613022 2.002156 14 C 5.658405 6.282950 6.241363 4.303765 3.914739 15 H 6.241363 6.957966 6.703761 4.912254 4.678066 16 H 6.282950 6.794858 6.957966 4.940947 4.383490 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203142 4.739981 2.691159 3.096368 16 H 4.569911 4.558768 5.492083 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432624 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003467 2.829200 -0.415471 2 1 0 0.261262 3.387369 -1.289122 3 1 0 -0.273670 3.340690 0.484679 4 6 0 0.003467 1.474434 -0.449031 5 1 0 0.273670 0.962944 -1.349181 6 6 0 -0.377545 0.671089 0.808373 7 1 0 -1.431643 0.487303 0.808373 8 1 0 -0.112816 1.229257 1.682025 9 6 0 0.377545 -0.671089 0.808373 10 1 0 1.431643 -0.487303 0.808373 11 1 0 0.112816 -1.229257 1.682025 12 6 0 -0.003467 -1.474434 -0.449031 13 1 0 -0.273670 -0.962944 -1.349181 14 6 0 0.003467 -2.829200 -0.415471 15 1 0 0.273670 -3.340690 0.484679 16 1 0 -0.261262 -3.387369 -1.289122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.1012858365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.677645829 A.U. after 11 cycles Convg = 0.5766D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.394706 0.400285 0.541371 -0.038142 -0.082277 2 H 0.394706 0.464413 -0.018839 -0.051928 -0.001078 0.002596 3 H 0.400285 -0.018839 0.462818 -0.054292 0.001924 -0.001381 4 C 0.541371 -0.051928 -0.054292 5.310822 0.397435 0.271423 5 H -0.038142 -0.001078 0.001924 0.397435 0.441025 -0.031168 6 C -0.082277 0.002596 -0.001381 0.271423 -0.031168 5.447862 7 H -0.001212 -0.000061 0.000271 -0.047962 0.001158 0.382174 8 H -0.000418 0.000067 0.001521 -0.045519 0.001492 0.394714 9 C 0.002651 -0.000076 0.000017 -0.089054 -0.003955 0.246963 10 H 0.000196 -0.000003 0.000008 -0.000425 0.000596 -0.046047 11 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 12 C 0.000171 0.000002 -0.000003 -0.005609 0.000052 -0.089054 13 H 0.000108 -0.000003 0.000000 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 7 8 9 10 11 12 1 C -0.001212 -0.000418 0.002651 0.000196 -0.000049 0.000171 2 H -0.000061 0.000067 -0.000076 -0.000003 0.000000 0.000002 3 H 0.000271 0.001521 0.000017 0.000008 0.000000 -0.000003 4 C -0.047962 -0.045519 -0.089054 -0.000425 0.003850 -0.005609 5 H 0.001158 0.001492 -0.003955 0.000596 0.000028 0.000052 6 C 0.382174 0.394714 0.246963 -0.046047 -0.039094 -0.089054 7 H 0.494434 -0.021360 -0.046047 0.003395 -0.001184 -0.000425 8 H -0.021360 0.480653 -0.039094 -0.001184 -0.001680 0.003850 9 C -0.046047 -0.039094 5.447862 0.382174 0.394714 0.271423 10 H 0.003395 -0.001184 0.382174 0.494434 -0.021360 -0.047962 11 H -0.001184 -0.001680 0.394714 -0.021360 0.480653 -0.045519 12 C -0.000425 0.003850 0.271423 -0.047962 -0.045519 5.310822 13 H 0.000596 0.000028 -0.031168 0.001158 0.001492 0.397435 14 C 0.000196 -0.000049 -0.082277 -0.001212 -0.000418 0.541371 15 H 0.000008 0.000000 -0.001381 0.000271 0.001521 -0.054292 16 H -0.000003 0.000000 0.002596 -0.000061 0.000067 -0.051928 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H -0.000003 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 -0.000003 0.000002 5 H 0.002286 0.000108 0.000000 -0.000003 6 C -0.003955 0.002651 0.000017 -0.000076 7 H 0.000596 0.000196 0.000008 -0.000003 8 H 0.000028 -0.000049 0.000000 0.000000 9 C -0.031168 -0.082277 -0.001381 0.002596 10 H 0.001158 -0.001212 0.000271 -0.000061 11 H 0.001492 -0.000418 0.001521 0.000067 12 C 0.397435 0.541371 -0.054292 -0.051928 13 H 0.441025 -0.038142 0.001924 -0.001078 14 C -0.038142 5.206050 0.400285 0.394706 15 H 0.001924 0.400285 0.462818 -0.018839 16 H -0.001078 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.423438 2 H 0.210204 3 H 0.207670 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.236024 8 H 0.226979 9 C -0.455347 10 H 0.236024 11 H 0.226979 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 2 H 0.000000 3 H 0.000000 4 C -0.002091 5 H 0.000000 6 C 0.007656 7 H 0.000000 8 H 0.000000 9 C 0.007656 10 H 0.000000 11 H 0.000000 12 C -0.002091 13 H 0.000000 14 C -0.005565 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= 0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= 0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= -3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= 10.2014 XXXZ= 0.0000 YYYX= 11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.2149 N-N= 2.151012858365D+02 E-N=-9.682573668504D+02 KE= 2.311354236896D+02 Symmetry A KE= 1.165648367014D+02 Symmetry B KE= 1.145705869883D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050704234 0.000612045 -0.020063458 2 1 0.005316294 -0.000264287 0.002146808 3 1 0.004266036 0.000375672 0.003163388 4 6 0.061526288 -0.000300900 0.008860056 5 1 -0.000039201 0.000054497 -0.000676403 6 6 -0.016885615 0.009861794 0.022279490 7 1 0.000033204 -0.009816734 -0.004846764 8 1 0.009618692 0.001556764 -0.002086785 9 6 -0.006901466 -0.023595271 0.016564649 10 1 0.001106917 0.010474983 0.002984954 11 1 -0.002656094 0.002463094 -0.009283090 12 6 -0.038084211 0.013835189 -0.047140806 13 1 0.000587614 0.000262129 -0.000219150 14 6 0.041910544 -0.005689084 0.034423493 15 1 -0.004607466 -0.000572797 -0.002605834 16 1 -0.004487302 0.000742906 -0.003500547 ------------------------------------------------------------------- Cartesian Forces: Max 0.061526288 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989245 RMS 0.009867329 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 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10546383D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11700866 RMS(Int)= 0.00267609 Iteration 2 RMS(Cart)= 0.00493789 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00041373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R2 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R3 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R4 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R5 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R6 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R7 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R8 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R9 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R10 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R11 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R12 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R13 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R14 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R15 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 A1 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 A2 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A3 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A4 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A5 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A6 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A7 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A8 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A9 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A10 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A11 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A12 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A13 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A14 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A15 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A16 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A17 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A18 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A19 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A20 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A21 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A22 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A23 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 D2 3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D3 3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D4 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D5 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D6 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D7 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D8 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D9 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D10 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D11 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D12 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D13 -1.04720 -0.00680 0.00000 -0.11152 -0.11144 -1.15864 D14 3.14159 0.00438 0.00000 -0.00876 -0.00875 3.13285 D15 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D16 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D17 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D18 1.04720 -0.00365 0.00000 -0.07797 -0.07807 0.96913 D19 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D20 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D21 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D22 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D23 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D24 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D25 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D26 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D27 3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D28 3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D29 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.331630 0.001800 NO RMS Displacement 0.113994 0.001200 NO Predicted change in Energy=-1.090261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106719 0.024090 -0.008765 2 1 0 0.175491 0.036259 1.061167 3 1 0 1.015673 0.034385 -0.577318 4 6 0 -1.070195 -0.001250 -0.615068 5 1 0 -1.959256 -0.003381 -0.020261 6 6 0 -1.206806 -0.020312 -2.140160 7 1 0 -1.210324 -1.040701 -2.497590 8 1 0 -0.334882 0.477826 -2.536441 9 6 0 -2.483551 0.696809 -2.668463 10 1 0 -2.484513 1.714612 -2.303718 11 1 0 -2.452152 0.720206 -3.747304 12 6 0 -3.791587 0.001425 -2.280627 13 1 0 -3.833329 -0.533843 -1.355438 14 6 0 -4.867773 0.034240 -3.051418 15 1 0 -4.855057 0.556072 -3.987947 16 1 0 -5.772242 -0.460419 -2.756663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072209 0.000000 3 H 1.072174 1.841343 0.000000 4 C 1.324149 2.088757 2.086514 0.000000 5 H 2.066190 2.393367 3.026871 1.069687 0.000000 6 C 2.504030 3.487470 2.717514 1.531318 2.249542 7 H 3.010421 3.968007 3.130226 2.154990 2.788206 8 H 2.605769 3.660361 2.420496 2.112315 3.033367 9 C 3.773068 4.627847 4.129923 2.588686 2.788929 10 H 3.852163 4.605968 4.249109 2.792135 2.905439 11 H 4.583566 5.522109 4.748155 3.498744 3.828495 12 C 4.512058 5.187149 5.100206 3.190622 2.909762 13 H 4.201047 4.715468 4.943802 2.909762 2.361406 14 C 5.831245 6.507525 6.382485 4.512058 4.201047 15 H 6.382485 7.146340 6.809553 5.100206 4.943802 16 H 6.507525 7.085058 7.146340 5.187149 4.715468 6 7 8 9 10 6 C 0.000000 7 H 1.081185 0.000000 8 H 1.079552 1.753234 0.000000 9 C 1.556741 2.160844 2.163831 0.000000 10 H 2.160844 3.041857 2.490927 1.081185 0.000000 11 H 2.163831 2.490927 2.451075 1.079552 1.753234 12 C 2.588686 2.792135 3.498744 1.531318 2.154990 13 H 2.788929 2.905439 3.828495 2.249542 2.788206 14 C 3.773068 3.852163 4.583566 2.504030 3.010421 15 H 4.129923 4.249109 4.748155 2.717514 3.130226 16 H 4.627847 4.605968 5.522109 3.487470 3.968007 11 12 13 14 15 11 H 0.000000 12 C 2.112315 0.000000 13 H 3.033367 1.069687 0.000000 14 C 2.605769 1.324149 2.066190 0.000000 15 H 2.420496 2.086514 3.026871 1.072174 0.000000 16 H 3.660361 2.088757 2.393367 1.072209 1.841343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000971 2.915622 -0.344109 2 1 0 0.264628 3.532631 -1.179805 3 1 0 -0.267403 3.394260 0.577562 4 6 0 0.000971 1.595311 -0.444836 5 1 0 0.278729 1.147332 -1.375640 6 6 0 -0.373491 0.682910 0.726588 7 1 0 -1.438182 0.494829 0.722109 8 1 0 -0.124769 1.219170 1.629912 9 6 0 0.373491 -0.682910 0.726588 10 1 0 1.438182 -0.494829 0.722109 11 1 0 0.124769 -1.219170 1.629912 12 6 0 -0.000971 -1.595311 -0.444836 13 1 0 -0.278729 -1.147332 -1.375640 14 6 0 0.000971 -2.915622 -0.344109 15 1 0 0.267403 -3.394260 0.577562 16 1 0 -0.264628 -3.532631 -1.179805 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953527 1.4916586 1.3848801 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.4388387028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.685920640 A.U. after 11 cycles Convg = 0.2499D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014160255 0.000397876 -0.004709853 2 1 0.003063398 -0.000351106 0.000306909 3 1 0.003250908 0.000362259 0.002190986 4 6 0.012790527 0.000980894 -0.004612053 5 1 -0.004939041 -0.001142988 -0.000209548 6 6 -0.008066140 0.003832976 0.009043282 7 1 0.000063540 -0.003119834 -0.000512443 8 1 0.001881903 -0.000492038 -0.005076558 9 6 -0.002244254 -0.009785684 0.007793521 10 1 -0.000513981 0.002859772 0.001248009 11 1 0.003062001 0.003346403 -0.002996804 12 6 -0.002346378 0.005049038 -0.012443170 13 1 0.002310663 -0.000374506 0.004501670 14 6 0.011040563 -0.002199031 0.009804288 15 1 -0.003309812 -0.000396267 -0.002094798 16 1 -0.001883645 0.001032237 -0.002233438 ------------------------------------------------------------------- Cartesian Forces: Max 0.014160255 RMS 0.005246512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007978523 RMS 0.003074008 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= 7.59D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00235 0.00237 0.00266 0.01218 0.01220 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03856 Eigenvalues --- 0.04098 0.05301 0.05385 0.09385 0.09487 Eigenvalues --- 0.12880 0.13226 0.14797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.20594 0.22000 Eigenvalues --- 0.22041 0.25968 0.27932 0.28519 0.32371 Eigenvalues --- 0.36254 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38295 Eigenvalues --- 0.53930 0.540121000.000001000.000001000.00000 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=-4.09330583D-03. Quartic linear search produced a step of 0.10430. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06406261 RMS(Int)= 0.00188897 Iteration 2 RMS(Cart)= 0.00223633 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00007477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R2 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R3 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R4 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R5 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R6 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R7 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R8 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R9 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R10 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R11 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R12 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R13 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R14 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R15 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 A1 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 A2 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A3 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A4 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A5 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A6 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A7 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A8 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A9 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A10 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A11 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A12 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A13 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A14 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A15 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A16 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A17 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A18 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A19 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A20 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A21 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A22 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A23 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A24 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 D1 0.00655 0.00022 0.00068 0.00335 0.00392 0.01048 D2 -3.14075 0.00049 0.00009 0.02177 0.02197 -3.11878 D3 -3.13348 0.00011 0.00085 -0.00026 0.00048 -3.13301 D4 0.00240 0.00039 0.00025 0.01816 0.01852 0.02092 D5 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D6 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D7 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D8 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D9 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D10 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D11 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D12 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D13 -1.15864 0.00168 -0.01162 -0.02734 -0.03898 -1.19762 D14 3.13285 -0.00049 -0.00091 -0.06080 -0.06172 3.07113 D15 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D16 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D17 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D18 0.96913 -0.00216 -0.00814 -0.09477 -0.10289 0.86624 D19 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D20 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D21 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D22 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D23 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D24 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D25 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D26 0.00240 0.00039 0.00025 0.01816 0.01852 0.02092 D27 -3.14075 0.00049 0.00009 0.02177 0.02197 -3.11878 D28 -3.13348 0.00011 0.00085 -0.00026 0.00048 -3.13301 D29 0.00655 0.00022 0.00068 0.00335 0.00392 0.01048 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.184920 0.001800 NO RMS Displacement 0.064339 0.001200 NO Predicted change in Energy=-2.307197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083426 0.047021 -0.020425 2 1 0 0.147759 0.033518 1.050865 3 1 0 1.013194 0.125850 -0.554081 4 6 0 -1.067835 -0.030638 -0.642747 5 1 0 -1.972421 -0.100155 -0.064833 6 6 0 -1.223305 -0.045284 -2.150862 7 1 0 -1.279314 -1.072498 -2.503885 8 1 0 -0.341469 0.406978 -2.594482 9 6 0 -2.473772 0.717901 -2.646787 10 1 0 -2.454057 1.724161 -2.234496 11 1 0 -2.421919 0.804705 -3.727875 12 6 0 -3.778650 0.039645 -2.277927 13 1 0 -3.818290 -0.435988 -1.313927 14 6 0 -4.839986 0.013903 -3.047096 15 1 0 -4.846386 0.468182 -4.021294 16 1 0 -5.750756 -0.461283 -2.736161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073305 0.000000 3 H 1.074929 1.825748 0.000000 4 C 1.310998 2.085691 2.088787 0.000000 5 H 2.061586 2.399545 3.033865 1.075683 0.000000 6 C 2.500966 3.483832 2.753348 1.516179 2.217139 7 H 3.045974 3.986986 3.239347 2.143369 2.715663 8 H 2.633605 3.696941 2.465235 2.128000 3.052264 9 C 3.726542 4.584042 4.109607 2.559911 2.754461 10 H 3.762144 4.518996 4.171358 2.744923 2.875334 11 H 4.538284 5.480359 4.725866 3.471218 3.799829 12 C 4.473477 5.147581 5.093216 3.166587 2.860034 13 H 4.138820 4.641361 4.923034 2.860034 2.253942 14 C 5.779430 6.455329 6.362969 4.473477 4.138820 15 H 6.362969 7.131425 6.817142 5.093216 4.923034 16 H 6.455329 7.027011 7.131425 5.147581 4.641361 6 7 8 9 10 6 C 0.000000 7 H 1.087627 0.000000 8 H 1.085806 1.754027 0.000000 9 C 1.546628 2.157007 2.155487 0.000000 10 H 2.157007 3.045307 2.515470 1.087627 0.000000 11 H 2.155487 2.515470 2.402298 1.085806 1.754027 12 C 2.559911 2.744923 3.471218 1.516179 2.143369 13 H 2.754461 2.875334 3.799829 2.217139 2.715663 14 C 3.726542 3.762144 4.538284 2.500966 3.045974 15 H 4.109607 4.171358 4.725866 2.753348 3.239347 16 H 4.584042 4.518996 5.480359 3.483832 3.986986 11 12 13 14 15 11 H 0.000000 12 C 2.128000 0.000000 13 H 3.052264 1.075683 0.000000 14 C 2.633605 1.310998 2.061586 0.000000 15 H 2.465235 2.088787 3.033865 1.074929 0.000000 16 H 3.696941 2.085691 2.399545 1.073305 1.825748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029835 2.889561 -0.342456 2 1 0 0.273604 3.502836 -1.188892 3 1 0 -0.164004 3.404623 0.580912 4 6 0 -0.029835 1.583012 -0.432381 5 1 0 0.180212 1.112469 -1.376607 6 6 0 -0.395681 0.664418 0.717027 7 1 0 -1.458626 0.436904 0.680733 8 1 0 -0.202570 1.183945 1.650716 9 6 0 0.395681 -0.664418 0.717027 10 1 0 1.458626 -0.436904 0.680733 11 1 0 0.202570 -1.183945 1.650716 12 6 0 0.029835 -1.583012 -0.432381 13 1 0 -0.180212 -1.112469 -1.376607 14 6 0 -0.029835 -2.889561 -0.342456 15 1 0 0.164004 -3.404623 0.580912 16 1 0 -0.273604 -3.502836 -1.188892 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074700 1.5159730 1.4099059 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.6307886792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.688318898 A.U. after 11 cycles Convg = 0.4791D-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 0.005875034 0.001222691 0.003413855 2 1 0.000401454 0.000358508 0.000066717 3 1 0.000155093 -0.000079939 0.000370261 4 6 -0.006350719 -0.000572000 -0.004460429 5 1 -0.000000834 -0.001023934 -0.000257209 6 6 0.001044205 -0.000241282 0.000378147 7 1 -0.000403405 0.000603562 0.000564300 8 1 -0.000272536 -0.001742595 -0.000322607 9 6 -0.000900511 0.000324245 -0.000612799 10 1 -0.000084813 -0.000885435 0.000232957 11 1 -0.000103368 0.001525566 0.000936456 12 6 0.006652162 0.000746038 0.003968174 13 1 -0.000085157 0.000974287 0.000397632 14 6 -0.005371957 -0.000932240 -0.004235376 15 1 -0.000402940 -0.000063156 0.000034471 16 1 -0.000151708 -0.000214318 -0.000474549 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652162 RMS 0.002190395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564823 RMS 0.001391036 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 2 3 Trust test= 1.04D+00 RLast= 4.38D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00183 0.00237 0.00258 0.01243 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03882 Eigenvalues --- 0.04128 0.05313 0.05325 0.09301 0.09493 Eigenvalues --- 0.12842 0.13354 0.14548 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.20413 0.21998 Eigenvalues --- 0.22000 0.25940 0.27728 0.28519 0.33802 Eigenvalues --- 0.37072 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.38900 Eigenvalues --- 0.53930 0.626181000.000001000.000001000.00000 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=-1.80780687D-03. Quartic linear search produced a step of 0.22438. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11022556 RMS(Int)= 0.00381587 Iteration 2 RMS(Cart)= 0.00608385 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00001084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R2 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R3 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R4 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R5 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R6 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R7 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R8 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R9 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R10 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R11 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R12 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R13 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R14 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R15 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 A1 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 A2 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A3 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A4 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A5 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A6 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A7 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A8 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A9 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A10 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A11 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A12 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A13 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A14 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A15 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A16 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A17 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A18 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A19 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A20 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A21 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A22 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A23 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A24 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 D1 0.01048 -0.00020 0.00088 -0.00350 -0.00262 0.00785 D2 -3.11878 -0.00037 0.00493 -0.01814 -0.01320 -3.13199 D3 -3.13301 0.00001 0.00011 0.00457 0.00467 -3.12834 D4 0.02092 -0.00016 0.00416 -0.01007 -0.00591 0.01501 D5 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D6 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D7 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D8 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D9 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D10 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D11 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D12 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D13 -1.19762 -0.00007 -0.00875 -0.08497 -0.09372 -1.29133 D14 3.07113 -0.00030 -0.01385 -0.08861 -0.10246 2.96866 D15 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D16 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D17 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D18 0.86624 -0.00044 -0.02309 -0.09414 -0.11721 0.74903 D19 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D20 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D21 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D22 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D23 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D24 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D25 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D26 0.02092 -0.00016 0.00416 -0.01007 -0.00591 0.01501 D27 -3.11878 -0.00037 0.00493 -0.01814 -0.01320 -3.13199 D28 -3.13301 0.00001 0.00011 0.00457 0.00467 -3.12834 D29 0.01048 -0.00020 0.00088 -0.00350 -0.00262 0.00785 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.298136 0.001800 NO RMS Displacement 0.110262 0.001200 NO Predicted change in Energy=-1.358609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109311 0.096586 -0.053294 2 1 0 0.211311 0.085913 1.015415 3 1 0 1.013063 0.276873 -0.607594 4 6 0 -1.051777 -0.093509 -0.645255 5 1 0 -1.929129 -0.257922 -0.042644 6 6 0 -1.265611 -0.103289 -2.141217 7 1 0 -1.411882 -1.125313 -2.483277 8 1 0 -0.374637 0.273989 -2.633714 9 6 0 -2.477239 0.749480 -2.581685 10 1 0 -2.419846 1.720190 -2.094489 11 1 0 -2.411693 0.924448 -3.651178 12 6 0 -3.802781 0.097855 -2.262237 13 1 0 -3.903596 -0.302478 -1.267506 14 6 0 -4.811783 -0.004434 -3.102552 15 1 0 -4.759031 0.367518 -4.110218 16 1 0 -5.738461 -0.469889 -2.824568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073619 0.000000 3 H 1.075416 1.820282 0.000000 4 C 1.317072 2.094136 2.098134 0.000000 5 H 2.069064 2.412301 3.043299 1.076995 0.000000 6 C 2.507944 3.490189 2.772883 1.511200 2.206394 7 H 3.116389 4.042606 3.371153 2.138368 2.641325 8 H 2.631395 3.700655 2.455786 2.132497 3.068064 9 C 3.675496 4.539576 4.037648 2.548006 2.786039 10 H 3.633070 4.389231 4.009849 2.694698 2.892023 11 H 4.470524 5.418523 4.627280 3.452707 3.827843 12 C 4.492648 5.182285 5.095316 3.196760 2.926387 13 H 4.211530 4.721762 4.994464 2.926387 2.323960 14 C 5.790107 6.495944 6.342932 4.492648 4.211530 15 H 6.342932 7.145328 6.752308 5.095316 4.994464 16 H 6.495944 7.103110 7.145328 5.182285 4.721762 6 7 8 9 10 6 C 0.000000 7 H 1.087627 0.000000 8 H 1.085691 1.748300 0.000000 9 C 1.545726 2.158591 2.156323 0.000000 10 H 2.158591 3.043687 2.562252 1.087627 0.000000 11 H 2.156323 2.562252 2.368107 1.085691 1.748300 12 C 2.548006 2.694698 3.452707 1.511200 2.138368 13 H 2.786039 2.892023 3.827843 2.206394 2.641325 14 C 3.675496 3.633070 4.470524 2.507944 3.116389 15 H 4.037648 4.009849 4.627280 2.772883 3.371153 16 H 4.539576 4.389231 5.418523 3.490189 4.042606 11 12 13 14 15 11 H 0.000000 12 C 2.132497 0.000000 13 H 3.068064 1.076995 0.000000 14 C 2.631395 1.317072 2.069064 0.000000 15 H 2.455786 2.098134 3.043299 1.075416 0.000000 16 H 3.700655 2.094136 2.412301 1.073619 1.820282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083168 2.893859 -0.288421 2 1 0 0.327436 3.536429 -1.113099 3 1 0 -0.011863 3.376133 0.668083 4 6 0 -0.083168 1.596215 -0.440507 5 1 0 0.035475 1.161439 -1.418674 6 6 0 -0.438682 0.636298 0.671201 7 1 0 -1.482484 0.343875 0.582324 8 1 0 -0.327754 1.137787 1.627721 9 6 0 0.438682 -0.636298 0.671201 10 1 0 1.482484 -0.343875 0.582324 11 1 0 0.327754 -1.137787 1.627721 12 6 0 0.083168 -1.596215 -0.440507 13 1 0 -0.035475 -1.161439 -1.418674 14 6 0 -0.083168 -2.893859 -0.288421 15 1 0 0.011863 -3.376133 0.668083 16 1 0 -0.327436 -3.536429 -1.113099 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129495 1.5067109 1.4172930 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 214.6114643625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.689741293 A.U. after 12 cycles Convg = 0.3212D-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 0.000032023 0.001177212 -0.000189724 2 1 -0.000838349 -0.000034226 -0.000021612 3 1 -0.000874406 -0.000550651 -0.000627544 4 6 0.000043524 0.000179209 0.000909706 5 1 0.000987897 -0.001062186 -0.000024855 6 6 0.003754189 -0.001706688 -0.000696271 7 1 -0.000934558 0.000753079 0.000266194 8 1 0.000093575 -0.000589576 0.001122096 9 6 -0.001801270 0.002834206 -0.002492832 10 1 0.000467328 -0.001022834 0.000496790 11 1 -0.001133171 -0.000010635 0.000575557 12 6 -0.000712801 -0.000565616 0.000183218 13 1 -0.000780281 0.001182053 -0.000314181 14 6 0.000478729 -0.000882328 -0.000644331 15 1 0.000790631 0.000502283 0.000764347 16 1 0.000426940 -0.000203301 0.000693440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754189 RMS 0.001064066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996579 RMS 0.000698416 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 3 4 Trust test= 1.05D+00 RLast= 6.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00237 0.00404 0.01250 0.01288 Eigenvalues --- 0.02681 0.02681 0.02688 0.02711 0.03909 Eigenvalues --- 0.04135 0.05311 0.05569 0.09240 0.09421 Eigenvalues --- 0.12804 0.13355 0.15555 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16111 0.20517 0.21967 Eigenvalues --- 0.22000 0.25826 0.27605 0.28519 0.33901 Eigenvalues --- 0.36974 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39002 Eigenvalues --- 0.53930 0.694321000.000001000.000001000.00000 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=-1.34219040D-03. Quartic linear search produced a step of 0.59884. Iteration 1 RMS(Cart)= 0.12054830 RMS(Int)= 0.02669038 Iteration 2 RMS(Cart)= 0.04011821 RMS(Int)= 0.00072305 Iteration 3 RMS(Cart)= 0.00114935 RMS(Int)= 0.00000934 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R2 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R3 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R4 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R5 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R6 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R7 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R8 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R9 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R10 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R11 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R12 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R13 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R14 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R15 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 A1 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 A2 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A3 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A4 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A5 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A6 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A7 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A8 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A9 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A10 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A11 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A12 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A13 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A14 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A15 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A16 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A17 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A18 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A19 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A20 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A21 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A22 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A23 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A24 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 D1 0.00785 -0.00013 -0.00157 -0.00704 -0.00860 -0.00075 D2 -3.13199 -0.00007 -0.00791 -0.00128 -0.00920 -3.14118 D3 -3.12834 -0.00038 0.00280 -0.01769 -0.01488 3.13997 D4 0.01501 -0.00031 -0.00354 -0.01193 -0.01548 -0.00047 D5 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D6 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D7 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D8 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D9 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D10 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D11 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D12 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D13 -1.29133 0.00013 -0.05612 0.06741 0.01128 -1.28005 D14 2.96866 -0.00028 -0.06136 0.05988 -0.00147 2.96719 D15 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D16 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D17 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D18 0.74903 0.00065 -0.07019 0.07013 -0.00007 0.74896 D19 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D20 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D21 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D22 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D23 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D24 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D25 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D26 0.01501 -0.00031 -0.00354 -0.01193 -0.01548 -0.00047 D27 -3.13199 -0.00007 -0.00791 -0.00128 -0.00920 -3.14118 D28 -3.12834 -0.00038 0.00280 -0.01769 -0.01488 3.13997 D29 0.00785 -0.00013 -0.00157 -0.00704 -0.00860 -0.00075 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.626466 0.001800 NO RMS Displacement 0.157548 0.001200 NO Predicted change in Energy=-1.332063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060309 0.142240 -0.075886 2 1 0 0.174523 0.074475 0.989759 3 1 0 0.911447 0.520257 -0.613061 4 6 0 -1.050350 -0.215682 -0.684092 5 1 0 -1.872384 -0.589433 -0.097421 6 6 0 -1.286462 -0.150837 -2.170509 7 1 0 -1.508106 -1.146377 -2.548291 8 1 0 -0.378911 0.181417 -2.664772 9 6 0 -2.456622 0.796892 -2.552010 10 1 0 -2.324731 1.740613 -2.027664 11 1 0 -2.410920 1.014998 -3.614403 12 6 0 -3.807052 0.218386 -2.218754 13 1 0 -3.982943 0.015985 -1.175821 14 6 0 -4.755657 -0.045974 -3.091594 15 1 0 -4.633500 0.137940 -4.143803 16 1 0 -5.702421 -0.458882 -2.797690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.075123 1.819563 0.000000 4 C 1.315898 2.094345 2.096497 0.000000 5 H 2.066667 2.410925 3.040890 1.076853 0.000000 6 C 2.507416 3.488916 2.776116 1.506449 2.198492 7 H 3.198944 4.103597 3.518099 2.133300 2.539616 8 H 2.626173 3.697745 2.447316 2.128758 3.068544 9 C 3.590920 4.470899 3.896145 2.547945 2.878930 10 H 3.471693 4.257596 3.736739 2.693756 3.059342 11 H 4.403384 5.363525 4.504547 3.457231 3.902997 12 C 4.422009 5.115487 4.993357 3.184809 2.982544 13 H 4.192098 4.688036 4.952378 2.982544 2.446209 14 C 5.685372 6.401455 6.211265 4.422009 4.192098 15 H 6.211265 7.033816 6.584736 4.993357 4.952378 16 H 6.401455 7.011968 7.033816 5.115487 4.688036 6 7 8 9 10 6 C 0.000000 7 H 1.087632 0.000000 8 H 1.085513 1.746907 0.000000 9 C 1.553386 2.162403 2.169886 0.000000 10 H 2.162403 3.045100 2.573560 1.087632 0.000000 11 H 2.169886 2.573560 2.392847 1.085513 1.746907 12 C 2.547945 2.693756 3.457231 1.506449 2.133300 13 H 2.878930 3.059342 3.902997 2.198492 2.539616 14 C 3.590920 3.471693 4.403384 2.507416 3.198944 15 H 3.896145 3.736739 4.504547 2.776116 3.518099 16 H 4.470899 4.257596 5.363525 3.488916 4.103597 11 12 13 14 15 11 H 0.000000 12 C 2.128758 0.000000 13 H 3.068544 1.076853 0.000000 14 C 2.626173 1.315898 2.066667 0.000000 15 H 2.447316 2.096497 3.040890 1.075123 0.000000 16 H 3.697745 2.094345 2.410925 1.073887 1.819563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611796 2.776071 -0.282176 2 1 0 -0.599951 3.454270 -1.114726 3 1 0 -0.624438 3.232609 0.691119 4 6 0 -0.611796 1.470190 -0.444230 5 1 0 -0.600254 1.065683 -1.442155 6 6 0 -0.628323 0.456576 0.670087 7 1 0 -1.513074 -0.169607 0.580335 8 1 0 -0.698957 0.971024 1.623340 9 6 0 0.628323 -0.456576 0.670087 10 1 0 1.513074 0.169607 0.580335 11 1 0 0.698957 -0.971024 1.623340 12 6 0 0.611796 -1.470190 -0.444230 13 1 0 0.600254 -1.065683 -1.442155 14 6 0 0.611796 -2.776071 -0.282176 15 1 0 0.624438 -3.232609 0.691119 16 1 0 0.599951 -3.454270 -1.114726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918158 1.5479855 1.4648081 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.2332109719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.690919438 A.U. after 12 cycles Convg = 0.8023D-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 0.001789384 0.001186080 -0.000073853 2 1 -0.001039661 -0.000198334 -0.000228513 3 1 -0.000569641 -0.000350108 -0.000813615 4 6 -0.002488030 -0.001160376 0.002712466 5 1 0.000451748 -0.000134275 0.000070407 6 6 0.002781627 -0.002171234 -0.002969459 7 1 -0.000778249 0.001236970 0.000248358 8 1 -0.000645543 0.001198759 0.000610247 9 6 0.000406958 0.004012165 -0.002237479 10 1 0.000543423 -0.001372547 0.000135111 11 1 0.000170559 -0.001472991 0.000165399 12 6 -0.001305675 -0.001029921 0.003482630 13 1 -0.000322123 0.000209114 -0.000282084 14 6 -0.000491999 -0.000437035 -0.002044767 15 1 0.000848067 0.000510858 0.000358948 16 1 0.000649157 -0.000027124 0.000866204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012165 RMS 0.001409934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204919 RMS 0.000748609 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 4 5 Trust test= 8.84D-01 RLast= 9.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00416 0.01252 0.01299 Eigenvalues --- 0.02654 0.02681 0.02681 0.02708 0.03920 Eigenvalues --- 0.04163 0.05305 0.05466 0.09224 0.09654 Eigenvalues --- 0.12789 0.13397 0.14946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21101 0.21958 Eigenvalues --- 0.22000 0.25283 0.27889 0.28519 0.34048 Eigenvalues --- 0.36709 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37257 0.39154 Eigenvalues --- 0.53930 0.689411000.000001000.000001000.00000 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=-4.99674051D-04. Quartic linear search produced a step of 0.22577. Iteration 1 RMS(Cart)= 0.08202342 RMS(Int)= 0.00260877 Iteration 2 RMS(Cart)= 0.00501430 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R2 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R3 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R4 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R5 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R6 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R7 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R8 2.93547 -0.00024 0.00327 0.00229 0.00556 2.94103 R9 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R10 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R11 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R12 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R13 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R14 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R15 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 A1 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 A2 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A3 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A4 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A5 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A6 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A7 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A8 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A9 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A10 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A11 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A12 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A13 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A14 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A15 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A16 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A17 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A18 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A19 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A20 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A21 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A22 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A23 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A24 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 D1 -0.00075 -0.00008 -0.00194 0.00069 -0.00127 -0.00201 D2 -3.14118 -0.00020 -0.00208 -0.01586 -0.01792 3.12408 D3 3.13997 -0.00012 -0.00336 0.00259 -0.00078 3.13919 D4 -0.00047 -0.00023 -0.00349 -0.01395 -0.01743 -0.01790 D5 2.09939 0.00086 0.05921 0.05543 0.11465 2.21404 D6 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D7 -2.06956 0.00026 0.05741 0.05182 0.10923 -1.96033 D8 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D9 -3.08305 -0.00058 0.05967 0.02404 0.08369 -2.99936 D10 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D11 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D12 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D13 -1.28005 0.00049 0.00255 0.05790 0.06045 -1.21960 D14 2.96719 -0.00006 -0.00033 0.06024 0.05992 3.02712 D15 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D16 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D17 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D18 0.74896 0.00066 -0.00002 0.07325 0.07322 0.82218 D19 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D20 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D21 -2.06956 0.00026 0.05741 0.05182 0.10923 -1.96033 D22 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D23 2.09939 0.00086 0.05921 0.05543 0.11465 2.21404 D24 -3.08305 -0.00058 0.05967 0.02404 0.08369 -2.99936 D25 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D26 -0.00047 -0.00023 -0.00349 -0.01395 -0.01743 -0.01790 D27 -3.14118 -0.00020 -0.00208 -0.01586 -0.01792 3.12408 D28 3.13997 -0.00012 -0.00336 0.00259 -0.00078 3.13919 D29 -0.00075 -0.00008 -0.00194 0.00069 -0.00127 -0.00201 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.302484 0.001800 NO RMS Displacement 0.083564 0.001200 NO Predicted change in Energy=-3.526033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001684 0.148402 -0.075466 2 1 0 0.101350 0.052589 0.989130 3 1 0 0.823024 0.614558 -0.588615 4 6 0 -1.065065 -0.280878 -0.715132 5 1 0 -1.861126 -0.743253 -0.158163 6 6 0 -1.281685 -0.160032 -2.203272 7 1 0 -1.519233 -1.134140 -2.620906 8 1 0 -0.366001 0.183866 -2.672517 9 6 0 -2.434915 0.821378 -2.562497 10 1 0 -2.256345 1.761435 -2.048553 11 1 0 -2.410345 1.020336 -3.628680 12 6 0 -3.793171 0.283100 -2.186353 13 1 0 -3.983381 0.176052 -1.132750 14 6 0 -4.724908 -0.068231 -3.046492 15 1 0 -4.582027 0.022307 -4.107911 16 1 0 -5.671639 -0.461471 -2.727837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073536 0.000000 3 H 1.074812 1.823705 0.000000 4 C 1.315829 2.091945 2.093488 0.000000 5 H 2.066869 2.408518 3.038683 1.075973 0.000000 6 C 2.503942 3.485603 2.763495 1.508671 2.204171 7 H 3.230691 4.131219 3.560101 2.136890 2.516900 8 H 2.623189 3.693685 2.437606 2.129797 3.068701 9 C 3.546157 4.431448 3.814859 2.550336 2.925428 10 H 3.404943 4.207897 3.595728 2.714443 3.162789 11 H 4.382177 5.345028 4.456605 3.462903 3.931460 12 C 4.344526 5.030320 4.896109 3.150417 2.983246 13 H 4.123027 4.604633 4.856943 2.983246 2.509763 14 C 5.587002 6.292345 6.106301 4.344526 4.123027 15 H 6.106301 6.922049 6.476942 4.896109 4.856943 16 H 6.292345 6.885311 6.922049 5.030320 4.604633 6 7 8 9 10 6 C 0.000000 7 H 1.086155 0.000000 8 H 1.084866 1.752070 0.000000 9 C 1.556325 2.160078 2.167702 0.000000 10 H 2.160078 3.042248 2.539971 1.086155 0.000000 11 H 2.167702 2.539971 2.406921 1.084866 1.752070 12 C 2.550336 2.714443 3.462903 1.508671 2.136890 13 H 2.925428 3.162789 3.931460 2.204171 2.516900 14 C 3.546157 3.404943 4.382177 2.503942 3.230691 15 H 3.814859 3.595728 4.456605 2.763495 3.560101 16 H 4.431448 4.207897 5.345028 3.485603 4.131219 11 12 13 14 15 11 H 0.000000 12 C 2.129797 0.000000 13 H 3.068701 1.075973 0.000000 14 C 2.623189 1.315829 2.066869 0.000000 15 H 2.437606 2.093488 3.038683 1.074812 0.000000 16 H 3.693685 2.091945 2.408518 1.073536 1.823705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506603 2.747181 -0.309568 2 1 0 -0.496789 3.406623 -1.156633 3 1 0 -0.410880 3.212300 0.654653 4 6 0 -0.629270 1.444057 -0.444581 5 1 0 -0.724481 1.024624 -1.430850 6 6 0 -0.629270 0.457774 0.697056 7 1 0 -1.511202 -0.173454 0.638078 8 1 0 -0.673885 0.997094 1.637310 9 6 0 0.629270 -0.457774 0.697056 10 1 0 1.511202 0.173454 0.638078 11 1 0 0.673885 -0.997094 1.637310 12 6 0 0.629270 -1.444057 -0.444581 13 1 0 0.724481 -1.024624 -1.430850 14 6 0 0.506603 -2.747181 -0.309568 15 1 0 0.410880 -3.212300 0.654653 16 1 0 0.496789 -3.406623 -1.156633 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7986666 1.5934655 1.5059949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 215.7627729741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691343944 A.U. after 11 cycles Convg = 0.8061D-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 0.000965630 0.000638314 -0.000021179 2 1 -0.000105035 -0.000207723 -0.000106878 3 1 -0.000045211 -0.000092512 -0.000159212 4 6 -0.002089788 0.000128821 0.000904654 5 1 -0.000128624 -0.000332168 -0.000188343 6 6 0.000572460 -0.001208456 -0.001288059 7 1 -0.000054497 0.000528929 -0.000022504 8 1 -0.000288594 0.000629048 0.000192594 9 6 0.000416615 0.001779499 -0.000327093 10 1 0.000198312 -0.000445898 -0.000212344 11 1 0.000168635 -0.000698307 0.000003298 12 6 0.000343435 -0.001137078 0.001947129 13 1 0.000122205 0.000328462 0.000198825 14 6 -0.000281257 -0.000243191 -0.001096397 15 1 0.000125896 0.000139095 0.000027454 16 1 0.000079819 0.000193165 0.000148056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089788 RMS 0.000678631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409717 RMS 0.000446169 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 5 6 Trust test= 1.20D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00237 0.00335 0.01250 0.01371 Eigenvalues --- 0.02646 0.02681 0.02681 0.02748 0.03961 Eigenvalues --- 0.04189 0.05151 0.05337 0.09166 0.09324 Eigenvalues --- 0.12758 0.13363 0.14253 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16134 0.19851 0.21981 Eigenvalues --- 0.22000 0.25105 0.27782 0.28519 0.34215 Eigenvalues --- 0.36654 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37250 0.39247 Eigenvalues --- 0.53930 0.695151000.000001000.000001000.00000 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=-1.82066171D-04. Quartic linear search produced a step of 0.58207. Iteration 1 RMS(Cart)= 0.07745067 RMS(Int)= 0.00181295 Iteration 2 RMS(Cart)= 0.00255608 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R2 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R3 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R4 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R5 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R6 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R7 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R8 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R9 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R10 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R11 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R12 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R13 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R14 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R15 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 A1 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 A2 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A3 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A4 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A5 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A6 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A7 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A8 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A9 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A10 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A11 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A12 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A13 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A14 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A15 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A16 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A17 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A18 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A19 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A20 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A21 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A22 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A23 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A24 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 D1 -0.00201 0.00004 -0.00074 -0.00303 -0.00378 -0.00579 D2 3.12408 0.00022 -0.01043 0.01779 0.00737 3.13145 D3 3.13919 -0.00016 -0.00045 -0.01199 -0.01246 3.12673 D4 -0.01790 0.00002 -0.01015 0.00883 -0.00131 -0.01921 D5 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D6 0.15728 -0.00045 0.05812 -0.01724 0.04088 0.19816 D7 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D8 -0.94260 0.00045 0.05732 0.00523 0.06255 -0.88005 D9 -2.99936 -0.00027 0.04871 0.00301 0.05171 -2.94766 D10 1.16621 0.00017 0.05417 0.00739 0.06154 1.22776 D11 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D12 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D13 -1.21960 0.00048 0.03519 0.05053 0.08573 -1.13387 D14 3.02712 -0.00002 0.03488 0.05661 0.09149 3.11861 D15 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D16 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D17 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D18 0.82218 0.00040 0.04262 0.05857 0.10117 0.92334 D19 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D20 1.16621 0.00017 0.05417 0.00739 0.06154 1.22776 D21 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D22 -0.94260 0.00045 0.05732 0.00523 0.06255 -0.88005 D23 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D24 -2.99936 -0.00027 0.04871 0.00301 0.05171 -2.94766 D25 0.15728 -0.00045 0.05812 -0.01724 0.04088 0.19816 D26 -0.01790 0.00002 -0.01015 0.00883 -0.00131 -0.01921 D27 3.12408 0.00022 -0.01043 0.01779 0.00737 3.13145 D28 3.13919 -0.00016 -0.00045 -0.01199 -0.01246 3.12673 D29 -0.00201 0.00004 -0.00074 -0.00303 -0.00378 -0.00579 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.243469 0.001800 NO RMS Displacement 0.078254 0.001200 NO Predicted change in Energy=-1.710936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062493 0.143212 -0.062691 2 1 0 0.017625 0.007424 0.999051 3 1 0 0.742883 0.671708 -0.539080 4 6 0 -1.087251 -0.321322 -0.746423 5 1 0 -1.866005 -0.856865 -0.233619 6 6 0 -1.263975 -0.152460 -2.236802 7 1 0 -1.485448 -1.110049 -2.696478 8 1 0 -0.340359 0.220485 -2.665807 9 6 0 -2.414207 0.835986 -2.591704 10 1 0 -2.204579 1.786737 -2.112685 11 1 0 -2.418074 0.994059 -3.664642 12 6 0 -3.768204 0.325150 -2.159603 13 1 0 -3.952128 0.304890 -1.100361 14 6 0 -4.704749 -0.088455 -2.987386 15 1 0 -4.565903 -0.071803 -4.052906 16 1 0 -5.650915 -0.452680 -2.634878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073384 0.000000 3 H 1.074657 1.825684 0.000000 4 C 1.316590 2.091771 2.092484 0.000000 5 H 2.069305 2.411334 3.039102 1.075282 0.000000 6 C 2.501547 3.484078 2.754812 1.510289 2.207117 7 H 3.245350 4.143055 3.576938 2.140879 2.504914 8 H 2.619044 3.688459 2.428988 2.129656 3.066564 9 C 3.522272 4.415183 3.769280 2.550536 2.954121 10 H 3.390012 4.217469 3.522365 2.749365 3.261005 11 H 4.387112 5.353140 4.456983 3.466601 3.937336 12 C 4.261741 4.940703 4.805841 3.098792 2.953800 13 H 4.028915 4.500550 4.742649 2.953800 2.540241 14 C 5.491634 6.180751 6.020693 4.261741 4.028915 15 H 6.020693 6.821823 6.409602 4.805841 4.742649 16 H 6.180751 6.749035 6.821823 4.940703 4.500550 6 7 8 9 10 6 C 0.000000 7 H 1.085049 0.000000 8 H 1.084527 1.755702 0.000000 9 C 1.557567 2.158848 2.164528 0.000000 10 H 2.158848 3.041272 2.496879 1.085049 0.000000 11 H 2.164528 2.496879 2.431664 1.084527 1.755702 12 C 2.550536 2.749365 3.466601 1.510289 2.140879 13 H 2.954121 3.261005 3.937336 2.207117 2.504914 14 C 3.522272 3.390012 4.387112 2.501547 3.245350 15 H 3.769280 3.522365 4.456983 2.754812 3.576938 16 H 4.415183 4.217469 5.353140 3.484078 4.143055 11 12 13 14 15 11 H 0.000000 12 C 2.129656 0.000000 13 H 3.066564 1.075282 0.000000 14 C 2.619044 1.316590 2.069305 0.000000 15 H 2.428988 2.092484 3.039102 1.074657 0.000000 16 H 3.688459 2.091771 2.411334 1.073384 1.825684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399031 2.716668 -0.352974 2 1 0 -0.399448 3.350792 -1.219022 3 1 0 -0.219227 3.197294 0.591249 4 6 0 -0.616999 1.421246 -0.441186 5 1 0 -0.806443 0.981252 -1.403864 6 6 0 -0.616999 0.475201 0.736087 7 1 0 -1.514707 -0.134151 0.724242 8 1 0 -0.613202 1.049872 1.655836 9 6 0 0.616999 -0.475201 0.736087 10 1 0 1.514707 0.134151 0.724242 11 1 0 0.613202 -1.049872 1.655836 12 6 0 0.616999 -1.421246 -0.441186 13 1 0 0.806443 -0.981252 -1.403864 14 6 0 0.399031 -2.716668 -0.352974 15 1 0 0.219227 -3.197294 0.591249 16 1 0 0.399448 -3.350792 -1.219022 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0815889 1.6426179 1.5437574 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.2657146910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691506406 A.U. after 12 cycles Convg = 0.2652D-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 -0.000196930 -0.000447347 -0.000291296 2 1 0.000106257 0.000197560 0.000021070 3 1 0.000049443 0.000263692 0.000205679 4 6 0.000150327 -0.000297312 -0.000270034 5 1 -0.000575929 0.000087092 -0.000016826 6 6 -0.000653460 0.000962746 0.000103239 7 1 0.000188592 -0.000140465 0.000203337 8 1 -0.000049406 -0.000064536 -0.000357477 9 6 0.000520357 -0.001039593 0.000114118 10 1 -0.000300869 0.000075642 -0.000019990 11 1 0.000297952 0.000208034 -0.000048397 12 6 0.000059492 0.000418451 -0.000072599 13 1 0.000326844 -0.000230901 0.000423580 14 6 0.000207170 0.000453258 0.000274576 15 1 -0.000116536 -0.000302428 -0.000096116 16 1 -0.000013302 -0.000143892 -0.000172866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039593 RMS 0.000329638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172485 RMS 0.000299336 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.50D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00237 0.00284 0.01250 0.01526 Eigenvalues --- 0.02676 0.02681 0.02682 0.02903 0.03996 Eigenvalues --- 0.04370 0.05143 0.05362 0.09117 0.09396 Eigenvalues --- 0.12731 0.13308 0.14627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16109 0.19761 0.21995 Eigenvalues --- 0.22000 0.24876 0.27775 0.28519 0.33360 Eigenvalues --- 0.36693 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37250 0.38683 Eigenvalues --- 0.53930 0.693221000.000001000.000001000.00000 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=-5.47455351D-05. Quartic linear search produced a step of -0.00845. Iteration 1 RMS(Cart)= 0.02198011 RMS(Int)= 0.00010332 Iteration 2 RMS(Cart)= 0.00016951 RMS(Int)= 0.00000973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R2 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R3 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R4 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R5 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R6 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R7 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R8 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R9 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R10 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R11 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R12 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R13 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R14 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R15 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 A1 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 A2 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A3 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A4 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A5 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A6 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A7 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A8 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A9 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A10 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A11 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A12 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A13 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A14 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A15 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A16 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A17 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A18 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A19 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A20 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A21 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A22 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A23 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A24 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 D1 -0.00579 -0.00001 0.00003 0.00314 0.00317 -0.00262 D2 3.13145 -0.00020 -0.00006 -0.01112 -0.01118 3.12026 D3 3.12673 0.00029 0.00011 0.01357 0.01368 3.14041 D4 -0.01921 0.00011 0.00001 -0.00068 -0.00067 -0.01989 D5 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D6 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D7 -1.90961 0.00003 -0.00043 0.00382 0.00339 -1.90622 D8 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D9 -2.94766 -0.00013 -0.00044 -0.00727 -0.00771 -2.95536 D10 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D11 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D12 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D13 -1.13387 0.00054 -0.00072 0.02969 0.02896 -1.10491 D14 3.11861 -0.00024 -0.00077 0.02149 0.02071 3.13932 D15 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D16 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D17 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D18 0.92334 -0.00011 -0.00085 0.02186 0.02100 0.94435 D19 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D20 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D21 -1.90961 0.00003 -0.00043 0.00382 0.00339 -1.90622 D22 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D23 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D24 -2.94766 -0.00013 -0.00044 -0.00727 -0.00771 -2.95536 D25 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D26 -0.01921 0.00011 0.00001 -0.00068 -0.00067 -0.01989 D27 3.13145 -0.00020 -0.00006 -0.01112 -0.01118 3.12026 D28 3.12673 0.00029 0.00011 0.01357 0.01368 3.14041 D29 -0.00579 -0.00001 0.00003 0.00314 0.00317 -0.00262 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.064627 0.001800 NO RMS Displacement 0.022005 0.001200 NO Predicted change in Energy=-2.752862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081554 0.136048 -0.058472 2 1 0 -0.016575 -0.000643 1.004224 3 1 0 0.725738 0.674990 -0.519867 4 6 0 -1.094733 -0.329220 -0.758058 5 1 0 -1.882440 -0.864549 -0.258329 6 6 0 -1.256744 -0.147195 -2.248129 7 1 0 -1.471376 -1.102470 -2.715869 8 1 0 -0.330729 0.231132 -2.667594 9 6 0 -2.407053 0.839027 -2.603865 10 1 0 -2.193594 1.793625 -2.134211 11 1 0 -2.418356 0.988809 -3.678120 12 6 0 -3.757243 0.335056 -2.153649 13 1 0 -3.925953 0.318198 -1.091556 14 6 0 -4.700731 -0.089975 -2.967040 15 1 0 -4.572070 -0.088545 -4.034049 16 1 0 -5.640367 -0.458268 -2.601427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074740 1.824928 0.000000 4 C 1.316216 2.091895 2.092674 0.000000 5 H 2.069861 2.412846 3.039930 1.075541 0.000000 6 C 2.501179 3.483863 2.755561 1.509865 2.205764 7 H 3.244578 4.143617 3.578980 2.138411 2.503015 8 H 2.622718 3.692514 2.434310 2.131672 3.068042 9 C 3.518686 4.408825 3.766210 2.548330 2.946002 10 H 3.393666 4.220022 3.518515 2.758217 3.268277 11 H 4.392003 5.354616 4.467479 3.466401 3.926463 12 C 4.235571 4.906878 4.783505 3.078619 2.923384 13 H 3.984952 4.447156 4.700251 2.923384 2.503817 14 C 5.463300 6.141680 6.001699 4.235571 3.984952 15 H 6.001699 6.792972 6.403064 4.783505 4.700251 16 H 6.141680 6.696058 6.792972 4.906878 4.447156 6 7 8 9 10 6 C 0.000000 7 H 1.085079 0.000000 8 H 1.084706 1.755534 0.000000 9 C 1.556404 2.158112 2.164421 0.000000 10 H 2.158112 3.040936 2.489205 1.085079 0.000000 11 H 2.164421 2.489205 2.439963 1.084706 1.755534 12 C 2.548330 2.758217 3.466401 1.509865 2.138411 13 H 2.946002 3.268277 3.926463 2.205764 2.503015 14 C 3.518686 3.393666 4.392003 2.501179 3.244578 15 H 3.766210 3.518515 4.467479 2.755561 3.578980 16 H 4.408825 4.220022 5.354616 3.483863 4.143617 11 12 13 14 15 11 H 0.000000 12 C 2.131672 0.000000 13 H 3.068042 1.075541 0.000000 14 C 2.622718 1.316216 2.069861 0.000000 15 H 2.434310 2.092674 3.039930 1.074740 0.000000 16 H 3.692514 2.091895 2.412846 1.073419 1.824928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376424 2.705590 -0.368630 2 1 0 -0.367617 3.327785 -1.243287 3 1 0 -0.181088 3.196407 0.567323 4 6 0 -0.611864 1.412479 -0.438321 5 1 0 -0.804047 0.959575 -1.394737 6 6 0 -0.611864 0.480854 0.749858 7 1 0 -1.515769 -0.119439 0.748686 8 1 0 -0.597456 1.063673 1.664571 9 6 0 0.611864 -0.480854 0.749858 10 1 0 1.515769 0.119439 0.748686 11 1 0 0.597456 -1.063673 1.664571 12 6 0 0.611864 -1.412479 -0.438321 13 1 0 0.804047 -0.959575 -1.394737 14 6 0 0.376424 -2.705590 -0.368630 15 1 0 0.181088 -3.196407 0.567323 16 1 0 0.367617 -3.327785 -1.243287 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949725 1.6593712 1.5549650 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4965730529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691520440 A.U. after 9 cycles Convg = 0.6633D-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 0.000020148 0.000284656 0.000191572 2 1 0.000166666 -0.000154628 -0.000025014 3 1 0.000140969 -0.000122545 0.000040407 4 6 -0.000503527 0.000696215 -0.000073374 5 1 0.000065043 -0.000345368 -0.000098903 6 6 -0.000352285 0.000013793 -0.000125926 7 1 0.000083753 -0.000107640 -0.000033815 8 1 -0.000121537 -0.000090592 -0.000120126 9 6 0.000282942 -0.000053828 0.000239162 10 1 -0.000045340 0.000129818 -0.000028913 11 1 0.000132699 0.000097036 0.000101898 12 6 0.000512653 -0.000690946 0.000058471 13 1 -0.000051467 0.000353207 0.000076733 14 6 -0.000084319 -0.000321705 -0.000086781 15 1 -0.000138852 0.000123767 -0.000043863 16 1 -0.000107547 0.000188761 -0.000071528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696215 RMS 0.000231049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536336 RMS 0.000148000 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 5.10D-01 RLast= 8.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00237 0.00318 0.01252 0.01800 Eigenvalues --- 0.02670 0.02681 0.02681 0.03594 0.04001 Eigenvalues --- 0.04600 0.05275 0.05361 0.09111 0.09388 Eigenvalues --- 0.12725 0.12994 0.14619 0.15913 0.15998 Eigenvalues --- 0.16000 0.16000 0.16031 0.19758 0.21993 Eigenvalues --- 0.22000 0.24236 0.27721 0.28519 0.30057 Eigenvalues --- 0.36679 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37246 0.37302 0.37632 Eigenvalues --- 0.53930 0.692881000.000001000.000001000.00000 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=-1.04246039D-05. Quartic linear search produced a step of -0.32767. Iteration 1 RMS(Cart)= 0.00287253 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R2 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R3 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R4 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R5 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R6 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R7 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R8 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R9 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R10 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R11 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R12 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R13 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R14 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R15 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 A1 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 A2 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A3 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A4 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A5 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A6 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A7 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A8 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A9 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A10 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A11 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A12 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A13 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A14 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A15 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A16 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A17 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A18 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A19 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A20 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A21 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A22 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A23 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A24 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 D1 -0.00262 0.00006 -0.00104 -0.00021 -0.00126 -0.00387 D2 3.12026 0.00031 0.00366 0.00420 0.00787 3.12813 D3 3.14041 -0.00027 -0.00448 -0.00251 -0.00700 3.13341 D4 -0.01989 -0.00002 0.00022 0.00190 0.00212 -0.01777 D5 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D6 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20294 D7 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D8 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D9 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D10 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D11 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D12 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D13 -1.10491 -0.00001 -0.00949 0.00619 -0.00331 -1.10821 D14 3.13932 0.00000 -0.00679 0.00259 -0.00420 3.13512 D15 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D16 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D17 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D18 0.94435 -0.00007 -0.00688 0.00177 -0.00512 0.93923 D19 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D20 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D21 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D22 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D23 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D24 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D25 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20294 D26 -0.01989 -0.00002 0.00022 0.00190 0.00212 -0.01777 D27 3.12026 0.00031 0.00366 0.00420 0.00787 3.12813 D28 3.14041 -0.00027 -0.00448 -0.00251 -0.00700 3.13341 D29 -0.00262 0.00006 -0.00104 -0.00021 -0.00126 -0.00387 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-9.627326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080526 0.138116 -0.058280 2 1 0 -0.011878 -0.002978 1.003608 3 1 0 0.726862 0.676517 -0.520209 4 6 0 -1.094854 -0.326540 -0.756931 5 1 0 -1.879447 -0.867003 -0.257591 6 6 0 -1.257532 -0.147127 -2.247197 7 1 0 -1.472374 -1.103472 -2.712797 8 1 0 -0.332180 0.230111 -2.668894 9 6 0 -2.407402 0.838303 -2.602944 10 1 0 -2.195893 1.792724 -2.131900 11 1 0 -2.416864 0.989854 -3.676888 12 6 0 -3.757330 0.332257 -2.154437 13 1 0 -3.928760 0.320759 -1.092597 14 6 0 -4.700805 -0.091493 -2.968791 15 1 0 -4.571913 -0.089332 -4.035801 16 1 0 -5.642888 -0.454676 -2.604366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073419 0.000000 3 H 1.074770 1.824684 0.000000 4 C 1.316389 2.092135 2.093039 0.000000 5 H 2.070292 2.413499 3.040439 1.075651 0.000000 6 C 2.501612 3.484274 2.756573 1.509817 2.205342 7 H 3.244263 4.141957 3.579448 2.138120 2.499933 8 H 2.624328 3.693806 2.436739 2.132402 3.067911 9 C 3.518512 4.410613 3.766639 2.547038 2.947453 10 H 3.392993 4.222071 3.519370 2.755741 3.269146 11 H 4.390701 5.355064 4.466074 3.465076 3.927890 12 C 4.236798 4.910605 4.785102 3.078281 2.926208 13 H 3.988995 4.454307 4.704149 2.926208 2.511513 14 C 5.465416 6.146041 6.003746 4.236798 3.988995 15 H 6.003746 6.796839 6.404915 4.785102 4.704149 16 H 6.146041 6.702968 6.796839 4.910605 4.454307 6 7 8 9 10 6 C 0.000000 7 H 1.085144 0.000000 8 H 1.084626 1.755111 0.000000 9 C 1.555580 2.157970 2.163514 0.000000 10 H 2.157970 3.041196 2.490692 1.085144 0.000000 11 H 2.163514 2.490692 2.437041 1.084626 1.755111 12 C 2.547038 2.755741 3.465076 1.509817 2.138120 13 H 2.947453 3.269146 3.927890 2.205342 2.499933 14 C 3.518512 3.392993 4.390701 2.501612 3.244263 15 H 3.766639 3.519370 4.466074 2.756573 3.579448 16 H 4.410613 4.222071 5.355064 3.484274 4.141957 11 12 13 14 15 11 H 0.000000 12 C 2.132402 0.000000 13 H 3.067911 1.075651 0.000000 14 C 2.624328 1.316389 2.070292 0.000000 15 H 2.436739 2.093039 3.040439 1.074770 0.000000 16 H 3.693806 2.092135 2.413499 1.073419 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381392 2.705963 -0.367591 2 1 0 -0.379489 3.329930 -1.241026 3 1 0 -0.187876 3.196942 0.568690 4 6 0 -0.612600 1.411975 -0.438444 5 1 0 -0.809508 0.960011 -1.394467 6 6 0 -0.612600 0.479247 0.748807 7 1 0 -1.515662 -0.122423 0.745474 8 1 0 -0.600772 1.060125 1.664696 9 6 0 0.612600 -0.479247 0.748807 10 1 0 1.515662 0.122423 0.745474 11 1 0 0.600772 -1.060125 1.664696 12 6 0 0.612600 -1.411975 -0.438444 13 1 0 0.809508 -0.960011 -1.394467 14 6 0 0.381392 -2.705963 -0.367591 15 1 0 0.187876 -3.196942 0.568690 16 1 0 0.379489 -3.329930 -1.241026 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134527 1.6583771 1.5543265 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4929525213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691529992 A.U. after 9 cycles Convg = 0.4007D-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 0.000018383 -0.000034623 0.000041518 2 1 0.000009366 0.000025804 0.000013577 3 1 0.000009087 0.000011357 0.000018748 4 6 0.000089900 0.000001100 -0.000040274 5 1 -0.000025725 0.000000202 -0.000020786 6 6 -0.000182606 0.000160404 -0.000025386 7 1 0.000030185 -0.000049035 -0.000003579 8 1 0.000011387 -0.000057500 0.000012077 9 6 0.000158336 -0.000174417 0.000065020 10 1 -0.000026325 0.000051263 -0.000002724 11 1 -0.000032154 0.000045511 0.000021834 12 6 -0.000011749 0.000044021 -0.000087346 13 1 0.000029892 0.000002204 0.000013980 14 6 -0.000053086 0.000014587 0.000015151 15 1 -0.000016573 -0.000015679 -0.000006524 16 1 -0.000008319 -0.000025200 -0.000015286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182606 RMS 0.000058520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097513 RMS 0.000033013 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.92D-01 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00326 0.01253 0.01797 Eigenvalues --- 0.02675 0.02681 0.02681 0.03753 0.04003 Eigenvalues --- 0.04646 0.05189 0.05360 0.09106 0.09352 Eigenvalues --- 0.12722 0.13097 0.14210 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19877 0.21990 Eigenvalues --- 0.22000 0.24407 0.27234 0.28519 0.30085 Eigenvalues --- 0.36639 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37248 0.37686 Eigenvalues --- 0.53930 0.685731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.33276970D-07. Quartic linear search produced a step of -0.00587. Iteration 1 RMS(Cart)= 0.00269707 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R2 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R3 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R4 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R5 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R6 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R7 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R8 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R9 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R10 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R11 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R12 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R13 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R14 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R15 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 A1 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 A2 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A3 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A4 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A5 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A6 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A7 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A8 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A9 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A10 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A11 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A12 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A13 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A14 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A15 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A16 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A17 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A18 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A19 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A20 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A21 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A22 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A23 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A24 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 D1 -0.00387 -0.00001 0.00001 -0.00033 -0.00033 -0.00420 D2 3.12813 -0.00002 -0.00005 -0.00032 -0.00036 3.12777 D3 3.13341 0.00001 0.00004 0.00016 0.00020 3.13361 D4 -0.01777 0.00000 -0.00001 0.00017 0.00016 -0.01761 D5 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D6 0.20294 0.00003 0.00001 -0.00166 -0.00165 0.20128 D7 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D8 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D9 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D10 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D11 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D12 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D13 -1.10821 -0.00001 0.00002 -0.00286 -0.00284 -1.11105 D14 3.13512 -0.00001 0.00002 -0.00281 -0.00279 3.13233 D15 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D16 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D17 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D18 0.93923 0.00000 0.00003 -0.00320 -0.00317 0.93606 D19 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D20 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D21 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D22 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D23 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D24 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D25 0.20294 0.00003 0.00001 -0.00166 -0.00165 0.20128 D26 -0.01777 0.00000 -0.00001 0.00017 0.00016 -0.01761 D27 3.12813 -0.00002 -0.00005 -0.00032 -0.00036 3.12777 D28 3.13341 0.00001 0.00004 0.00016 0.00020 3.13361 D29 -0.00387 -0.00001 0.00001 -0.00033 -0.00033 -0.00420 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-3.669574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078031 0.138181 -0.058380 2 1 0 -0.008981 -0.001605 1.003671 3 1 0 0.730224 0.674428 -0.521324 4 6 0 -1.093948 -0.324960 -0.755797 5 1 0 -1.879374 -0.863108 -0.255195 6 6 0 -1.258046 -0.147187 -2.246113 7 1 0 -1.473029 -1.104277 -2.710303 8 1 0 -0.332842 0.229074 -2.668978 9 6 0 -2.408047 0.837693 -2.602134 10 1 0 -2.197834 1.792029 -2.130155 11 1 0 -2.416764 0.990566 -3.675886 12 6 0 -3.758252 0.330667 -2.155545 13 1 0 -3.929629 0.316405 -1.093694 14 6 0 -4.701952 -0.090780 -2.970891 15 1 0 -4.573286 -0.086096 -4.037933 16 1 0 -5.643991 -0.455014 -2.607358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074781 1.824570 0.000000 4 C 1.316426 2.092234 2.093169 0.000000 5 H 2.070302 2.413566 3.040533 1.075686 0.000000 6 C 2.502008 3.484603 2.757384 1.509825 2.205073 7 H 3.243827 4.141609 3.579071 2.138020 2.500167 8 H 2.624578 3.694110 2.437389 2.132251 3.067730 9 C 3.519797 4.411550 3.768975 2.547072 2.946242 10 H 3.394264 4.222448 3.522909 2.754826 3.265983 11 H 4.391193 5.355379 4.467073 3.465165 3.927597 12 C 4.240186 4.914070 4.789078 3.080204 2.926877 13 H 3.992298 4.457752 4.708504 2.926877 2.509557 14 C 5.469532 6.150535 6.007866 4.240186 3.992298 15 H 6.007866 6.801308 6.408756 4.789078 4.708504 16 H 6.150535 6.708089 6.801308 4.914070 4.457752 6 7 8 9 10 6 C 0.000000 7 H 1.085224 0.000000 8 H 1.084615 1.754867 0.000000 9 C 1.555391 2.158056 2.163645 0.000000 10 H 2.158056 3.041464 2.492259 1.085224 0.000000 11 H 2.163645 2.492259 2.436486 1.084615 1.754867 12 C 2.547072 2.754826 3.465165 1.509825 2.138020 13 H 2.946242 3.265983 3.927597 2.205073 2.500167 14 C 3.519797 3.394264 4.391193 2.502008 3.243827 15 H 3.768975 3.522909 4.467073 2.757384 3.579071 16 H 4.411550 4.222448 5.355379 3.484603 4.141609 11 12 13 14 15 11 H 0.000000 12 C 2.132251 0.000000 13 H 3.067730 1.075686 0.000000 14 C 2.624578 1.316426 2.070302 0.000000 15 H 2.437389 2.093169 3.040533 1.074781 0.000000 16 H 3.694110 2.092234 2.413566 1.073434 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385349 2.707481 -0.366281 2 1 0 -0.383062 3.332098 -1.239270 3 1 0 -0.194861 3.198448 0.570640 4 6 0 -0.612916 1.412886 -0.438497 5 1 0 -0.806666 0.961124 -1.395300 6 6 0 -0.612916 0.478691 0.747610 7 1 0 -1.515708 -0.123518 0.742840 8 1 0 -0.602827 1.058639 1.664097 9 6 0 0.612916 -0.478691 0.747610 10 1 0 1.515708 0.123518 0.742840 11 1 0 0.602827 -1.058639 1.664097 12 6 0 0.612916 -1.412886 -0.438497 13 1 0 0.806666 -0.961124 -1.395300 14 6 0 0.385349 -2.707481 -0.366281 15 1 0 0.194861 -3.198448 0.570640 16 1 0 0.383062 -3.332098 -1.239270 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 216.4651251504 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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= 4895620. SCF Done: E(RHF) = -231.691530347 A.U. after 9 cycles Convg = 0.2933D-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 -0.000007621 0.000007140 -0.000008710 2 1 -0.000003805 -0.000007550 -0.000003248 3 1 -0.000003461 -0.000000334 -0.000003899 4 6 0.000008435 -0.000014355 0.000025836 5 1 0.000001605 0.000006039 0.000003518 6 6 -0.000034684 0.000034315 -0.000032751 7 1 0.000000759 0.000000568 0.000007160 8 1 0.000002106 0.000002849 -0.000000223 9 6 0.000053989 -0.000023169 0.000001226 10 1 -0.000006061 -0.000003629 0.000001500 11 1 -0.000000048 -0.000001661 -0.000003137 12 6 -0.000029457 0.000002218 0.000008491 13 1 -0.000001931 -0.000006227 -0.000002985 14 6 0.000012983 -0.000004044 -0.000000047 15 1 0.000004817 0.000001117 0.000001684 16 1 0.000002374 0.000006725 0.000005583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053989 RMS 0.000014154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048083 RMS 0.000008207 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 9.65D-01 RLast= 1.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00323 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.02690 0.03748 0.04000 Eigenvalues --- 0.04678 0.05233 0.05358 0.09035 0.09110 Eigenvalues --- 0.12725 0.13162 0.14818 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.20201 0.21990 Eigenvalues --- 0.22000 0.24483 0.26390 0.28519 0.30289 Eigenvalues --- 0.36657 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37311 0.37748 Eigenvalues --- 0.53930 0.697061000.000001000.000001000.00000 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=-1.95782887D-08. Quartic linear search produced a step of -0.03330. Iteration 1 RMS(Cart)= 0.00008558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R4 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R5 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R6 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R7 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R8 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R9 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R10 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R11 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R12 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R13 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 A1 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 A2 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A3 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A4 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A5 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A6 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A7 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A8 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A9 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A10 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A11 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A12 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A13 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A14 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A15 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A16 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A17 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A18 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A19 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A20 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A21 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A22 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A23 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A24 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 D1 -0.00420 0.00001 0.00001 0.00021 0.00022 -0.00398 D2 3.12777 0.00000 0.00001 0.00010 0.00011 3.12788 D3 3.13361 0.00000 -0.00001 0.00009 0.00008 3.13369 D4 -0.01761 0.00000 -0.00001 -0.00002 -0.00002 -0.01763 D5 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D6 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D7 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D8 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D9 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D10 1.22230 0.00000 0.00007 -0.00012 -0.00005 1.22225 D11 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D12 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D13 -1.11105 0.00000 0.00009 -0.00014 -0.00004 -1.11109 D14 3.13233 0.00000 0.00009 -0.00021 -0.00011 3.13222 D15 -1.10739 0.00000 0.00010 -0.00017 -0.00008 -1.10747 D16 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D17 -1.10739 0.00000 0.00010 -0.00017 -0.00008 -1.10747 D18 0.93606 0.00000 0.00011 -0.00014 -0.00004 0.93603 D19 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D20 1.22230 0.00000 0.00007 -0.00012 -0.00005 1.22225 D21 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D22 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D23 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D24 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D25 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D26 -0.01761 0.00000 -0.00001 -0.00002 -0.00002 -0.01763 D27 3.12777 0.00000 0.00001 0.00010 0.00011 3.12788 D28 3.13361 0.00000 -0.00001 0.00009 0.00008 3.13369 D29 -0.00420 0.00001 0.00001 0.00021 0.00022 -0.00398 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.021033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5554 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8698 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8495 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5342 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4292 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0345 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8707 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4492 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3865 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9489 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3044 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7714 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3044 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7714 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3865 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9489 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8707 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4492 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0345 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5342 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8495 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8698 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2406 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2079 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.5426 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0089 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 129.9004 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 11.5326 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4335 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -50.6336 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -169.0014 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0325 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9055 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 174.987 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6585 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4695 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.449 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.9055 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.449 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 53.6325 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 174.987 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0325 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.4335 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6336 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.9004 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -169.0014 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5326 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0089 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2079 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5426 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078031 0.138181 -0.058380 2 1 0 -0.008981 -0.001605 1.003671 3 1 0 0.730224 0.674428 -0.521324 4 6 0 -1.093948 -0.324960 -0.755797 5 1 0 -1.879374 -0.863108 -0.255195 6 6 0 -1.258046 -0.147187 -2.246113 7 1 0 -1.473029 -1.104277 -2.710303 8 1 0 -0.332842 0.229074 -2.668978 9 6 0 -2.408047 0.837693 -2.602134 10 1 0 -2.197834 1.792029 -2.130155 11 1 0 -2.416764 0.990566 -3.675886 12 6 0 -3.758252 0.330667 -2.155545 13 1 0 -3.929629 0.316405 -1.093694 14 6 0 -4.701952 -0.090780 -2.970891 15 1 0 -4.573286 -0.086096 -4.037933 16 1 0 -5.643991 -0.455014 -2.607358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074781 1.824570 0.000000 4 C 1.316426 2.092234 2.093169 0.000000 5 H 2.070302 2.413566 3.040533 1.075686 0.000000 6 C 2.502008 3.484603 2.757384 1.509825 2.205073 7 H 3.243827 4.141609 3.579071 2.138020 2.500167 8 H 2.624578 3.694110 2.437389 2.132251 3.067730 9 C 3.519797 4.411550 3.768975 2.547072 2.946242 10 H 3.394264 4.222448 3.522909 2.754826 3.265983 11 H 4.391193 5.355379 4.467073 3.465165 3.927597 12 C 4.240186 4.914070 4.789078 3.080204 2.926877 13 H 3.992298 4.457752 4.708504 2.926877 2.509557 14 C 5.469532 6.150535 6.007866 4.240186 3.992298 15 H 6.007866 6.801308 6.408756 4.789078 4.708504 16 H 6.150535 6.708089 6.801308 4.914070 4.457752 6 7 8 9 10 6 C 0.000000 7 H 1.085224 0.000000 8 H 1.084615 1.754867 0.000000 9 C 1.555391 2.158056 2.163645 0.000000 10 H 2.158056 3.041464 2.492259 1.085224 0.000000 11 H 2.163645 2.492259 2.436486 1.084615 1.754867 12 C 2.547072 2.754826 3.465165 1.509825 2.138020 13 H 2.946242 3.265983 3.927597 2.205073 2.500167 14 C 3.519797 3.394264 4.391193 2.502008 3.243827 15 H 3.768975 3.522909 4.467073 2.757384 3.579071 16 H 4.411550 4.222448 5.355379 3.484603 4.141609 11 12 13 14 15 11 H 0.000000 12 C 2.132251 0.000000 13 H 3.067730 1.075686 0.000000 14 C 2.624578 1.316426 2.070302 0.000000 15 H 2.437389 2.093169 3.040533 1.074781 0.000000 16 H 3.694110 2.092234 2.413566 1.073434 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385349 2.707481 -0.366281 2 1 0 -0.383062 3.332098 -1.239270 3 1 0 -0.194861 3.198448 0.570640 4 6 0 -0.612916 1.412886 -0.438497 5 1 0 -0.806666 0.961124 -1.395300 6 6 0 -0.612916 0.478691 0.747610 7 1 0 -1.515708 -0.123518 0.742840 8 1 0 -0.602827 1.058639 1.664097 9 6 0 0.612916 -0.478691 0.747610 10 1 0 1.515708 0.123518 0.742840 11 1 0 0.602827 -1.058639 1.664097 12 6 0 0.612916 -1.412886 -0.438497 13 1 0 0.806666 -0.961124 -1.395300 14 6 0 0.385349 -2.707481 -0.366281 15 1 0 0.194861 -3.198448 0.570640 16 1 0 0.383062 -3.332098 -1.239270 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65877 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53459 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36224 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45083 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94643 0.98750 1.01037 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09384 1.11381 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28288 1.30802 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45673 1.63142 1.64854 1.67815 Alpha virt. eigenvalues -- 1.72741 1.76909 1.99120 2.09024 2.35748 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196539 0.396482 0.399736 0.541330 -0.041778 -0.081020 2 H 0.396482 0.466162 -0.021696 -0.051304 -0.001997 0.002588 3 H 0.399736 -0.021696 0.469893 -0.054863 0.002280 -0.001877 4 C 0.541330 -0.051304 -0.054863 5.292903 0.398313 0.269551 5 H -0.041778 -0.001997 0.002280 0.398313 0.454066 -0.038327 6 C -0.081020 0.002588 -0.001877 0.269551 -0.038327 5.452892 7 H 0.001475 -0.000060 0.000056 -0.046026 -0.000702 0.382226 8 H 0.001130 0.000060 0.002309 -0.050739 0.002160 0.391613 9 C 0.000613 -0.000067 0.000052 -0.089707 -0.000601 0.249731 10 H 0.001358 -0.000012 0.000085 -0.000134 0.000242 -0.048024 11 H -0.000035 0.000001 -0.000002 0.003775 -0.000032 -0.039381 12 C 0.000114 0.000002 0.000000 0.000237 0.001726 -0.089707 13 H 0.000110 -0.000002 0.000000 0.001726 0.000276 -0.000601 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000613 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001475 0.001130 0.000613 0.001358 -0.000035 0.000114 2 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 3 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 4 C -0.046026 -0.050739 -0.089707 -0.000134 0.003775 0.000237 5 H -0.000702 0.002160 -0.000601 0.000242 -0.000032 0.001726 6 C 0.382226 0.391613 0.249731 -0.048024 -0.039381 -0.089707 7 H 0.503026 -0.022054 -0.048024 0.003401 -0.000590 -0.000134 8 H -0.022054 0.496399 -0.039381 -0.000590 -0.002238 0.003775 9 C -0.048024 -0.039381 5.452892 0.382226 0.391613 0.269551 10 H 0.003401 -0.000590 0.382226 0.503026 -0.022054 -0.046026 11 H -0.000590 -0.002238 0.391613 -0.022054 0.496399 -0.050739 12 C -0.000134 0.003775 0.269551 -0.046026 -0.050739 5.292903 13 H 0.000242 -0.000032 -0.038327 -0.000702 0.002160 0.398313 14 C 0.001358 -0.000035 -0.081020 0.001475 0.001130 0.541330 15 H 0.000085 -0.000002 -0.001877 0.000056 0.002309 -0.054863 16 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051304 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000601 0.000613 0.000052 -0.000067 7 H 0.000242 0.001358 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038327 -0.081020 -0.001877 0.002588 10 H -0.000702 0.001475 0.000056 -0.000060 11 H 0.002160 0.001130 0.002309 0.000060 12 C 0.398313 0.541330 -0.054863 -0.051304 13 H 0.454066 -0.041778 0.002280 -0.001997 14 C -0.041778 5.196539 0.399736 0.396482 15 H 0.002280 0.399736 0.469893 -0.021696 16 H -0.001997 0.396482 -0.021696 0.466162 Mulliken atomic charges: 1 1 C -0.416055 2 H 0.209843 3 H 0.204026 4 C -0.215178 5 H 0.224267 6 C -0.450261 7 H 0.225733 8 H 0.217625 9 C -0.450261 10 H 0.225733 11 H 0.217625 12 C -0.215178 13 H 0.224267 14 C -0.416055 15 H 0.204026 16 H 0.209843 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 2 H 0.000000 3 H 0.000000 4 C 0.009088 5 H 0.000000 6 C -0.006902 7 H 0.000000 8 H 0.000000 9 C -0.006902 10 H 0.000000 11 H 0.000000 12 C 0.009088 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3067 YY= -38.0566 ZZ= -36.5658 XY= 1.4267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3304 YY= 0.9198 ZZ= 2.4106 XY= 1.4267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6796 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0984 XYZ= 1.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4707 YYYY= -798.0986 ZZZZ= -147.2969 XXXY= 97.9138 XXXZ= 0.0000 YYYX= 93.9822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0395 XXZZ= -48.6071 YYZZ= -150.4755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 25.3063 N-N= 2.164651251504D+02 E-N=-9.711170885269D+02 KE= 2.312813423506D+02 Symmetry A KE= 1.167038105574D+02 Symmetry B KE= 1.145775317932D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.0734344 B2=1.07478115 B3=1.3164256 B4=1.07568601 B5=1.50982531 B6=1.08522427 B7=1.08461473 B8=1.55539105 B9=1.08522427 B10=1.08461473 B11=1.50982531 B12=1.07568601 B13=1.3164256 B14=1.07478115 B15=1.0734344 A1=116.28033465 A2=121.8495285 A3=119.53419845 A4=124.4291782 A5=109.87068735 A6=109.4492188 A7=112.38648376 A8=108.30443249 A9=108.7713899 A10=112.38648376 A11=116.03450359 A12=124.4291782 A13=121.8495285 A14=121.86980699 D1=-179.79469841 D2=179.54261554 D3=-1.00886421 D4=129.90043697 D5=11.53256507 D6=-109.43354128 D7=57.90548586 D8=174.98699241 D9=-63.65849816 D10=70.03245211 D11=-109.43354128 D12=-1.00886421 D13=179.20789332 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|12-Feb-2011|0||# opt hf/3-21g geom=connectivity||jyx gauche opt||0,1|C,-0.0780314303,0.1381808608,- 0.0583799782|H,-0.0089809081,-0.0016051485,1.0036714859|H,0.7302237454 ,0.6744283297,-0.5213235396|C,-1.0939479061,-0.3249596723,-0.755797294 5|H,-1.8793740896,-0.8631079893,-0.255195172|C,-1.2580458518,-0.147186 7731,-2.2461130774|H,-1.4730288627,-1.1042769684,-2.7103031072|H,-0.33 2841873,0.2290741023,-2.6689776592|C,-2.4080465809,0.8376932443,-2.602 1341555|H,-2.1978336441,1.792029436,-2.1301546271|H,-2.4167639262,0.99 05661734,-3.6758859791|C,-3.7582519105,0.330666726,-2.1555446911|H,-3. 9296287781,0.316404544,-1.093693974|C,-4.701951847,-0.0907795686,-2.97 08911224|H,-4.5732862895,-0.0860956,-4.0379327114|H,-5.6439912423,-0.4 550139202,-2.6073577262||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 15303|RMSD=2.933e-009|RMSF=1.415e-005|Thermal=0.|Dipole=0.0252079,0.01 45538,-0.0411644|PG=C02 [X(C6H10)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Feb 12 12:23:14 2011.