Entering Link 1 = C:\G03W\l1.exe PID= 2444. 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 24-Feb-2009 ****************************************** %chk=Hexadiene_Gauche1.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; ------- Gauche1 ------- 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 H 4 B5 1 A4 3 D3 0 C 1 B6 4 A5 6 D4 0 H 7 B7 1 A6 4 D5 0 C 4 B8 1 A7 7 D6 0 H 9 B9 4 A8 1 D7 0 C 7 B10 1 A9 4 D8 0 H 11 B11 7 A10 1 D9 0 H 11 B12 7 A11 1 D10 0 C 9 B13 4 A12 1 D11 0 H 14 B14 9 A13 4 D12 0 H 14 B15 9 A14 4 D13 0 Variables: B1 1.07 B2 1.07 B3 1.54 B4 1.07 B5 1.07 B6 1.54 B7 1.07 B8 1.54 B9 1.07 B10 1.3552 B11 1.07 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 120. A7 109.47122 A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 -120. D2 -60. D3 60. D4 180. D5 30. D6 -60. D7 30. D8 -150. D9 0. D10 180. 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -30.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(1,7,11,13) 180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 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 1.008806 0.000000 -0.356667 4 6 0 -0.725963 -1.257405 -0.513333 5 1 0 -0.725963 -1.257405 -1.583333 6 1 0 -0.221560 -2.131056 -0.156667 7 6 0 -0.725963 1.257405 -0.513333 8 1 0 -1.780664 1.230907 -0.691667 9 6 0 -2.177889 -1.257405 0.000000 10 1 0 -2.682292 -0.330758 0.178333 11 6 0 -0.028987 2.397482 -0.739200 12 1 0 1.025715 2.423980 -0.560867 13 1 0 -0.533390 3.271133 -1.095867 14 6 0 -2.816736 -2.431042 0.225867 15 1 0 -2.312333 -3.357690 0.047533 16 1 0 -3.825542 -2.431042 0.582533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.790944 3.067328 2.708485 2.845902 9 C 2.514809 2.732978 3.444314 1.540000 2.148263 10 H 2.708485 2.845902 3.744306 2.272510 2.790944 11 C 2.509019 3.003658 2.640315 3.727598 3.815302 12 H 2.691159 3.096368 2.432624 4.077159 4.203142 13 H 3.490808 3.959267 3.691218 4.569911 4.558768 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 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 3.744306 1.070000 0.000000 9 C 2.148263 2.948875 2.613022 0.000000 10 H 3.067328 2.613022 2.002156 1.070000 0.000000 11 C 4.569911 1.355200 2.105120 4.303765 3.914739 12 H 4.739981 2.105120 3.052261 4.912254 4.678066 13 H 5.492083 2.105120 2.425200 4.940947 4.383490 14 C 2.640315 4.303765 3.914739 1.355200 2.105120 15 H 2.432624 4.912254 4.678066 2.105120 3.052261 16 H 3.691218 4.940947 4.383490 2.105120 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.241363 6.282950 0.000000 15 H 6.241363 6.703761 6.957966 1.070000 0.000000 16 H 6.282950 6.957966 6.794858 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 -0.302708 0.708003 0.808373 2 1 0 -1.370504 0.639363 0.808373 3 1 0 0.020867 1.234247 1.682025 4 6 0 0.302708 -0.708003 0.808373 5 1 0 1.370504 -0.639363 0.808373 6 1 0 -0.020867 -1.234247 1.682025 7 6 0 0.162998 1.465400 -0.449031 8 1 0 0.376265 0.927675 -1.349181 9 6 0 -0.162998 -1.465400 -0.449031 10 1 0 -0.376265 -0.927675 -1.349181 11 6 0 0.302708 2.812962 -0.415471 12 1 0 0.089441 3.350687 0.484679 13 1 0 0.626283 3.339206 -1.289122 14 6 0 -0.302708 -2.812962 -0.415471 15 1 0 -0.089441 -3.350687 0.484679 16 1 0 -0.626283 -3.339206 -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 215.1012858368 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 5.447862 0.382174 0.394714 0.246963 -0.046047 -0.039094 2 H 0.382174 0.494434 -0.021360 -0.046047 0.003395 -0.001184 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001184 -0.001680 4 C 0.246963 -0.046047 -0.039094 5.447862 0.382174 0.394714 5 H -0.046047 0.003395 -0.001184 0.382174 0.494434 -0.021360 6 H -0.039094 -0.001184 -0.001680 0.394714 -0.021360 0.480653 7 C 0.271423 -0.047962 -0.045519 -0.089054 -0.000425 0.003850 8 H -0.031168 0.001158 0.001492 -0.003955 0.000596 0.000028 9 C -0.089054 -0.000425 0.003850 0.271423 -0.047962 -0.045519 10 H -0.003955 0.000596 0.000028 -0.031168 0.001158 0.001492 11 C -0.082277 -0.001212 -0.000418 0.002651 0.000196 -0.000049 12 H -0.001381 0.000271 0.001521 0.000017 0.000008 0.000000 13 H 0.002596 -0.000061 0.000067 -0.000076 -0.000003 0.000000 14 C 0.002651 0.000196 -0.000049 -0.082277 -0.001212 -0.000418 15 H 0.000017 0.000008 0.000000 -0.001381 0.000271 0.001521 16 H -0.000076 -0.000003 0.000000 0.002596 -0.000061 0.000067 7 8 9 10 11 12 1 C 0.271423 -0.031168 -0.089054 -0.003955 -0.082277 -0.001381 2 H -0.047962 0.001158 -0.000425 0.000596 -0.001212 0.000271 3 H -0.045519 0.001492 0.003850 0.000028 -0.000418 0.001521 4 C -0.089054 -0.003955 0.271423 -0.031168 0.002651 0.000017 5 H -0.000425 0.000596 -0.047962 0.001158 0.000196 0.000008 6 H 0.003850 0.000028 -0.045519 0.001492 -0.000049 0.000000 7 C 5.310822 0.397435 -0.005609 0.000052 0.541371 -0.054292 8 H 0.397435 0.441025 0.000052 0.002286 -0.038142 0.001924 9 C -0.005609 0.000052 5.310822 0.397435 0.000171 -0.000003 10 H 0.000052 0.002286 0.397435 0.441025 0.000108 0.000000 11 C 0.541371 -0.038142 0.000171 0.000108 5.206050 0.400285 12 H -0.054292 0.001924 -0.000003 0.000000 0.400285 0.462818 13 H -0.051928 -0.001078 0.000002 -0.000003 0.394706 -0.018839 14 C 0.000171 0.000108 0.541371 -0.038142 -0.000001 0.000000 15 H -0.000003 0.000000 -0.054292 0.001924 0.000000 0.000000 16 H 0.000002 -0.000003 -0.051928 -0.001078 0.000000 0.000000 13 14 15 16 1 C 0.002596 0.002651 0.000017 -0.000076 2 H -0.000061 0.000196 0.000008 -0.000003 3 H 0.000067 -0.000049 0.000000 0.000000 4 C -0.000076 -0.082277 -0.001381 0.002596 5 H -0.000003 -0.001212 0.000271 -0.000061 6 H 0.000000 -0.000418 0.001521 0.000067 7 C -0.051928 0.000171 -0.000003 0.000002 8 H -0.001078 0.000108 0.000000 -0.000003 9 C 0.000002 0.541371 -0.054292 -0.051928 10 H -0.000003 -0.038142 0.001924 -0.001078 11 C 0.394706 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.464413 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.236024 6 H 0.226979 7 C -0.230333 8 H 0.228242 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.207670 13 H 0.210204 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 0.007656 2 H 0.000000 3 H 0.000000 4 C 0.007656 5 H 0.000000 6 H 0.000000 7 C -0.002091 8 H 0.000000 9 C -0.002091 10 H 0.000000 11 C -0.005565 12 H 0.000000 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= -42.0034 YY= -38.6079 ZZ= -36.5016 XY= 0.3871 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9658 YY= 0.4297 ZZ= 2.5360 XY= 0.3871 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= 1.1856 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.0510 XYZ= -3.8673 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.7860 YYYY= -883.2305 ZZZZ= -156.0354 XXXY= -43.2047 XXXZ= 0.0000 YYYX= -23.8581 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.4891 XXZZ= -40.7182 YYZZ= -167.2553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.5270 N-N= 2.151012858368D+02 E-N=-9.682573668513D+02 KE= 2.311354236896D+02 Symmetry A KE= 1.165648367014D+02 Symmetry B KE= 1.145705869882D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023482391 0.006901466 -0.016724285 2 1 0.000677420 -0.001106917 0.010870893 3 1 0.009573212 0.002656094 -0.000772136 4 6 -0.017718040 0.016885615 0.016724285 5 1 0.001297328 -0.000033204 -0.010870893 6 1 0.002486361 -0.009618692 0.000772136 7 6 0.049056508 0.038084211 -0.002669661 8 1 0.000293993 -0.000587614 0.000174088 9 6 -0.008453640 -0.061526288 0.002669661 10 1 0.000655885 0.000039201 -0.000174088 11 6 -0.034351142 -0.041910544 0.006110778 12 1 0.002265872 0.004607466 -0.001408649 13 1 0.003547983 0.004487302 -0.000466431 14 6 0.019120025 0.050704234 -0.006110778 15 1 -0.002857247 -0.004266036 0.001408649 16 1 -0.002112126 -0.005316294 0.000466431 ------------------------------------------------------------------- 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=-2.10546382D-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 0.01087 0.00000 0.02114 0.02114 2.04314 R2 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R3 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R4 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R5 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R6 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R7 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R8 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R9 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R10 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R11 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R12 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R13 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 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 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A2 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A3 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A4 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A5 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A6 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A7 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A8 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 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 -0.00314 0.00000 0.00940 0.00845 1.91908 A12 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A13 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A14 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A15 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A16 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A17 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A18 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A19 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A20 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A21 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 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 3.14159 0.00438 0.00000 -0.00876 -0.00875 3.13285 D2 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D3 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D4 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D5 1.04720 -0.00365 0.00000 -0.07797 -0.07807 0.96913 D6 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D7 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D8 3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D9 -1.04720 -0.00680 0.00000 -0.11152 -0.11144 -1.15864 D10 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D11 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D12 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D13 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D14 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D15 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D16 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D17 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D18 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D19 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D20 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D21 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D22 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D23 3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D24 3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D25 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 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 -0.068616 0.052508 -0.006663 2 1 0 -0.073233 0.053471 1.074512 3 1 0 0.956325 0.021109 -0.344218 4 6 0 -0.805744 -1.224236 -0.506670 5 1 0 -0.808886 -1.220719 -1.587845 6 1 0 -0.266082 -2.096161 -0.169115 7 6 0 -0.666065 1.360545 -0.532999 8 1 0 -1.716765 1.402287 -0.729258 9 6 0 -2.237262 -1.360848 0.019665 10 1 0 -2.798761 -0.471786 0.215925 11 6 0 0.071582 2.436731 -0.758991 12 1 0 1.128493 2.424014 -0.579179 13 1 0 -0.371203 3.341199 -1.127108 14 6 0 -2.800443 -2.537761 0.245657 15 1 0 -2.260974 -3.446716 0.065845 16 1 0 -3.805128 -2.606534 0.613775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081185 0.000000 3 H 1.079552 1.753234 0.000000 4 C 1.556741 2.160844 2.163831 0.000000 5 H 2.160844 3.041857 2.490927 1.081185 0.000000 6 H 2.163831 2.490927 2.451075 1.079552 1.753234 7 C 1.531318 2.154990 2.112315 2.588686 2.792135 8 H 2.249542 2.788206 3.033367 2.788929 2.905439 9 C 2.588686 2.792135 3.498744 1.531318 2.154990 10 H 2.788929 2.905439 3.828495 2.249542 2.788206 11 C 2.504030 3.010421 2.605769 3.773068 3.852163 12 H 2.717514 3.130226 2.420496 4.129923 4.249109 13 H 3.487470 3.968007 3.660361 4.627847 4.605968 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 6 7 8 9 10 6 H 0.000000 7 C 3.498744 0.000000 8 H 3.828495 1.069687 0.000000 9 C 2.112315 3.190622 2.909762 0.000000 10 H 3.033367 2.909762 2.361406 1.069687 0.000000 11 C 4.583566 1.324149 2.066190 4.512058 4.201047 12 H 4.748155 2.086514 3.026871 5.100206 4.943802 13 H 5.522109 2.088757 2.393367 5.187149 4.715468 14 C 2.605769 4.512058 4.201047 1.324149 2.066190 15 H 2.420496 5.100206 4.943802 2.086514 3.026871 16 H 3.660361 5.187149 4.715468 2.088757 2.393367 11 12 13 14 15 11 C 0.000000 12 H 1.072174 0.000000 13 H 1.072209 1.841343 0.000000 14 C 5.831245 6.382485 6.507525 0.000000 15 H 6.382485 6.809553 7.146340 1.072174 0.000000 16 H 6.507525 7.146340 7.085058 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 -0.300803 0.717899 0.726588 2 1 0 -1.379243 0.641025 0.722109 3 1 0 0.002086 1.225536 1.629912 4 6 0 0.300803 -0.717899 0.726588 5 1 0 1.379243 -0.641025 0.722109 6 1 0 -0.002086 -1.225536 1.629912 7 6 0 0.166082 1.586643 -0.444836 8 1 0 0.395981 1.112321 -1.375640 9 6 0 -0.166082 -1.586643 -0.444836 10 1 0 -0.395981 -1.112321 -1.375640 11 6 0 0.300803 2.900064 -0.344109 12 1 0 0.085342 3.403707 0.577562 13 1 0 0.628837 3.486270 -1.179805 14 6 0 -0.300803 -2.900064 -0.344109 15 1 0 -0.085342 -3.403707 0.577562 16 1 0 -0.628837 -3.486270 -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 213.4388387079 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 = 0.2449D-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 -0.010609696 0.002244254 -0.006628190 2 1 -0.000223377 0.000513981 0.003112222 3 1 0.003940882 -0.003062001 0.002156083 4 6 -0.007248429 0.008066139 0.006628190 5 1 -0.000556809 -0.000063540 -0.003112222 6 1 0.004622212 -0.001881903 -0.002156083 7 6 0.013414547 0.002346378 0.000612555 8 1 -0.004369051 -0.002310663 0.001147469 9 6 0.004675250 -0.012790527 -0.000612555 10 1 -0.000183432 0.004939041 -0.001147469 11 6 -0.009976582 -0.011040563 0.001194829 12 1 0.001842905 0.003309812 -0.001071870 13 1 0.002449785 0.001883645 0.000228724 14 6 0.004573117 0.014160255 -0.001194829 15 1 -0.001944928 -0.003250908 0.001071870 16 1 -0.000406392 -0.003063398 -0.000228724 ------------------------------------------------------------------- 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=-4.09330591D-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 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R2 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R3 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R4 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R5 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R6 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R7 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R8 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R9 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R10 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R11 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R12 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R13 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 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 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A2 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A3 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A4 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A5 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A6 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A7 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A8 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 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 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A12 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A13 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A14 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A15 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A16 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A17 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A18 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A19 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A20 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A21 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 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 3.13285 -0.00049 -0.00091 -0.06080 -0.06172 3.07113 D2 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D3 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D4 -1.09060 -0.00132 -0.00453 -0.07778 -0.08230 -1.17291 D5 0.96913 -0.00216 -0.00814 -0.09477 -0.10289 0.86624 D6 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D7 0.98710 0.00060 -0.00627 -0.04407 -0.05035 0.93675 D8 3.04684 -0.00024 -0.00988 -0.06106 -0.07093 2.97591 D9 -1.15864 0.00168 -0.01162 -0.02734 -0.03898 -1.19762 D10 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D11 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D12 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D13 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D14 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D15 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D16 0.54366 0.00088 0.00209 0.10405 0.10617 0.64983 D17 -2.59224 0.00059 0.00269 0.08557 0.08843 -2.50381 D18 -1.58966 0.00117 -0.00197 0.11720 0.11510 -1.47456 D19 1.55763 0.00087 -0.00137 0.09871 0.09736 1.65499 D20 2.64363 0.00021 0.00267 0.11391 0.11646 2.76009 D21 -0.49227 -0.00008 0.00327 0.09542 0.09872 -0.39355 D22 0.00240 0.00039 0.00025 0.01816 0.01852 0.02092 D23 -3.14075 0.00049 0.00009 0.02177 0.02197 -3.11878 D24 -3.13348 0.00011 0.00085 -0.00026 0.00048 -3.13301 D25 0.00655 0.00022 0.00068 0.00335 0.00392 0.01048 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 0.200492 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 -0.082021 0.042729 0.020448 2 1 0 -0.135312 0.023015 1.106589 3 1 0 0.966173 -0.009123 -0.258075 4 6 0 -0.803978 -1.207737 -0.533781 5 1 0 -0.813550 -1.151728 -1.619923 6 1 0 -0.234976 -2.089573 -0.255258 7 6 0 -0.655871 1.347608 -0.496065 8 1 0 -1.723283 1.387248 -0.623162 9 6 0 -2.220961 -1.363207 -0.017268 10 1 0 -2.788996 -0.458622 0.109829 11 6 0 0.060727 2.408944 -0.776724 12 1 0 1.130637 2.415343 -0.673159 13 1 0 -0.390820 3.319714 -1.121089 14 6 0 -2.781806 -2.514468 0.263391 15 1 0 -2.252393 -3.444236 0.159825 16 1 0 -3.796329 -2.578802 0.607756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087627 0.000000 3 H 1.085806 1.754027 0.000000 4 C 1.546628 2.157007 2.155487 0.000000 5 H 2.157007 3.045307 2.515470 1.087627 0.000000 6 H 2.155487 2.515470 2.402298 1.085806 1.754027 7 C 1.516179 2.143369 2.128000 2.559911 2.744923 8 H 2.217139 2.715663 3.052264 2.754461 2.875334 9 C 2.559911 2.744923 3.471218 1.516179 2.143369 10 H 2.754461 2.875334 3.799829 2.217139 2.715663 11 C 2.500966 3.045974 2.633605 3.726542 3.762144 12 H 2.753348 3.239347 2.465235 4.109607 4.171358 13 H 3.483832 3.986986 3.696941 4.584042 4.518996 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 6 7 8 9 10 6 H 0.000000 7 C 3.471218 0.000000 8 H 3.799829 1.075683 0.000000 9 C 2.128000 3.166587 2.860034 0.000000 10 H 3.052264 2.860034 2.253942 1.075683 0.000000 11 C 4.538284 1.310998 2.061586 4.473477 4.138820 12 H 4.725866 2.088787 3.033865 5.093216 4.923034 13 H 5.480359 2.085691 2.399545 5.147581 4.641361 14 C 2.633605 4.473477 4.138820 1.310998 2.061586 15 H 2.465235 5.093216 4.923034 2.088787 3.033865 16 H 3.696941 5.147581 4.641361 2.085691 2.399545 11 12 13 14 15 11 C 0.000000 12 H 1.074929 0.000000 13 H 1.073305 1.825748 0.000000 14 C 5.779430 6.362969 6.455329 0.000000 15 H 6.362969 6.817142 7.131425 1.074929 0.000000 16 H 6.455329 7.131425 7.027011 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 -0.325565 0.701443 0.717027 2 1 0 -1.406220 0.583969 0.680733 3 1 0 -0.080271 1.198464 1.650716 4 6 0 0.325565 -0.701443 0.717027 5 1 0 1.406220 -0.583969 0.680733 6 1 0 0.080271 -1.198464 1.650716 7 6 0 0.132420 1.577746 -0.432381 8 1 0 0.293180 1.088168 -1.376607 9 6 0 -0.132420 -1.577746 -0.432381 10 1 0 -0.293180 -1.088168 -1.376607 11 6 0 0.325565 2.871317 -0.342456 12 1 0 0.185487 3.403521 0.580912 13 1 0 0.630852 3.456407 -1.188892 14 6 0 -0.325565 -2.871317 -0.342456 15 1 0 -0.185487 -3.403521 0.580912 16 1 0 -0.630852 -3.456407 -1.188892 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074699 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 214.6307887009 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 = 0.4784D-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 0.000685835 0.000900510 0.000101435 2 1 -0.000514779 0.000084813 -0.000757144 3 1 -0.000374377 0.000103368 0.001750470 4 6 -0.000436948 -0.001044206 -0.000101435 5 1 -0.000330839 0.000403405 0.000757144 6 1 -0.000276708 0.000272536 -0.001750470 7 6 -0.003492553 -0.006652163 0.002026097 8 1 -0.000050128 0.000085157 0.001051110 9 6 0.004014666 0.006350721 -0.002026097 10 1 -0.000098812 0.000000834 -0.001051110 11 6 0.003682405 0.005371959 -0.002290716 12 1 -0.000053552 0.000402940 -0.000048053 13 1 0.000375970 0.000151708 -0.000360244 14 6 -0.002811050 -0.005875036 0.002290716 15 1 -0.000375732 -0.000155093 0.000048053 16 1 0.000056602 -0.000401454 0.000360244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652163 RMS 0.002190396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564825 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=-1.80780718D-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)= 0.11022555 RMS(Int)= 0.00381587 Iteration 2 RMS(Cart)= 0.00608384 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 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R2 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R3 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R4 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R5 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R6 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R7 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R8 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R9 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R10 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R11 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R12 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R13 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 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 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A2 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A3 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A4 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A5 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A6 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A7 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A8 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 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 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A12 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A13 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A14 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A15 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A16 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A17 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A18 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A19 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A20 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A21 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 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 3.07113 -0.00030 -0.01385 -0.08861 -0.10246 2.96866 D2 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D3 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D4 -1.17291 -0.00037 -0.01847 -0.09137 -0.10984 -1.28275 D5 0.86624 -0.00044 -0.02309 -0.09414 -0.11721 0.74903 D6 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D7 0.93675 -0.00018 -0.01130 -0.08679 -0.09809 0.83866 D8 2.97591 -0.00025 -0.01592 -0.08955 -0.10546 2.87044 D9 -1.19762 -0.00007 -0.00875 -0.08497 -0.09372 -1.29133 D10 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D11 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D12 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D13 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D14 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D15 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D16 0.64983 0.00050 0.02382 0.14581 0.16964 0.81947 D17 -2.50381 0.00067 0.01984 0.16013 0.17999 -2.32382 D18 -1.47456 0.00048 0.02583 0.14601 0.17182 -1.30273 D19 1.65499 0.00066 0.02185 0.16033 0.18217 1.83716 D20 2.76009 0.00068 0.02613 0.14965 0.17577 2.93586 D21 -0.39355 0.00085 0.02215 0.16397 0.18612 -0.20743 D22 0.02092 -0.00016 0.00416 -0.01007 -0.00591 0.01501 D23 -3.11878 -0.00037 0.00493 -0.01814 -0.01320 -3.13199 D24 -3.13301 0.00001 0.00011 0.00457 0.00467 -3.12834 D25 0.01048 -0.00020 0.00088 -0.00350 -0.00262 0.00785 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 0.267109 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 -0.132873 0.046196 0.071921 2 1 0 -0.268636 -0.011197 1.149514 3 1 0 0.933777 -0.019349 -0.119615 4 6 0 -0.832407 -1.165431 -0.585254 5 1 0 -0.850585 -1.019161 -1.662847 6 1 0 -0.242318 -2.056405 -0.393719 7 6 0 -0.651261 1.371739 -0.435954 8 1 0 -1.722546 1.472554 -0.481814 9 6 0 -2.239554 -1.379266 -0.077380 10 1 0 -2.862505 -0.501913 -0.031519 11 6 0 0.106900 2.380740 -0.812498 12 1 0 1.180920 2.327989 -0.797707 13 1 0 -0.310338 3.307419 -1.158671 14 6 0 -2.734295 -2.540353 0.299164 15 1 0 -2.151601 -3.444106 0.284374 16 1 0 -3.745441 -2.642354 0.645338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087627 0.000000 3 H 1.085691 1.748300 0.000000 4 C 1.545726 2.158591 2.156323 0.000000 5 H 2.158591 3.043687 2.562252 1.087627 0.000000 6 H 2.156323 2.562252 2.368107 1.085691 1.748300 7 C 1.511200 2.138368 2.132497 2.548006 2.694698 8 H 2.206394 2.641325 3.068064 2.786039 2.892023 9 C 2.548006 2.694698 3.452707 1.511200 2.138368 10 H 2.786039 2.892023 3.827843 2.206394 2.641325 11 C 2.507944 3.116389 2.631395 3.675496 3.633070 12 H 2.772883 3.371153 2.455786 4.037648 4.009849 13 H 3.490189 4.042606 3.700655 4.539576 4.389231 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 6 7 8 9 10 6 H 0.000000 7 C 3.452707 0.000000 8 H 3.827843 1.076995 0.000000 9 C 2.132497 3.196760 2.926387 0.000000 10 H 3.068064 2.926387 2.323960 1.076995 0.000000 11 C 4.470524 1.317072 2.069064 4.492648 4.211530 12 H 4.627280 2.098134 3.043299 5.095316 4.994464 13 H 5.418523 2.094136 2.412301 5.182285 4.721762 14 C 2.631395 4.492648 4.211530 1.317072 2.069064 15 H 2.455786 5.095316 4.994464 2.098134 3.043299 16 H 3.700655 5.182285 4.721762 2.094136 2.412301 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.073619 1.820282 0.000000 14 C 5.790107 6.342932 6.495944 0.000000 15 H 6.342932 6.752308 7.145328 1.075416 0.000000 16 H 6.495944 7.145328 7.103110 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 -0.372717 0.677052 0.671201 2 1 0 -1.440566 0.490690 0.582324 3 1 0 -0.212097 1.164902 1.627721 4 6 0 0.372717 -0.677052 0.671201 5 1 0 1.440566 -0.490690 0.582324 6 1 0 0.212097 -1.164902 1.627721 7 6 0 0.077192 1.596515 -0.440507 8 1 0 0.151673 1.152039 -1.418674 9 6 0 -0.077192 -1.596515 -0.440507 10 1 0 -0.151673 -1.152039 -1.418674 11 6 0 0.372717 2.870961 -0.288421 12 1 0 0.326488 3.360331 0.668083 13 1 0 0.680141 3.485822 -1.113099 14 6 0 -0.372717 -2.870961 -0.288421 15 1 0 -0.326488 -3.360331 0.668083 16 1 0 -0.680141 -3.485822 -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 214.6114643711 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 = 0.3185D-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 0.003295000 0.001801270 0.001841172 2 1 -0.000809323 -0.000467328 -0.000798741 3 1 -0.000546186 0.001133171 0.000181825 4 6 0.000087554 -0.003754189 -0.001841172 5 1 0.000000057 0.000934558 0.000798741 6 1 -0.001254448 -0.000093575 -0.000181825 7 6 -0.000361279 0.000712801 -0.000472195 8 1 0.000690230 0.000780281 0.001009723 9 6 -0.000797943 -0.000043524 0.000472195 10 1 -0.000330628 -0.000987897 -0.001009723 11 6 0.000313372 -0.000478729 -0.001046645 12 1 -0.000553206 -0.000790631 0.000728340 13 1 -0.000721548 -0.000426940 0.000039473 14 6 0.000571277 -0.000032024 0.001046645 15 1 0.000408103 0.000874406 -0.000728340 16 1 0.000008967 0.000838349 -0.000039473 ------------------------------------------------------------------- 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=-1.34219057D-03. Quartic linear search produced a step of 0.59884. Iteration 1 RMS(Cart)= 0.12054829 RMS(Int)= 0.02669038 Iteration 2 RMS(Cart)= 0.04011820 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 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R2 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R3 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R4 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R5 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R6 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R7 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R8 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R9 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R10 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R11 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R12 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R13 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 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 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A2 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A3 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A4 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A5 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A6 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A7 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A8 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 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 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A12 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A13 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A14 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A15 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A16 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A17 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A18 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A19 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A20 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A21 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 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 2.96866 -0.00028 -0.06136 0.05988 -0.00147 2.96719 D2 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D3 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D4 -1.28275 0.00018 -0.06577 0.06500 -0.00077 -1.28352 D5 0.74903 0.00065 -0.07019 0.07013 -0.00007 0.74896 D6 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D7 0.83866 -0.00008 -0.05874 0.06364 0.00491 0.84357 D8 2.87044 0.00039 -0.06316 0.06877 0.00561 2.87605 D9 -1.29133 0.00013 -0.05612 0.06741 0.01128 -1.28005 D10 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D11 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D12 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D13 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D14 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D15 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D16 0.81947 0.00026 0.10159 0.15207 0.25368 1.07315 D17 -2.32382 0.00020 0.10778 0.14647 0.25426 -2.06956 D18 -1.30273 0.00079 0.10289 0.15876 0.26165 -1.04108 D19 1.83716 0.00072 0.10909 0.15316 0.26223 2.09939 D20 2.93586 0.00065 0.10526 0.15901 0.26427 -3.08305 D21 -0.20743 0.00059 0.11145 0.15341 0.26485 0.05742 D22 0.01501 -0.00031 -0.00354 -0.01193 -0.01548 -0.00047 D23 -3.13199 -0.00007 -0.00791 -0.00128 -0.00920 -3.14118 D24 -3.12834 -0.00038 0.00280 -0.01769 -0.01488 3.13997 D25 0.00785 -0.00013 -0.00157 -0.00704 -0.00860 -0.00075 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 0.625142 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 -0.145048 0.025580 0.126513 2 1 0 -0.324832 -0.106312 1.191044 3 1 0 0.929288 -0.020122 -0.021985 4 6 0 -0.820640 -1.144580 -0.639847 5 1 0 -0.796310 -0.922936 -1.704378 6 1 0 -0.243893 -2.052131 -0.491349 7 6 0 -0.652079 1.376009 -0.307822 8 1 0 -1.702833 1.551901 -0.151003 9 6 0 -2.243662 -1.380692 -0.205511 10 1 0 -2.921365 -0.558658 -0.362330 11 6 0 0.082722 2.324615 -0.848009 12 1 0 1.136059 2.202458 -1.025350 13 1 0 -0.332010 3.271378 -1.139335 14 6 0 -2.697777 -2.491352 0.334676 15 1 0 -2.065318 -3.342490 0.512016 16 1 0 -3.725065 -2.605565 0.626002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087632 0.000000 3 H 1.085513 1.746907 0.000000 4 C 1.553386 2.162403 2.169886 0.000000 5 H 2.162403 3.045100 2.573560 1.087632 0.000000 6 H 2.169886 2.573560 2.392847 1.085513 1.746907 7 C 1.506449 2.133300 2.128758 2.547945 2.693756 8 H 2.198492 2.539616 3.068544 2.878930 3.059342 9 C 2.547945 2.693756 3.457231 1.506449 2.133300 10 H 2.878930 3.059342 3.902997 2.198492 2.539616 11 C 2.507416 3.198944 2.626173 3.590920 3.471693 12 H 2.776116 3.518099 2.447316 3.896145 3.736739 13 H 3.488916 4.103597 3.697745 4.470899 4.257596 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 6 7 8 9 10 6 H 0.000000 7 C 3.457231 0.000000 8 H 3.902997 1.076853 0.000000 9 C 2.128758 3.184809 2.982544 0.000000 10 H 3.068544 2.982544 2.446209 1.076853 0.000000 11 C 4.403384 1.315898 2.066667 4.422009 4.192098 12 H 4.504547 2.096497 3.040890 4.993357 4.952378 13 H 5.363525 2.094345 2.410925 5.115487 4.688036 14 C 2.626173 4.422009 4.192098 1.315898 2.066667 15 H 2.447316 4.993357 4.952378 2.096497 3.040890 16 H 3.697745 5.115487 4.688036 2.094345 2.410925 11 12 13 14 15 11 C 0.000000 12 H 1.075123 0.000000 13 H 1.073887 1.819563 0.000000 14 C 5.685372 6.211265 6.401455 0.000000 15 H 6.211265 6.584736 7.033816 1.075123 0.000000 16 H 6.401455 7.033816 7.011969 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 -0.477335 0.612702 0.670087 2 1 0 -1.500877 0.255981 0.580335 3 1 0 -0.402761 1.126593 1.623340 4 6 0 0.477335 -0.612702 0.670087 5 1 0 1.500877 -0.255981 0.580335 6 1 0 0.402761 -1.126593 1.623340 7 6 0 -0.180793 1.582108 -0.444230 8 1 0 -0.281707 1.190221 -1.442155 9 6 0 0.180793 -1.582108 -0.444230 10 1 0 0.281707 -1.190221 -1.442155 11 6 0 0.180793 2.836931 -0.282176 12 1 0 0.295056 3.279120 0.691119 13 1 0 0.379962 3.485334 -1.114726 14 6 0 -0.180793 -2.836931 -0.282176 15 1 0 -0.295056 -3.279120 0.691119 16 1 0 -0.379962 -3.485334 -1.114726 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918160 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 215.2332107588 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 = 0.4890D-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 0.003446905 -0.000406959 0.003036876 2 1 -0.000584899 -0.000543424 -0.001249010 3 1 -0.000646939 -0.000170559 -0.001333616 4 6 0.002075889 -0.002781628 -0.003036876 5 1 0.000178169 0.000778250 0.001249010 6 1 -0.000175761 0.000645545 0.001333616 7 6 -0.003626759 0.001305676 0.000189856 8 1 0.000335653 0.000322123 0.000103125 9 6 -0.002944128 0.002488027 -0.000189856 10 1 -0.000111140 -0.000451746 -0.000103125 11 6 0.001782145 0.000491997 -0.001093629 12 1 -0.000168133 -0.000848066 0.000601292 13 1 -0.000825706 -0.000649156 0.000263164 14 6 0.000464990 -0.001789382 0.001093629 15 1 0.000650381 0.000569640 -0.000601292 16 1 0.000149333 0.001039660 -0.000263164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003626759 RMS 0.001409933 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=-4.99671610D-04. Quartic linear search produced a step of 0.22577. Iteration 1 RMS(Cart)= 0.08202268 RMS(Int)= 0.00260872 Iteration 2 RMS(Cart)= 0.00501420 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 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R2 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R3 2.93547 -0.00024 0.00327 0.00229 0.00555 2.94103 R4 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R5 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R6 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R7 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R8 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R9 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R10 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R11 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R12 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R13 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 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 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A2 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A3 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A4 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A5 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A6 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A7 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A8 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 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 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A12 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A13 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A14 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A15 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A16 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A17 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A18 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A19 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A20 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A21 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 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 2.96719 -0.00006 -0.00033 0.06024 0.05992 3.02712 D2 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D3 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D4 -1.28352 0.00030 -0.00017 0.06675 0.06657 -1.21695 D5 0.74896 0.00066 -0.00002 0.07325 0.07322 0.82218 D6 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D7 0.84357 0.00021 0.00111 0.05907 0.06019 0.90376 D8 2.87605 0.00057 0.00127 0.06557 0.06684 2.94288 D9 -1.28005 0.00049 0.00255 0.05790 0.06045 -1.21960 D10 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D11 2.09939 0.00086 0.05920 0.05543 0.11465 2.21404 D12 -3.08305 -0.00058 0.05966 0.02404 0.08369 -2.99937 D13 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D14 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D15 -2.06956 0.00026 0.05740 0.05182 0.10923 -1.96033 D16 1.07315 0.00015 0.05727 0.03580 0.09306 1.16621 D17 -2.06956 0.00026 0.05740 0.05182 0.10923 -1.96033 D18 -1.04108 0.00075 0.05907 0.03940 0.09848 -0.94260 D19 2.09939 0.00086 0.05920 0.05543 0.11465 2.21404 D20 -3.08305 -0.00058 0.05966 0.02404 0.08369 -2.99937 D21 0.05742 -0.00047 0.05980 0.04006 0.09986 0.15728 D22 -0.00047 -0.00023 -0.00349 -0.01395 -0.01743 -0.01790 D23 -3.14118 -0.00020 -0.00208 -0.01586 -0.01792 3.12408 D24 3.13997 -0.00012 -0.00336 0.00259 -0.00078 3.13919 D25 -0.00075 -0.00008 -0.00194 0.00069 -0.00127 -0.00201 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 0.312313 0.001800 NO RMS Displacement 0.083564 0.001200 NO Predicted change in Energy=-3.526005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126998 0.003873 0.146104 2 1 0 -0.298197 -0.174697 1.203712 3 1 0 0.944528 -0.020698 -0.021712 4 6 0 -0.792816 -1.149358 -0.659437 5 1 0 -0.723770 -0.911810 -1.717045 6 1 0 -0.235774 -2.065041 -0.491621 7 6 0 -0.661057 1.362129 -0.236009 8 1 0 -1.690086 1.552338 0.014265 9 6 0 -2.236129 -1.365977 -0.277324 10 1 0 -2.915370 -0.569916 -0.527599 11 6 0 0.032781 2.293866 -0.853960 12 1 0 1.063675 2.150985 -1.122405 13 1 0 -0.398730 3.240597 -1.118492 14 6 0 -2.696118 -2.432726 0.340626 15 1 0 -2.056933 -3.254067 0.609071 16 1 0 -3.731767 -2.532393 0.605159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086155 0.000000 3 H 1.084866 1.752070 0.000000 4 C 1.556325 2.160078 2.167701 0.000000 5 H 2.160078 3.042248 2.539971 1.086155 0.000000 6 H 2.167701 2.539971 2.406921 1.084866 1.752070 7 C 1.508671 2.136890 2.129797 2.550336 2.714443 8 H 2.204171 2.516900 3.068701 2.925428 3.162788 9 C 2.550336 2.714443 3.462903 1.508671 2.136890 10 H 2.925428 3.162788 3.931460 2.204171 2.516900 11 C 2.503942 3.230690 2.623189 3.546158 3.404944 12 H 2.763495 3.560100 2.437606 3.814860 3.595729 13 H 3.485603 4.131219 3.693685 4.431449 4.207897 14 C 3.546158 3.404944 4.382178 2.503942 3.230690 15 H 3.814860 3.595729 4.456606 2.763495 3.560100 16 H 4.431449 4.207897 5.345028 3.485603 4.131219 6 7 8 9 10 6 H 0.000000 7 C 3.462903 0.000000 8 H 3.931460 1.075973 0.000000 9 C 2.129797 3.150417 2.983245 0.000000 10 H 3.068701 2.983245 2.509761 1.075973 0.000000 11 C 4.382178 1.315829 2.066869 4.344527 4.123027 12 H 4.456606 2.093488 3.038683 4.896110 4.856944 13 H 5.345028 2.091945 2.408518 5.030321 4.604633 14 C 2.623189 4.344527 4.123027 1.315829 2.066869 15 H 2.437606 4.896110 4.856944 2.093488 3.038683 16 H 3.693685 5.030321 4.604633 2.091945 2.408518 11 12 13 14 15 11 C 0.000000 12 H 1.074812 0.000000 13 H 1.073536 1.823705 0.000000 14 C 5.587003 6.106301 6.292346 0.000000 15 H 6.106301 6.476943 6.922050 1.074812 0.000000 16 H 6.292346 6.922050 6.885312 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 -0.487618 0.606437 0.697056 2 1 0 -1.503958 0.227878 0.638077 3 1 0 -0.389607 1.138650 1.637310 4 6 0 0.487618 -0.606437 0.697056 5 1 0 1.503958 -0.227878 0.638077 6 1 0 0.389607 -1.138650 1.637310 7 6 0 -0.229630 1.558381 -0.444581 8 1 0 -0.431239 1.178456 -1.430851 9 6 0 0.229630 -1.558381 -0.444581 10 1 0 0.431239 -1.178456 -1.430851 11 6 0 0.229630 2.784047 -0.309568 12 1 0 0.443683 3.207934 0.654653 13 1 0 0.411596 3.417963 -1.156633 14 6 0 -0.229630 -2.784047 -0.309568 15 1 0 -0.443683 -3.207934 0.654653 16 1 0 -0.411596 -3.417963 -1.156633 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7986729 1.5934651 1.5059945 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 215.7627687172 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) = -231.691343943 A.U. after 12 cycles Convg = 0.2780D-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 0.000901540 -0.000416607 0.001568706 2 1 0.000051567 -0.000198311 -0.000491179 3 1 -0.000235871 -0.000168633 -0.000657270 4 6 0.000811562 -0.000572453 -0.001568706 5 1 0.000197526 0.000054497 0.000491179 6 1 0.000028105 0.000288587 0.000657270 7 6 -0.002214791 -0.000343441 -0.000423000 8 1 -0.000077959 -0.000122203 0.000375953 9 6 -0.000809967 0.002089785 0.000423000 10 1 0.000066851 0.000128616 -0.000375953 11 6 0.000952630 0.000281261 -0.000594744 12 1 0.000020480 -0.000125896 0.000140288 13 1 -0.000075203 -0.000079819 0.000231465 14 6 0.000232736 -0.000965632 0.000594744 15 1 0.000119269 0.000045212 -0.000140288 16 1 0.000031524 0.000105037 -0.000231465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214791 RMS 0.000678629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409709 RMS 0.000446167 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=-1.82064473D-04. Quartic linear search produced a step of 0.58209. Iteration 1 RMS(Cart)= 0.07745222 RMS(Int)= 0.00181304 Iteration 2 RMS(Cart)= 0.00255625 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 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R2 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R3 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R4 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R5 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R6 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R7 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R8 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R9 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R10 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R11 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R12 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R13 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 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 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A2 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A3 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A4 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A5 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A6 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A7 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A8 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 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 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A12 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A13 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A14 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A15 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A16 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A17 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A18 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A19 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A20 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A21 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 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 3.02712 -0.00002 0.03488 0.05661 0.09149 3.11861 D2 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D3 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D4 -1.21695 0.00019 0.03875 0.05759 0.09633 -1.12062 D5 0.82218 0.00040 0.04262 0.05857 0.10117 0.92335 D6 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D7 0.90376 0.00023 0.03503 0.05357 0.08861 0.99237 D8 2.94288 0.00044 0.03890 0.05455 0.09345 3.03633 D9 -1.21960 0.00048 0.03519 0.05053 0.08573 -1.13387 D10 -0.94260 0.00045 0.05732 0.00523 0.06256 -0.88005 D11 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D12 -2.99937 -0.00027 0.04871 0.00301 0.05171 -2.94766 D13 0.15728 -0.00045 0.05813 -0.01724 0.04089 0.19816 D14 1.16621 0.00017 0.05417 0.00739 0.06155 1.22776 D15 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D16 1.16621 0.00017 0.05417 0.00739 0.06155 1.22776 D17 -1.96033 -0.00001 0.06358 -0.01286 0.05072 -1.90961 D18 -0.94260 0.00045 0.05732 0.00523 0.06256 -0.88005 D19 2.21404 0.00027 0.06673 -0.01502 0.05173 2.26577 D20 -2.99937 -0.00027 0.04871 0.00301 0.05171 -2.94766 D21 0.15728 -0.00045 0.05813 -0.01724 0.04089 0.19816 D22 -0.01790 0.00002 -0.01015 0.00883 -0.00131 -0.01921 D23 3.12408 0.00022 -0.01043 0.01779 0.00737 3.13145 D24 3.13919 -0.00016 -0.00045 -0.01199 -0.01245 3.12673 D25 -0.00201 0.00004 -0.00074 -0.00303 -0.00378 -0.00579 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 -0.01245 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 0.249954 0.001800 NO RMS Displacement 0.078255 0.001200 NO Predicted change in Energy=-1.710964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094592 -0.016836 0.150141 2 1 0 -0.229299 -0.226464 1.206191 3 1 0 0.969675 -0.012969 -0.058473 4 6 0 -0.758679 -1.167068 -0.663474 5 1 0 -0.644488 -0.945594 -1.719524 6 1 0 -0.229895 -2.090683 -0.454861 7 6 0 -0.672260 1.337162 -0.187446 8 1 0 -1.677675 1.521085 0.146535 9 6 0 -2.220109 -1.343791 -0.325887 10 1 0 -2.882099 -0.565038 -0.659868 11 6 0 -0.029687 2.273706 -0.853325 12 1 0 0.980444 2.134860 -1.192800 13 1 0 -0.483444 3.219872 -1.079216 14 6 0 -2.709894 -2.368548 0.339991 15 1 0 -2.084584 -3.173925 0.679467 16 1 0 -3.756176 -2.448666 0.565883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085049 0.000000 3 H 1.084527 1.755702 0.000000 4 C 1.557567 2.158848 2.164527 0.000000 5 H 2.158848 3.041272 2.496879 1.085049 0.000000 6 H 2.164527 2.496879 2.431664 1.084527 1.755702 7 C 1.510289 2.140879 2.129656 2.550536 2.749365 8 H 2.207117 2.504914 3.066564 2.954122 3.261006 9 C 2.550536 2.749365 3.466601 1.510289 2.140879 10 H 2.954122 3.261006 3.937337 2.207117 2.504914 11 C 2.501547 3.245351 2.619044 3.522272 3.390011 12 H 2.754812 3.576938 2.428988 3.769279 3.522363 13 H 3.484078 4.143056 3.688459 4.415183 4.217468 14 C 3.522272 3.390011 4.387112 2.501547 3.245351 15 H 3.769279 3.522363 4.456983 2.754812 3.576938 16 H 4.415183 4.217468 5.353140 3.484078 4.143056 6 7 8 9 10 6 H 0.000000 7 C 3.466601 0.000000 8 H 3.937337 1.075282 0.000000 9 C 2.129656 3.098792 2.953800 0.000000 10 H 3.066564 2.953800 2.540243 1.075282 0.000000 11 C 4.387112 1.316590 2.069305 4.261740 4.028914 12 H 4.456983 2.092484 3.039102 4.805840 4.742648 13 H 5.353140 2.091771 2.411334 4.940702 4.500549 14 C 2.619044 4.261740 4.028914 1.316590 2.069305 15 H 2.428988 4.805840 4.742648 2.092484 3.039102 16 H 3.688459 4.940702 4.500549 2.091771 2.411334 11 12 13 14 15 11 C 0.000000 12 H 1.074657 0.000000 13 H 1.073384 1.825684 0.000000 14 C 5.491633 6.020692 6.180750 0.000000 15 H 6.020692 6.409600 6.821822 1.074657 0.000000 16 H 6.180750 6.821822 6.749034 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 -0.485885 0.608621 0.736087 2 1 0 -1.503001 0.230913 0.724242 3 1 0 -0.345161 1.165809 1.655836 4 6 0 0.485885 -0.608621 0.736087 5 1 0 1.503001 -0.230913 0.724242 6 1 0 0.345161 -1.165809 1.655836 7 6 0 -0.260293 1.527375 -0.441186 8 1 0 -0.549193 1.145249 -1.403864 9 6 0 0.260293 -1.527375 -0.441186 10 1 0 0.549193 -1.145249 -1.403864 11 6 0 0.260293 2.733451 -0.352974 12 1 0 0.549521 3.157336 0.591248 13 1 0 0.411099 3.349382 -1.219022 14 6 0 -0.260293 -2.733451 -0.352974 15 1 0 -0.549521 -3.157336 0.591248 16 1 0 -0.411099 -3.349382 -1.219022 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0815808 1.6426185 1.5437579 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 216.2657202889 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 11 cycles Convg = 0.3910D-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 -0.000454097 -0.000520365 -0.000942131 2 1 0.000044055 0.000300870 0.000064650 3 1 0.000114965 -0.000297955 0.000180013 4 6 0.000223601 0.000653442 0.000942131 5 1 -0.000238533 -0.000188587 -0.000064650 6 1 0.000315519 0.000049415 -0.000180013 7 6 0.000207936 -0.000059472 0.000370322 8 1 -0.000476334 -0.000326844 -0.000076504 9 6 0.000155472 -0.000150342 -0.000370322 10 1 0.000044888 0.000575939 0.000076504 11 6 -0.000107796 -0.000207185 0.000518850 12 1 -0.000010191 0.000116538 -0.000317163 13 1 0.000115017 0.000013303 -0.000193279 14 6 0.000125529 0.000196946 -0.000518850 15 1 -0.000106020 -0.000049443 0.000317163 16 1 0.000045988 -0.000106259 0.000193279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942131 RMS 0.000329641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172500 RMS 0.000299338 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=-5.47454479D-05. Quartic linear search produced a step of -0.00846. Iteration 1 RMS(Cart)= 0.02197924 RMS(Int)= 0.00010331 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 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R2 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R3 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R4 2.85403 -0.00038 -0.00003 -0.00077 -0.00080 2.85323 R5 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R6 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R7 2.85403 -0.00038 -0.00003 -0.00077 -0.00080 2.85323 R8 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R9 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R10 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R11 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R12 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R13 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 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 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A2 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A3 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A4 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A5 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A6 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A7 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A8 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 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 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A12 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A13 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A14 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A15 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A16 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A17 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A18 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A19 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A20 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A21 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 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 3.11861 -0.00024 -0.00077 0.02149 0.02071 3.13932 D2 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D3 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D4 -1.12062 -0.00017 -0.00081 0.02167 0.02086 -1.09976 D5 0.92335 -0.00011 -0.00086 0.02186 0.02100 0.94435 D6 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D7 0.99237 0.00015 -0.00075 0.02559 0.02484 1.01721 D8 3.03633 0.00022 -0.00079 0.02577 0.02498 3.06131 D9 -1.13387 0.00054 -0.00073 0.02969 0.02896 -1.10491 D10 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D11 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D12 -2.94766 -0.00013 -0.00044 -0.00728 -0.00771 -2.95536 D13 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D14 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D15 -1.90961 0.00003 -0.00043 0.00382 0.00338 -1.90622 D16 1.22776 -0.00015 -0.00052 -0.01001 -0.01052 1.21724 D17 -1.90961 0.00003 -0.00043 0.00382 0.00338 -1.90622 D18 -0.88005 -0.00008 -0.00053 -0.00770 -0.00823 -0.88828 D19 2.26577 0.00010 -0.00044 0.00612 0.00568 2.27145 D20 -2.94766 -0.00013 -0.00044 -0.00728 -0.00771 -2.95536 D21 0.19816 0.00005 -0.00035 0.00655 0.00620 0.20436 D22 -0.01921 0.00011 0.00001 -0.00068 -0.00068 -0.01989 D23 3.13145 -0.00020 -0.00006 -0.01111 -0.01118 3.12026 D24 3.12673 0.00029 0.00011 0.01357 0.01368 3.14041 D25 -0.00579 -0.00001 0.00003 0.00314 0.00317 -0.00262 D26 -0.01921 0.00011 0.00001 -0.00068 -0.00068 -0.01989 D27 3.13145 -0.00020 -0.00006 -0.01111 -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 0.001173 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.064625 0.001800 NO RMS Displacement 0.022004 0.001200 NO Predicted change in Energy=-2.752857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082114 -0.023989 0.148954 2 1 0 -0.206708 -0.237448 1.205509 3 1 0 0.980631 -0.012687 -0.067915 4 6 0 -0.746245 -1.174298 -0.662287 5 1 0 -0.623680 -0.959666 -1.718842 6 1 0 -0.224660 -2.100313 -0.445418 7 6 0 -0.674571 1.326201 -0.176123 8 1 0 -1.681541 1.494911 0.162014 9 6 0 -2.211772 -1.336309 -0.337210 10 1 0 -2.861364 -0.548602 -0.675347 11 6 0 -0.049376 2.269689 -0.847976 12 1 0 0.957087 2.141028 -1.202297 13 1 0 -0.516843 3.209325 -1.073335 14 6 0 -2.716259 -2.349488 0.334643 15 1 0 -2.101604 -3.156781 0.688964 16 1 0 -3.763742 -2.414468 0.560002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085079 0.000000 3 H 1.084706 1.755534 0.000000 4 C 1.556404 2.158112 2.164421 0.000000 5 H 2.158112 3.040936 2.489206 1.085079 0.000000 6 H 2.164421 2.489206 2.439963 1.084706 1.755534 7 C 1.509865 2.138411 2.131672 2.548330 2.758217 8 H 2.205764 2.503015 3.068042 2.946002 3.268277 9 C 2.548330 2.758217 3.466401 1.509865 2.138411 10 H 2.946002 3.268277 3.926463 2.205764 2.503015 11 C 2.501179 3.244578 2.622718 3.518686 3.393665 12 H 2.755561 3.578980 2.434310 3.766210 3.518515 13 H 3.483863 4.143617 3.692514 4.408825 4.220022 14 C 3.518686 3.393665 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 6 7 8 9 10 6 H 0.000000 7 C 3.466401 0.000000 8 H 3.926463 1.075541 0.000000 9 C 2.131672 3.078619 2.923384 0.000000 10 H 3.068042 2.923384 2.503817 1.075541 0.000000 11 C 4.392003 1.316216 2.069861 4.235571 3.984952 12 H 4.467479 2.092674 3.039930 4.783505 4.700251 13 H 5.354616 2.091895 2.412846 4.906879 4.447156 14 C 2.622718 4.235571 3.984952 1.316216 2.069861 15 H 2.434310 4.783505 4.700251 2.092674 3.039930 16 H 3.692514 4.906879 4.447156 2.091895 2.412846 11 12 13 14 15 11 C 0.000000 12 H 1.074740 0.000000 13 H 1.073419 1.824928 0.000000 14 C 5.463300 6.001699 6.141680 0.000000 15 H 6.001699 6.403065 6.792972 1.074740 0.000000 16 H 6.141680 6.792972 6.696058 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 -0.482758 0.610363 0.749858 2 1 0 -1.501791 0.237582 0.748686 3 1 0 -0.332739 1.173729 1.664571 4 6 0 0.482758 -0.610363 0.749858 5 1 0 1.501791 -0.237582 0.748686 6 1 0 0.332739 -1.173729 1.664571 7 6 0 -0.265351 1.516266 -0.438321 8 1 0 -0.557918 1.120715 -1.394737 9 6 0 0.265351 -1.516266 -0.438321 10 1 0 0.557918 -1.120715 -1.394737 11 6 0 0.265351 2.718731 -0.368630 12 1 0 0.569832 3.150413 0.567323 13 1 0 0.419112 3.321693 -1.243286 14 6 0 -0.265351 -2.718731 -0.368630 15 1 0 -0.569832 -3.150413 0.567323 16 1 0 -0.419112 -3.321693 -1.243286 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949741 1.6593711 1.5549649 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 216.4965717031 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 = 0.6089D-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 -0.000243440 -0.000282939 0.000028975 2 1 0.000070536 0.000045340 0.000112763 3 1 -0.000063726 -0.000132697 0.000125449 4 6 0.000123312 0.000352294 -0.000028975 5 1 -0.000003998 -0.000083756 -0.000112763 6 1 0.000083057 0.000121537 -0.000125449 7 6 -0.000285441 -0.000512659 -0.000631949 8 1 0.000045395 0.000051463 0.000358585 9 6 0.000301256 0.000503529 0.000631949 10 1 -0.000021871 -0.000065044 -0.000358585 11 6 -0.000025413 0.000084324 -0.000332215 12 1 0.000082609 0.000138851 0.000102059 13 1 0.000130359 0.000107545 0.000154119 14 6 -0.000085733 -0.000020154 0.000332215 15 1 -0.000078944 -0.000140967 -0.000102059 16 1 -0.000027958 -0.000166666 -0.000154119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631949 RMS 0.000231050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536335 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=-1.04246615D-05. Quartic linear search produced a step of -0.32767. Iteration 1 RMS(Cart)= 0.00287250 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 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R2 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R3 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R4 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R5 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R6 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R7 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R8 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R9 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R10 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R11 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R12 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R13 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 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 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A2 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A3 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A4 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A5 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A6 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A7 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A8 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 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 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A12 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A13 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A14 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A15 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A16 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A17 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A18 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A19 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A20 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A21 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 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 3.13932 0.00000 -0.00679 0.00259 -0.00420 3.13512 D2 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D3 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D4 -1.09976 -0.00003 -0.00683 0.00218 -0.00466 -1.10442 D5 0.94435 -0.00007 -0.00688 0.00176 -0.00512 0.93923 D6 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D7 1.01721 0.00000 -0.00814 0.00439 -0.00375 1.01346 D8 3.06131 -0.00004 -0.00819 0.00398 -0.00421 3.05710 D9 -1.10491 -0.00001 -0.00949 0.00619 -0.00330 -1.10821 D10 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D11 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D12 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D13 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20293 D14 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D15 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D16 1.21724 0.00018 0.00345 0.00382 0.00727 1.22451 D17 -1.90622 -0.00007 -0.00111 -0.00047 -0.00158 -1.90780 D18 -0.88828 0.00011 0.00270 0.00438 0.00708 -0.88120 D19 2.27145 -0.00014 -0.00186 0.00009 -0.00177 2.26968 D20 -2.95536 0.00012 0.00253 0.00490 0.00742 -2.94794 D21 0.20436 -0.00013 -0.00203 0.00060 -0.00143 0.20293 D22 -0.01989 -0.00002 0.00022 0.00190 0.00212 -0.01777 D23 3.12026 0.00031 0.00366 0.00420 0.00787 3.12813 D24 3.14041 -0.00027 -0.00448 -0.00251 -0.00700 3.13341 D25 -0.00262 0.00006 -0.00104 -0.00021 -0.00126 -0.00387 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=-9.627281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083223 -0.023641 0.148578 2 1 0 -0.209187 -0.235150 1.205429 3 1 0 0.979818 -0.014179 -0.066519 4 6 0 -0.747101 -1.173511 -0.661911 5 1 0 -0.626911 -0.958669 -1.718763 6 1 0 -0.223775 -2.098863 -0.446814 7 6 0 -0.674761 1.326287 -0.179025 8 1 0 -1.679707 1.497718 0.164081 9 6 0 -2.211942 -1.336188 -0.334309 10 1 0 -2.862878 -0.551595 -0.677415 11 6 0 -0.048231 2.269763 -0.849991 12 1 0 0.958477 2.140871 -1.203623 13 1 0 -0.512875 3.211845 -1.070928 14 6 0 -2.715751 -2.350517 0.336657 15 1 0 -2.100773 -3.157905 0.690290 16 1 0 -3.763940 -2.419165 0.557595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085144 0.000000 3 H 1.084626 1.755111 0.000000 4 C 1.555580 2.157970 2.163514 0.000000 5 H 2.157970 3.041196 2.490692 1.085144 0.000000 6 H 2.163514 2.490692 2.437041 1.084626 1.755111 7 C 1.509817 2.138120 2.132402 2.547038 2.755741 8 H 2.205342 2.499933 3.067911 2.947453 3.269146 9 C 2.547038 2.755741 3.465076 1.509817 2.138120 10 H 2.947453 3.269146 3.927890 2.205342 2.499933 11 C 2.501612 3.244263 2.624328 3.518512 3.392993 12 H 2.756573 3.579448 2.436739 3.766639 3.519370 13 H 3.484274 4.141957 3.693806 4.410613 4.222071 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 5.355065 3.484274 4.141957 6 7 8 9 10 6 H 0.000000 7 C 3.465076 0.000000 8 H 3.927890 1.075651 0.000000 9 C 2.132402 3.078281 2.926208 0.000000 10 H 3.067911 2.926208 2.511512 1.075651 0.000000 11 C 4.390701 1.316389 2.070292 4.236798 3.988995 12 H 4.466074 2.093039 3.040439 4.785102 4.704149 13 H 5.355065 2.092135 2.413499 4.910606 4.454307 14 C 2.624328 4.236798 3.988995 1.316389 2.070292 15 H 2.436739 4.785102 4.704149 2.093039 3.040439 16 H 3.693806 4.910606 4.454307 2.092135 2.413499 11 12 13 14 15 11 C 0.000000 12 H 1.074770 0.000000 13 H 1.073419 1.824684 0.000000 14 C 5.465416 6.003746 6.146042 0.000000 15 H 6.003746 6.404915 6.796840 1.074770 0.000000 16 H 6.146042 6.796840 6.702969 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 -0.483046 0.609609 0.748807 2 1 0 -1.502073 0.236633 0.745474 3 1 0 -0.335249 1.171495 1.664696 4 6 0 0.483046 -0.609609 0.748807 5 1 0 1.502073 -0.236633 0.745474 6 1 0 0.335249 -1.171495 1.664696 7 6 0 -0.264189 1.516298 -0.438444 8 1 0 -0.561649 1.123154 -1.394468 9 6 0 0.264189 -1.516298 -0.438444 10 1 0 0.561649 -1.123154 -1.394468 11 6 0 0.264189 2.719908 -0.367591 12 1 0 0.567505 3.151773 0.568690 13 1 0 0.412447 3.326009 -1.241025 14 6 0 -0.264189 -2.719908 -0.367591 15 1 0 -0.567505 -3.151773 0.568690 16 1 0 -0.412447 -3.326009 -1.241025 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134547 1.6583770 1.5543263 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 216.4929510333 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 = 0.2701D-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 -0.000119453 -0.000158333 -0.000142762 2 1 0.000019657 0.000026325 0.000047427 3 1 -0.000005413 0.000032155 0.000050185 4 6 0.000077393 0.000182616 0.000142762 5 1 -0.000012970 -0.000030186 -0.000047427 6 1 -0.000030553 -0.000011389 -0.000050185 7 6 0.000097029 0.000011739 0.000012386 8 1 -0.000012444 -0.000029894 0.000006740 9 6 0.000038348 -0.000089899 -0.000012386 10 1 0.000019667 0.000025724 -0.000006740 11 6 -0.000009420 0.000053090 0.000018806 12 1 0.000000924 0.000016574 -0.000016958 13 1 0.000006012 0.000008319 -0.000028858 14 6 -0.000050687 -0.000018387 -0.000018806 15 1 -0.000013891 -0.000009087 0.000016958 16 1 -0.000004199 -0.000009366 0.000028858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182616 RMS 0.000058521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097517 RMS 0.000033014 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 0.37687 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=-7.33330072D-07. Quartic linear search produced a step of -0.00587. Iteration 1 RMS(Cart)= 0.00269715 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 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R2 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R3 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R4 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R5 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R6 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R7 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R8 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R9 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R10 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R11 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R12 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R13 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 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 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A2 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A3 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A4 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A5 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A6 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A7 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A8 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 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 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A12 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A13 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A14 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A15 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A16 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A17 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A18 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A19 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A20 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A21 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 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 3.13512 -0.00001 0.00002 -0.00281 -0.00279 3.13233 D2 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D3 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D4 -1.10442 -0.00001 0.00003 -0.00301 -0.00298 -1.10739 D5 0.93923 0.00000 0.00003 -0.00320 -0.00317 0.93606 D6 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D7 1.01346 -0.00001 0.00002 -0.00284 -0.00281 1.01064 D8 3.05710 -0.00001 0.00002 -0.00303 -0.00300 3.05410 D9 -1.10821 -0.00001 0.00002 -0.00286 -0.00284 -1.11105 D10 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D11 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D12 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D13 0.20293 0.00003 0.00001 -0.00166 -0.00165 0.20128 D14 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D15 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D16 1.22451 -0.00001 -0.00004 -0.00217 -0.00221 1.22230 D17 -1.90780 0.00000 0.00001 -0.00219 -0.00218 -1.90998 D18 -0.88120 -0.00003 -0.00004 -0.00248 -0.00252 -0.88372 D19 2.26968 -0.00003 0.00001 -0.00250 -0.00249 2.26719 D20 -2.94794 0.00003 -0.00004 -0.00164 -0.00169 -2.94963 D21 0.20293 0.00003 0.00001 -0.00166 -0.00165 0.20128 D22 -0.01777 0.00000 -0.00001 0.00017 0.00016 -0.01761 D23 3.12813 -0.00002 -0.00005 -0.00032 -0.00036 3.12777 D24 3.13341 0.00001 0.00004 0.00016 0.00020 3.13361 D25 -0.00387 -0.00001 0.00001 -0.00033 -0.00033 -0.00420 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 0.008449 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-3.669840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084190 -0.022996 0.148273 2 1 0 -0.211064 -0.233209 1.205357 3 1 0 0.979111 -0.014278 -0.065514 4 6 0 -0.748143 -1.172996 -0.661607 5 1 0 -0.629531 -0.958013 -1.718690 6 1 0 -0.224042 -2.098200 -0.447820 7 6 0 -0.674247 1.327210 -0.180893 8 1 0 -1.680124 1.498586 0.159610 9 6 0 -2.212484 -1.337095 -0.332440 10 1 0 -2.863839 -0.551668 -0.672944 11 6 0 -0.046013 2.270910 -0.850018 12 1 0 0.961565 2.142244 -1.201282 13 1 0 -0.510167 3.212949 -1.072244 14 6 0 -2.715635 -2.353011 0.336685 15 1 0 -2.100418 -3.161266 0.687949 16 1 0 -3.763542 -2.422062 0.558911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085224 0.000000 3 H 1.084615 1.754867 0.000000 4 C 1.555391 2.158056 2.163645 0.000000 5 H 2.158056 3.041464 2.492259 1.085224 0.000000 6 H 2.163645 2.492259 2.436486 1.084615 1.754867 7 C 1.509825 2.138020 2.132251 2.547072 2.754826 8 H 2.205073 2.500167 3.067730 2.946242 3.265982 9 C 2.547072 2.754826 3.465165 1.509825 2.138020 10 H 2.946242 3.265982 3.927597 2.205073 2.500167 11 C 2.502008 3.243827 2.624578 3.519797 3.394264 12 H 2.757384 3.579070 2.437389 3.768975 3.522910 13 H 3.484603 4.141609 3.694110 4.411550 4.222448 14 C 3.519797 3.394264 4.391193 2.502008 3.243827 15 H 3.768975 3.522910 4.467073 2.757384 3.579070 16 H 4.411550 4.222448 5.355379 3.484603 4.141609 6 7 8 9 10 6 H 0.000000 7 C 3.465165 0.000000 8 H 3.927597 1.075686 0.000000 9 C 2.132251 3.080204 2.926877 0.000000 10 H 3.067730 2.926877 2.509556 1.075686 0.000000 11 C 4.391193 1.316426 2.070302 4.240186 3.992298 12 H 4.467073 2.093169 3.040533 4.789078 4.708505 13 H 5.355379 2.092234 2.413566 4.914070 4.457752 14 C 2.624578 4.240186 3.992298 1.316426 2.070302 15 H 2.437389 4.789078 4.708505 2.093169 3.040533 16 H 3.694110 4.914070 4.457752 2.092234 2.413566 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073434 1.824570 0.000000 14 C 5.469533 6.007867 6.150535 0.000000 15 H 6.007867 6.408756 6.801309 1.074781 0.000000 16 H 6.150535 6.801309 6.708089 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 -0.482968 0.609551 0.747610 2 1 0 -1.502175 0.236849 0.742840 3 1 0 -0.336607 1.170817 1.664097 4 6 0 0.482968 -0.609551 0.747610 5 1 0 1.502175 -0.236849 0.742840 6 1 0 0.336607 -1.170817 1.664097 7 6 0 -0.262999 1.517480 -0.438497 8 1 0 -0.557674 1.124041 -1.395300 9 6 0 0.262999 -1.517480 -0.438497 10 1 0 0.557674 -1.124041 -1.395300 11 6 0 0.262999 2.722091 -0.366281 12 1 0 0.563735 3.154401 0.570640 13 1 0 0.412296 3.328607 -1.239269 14 6 0 -0.262999 -2.722091 -0.366281 15 1 0 -0.563735 -3.154401 0.570640 16 1 0 -0.412296 -3.328607 -1.239269 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373093 1.6562491 1.5526027 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 216.4651239451 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 = 0.2483D-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 -0.000008874 -0.000053989 -0.000021436 2 1 -0.000002624 0.000006061 -0.000002925 3 1 0.000002405 0.000000048 -0.000002611 4 6 0.000042318 0.000034680 0.000021436 5 1 -0.000006561 -0.000000758 0.000002925 6 1 0.000001161 -0.000002107 0.000002611 7 6 -0.000007269 0.000029461 0.000004924 8 1 0.000000739 0.000001933 -0.000006866 9 6 -0.000029148 -0.000008435 -0.000004924 10 1 -0.000001305 -0.000001607 0.000006866 11 6 -0.000001307 -0.000012985 -0.000003832 12 1 -0.000001215 -0.000004818 0.000001614 13 1 -0.000003022 -0.000002373 0.000008204 14 6 0.000010592 0.000007624 0.000003832 15 1 0.000003565 0.000003461 -0.000001614 16 1 0.000000544 0.000003803 -0.000008204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053989 RMS 0.000014155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048080 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 0.20200 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=-1.95777652D-08. Quartic linear search produced a step of -0.03337. Iteration 1 RMS(Cart)= 0.00008533 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 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R2 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R3 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R4 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R5 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R6 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R8 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R9 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R10 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R11 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R12 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 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 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A2 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A3 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A4 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A5 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A6 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A7 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A8 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 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 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A12 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A13 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A14 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A15 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A16 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A17 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A18 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A19 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A20 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A21 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 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 3.13233 0.00000 0.00009 -0.00021 -0.00011 3.13222 D2 -1.10739 0.00000 0.00010 -0.00017 -0.00007 -1.10747 D3 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D4 -1.10739 0.00000 0.00010 -0.00017 -0.00007 -1.10747 D5 0.93606 0.00000 0.00011 -0.00014 -0.00004 0.93603 D6 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D7 1.01064 0.00000 0.00009 -0.00017 -0.00008 1.01056 D8 3.05410 0.00000 0.00010 -0.00014 -0.00004 3.05406 D9 -1.11105 0.00000 0.00009 -0.00014 -0.00004 -1.11109 D10 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D11 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D12 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D13 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D14 1.22230 0.00000 0.00007 -0.00012 -0.00004 1.22225 D15 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D16 1.22230 0.00000 0.00007 -0.00012 -0.00004 1.22225 D17 -1.90998 0.00000 0.00007 -0.00001 0.00006 -1.90992 D18 -0.88372 0.00000 0.00008 -0.00015 -0.00006 -0.88379 D19 2.26719 0.00000 0.00008 -0.00004 0.00004 2.26723 D20 -2.94963 0.00000 0.00006 -0.00010 -0.00004 -2.94967 D21 0.20128 0.00000 0.00006 0.00001 0.00006 0.20134 D22 -0.01761 0.00000 -0.00001 -0.00002 -0.00002 -0.01763 D23 3.12777 0.00000 0.00001 0.00010 0.00011 3.12788 D24 3.13361 0.00000 -0.00001 0.00009 0.00008 3.13369 D25 -0.00420 0.00001 0.00001 0.00021 0.00022 -0.00398 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 0.000085 0.001200 YES Predicted change in Energy=-1.021197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5554 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -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) 107.9489 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3044 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8707 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7714 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4492 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.3865 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3044 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7714 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.3865 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9489 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.8707 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.4492 -DE/DX = 0.0 ! ! A13 A(1,7,8) 116.0345 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.4292 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.5342 -DE/DX = 0.0 ! ! A16 A(4,9,10) 116.0345 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.4292 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.5342 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8495 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8698 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2803 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8495 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8698 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4695 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.449 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 57.9055 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.449 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 53.6325 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 174.987 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 57.9055 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 174.987 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -63.6585 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -50.6336 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) 129.9004 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -169.0015 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 11.5325 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 70.0324 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) -109.4336 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 70.0324 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -109.4336 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -50.6336 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 129.9004 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -169.0015 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 11.5325 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -1.0089 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.2079 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.5426 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.2406 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -1.0089 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.2079 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 179.5426 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -0.2406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084190 -0.022996 0.148273 2 1 0 -0.211064 -0.233209 1.205357 3 1 0 0.979111 -0.014278 -0.065514 4 6 0 -0.748143 -1.172996 -0.661607 5 1 0 -0.629531 -0.958013 -1.718690 6 1 0 -0.224042 -2.098200 -0.447820 7 6 0 -0.674247 1.327210 -0.180893 8 1 0 -1.680124 1.498586 0.159610 9 6 0 -2.212484 -1.337095 -0.332440 10 1 0 -2.863839 -0.551668 -0.672944 11 6 0 -0.046013 2.270910 -0.850018 12 1 0 0.961565 2.142244 -1.201282 13 1 0 -0.510167 3.212949 -1.072244 14 6 0 -2.715635 -2.353011 0.336685 15 1 0 -2.100418 -3.161266 0.687949 16 1 0 -3.763542 -2.422062 0.558911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085224 0.000000 3 H 1.084615 1.754867 0.000000 4 C 1.555391 2.158056 2.163645 0.000000 5 H 2.158056 3.041464 2.492259 1.085224 0.000000 6 H 2.163645 2.492259 2.436486 1.084615 1.754867 7 C 1.509825 2.138020 2.132251 2.547072 2.754826 8 H 2.205073 2.500167 3.067730 2.946242 3.265982 9 C 2.547072 2.754826 3.465165 1.509825 2.138020 10 H 2.946242 3.265982 3.927597 2.205073 2.500167 11 C 2.502008 3.243827 2.624578 3.519797 3.394264 12 H 2.757384 3.579070 2.437389 3.768975 3.522910 13 H 3.484603 4.141609 3.694110 4.411550 4.222448 14 C 3.519797 3.394264 4.391193 2.502008 3.243827 15 H 3.768975 3.522910 4.467073 2.757384 3.579070 16 H 4.411550 4.222448 5.355379 3.484603 4.141609 6 7 8 9 10 6 H 0.000000 7 C 3.465165 0.000000 8 H 3.927597 1.075686 0.000000 9 C 2.132251 3.080204 2.926877 0.000000 10 H 3.067730 2.926877 2.509556 1.075686 0.000000 11 C 4.391193 1.316426 2.070302 4.240186 3.992298 12 H 4.467073 2.093169 3.040533 4.789078 4.708505 13 H 5.355379 2.092234 2.413566 4.914070 4.457752 14 C 2.624578 4.240186 3.992298 1.316426 2.070302 15 H 2.437389 4.789078 4.708505 2.093169 3.040533 16 H 3.694110 4.914070 4.457752 2.092234 2.413566 11 12 13 14 15 11 C 0.000000 12 H 1.074781 0.000000 13 H 1.073434 1.824570 0.000000 14 C 5.469533 6.007867 6.150535 0.000000 15 H 6.007867 6.408756 6.801309 1.074781 0.000000 16 H 6.150535 6.801309 6.708089 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 -0.482968 0.609551 0.747610 2 1 0 -1.502175 0.236849 0.742840 3 1 0 -0.336607 1.170817 1.664097 4 6 0 0.482968 -0.609551 0.747610 5 1 0 1.502175 -0.236849 0.742840 6 1 0 0.336607 -1.170817 1.664097 7 6 0 -0.262999 1.517480 -0.438497 8 1 0 -0.557674 1.124041 -1.395300 9 6 0 0.262999 -1.517480 -0.438497 10 1 0 0.557674 -1.124041 -1.395300 11 6 0 0.262999 2.722091 -0.366281 12 1 0 0.563735 3.154401 0.570640 13 1 0 0.412296 3.328607 -1.239269 14 6 0 -0.262999 -2.722091 -0.366281 15 1 0 -0.563735 -3.154401 0.570640 16 1 0 -0.412296 -3.328607 -1.239269 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373093 1.6562491 1.5526027 ********************************************************************** 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 5.452892 0.382226 0.391613 0.249731 -0.048024 -0.039381 2 H 0.382226 0.503026 -0.022054 -0.048024 0.003401 -0.000590 3 H 0.391613 -0.022054 0.496399 -0.039381 -0.000590 -0.002238 4 C 0.249731 -0.048024 -0.039381 5.452892 0.382226 0.391613 5 H -0.048024 0.003401 -0.000590 0.382226 0.503026 -0.022054 6 H -0.039381 -0.000590 -0.002238 0.391613 -0.022054 0.496399 7 C 0.269551 -0.046026 -0.050739 -0.089707 -0.000134 0.003775 8 H -0.038327 -0.000702 0.002160 -0.000601 0.000242 -0.000032 9 C -0.089707 -0.000134 0.003775 0.269551 -0.046026 -0.050739 10 H -0.000601 0.000242 -0.000032 -0.038327 -0.000702 0.002160 11 C -0.081020 0.001475 0.001130 0.000613 0.001358 -0.000035 12 H -0.001877 0.000056 0.002309 0.000052 0.000085 -0.000002 13 H 0.002588 -0.000060 0.000060 -0.000067 -0.000012 0.000001 14 C 0.000613 0.001358 -0.000035 -0.081020 0.001475 0.001130 15 H 0.000052 0.000085 -0.000002 -0.001877 0.000056 0.002309 16 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 7 8 9 10 11 12 1 C 0.269551 -0.038327 -0.089707 -0.000601 -0.081020 -0.001877 2 H -0.046026 -0.000702 -0.000134 0.000242 0.001475 0.000056 3 H -0.050739 0.002160 0.003775 -0.000032 0.001130 0.002309 4 C -0.089707 -0.000601 0.269551 -0.038327 0.000613 0.000052 5 H -0.000134 0.000242 -0.046026 -0.000702 0.001358 0.000085 6 H 0.003775 -0.000032 -0.050739 0.002160 -0.000035 -0.000002 7 C 5.292903 0.398313 0.000237 0.001726 0.541330 -0.054863 8 H 0.398313 0.454066 0.001726 0.000276 -0.041778 0.002280 9 C 0.000237 0.001726 5.292903 0.398313 0.000114 0.000000 10 H 0.001726 0.000276 0.398313 0.454066 0.000110 0.000000 11 C 0.541330 -0.041778 0.000114 0.000110 5.196539 0.399736 12 H -0.054863 0.002280 0.000000 0.000000 0.399736 0.469893 13 H -0.051304 -0.001997 0.000002 -0.000002 0.396482 -0.021696 14 C 0.000114 0.000110 0.541330 -0.041778 0.000000 0.000000 15 H 0.000000 0.000000 -0.054863 0.002280 0.000000 0.000000 16 H 0.000002 -0.000002 -0.051304 -0.001997 0.000000 0.000000 13 14 15 16 1 C 0.002588 0.000613 0.000052 -0.000067 2 H -0.000060 0.001358 0.000085 -0.000012 3 H 0.000060 -0.000035 -0.000002 0.000001 4 C -0.000067 -0.081020 -0.001877 0.002588 5 H -0.000012 0.001475 0.000056 -0.000060 6 H 0.000001 0.001130 0.002309 0.000060 7 C -0.051304 0.000114 0.000000 0.000002 8 H -0.001997 0.000110 0.000000 -0.000002 9 C 0.000002 0.541330 -0.054863 -0.051304 10 H -0.000002 -0.041778 0.002280 -0.001997 11 C 0.396482 0.000000 0.000000 0.000000 12 H -0.021696 0.000000 0.000000 0.000000 13 H 0.466162 0.000000 0.000000 0.000000 14 C 0.000000 5.196539 0.399736 0.396482 15 H 0.000000 0.399736 0.469893 -0.021696 16 H 0.000000 0.396482 -0.021696 0.466162 Mulliken atomic charges: 1 1 C -0.450261 2 H 0.225733 3 H 0.217625 4 C -0.450261 5 H 0.225733 6 H 0.217625 7 C -0.215178 8 H 0.224267 9 C -0.215178 10 H 0.224267 11 C -0.416055 12 H 0.204026 13 H 0.209843 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 -0.006902 2 H 0.000000 3 H 0.000000 4 C -0.006902 5 H 0.000000 6 H 0.000000 7 C 0.009088 8 H 0.000000 9 C 0.009088 10 H 0.000000 11 C -0.002186 12 H 0.000000 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= -41.4181 YY= -38.9452 ZZ= -36.5658 XY= 2.2411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4417 YY= 0.0311 ZZ= 2.4106 XY= 2.2411 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= 1.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5226 XYZ= 0.7023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6612 YYYY= -857.4691 ZZZZ= -147.2969 XXXY= -8.5619 XXXZ= 0.0000 YYYX= 27.5414 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7590 XXZZ= -42.6726 YYZZ= -156.4099 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8117 N-N= 2.164651239451D+02 E-N=-9.711170861428D+02 KE= 2.312813423978D+02 Symmetry A KE= 1.167038105733D+02 Symmetry B KE= 1.145775318245D+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 H,4,B5,1,A4,3,D3,0 C,1,B6,4,A5,6,D4,0 H,7,B7,1,A6,4,D5,0 C,4,B8,1,A7,7,D6,0 H,9,B9,4,A8,1,D7,0 C,7,B10,1,A9,4,D8,0 H,11,B11,7,A10,1,D9,0 H,11,B12,7,A11,1,D10,0 C,9,B13,4,A12,1,D11,0 H,14,B14,9,A13,4,D12,0 H,14,B15,9,A14,4,D13,0 Variables: B1=1.08522428 B2=1.08461472 B3=1.55539105 B4=1.08522428 B5=1.08461472 B6=1.5098253 B7=1.07568601 B8=1.5098253 B9=1.07568601 B10=1.3164256 B11=1.07478115 B12=1.0734344 B13=1.3164256 B14=1.07478115 B15=1.0734344 A1=107.94885992 A2=108.77139029 A3=108.30443359 A4=108.77139029 A5=112.38648229 A6=116.03450329 A7=112.38648229 A8=116.03450329 A9=124.42917847 A10=121.84952861 A11=121.86980692 A12=124.42917847 A13=121.84952861 A14=121.86980692 D1=-117.3080531 D2=-63.44904012 D3=53.63246711 D4=174.98697493 D5=70.03243596 D6=-63.65851726 D7=70.03243596 D8=-109.43355743 D9=-1.00886423 D10=179.20789031 D11=-109.43355743 D12=-1.00886423 D13=179.20789031 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Feb-2009|0||# opt hf/3-21g geom=connectivity||Gauche1||0,1|C,-0.0841897287,-0.0229956991,0.14827 33629|H,-0.2110643435,-0.23320852,1.2053566767|H,0.9791108612,-0.01427 84417,-0.0655138313|C,-0.7481429667,-1.1729964413,-0.6616066962|H,-0.6 295306311,-0.9580133913,-1.71869001|H,-0.2240420382,-2.0982003926,-0.4 47819502|C,-0.6742470198,1.3272096274,-0.1808928806|H,-1.6801236628,1. 4985864963,0.1596104783|C,-2.2124837254,-1.3370945007,-0.3324404527|H, -2.863838769,-0.5516682093,-0.6729438116|C,-0.0460128837,2.2709095645, -0.8500181695|H,0.9615650243,2.1422440076,-1.2012822443|H,-0.510166841 ,3.2129489431,-1.0722440176|C,-2.7156347764,-2.3530111907,0.3366848362 |H,-2.1004181816,-3.1612664768,0.687948911|H,-3.7635417883,-2.42206176 17,0.5589106842||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6915303|RM SD=2.483e-009|RMSF=1.415e-005|Thermal=0.|Dipole=0.0436614,-0.0252079,0 .|PG=C02 [X(C6H10)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 24 20:07:26 2009.