Entering Link 1 = C:\G03W\l1.exe PID= 4464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=gauche3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # 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(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; ------- gauche3 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.07 B7 1.07 B8 1.54 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.3552 B14 1.07 B15 1.07 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 120. A12 120. A13 120. A14 120. D1 180. D2 0. D3 -180. D4 30. D5 -90. D6 150. D7 -180. D8 -60. D9 60. D10 -30. D11 150. D12 180. D13 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -1.173638 0.000000 -1.747600 6 6 0 -2.507317 0.000000 0.092400 7 1 0 -2.379373 0.504403 1.027338 8 1 0 -2.816199 -1.008806 0.270733 9 6 0 -3.580579 0.725963 -0.739878 10 1 0 -4.507226 0.725963 -0.204878 11 1 0 -3.271696 1.734769 -0.918211 12 6 0 -3.764721 0.000000 -2.085489 13 1 0 -2.941793 -0.519701 -2.530010 14 6 0 -4.969041 0.019376 -2.706622 15 1 0 -5.096984 -0.485027 -3.641560 16 1 0 -5.791969 0.539078 -2.262101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569911 2.514809 2.708485 10 H 4.569911 4.739981 5.492083 3.444314 3.744306 11 H 3.815302 4.203142 4.558768 2.732978 2.845902 12 C 4.303765 4.912254 4.940947 2.948875 2.613022 13 H 3.914739 4.678066 4.383490 2.613022 2.002156 14 C 5.658405 6.241363 6.282950 4.303765 3.914739 15 H 6.282950 6.957966 6.794858 4.940947 4.383490 16 H 6.241363 6.703761 6.957966 4.912254 4.678066 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.845902 2.272510 3.067328 14 C 3.727598 4.569911 3.815302 2.509019 2.640315 15 H 4.569911 5.492083 4.558768 3.490808 3.691218 16 H 4.077159 4.739981 4.203142 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096368 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003467 2.829200 -0.415471 2 1 0 0.273670 3.340690 0.484679 3 1 0 -0.261262 3.387369 -1.289122 4 6 0 -0.003467 1.474434 -0.449031 5 1 0 -0.273670 0.962944 -1.349181 6 6 0 0.377545 0.671089 0.808373 7 1 0 0.112816 1.229257 1.682025 8 1 0 1.431643 0.487303 0.808373 9 6 0 -0.377545 -0.671089 0.808373 10 1 0 -0.112816 -1.229257 1.682025 11 1 0 -1.431643 -0.487303 0.808373 12 6 0 0.003467 -1.474434 -0.449031 13 1 0 0.273670 -0.962944 -1.349181 14 6 0 -0.003467 -2.829200 -0.415471 15 1 0 0.261262 -3.387369 -1.289122 16 1 0 -0.273670 -3.340690 0.484679 --------------------------------------------------------------------- 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 215.1012858360 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.677645829 A.U. after 11 cycles Convg = 0.5766D-08 -V/T = 2.0023 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.206050 0.400285 0.394706 0.541371 -0.038142 -0.082277 2 H 0.400285 0.462818 -0.018839 -0.054292 0.001924 -0.001381 3 H 0.394706 -0.018839 0.464413 -0.051928 -0.001078 0.002596 4 C 0.541371 -0.054292 -0.051928 5.310822 0.397435 0.271423 5 H -0.038142 0.001924 -0.001078 0.397435 0.441025 -0.031168 6 C -0.082277 -0.001381 0.002596 0.271423 -0.031168 5.447862 7 H -0.000418 0.001521 0.000067 -0.045519 0.001492 0.394714 8 H -0.001212 0.000271 -0.000061 -0.047962 0.001158 0.382174 9 C 0.002651 0.000017 -0.000076 -0.089054 -0.003955 0.246963 10 H -0.000049 0.000000 0.000000 0.003850 0.000028 -0.039094 11 H 0.000196 0.000008 -0.000003 -0.000425 0.000596 -0.046047 12 C 0.000171 -0.000003 0.000002 -0.005609 0.000052 -0.089054 13 H 0.000108 0.000000 -0.000003 0.000052 0.002286 -0.003955 14 C -0.000001 0.000000 0.000000 0.000171 0.000108 0.002651 15 H 0.000000 0.000000 0.000000 0.000002 -0.000003 -0.000076 16 H 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000017 7 8 9 10 11 12 1 C -0.000418 -0.001212 0.002651 -0.000049 0.000196 0.000171 2 H 0.001521 0.000271 0.000017 0.000000 0.000008 -0.000003 3 H 0.000067 -0.000061 -0.000076 0.000000 -0.000003 0.000002 4 C -0.045519 -0.047962 -0.089054 0.003850 -0.000425 -0.005609 5 H 0.001492 0.001158 -0.003955 0.000028 0.000596 0.000052 6 C 0.394714 0.382174 0.246963 -0.039094 -0.046047 -0.089054 7 H 0.480653 -0.021360 -0.039094 -0.001680 -0.001184 0.003850 8 H -0.021360 0.494434 -0.046047 -0.001184 0.003395 -0.000425 9 C -0.039094 -0.046047 5.447862 0.394714 0.382174 0.271423 10 H -0.001680 -0.001184 0.394714 0.480653 -0.021360 -0.045519 11 H -0.001184 0.003395 0.382174 -0.021360 0.494434 -0.047962 12 C 0.003850 -0.000425 0.271423 -0.045519 -0.047962 5.310822 13 H 0.000028 0.000596 -0.031168 0.001492 0.001158 0.397435 14 C -0.000049 0.000196 -0.082277 -0.000418 -0.001212 0.541371 15 H 0.000000 -0.000003 0.002596 0.000067 -0.000061 -0.051928 16 H 0.000000 0.000008 -0.001381 0.001521 0.000271 -0.054292 13 14 15 16 1 C 0.000108 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000003 0.000000 0.000000 0.000000 4 C 0.000052 0.000171 0.000002 -0.000003 5 H 0.002286 0.000108 -0.000003 0.000000 6 C -0.003955 0.002651 -0.000076 0.000017 7 H 0.000028 -0.000049 0.000000 0.000000 8 H 0.000596 0.000196 -0.000003 0.000008 9 C -0.031168 -0.082277 0.002596 -0.001381 10 H 0.001492 -0.000418 0.000067 0.001521 11 H 0.001158 -0.001212 -0.000061 0.000271 12 C 0.397435 0.541371 -0.051928 -0.054292 13 H 0.441025 -0.038142 -0.001078 0.001924 14 C -0.038142 5.206050 0.394706 0.400285 15 H -0.001078 0.394706 0.464413 -0.018839 16 H 0.001924 0.400285 -0.018839 0.462818 Mulliken atomic charges: 1 1 C -0.423438 2 H 0.207670 3 H 0.210204 4 C -0.230333 5 H 0.228242 6 C -0.455347 7 H 0.226979 8 H 0.236024 9 C -0.455347 10 H 0.226979 11 H 0.236024 12 C -0.230333 13 H 0.228242 14 C -0.423438 15 H 0.210204 16 H 0.207670 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005565 2 H 0.000000 3 H 0.000000 4 C -0.002091 5 H 0.000000 6 C 0.007656 7 H 0.000000 8 H 0.000000 9 C 0.007656 10 H 0.000000 11 H 0.000000 12 C -0.002091 13 H 0.000000 14 C -0.005565 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2567 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0470 YY= -38.5644 ZZ= -36.5016 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0093 YY= 0.4733 ZZ= 2.5360 XY= -0.0128 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0135 XYY= 0.0000 XXY= 0.0000 XXZ= 2.0278 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2088 XYZ= 3.8698 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5747 YYYY= -885.9900 ZZZZ= -156.0354 XXXY= -10.2014 XXXZ= 0.0000 YYYX= -11.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -188.7150 XXZZ= -41.0107 YYZZ= -166.9627 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.2149 N-N= 2.151012858360D+02 E-N=-9.682573668496D+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 -0.042727581 0.000612045 -0.033879425 2 1 0.004872592 0.000375672 0.002112801 3 1 0.004517338 -0.000264287 0.003530642 4 6 0.038436177 -0.000300900 0.048853300 5 1 -0.000605383 0.000054497 0.000304252 6 6 0.010851797 0.009861794 -0.025763116 7 1 0.003002137 0.001556764 0.009373424 8 1 -0.004180819 -0.009816734 0.002452137 9 6 0.010894674 -0.023595271 -0.014259169 10 1 -0.009367439 0.002463094 0.002341300 11 1 0.003138504 0.010474983 -0.000533859 12 6 -0.059867241 0.013835189 -0.009411491 13 1 0.000104017 0.000262129 0.000618463 14 6 0.050766892 -0.005689084 0.019083849 15 1 -0.005275214 0.000742906 -0.002135844 16 1 -0.004560452 -0.000572797 -0.002687265 ------------------------------------------------------------------- Cartesian Forces: Max 0.059867241 RMS 0.018254651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989245 RMS 0.009867329 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10546383D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11700866 RMS(Int)= 0.00267609 Iteration 2 RMS(Cart)= 0.00493789 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00041373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R2 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R3 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R4 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R5 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R6 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R7 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R8 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R9 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R10 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R11 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R12 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R13 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R14 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R15 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 A1 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 A2 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A3 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A4 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A5 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A6 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A7 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A8 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 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 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A12 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A13 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A14 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A15 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A16 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A17 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A18 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A19 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A20 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A21 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A22 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A23 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 3.14159 -0.00045 0.00000 -0.00811 -0.00811 3.13348 D2 0.00000 -0.00021 0.00000 -0.00241 -0.00240 -0.00240 D3 0.00000 -0.00036 0.00000 -0.00655 -0.00655 -0.00655 D4 3.14159 -0.00011 0.00000 -0.00085 -0.00084 3.14075 D5 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D6 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D7 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D8 -2.61799 -0.00324 0.00000 -0.02614 -0.02563 -2.64363 D9 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D10 -0.52360 -0.00036 0.00000 -0.01921 -0.02006 -0.54366 D11 3.14159 0.00523 0.00000 0.09474 0.09475 -3.04684 D12 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D13 1.04720 0.00680 0.00000 0.11152 0.11144 1.15864 D14 -1.04720 0.00365 0.00000 0.07797 0.07807 -0.96913 D15 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D16 -3.14159 0.00523 0.00000 0.09474 0.09475 -3.04684 D17 1.04720 -0.00037 0.00000 0.04336 0.04341 1.09060 D18 3.14159 -0.00438 0.00000 0.00876 0.00875 -3.13285 D19 -1.04720 0.00121 0.00000 0.06014 0.06009 -0.98710 D20 -0.52360 -0.00036 0.00000 -0.01921 -0.02006 -0.54366 D21 2.61799 -0.00061 0.00000 -0.02491 -0.02576 2.59224 D22 -2.61799 -0.00324 0.00000 -0.02614 -0.02563 -2.64363 D23 0.52360 -0.00349 0.00000 -0.03184 -0.03133 0.49227 D24 1.57080 0.00289 0.00000 0.01852 0.01886 1.58966 D25 -1.57080 0.00265 0.00000 0.01282 0.01317 -1.55763 D26 3.14159 -0.00011 0.00000 -0.00085 -0.00084 3.14075 D27 0.00000 -0.00021 0.00000 -0.00241 -0.00240 -0.00240 D28 0.00000 -0.00036 0.00000 -0.00655 -0.00655 -0.00655 D29 3.14159 -0.00045 0.00000 -0.00811 -0.00811 3.13348 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.333493 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 0.045769 0.024090 0.096804 2 1 0 0.007865 0.034385 1.168258 3 1 0 1.006743 0.036259 -0.378604 4 6 0 -1.067762 -0.001250 -0.619282 5 1 0 -0.997174 -0.003381 -1.686635 6 6 0 -2.456836 -0.020312 0.024955 7 1 0 -2.364063 0.477826 0.978204 8 1 0 -2.768138 -1.040701 0.200624 9 6 0 -3.552732 0.696809 -0.816587 10 1 0 -4.471336 0.720206 -0.249974 11 1 0 -3.237335 1.714612 -0.999792 12 6 0 -3.870875 0.001425 -2.143297 13 1 0 -3.090508 -0.533843 -2.642041 14 6 0 -5.076492 0.034240 -2.689906 15 1 0 -5.273461 -0.460419 -3.620577 16 1 0 -5.881191 0.556072 -2.210629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072174 0.000000 3 H 1.072209 1.841343 0.000000 4 C 1.324149 2.086514 2.088757 0.000000 5 H 2.066190 3.026871 2.393367 1.069687 0.000000 6 C 2.504030 2.717514 3.487470 1.531318 2.249542 7 H 2.605769 2.420496 3.660361 2.112315 3.033367 8 H 3.010421 3.130226 3.968007 2.154990 2.788206 9 C 3.773068 4.129923 4.627847 2.588686 2.788929 10 H 4.583566 4.748155 5.522109 3.498744 3.828495 11 H 3.852163 4.249109 4.605968 2.792135 2.905439 12 C 4.512058 5.100206 5.187149 3.190622 2.909762 13 H 4.201047 4.943802 4.715468 2.909762 2.361406 14 C 5.831245 6.382485 6.507525 4.512058 4.201047 15 H 6.507525 7.146340 7.085058 5.187149 4.715468 16 H 6.382485 6.809553 7.146340 5.100206 4.943802 6 7 8 9 10 6 C 0.000000 7 H 1.079552 0.000000 8 H 1.081185 1.753234 0.000000 9 C 1.556741 2.163831 2.160844 0.000000 10 H 2.163831 2.451075 2.490927 1.079552 0.000000 11 H 2.160844 2.490927 3.041857 1.081185 1.753234 12 C 2.588686 3.498744 2.792135 1.531318 2.112315 13 H 2.788929 3.828495 2.905439 2.249542 3.033367 14 C 3.773068 4.583566 3.852163 2.504030 2.605769 15 H 4.627847 5.522109 4.605968 3.487470 3.660361 16 H 4.129923 4.748155 4.249109 2.717514 2.420496 11 12 13 14 15 11 H 0.000000 12 C 2.154990 0.000000 13 H 2.788206 1.069687 0.000000 14 C 3.010421 1.324149 2.066190 0.000000 15 H 3.968007 2.088757 2.393367 1.072209 0.000000 16 H 3.130226 2.086514 3.026871 1.072174 1.841343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000971 2.915622 -0.344109 2 1 0 0.267403 3.394260 0.577562 3 1 0 -0.264628 3.532631 -1.179805 4 6 0 -0.000971 1.595311 -0.444836 5 1 0 -0.278729 1.147332 -1.375640 6 6 0 0.373491 0.682910 0.726588 7 1 0 0.124769 1.219170 1.629912 8 1 0 1.438182 0.494829 0.722109 9 6 0 -0.373491 -0.682910 0.726588 10 1 0 -0.124769 -1.219170 1.629912 11 1 0 -1.438182 -0.494829 0.722109 12 6 0 0.000971 -1.595311 -0.444836 13 1 0 0.278729 -1.147332 -1.375640 14 6 0 -0.000971 -2.915622 -0.344109 15 1 0 0.264628 -3.532631 -1.179805 16 1 0 -0.267403 -3.394260 0.577562 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953528 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 213.4388387214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.685920640 A.U. after 11 cycles Convg = 0.2499D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011158979 0.000397876 -0.009908214 2 1 0.003522904 0.000362259 0.001719876 3 1 0.001797490 -0.000351106 0.002499526 4 6 0.002401108 0.000980894 0.013382948 5 1 -0.002650994 -0.001142988 -0.004172561 6 6 0.003798642 0.003832974 -0.011507122 7 1 -0.003455476 -0.000492038 0.004168055 8 1 -0.000412018 -0.003119834 0.000311249 9 6 0.005627260 -0.009785682 -0.005840342 10 1 -0.001064308 0.003346402 0.004150173 11 1 0.000823817 0.002859772 -0.001069126 12 6 -0.011949291 0.005049038 0.004189562 13 1 0.005053893 -0.000374506 -0.000249742 14 6 0.014011044 -0.002199031 0.004659264 15 1 -0.002876037 0.001032237 -0.000514565 16 1 -0.003469054 -0.000396267 -0.001818982 ------------------------------------------------------------------- Cartesian Forces: Max 0.014011044 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=-4.09330573D-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 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 R2 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R3 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R4 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R5 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R6 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R7 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R8 2.94181 -0.00645 0.00330 -0.02241 -0.01911 2.92270 R9 2.04006 0.00316 0.00188 0.00994 0.01182 2.05188 R10 2.04314 0.00311 0.00220 0.00997 0.01217 2.05532 R11 2.89377 -0.00700 -0.00171 -0.02690 -0.02861 2.86516 R12 2.02142 0.00399 -0.00006 0.01139 0.01133 2.03275 R13 2.50228 -0.00798 -0.00612 -0.01873 -0.02485 2.47743 R14 2.02618 0.00050 0.00044 0.00164 0.00207 2.02825 R15 2.02612 0.00160 0.00043 0.00478 0.00521 2.03132 A1 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 A2 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A3 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A4 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A5 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A6 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A7 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A8 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 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 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A12 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A13 1.90209 -0.00057 -0.00089 -0.00464 -0.00547 1.89662 A14 1.89641 0.00207 -0.00148 0.00214 0.00046 1.89687 A15 1.98823 -0.00473 0.00809 -0.01714 -0.00910 1.97913 A16 1.89311 -0.00141 -0.00183 -0.01300 -0.01489 1.87821 A17 1.86271 0.00421 -0.00500 0.03781 0.03285 1.89556 A18 1.91908 0.00049 0.00088 -0.00503 -0.00428 1.91480 A19 2.07102 -0.00569 -0.00244 -0.03373 -0.03621 2.03481 A20 2.13596 0.00545 0.00433 0.02831 0.03260 2.16855 A21 2.07619 0.00025 -0.00190 0.00551 0.00357 2.07976 A22 2.11079 0.00167 0.00171 0.01182 0.01353 2.12433 A23 2.10700 0.00280 0.00132 0.01901 0.02033 2.12733 A24 2.06538 -0.00447 -0.00303 -0.03083 -0.03386 2.03153 D1 3.13348 -0.00011 -0.00085 0.00026 -0.00048 3.13301 D2 -0.00240 -0.00039 -0.00025 -0.01816 -0.01852 -0.02092 D3 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01048 D4 3.14075 -0.00049 -0.00009 -0.02177 -0.02197 3.11878 D5 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D6 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D7 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D8 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D9 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D10 -0.54366 -0.00088 -0.00209 -0.10405 -0.10617 -0.64983 D11 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D12 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D13 1.15864 -0.00168 0.01162 0.02734 0.03898 1.19762 D14 -0.96913 0.00216 0.00814 0.09477 0.10289 -0.86624 D15 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D16 -3.04684 0.00024 0.00988 0.06106 0.07093 -2.97591 D17 1.09060 0.00132 0.00453 0.07778 0.08230 1.17291 D18 -3.13285 0.00049 0.00091 0.06080 0.06172 -3.07113 D19 -0.98710 -0.00060 0.00627 0.04407 0.05035 -0.93675 D20 -0.54366 -0.00088 -0.00209 -0.10405 -0.10617 -0.64983 D21 2.59224 -0.00059 -0.00269 -0.08557 -0.08843 2.50381 D22 -2.64363 -0.00021 -0.00267 -0.11391 -0.11646 -2.76009 D23 0.49227 0.00008 -0.00327 -0.09542 -0.09872 0.39355 D24 1.58966 -0.00117 0.00197 -0.11720 -0.11510 1.47456 D25 -1.55763 -0.00087 0.00137 -0.09871 -0.09736 -1.65499 D26 3.14075 -0.00049 -0.00009 -0.02177 -0.02197 3.11878 D27 -0.00240 -0.00039 -0.00025 -0.01816 -0.01852 -0.02092 D28 -0.00655 -0.00022 -0.00068 -0.00335 -0.00392 -0.01048 D29 3.13348 -0.00011 -0.00085 0.00026 -0.00048 3.13301 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.184920 0.001800 NO RMS Displacement 0.064339 0.001200 NO Predicted change in Energy=-2.307197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024024 0.047021 0.082461 2 1 0 0.026749 0.125850 1.154492 3 1 0 0.983956 0.033518 -0.397469 4 6 0 -1.090553 -0.030638 -0.603399 5 1 0 -1.042357 -0.100155 -1.675750 6 6 0 -2.474354 -0.045284 0.016018 7 1 0 -2.417622 0.406978 1.001520 8 1 0 -2.808085 -1.072498 0.144024 9 6 0 -3.529071 0.717901 -0.818956 10 1 0 -4.439394 0.804705 -0.233506 11 1 0 -3.162159 1.724161 -1.008027 12 6 0 -3.862068 0.039645 -2.133444 13 1 0 -3.047039 -0.435988 -2.649773 14 6 0 -5.058855 0.013903 -2.668003 15 1 0 -5.244963 -0.461283 -3.612220 16 1 0 -5.905736 0.468182 -2.186446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074929 0.000000 3 H 1.073305 1.825748 0.000000 4 C 1.310998 2.088787 2.085691 0.000000 5 H 2.061586 3.033865 2.399545 1.075683 0.000000 6 C 2.500966 2.753348 3.483832 1.516179 2.217139 7 H 2.633605 2.465235 3.696941 2.128000 3.052264 8 H 3.045974 3.239347 3.986986 2.143369 2.715663 9 C 3.726542 4.109607 4.584042 2.559911 2.754461 10 H 4.538284 4.725866 5.480359 3.471218 3.799829 11 H 3.762144 4.171358 4.518996 2.744923 2.875334 12 C 4.473477 5.093216 5.147581 3.166587 2.860034 13 H 4.138820 4.923034 4.641361 2.860034 2.253942 14 C 5.779430 6.362969 6.455329 4.473477 4.138820 15 H 6.455329 7.131425 7.027011 5.147581 4.641361 16 H 6.362969 6.817142 7.131425 5.093216 4.923034 6 7 8 9 10 6 C 0.000000 7 H 1.085806 0.000000 8 H 1.087627 1.754027 0.000000 9 C 1.546628 2.155487 2.157007 0.000000 10 H 2.155487 2.402298 2.515470 1.085806 0.000000 11 H 2.157007 2.515470 3.045307 1.087627 1.754027 12 C 2.559911 3.471218 2.744923 1.516179 2.128000 13 H 2.754461 3.799829 2.875334 2.217139 3.052264 14 C 3.726542 4.538284 3.762144 2.500966 2.633605 15 H 4.584042 5.480359 4.518996 3.483832 3.696941 16 H 4.109607 4.725866 4.171358 2.753348 2.465235 11 12 13 14 15 11 H 0.000000 12 C 2.143369 0.000000 13 H 2.715663 1.075683 0.000000 14 C 3.045974 1.310998 2.061586 0.000000 15 H 3.986986 2.085691 2.399545 1.073305 0.000000 16 H 3.239347 2.088787 3.033865 1.074929 1.825748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029835 2.889561 -0.342456 2 1 0 0.164004 3.404623 0.580912 3 1 0 -0.273604 3.502836 -1.188892 4 6 0 0.029835 1.583012 -0.432381 5 1 0 -0.180212 1.112469 -1.376607 6 6 0 0.395681 0.664418 0.717027 7 1 0 0.202570 1.183945 1.650716 8 1 0 1.458626 0.436904 0.680733 9 6 0 -0.395681 -0.664418 0.717027 10 1 0 -0.202570 -1.183945 1.650716 11 1 0 -1.458626 -0.436904 0.680733 12 6 0 -0.029835 -1.583012 -0.432381 13 1 0 0.180212 -1.112469 -1.376607 14 6 0 0.029835 -2.889561 -0.342456 15 1 0 0.273604 -3.502836 -1.188892 16 1 0 -0.164004 -3.404623 0.580912 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1074700 1.5159730 1.4099059 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6307887244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.688318898 A.U. after 11 cycles Convg = 0.4791D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005894002 0.001222691 0.003381001 2 1 0.000398202 -0.000079939 -0.000050816 3 1 0.000258505 0.000358508 0.000314311 4 6 -0.007038204 -0.000572000 -0.003269670 5 1 -0.000223167 -0.001023934 0.000127882 6 6 0.000849588 -0.000241283 0.000715235 7 1 -0.000415654 -0.001742594 -0.000074719 8 1 0.000286995 0.000603563 -0.000631509 9 6 -0.000980956 0.000324245 -0.000473466 10 1 0.000759310 0.001525566 -0.000557747 11 1 0.000159340 -0.000885435 -0.000189928 12 6 0.006762621 0.000746038 0.003776854 13 1 0.000301781 0.000974287 -0.000272564 14 6 -0.006353922 -0.000932240 -0.002534564 15 1 -0.000486826 -0.000214318 0.000105891 16 1 -0.000171617 -0.000063156 -0.000366192 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038204 RMS 0.002190395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007564824 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=-1.80780684D-03. Quartic linear search produced a step of 0.22438. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.11022556 RMS(Int)= 0.00381587 Iteration 2 RMS(Cart)= 0.00608384 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 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 R2 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R3 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R4 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R5 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R6 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R7 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R8 2.92270 0.00101 -0.00429 0.00258 -0.00170 2.92100 R9 2.05188 -0.00082 0.00265 -0.00287 -0.00022 2.05166 R10 2.05532 -0.00073 0.00273 -0.00273 0.00000 2.05532 R11 2.86516 -0.00085 -0.00642 -0.00299 -0.00941 2.85575 R12 2.03275 -0.00007 0.00254 -0.00006 0.00248 2.03523 R13 2.47743 0.00756 -0.00558 0.01705 0.01148 2.48890 R14 2.02825 0.00009 0.00046 0.00013 0.00059 2.02885 R15 2.03132 -0.00006 0.00117 -0.00025 0.00092 2.03224 A1 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 A2 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A3 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A4 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A5 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A6 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A7 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A8 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 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 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A12 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A13 1.89662 0.00041 -0.00123 0.00354 0.00232 1.89895 A14 1.89687 0.00044 0.00010 0.00314 0.00322 1.90010 A15 1.97913 -0.00098 -0.00204 -0.00628 -0.00832 1.97081 A16 1.87821 -0.00045 -0.00334 -0.00541 -0.00876 1.86946 A17 1.89556 0.00043 0.00737 0.00487 0.01226 1.90782 A18 1.91480 0.00018 -0.00096 0.00010 -0.00087 1.91393 A19 2.03481 -0.00058 -0.00813 -0.00290 -0.01105 2.02376 A20 2.16855 0.00064 0.00731 0.00219 0.00948 2.17803 A21 2.07976 -0.00005 0.00080 0.00086 0.00164 2.08140 A22 2.12433 0.00030 0.00304 0.00171 0.00474 2.12906 A23 2.12733 0.00025 0.00456 0.00151 0.00606 2.13339 A24 2.03153 -0.00055 -0.00760 -0.00320 -0.01081 2.02072 D1 3.13301 -0.00001 -0.00011 -0.00457 -0.00467 3.12834 D2 -0.02092 0.00016 -0.00416 0.01007 0.00591 -0.01501 D3 -0.01048 0.00020 -0.00088 0.00350 0.00262 -0.00785 D4 3.11878 0.00037 -0.00493 0.01814 0.01320 3.13199 D5 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D6 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D7 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D8 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D9 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D10 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D11 -2.97591 0.00025 0.01592 0.08955 0.10546 -2.87044 D12 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D13 1.19762 0.00007 0.00875 0.08497 0.09372 1.29133 D14 -0.86624 0.00044 0.02309 0.09414 0.11721 -0.74903 D15 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D16 -2.97591 0.00025 0.01592 0.08955 0.10546 -2.87044 D17 1.17291 0.00037 0.01847 0.09137 0.10984 1.28275 D18 -3.07113 0.00030 0.01385 0.08861 0.10246 -2.96866 D19 -0.93675 0.00018 0.01130 0.08679 0.09809 -0.83866 D20 -0.64983 -0.00050 -0.02382 -0.14581 -0.16964 -0.81947 D21 2.50381 -0.00067 -0.01984 -0.16013 -0.17999 2.32382 D22 -2.76009 -0.00068 -0.02613 -0.14965 -0.17577 -2.93586 D23 0.39355 -0.00085 -0.02215 -0.16397 -0.18612 0.20743 D24 1.47456 -0.00048 -0.02583 -0.14601 -0.17182 1.30273 D25 -1.65499 -0.00066 -0.02185 -0.16033 -0.18217 -1.83716 D26 3.11878 0.00037 -0.00493 0.01814 0.01320 3.13199 D27 -0.02092 0.00016 -0.00416 0.01007 0.00591 -0.01501 D28 -0.01048 0.00020 -0.00088 0.00350 0.00262 -0.00785 D29 3.13301 -0.00001 -0.00011 -0.00457 -0.00467 3.12834 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.298137 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 0.008501 0.096586 0.121313 2 1 0 -0.019660 0.276873 1.181135 3 1 0 0.985031 0.085913 -0.324706 4 6 0 -1.084695 -0.093509 -0.588238 5 1 0 -1.001496 -0.257922 -1.649353 6 6 0 -2.487154 -0.103289 -0.025443 7 1 0 -2.468182 0.273989 0.992411 8 1 0 -2.856522 -1.125313 0.018913 9 6 0 -3.474425 0.749480 -0.854509 10 1 0 -4.367860 0.924448 -0.262998 11 1 0 -3.023804 1.720190 -1.048403 12 6 0 -3.860545 0.097855 -2.162187 13 1 0 -3.049491 -0.302478 -2.746860 14 6 0 -5.092780 -0.004434 -2.615850 15 1 0 -5.315378 -0.469889 -3.557370 16 1 0 -5.939068 0.367518 -2.066333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075416 0.000000 3 H 1.073619 1.820282 0.000000 4 C 1.317072 2.098134 2.094136 0.000000 5 H 2.069064 3.043299 2.412301 1.076995 0.000000 6 C 2.507944 2.772883 3.490189 1.511200 2.206394 7 H 2.631395 2.455786 3.700655 2.132497 3.068064 8 H 3.116389 3.371153 4.042606 2.138368 2.641325 9 C 3.675496 4.037648 4.539576 2.548006 2.786039 10 H 4.470524 4.627280 5.418523 3.452707 3.827843 11 H 3.633070 4.009849 4.389231 2.694698 2.892023 12 C 4.492648 5.095316 5.182285 3.196760 2.926387 13 H 4.211530 4.994464 4.721762 2.926387 2.323960 14 C 5.790107 6.342932 6.495944 4.492648 4.211530 15 H 6.495944 7.145328 7.103110 5.182285 4.721762 16 H 6.342932 6.752308 7.145328 5.095316 4.994464 6 7 8 9 10 6 C 0.000000 7 H 1.085691 0.000000 8 H 1.087627 1.748300 0.000000 9 C 1.545726 2.156323 2.158591 0.000000 10 H 2.156323 2.368107 2.562252 1.085691 0.000000 11 H 2.158591 2.562252 3.043687 1.087627 1.748300 12 C 2.548006 3.452707 2.694698 1.511200 2.132497 13 H 2.786039 3.827843 2.892023 2.206394 3.068064 14 C 3.675496 4.470524 3.633070 2.507944 2.631395 15 H 4.539576 5.418523 4.389231 3.490189 3.700655 16 H 4.037648 4.627280 4.009849 2.772883 2.455786 11 12 13 14 15 11 H 0.000000 12 C 2.138368 0.000000 13 H 2.641325 1.076995 0.000000 14 C 3.116389 1.317072 2.069064 0.000000 15 H 4.042606 2.094136 2.412301 1.073619 0.000000 16 H 3.371153 2.098134 3.043299 1.075416 1.820282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083168 2.893859 -0.288421 2 1 0 0.011863 3.376133 0.668083 3 1 0 -0.327436 3.536429 -1.113099 4 6 0 0.083168 1.596215 -0.440507 5 1 0 -0.035475 1.161439 -1.418674 6 6 0 0.438682 0.636298 0.671201 7 1 0 0.327754 1.137787 1.627721 8 1 0 1.482484 0.343875 0.582324 9 6 0 -0.438682 -0.636298 0.671201 10 1 0 -0.327754 -1.137787 1.627721 11 1 0 -1.482484 -0.343875 0.582324 12 6 0 -0.083168 -1.596215 -0.440507 13 1 0 0.035475 -1.161439 -1.418674 14 6 0 0.083168 -2.893859 -0.288421 15 1 0 0.327436 -3.536429 -1.113099 16 1 0 -0.011863 -3.376133 0.668083 --------------------------------------------------------------------- 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 214.6114643607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.689741293 A.U. after 12 cycles Convg = 0.3212D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148294 0.001177212 0.000122595 2 1 -0.000980672 -0.000550651 -0.000443486 3 1 -0.000437891 -0.000034226 -0.000715226 4 6 0.000809591 0.000179209 -0.000417160 5 1 0.000472423 -0.001062186 0.000867972 6 6 0.001274106 -0.001706688 0.003599358 7 1 0.001018551 -0.000589576 -0.000480010 8 1 -0.000236749 0.000753079 -0.000942448 9 6 -0.003059491 0.002834206 -0.000313530 10 1 -0.000068138 -0.000010635 -0.001269133 11 1 0.000663897 -0.001022835 0.000156323 12 6 -0.000197729 -0.000565616 -0.000708913 13 1 -0.000662229 0.001182053 -0.000518653 14 6 -0.000318643 -0.000882328 0.000736757 15 1 0.000814007 -0.000203301 0.000023021 16 1 0.001057260 0.000502283 0.000302533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599358 RMS 0.001064066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002996579 RMS 0.000698416 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.05D+00 RLast= 6.93D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00088 0.00237 0.00404 0.01250 0.01288 Eigenvalues --- 0.02681 0.02681 0.02688 0.02711 0.03909 Eigenvalues --- 0.04135 0.05311 0.05569 0.09240 0.09421 Eigenvalues --- 0.12804 0.13355 0.15555 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16111 0.20517 0.21967 Eigenvalues --- 0.22000 0.25826 0.27605 0.28519 0.33901 Eigenvalues --- 0.36974 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.39002 Eigenvalues --- 0.53930 0.694321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34219040D-03. Quartic linear search produced a step of 0.59884. Iteration 1 RMS(Cart)= 0.12054830 RMS(Int)= 0.02669039 Iteration 2 RMS(Cart)= 0.04011821 RMS(Int)= 0.00072305 Iteration 3 RMS(Cart)= 0.00114935 RMS(Int)= 0.00000934 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 R2 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R3 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R4 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R5 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R6 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R7 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R8 2.92100 0.00300 -0.00102 0.01550 0.01447 2.93547 R9 2.05166 -0.00064 -0.00013 -0.00021 -0.00034 2.05132 R10 2.05532 -0.00067 0.00000 0.00001 0.00001 2.05533 R11 2.85575 -0.00005 -0.00563 -0.00334 -0.00898 2.84678 R12 2.03523 -0.00066 0.00149 -0.00175 -0.00027 2.03496 R13 2.48890 -0.00177 0.00687 -0.00909 -0.00222 2.48669 R14 2.02885 -0.00010 0.00035 0.00015 0.00051 2.02935 R15 2.03224 -0.00050 0.00055 -0.00110 -0.00055 2.03169 A1 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 A2 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A3 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A4 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A5 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A6 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A7 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A8 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 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 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A12 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A13 1.89895 0.00077 0.00139 0.00805 0.00946 1.90841 A14 1.90010 -0.00031 0.00193 -0.00587 -0.00396 1.89614 A15 1.97081 -0.00047 -0.00498 0.00198 -0.00301 1.96780 A16 1.86946 0.00018 -0.00524 0.00329 -0.00194 1.86752 A17 1.90782 -0.00039 0.00734 -0.00657 0.00077 1.90859 A18 1.91393 0.00026 -0.00052 -0.00071 -0.00125 1.91268 A19 2.02376 0.00079 -0.00662 0.00132 -0.00531 2.01845 A20 2.17803 -0.00067 0.00567 0.00170 0.00737 2.18540 A21 2.08140 -0.00011 0.00098 -0.00303 -0.00206 2.07934 A22 2.12906 -0.00042 0.00284 -0.00101 0.00181 2.13088 A23 2.13339 -0.00082 0.00363 -0.00420 -0.00058 2.13281 A24 2.02072 0.00125 -0.00647 0.00526 -0.00122 2.01950 D1 3.12834 0.00038 -0.00280 0.01769 0.01488 -3.13997 D2 -0.01501 0.00031 0.00354 0.01193 0.01548 0.00047 D3 -0.00785 0.00013 0.00157 0.00704 0.00860 0.00075 D4 3.13199 0.00007 0.00791 0.00128 0.00920 3.14118 D5 0.20743 -0.00059 -0.11145 -0.15341 -0.26485 -0.05742 D6 -1.83716 -0.00072 -0.10909 -0.15316 -0.26223 -2.09939 D7 2.32382 -0.00020 -0.10778 -0.14647 -0.25426 2.06956 D8 -2.93586 -0.00065 -0.10526 -0.15901 -0.26427 3.08305 D9 1.30273 -0.00079 -0.10289 -0.15876 -0.26165 1.04108 D10 -0.81947 -0.00026 -0.10159 -0.15207 -0.25368 -1.07315 D11 -2.87044 -0.00039 0.06316 -0.06877 -0.00561 -2.87605 D12 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D13 1.29133 -0.00013 0.05612 -0.06741 -0.01128 1.28005 D14 -0.74903 -0.00065 0.07019 -0.07013 0.00007 -0.74896 D15 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D16 -2.87044 -0.00039 0.06316 -0.06877 -0.00561 -2.87605 D17 1.28275 -0.00018 0.06577 -0.06500 0.00077 1.28352 D18 -2.96866 0.00028 0.06136 -0.05988 0.00147 -2.96719 D19 -0.83866 0.00008 0.05874 -0.06364 -0.00491 -0.84357 D20 -0.81947 -0.00026 -0.10159 -0.15207 -0.25368 -1.07315 D21 2.32382 -0.00020 -0.10778 -0.14647 -0.25426 2.06956 D22 -2.93586 -0.00065 -0.10526 -0.15901 -0.26427 3.08305 D23 0.20743 -0.00059 -0.11145 -0.15341 -0.26485 -0.05742 D24 1.30273 -0.00079 -0.10289 -0.15876 -0.26165 1.04108 D25 -1.83716 -0.00072 -0.10909 -0.15316 -0.26223 -2.09939 D26 3.13199 0.00007 0.00791 0.00128 0.00920 3.14118 D27 -0.01501 0.00031 0.00354 0.01193 0.01548 0.00047 D28 -0.00785 0.00013 0.00157 0.00704 0.00860 0.00075 D29 3.12834 0.00038 -0.00280 0.01769 0.01488 -3.13997 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.626466 0.001800 NO RMS Displacement 0.157548 0.001200 NO Predicted change in Energy=-1.332063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035564 0.142240 0.090172 2 1 0 -0.075203 0.520257 1.095867 3 1 0 0.944417 0.074475 -0.343738 4 6 0 -1.117616 -0.215682 -0.567584 5 1 0 -1.020561 -0.589433 -1.572822 6 6 0 -2.522947 -0.150837 -0.028855 7 1 0 -2.497216 0.181417 1.004239 8 1 0 -2.960938 -1.146377 -0.031913 9 6 0 -3.438417 0.796892 -0.851492 10 1 0 -4.335625 1.014998 -0.280717 11 1 0 -2.918374 1.740613 -0.999444 12 6 0 -3.825024 0.218386 -2.187626 13 1 0 -3.009763 0.015985 -2.861419 14 6 0 -5.055228 -0.045974 -2.572723 15 1 0 -5.274081 -0.458882 -3.539596 16 1 0 -5.905389 0.137940 -1.940827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075123 0.000000 3 H 1.073887 1.819563 0.000000 4 C 1.315898 2.096497 2.094345 0.000000 5 H 2.066667 3.040890 2.410925 1.076853 0.000000 6 C 2.507416 2.776116 3.488916 1.506449 2.198492 7 H 2.626173 2.447316 3.697745 2.128758 3.068544 8 H 3.198944 3.518099 4.103597 2.133300 2.539616 9 C 3.590920 3.896145 4.470899 2.547945 2.878930 10 H 4.403384 4.504547 5.363525 3.457231 3.902997 11 H 3.471693 3.736739 4.257596 2.693756 3.059342 12 C 4.422009 4.993357 5.115486 3.184809 2.982544 13 H 4.192098 4.952378 4.688036 2.982544 2.446209 14 C 5.685372 6.211265 6.401455 4.422009 4.192098 15 H 6.401455 7.033816 7.011968 5.115486 4.688036 16 H 6.211265 6.584736 7.033816 4.993357 4.952378 6 7 8 9 10 6 C 0.000000 7 H 1.085513 0.000000 8 H 1.087632 1.746907 0.000000 9 C 1.553386 2.169886 2.162403 0.000000 10 H 2.169886 2.392847 2.573560 1.085513 0.000000 11 H 2.162403 2.573560 3.045100 1.087632 1.746907 12 C 2.547945 3.457231 2.693756 1.506449 2.128758 13 H 2.878930 3.902997 3.059342 2.198492 3.068544 14 C 3.590920 4.403384 3.471693 2.507416 2.626173 15 H 4.470899 5.363525 4.257596 3.488916 3.697745 16 H 3.896145 4.504547 3.736739 2.776116 2.447316 11 12 13 14 15 11 H 0.000000 12 C 2.133300 0.000000 13 H 2.539616 1.076853 0.000000 14 C 3.198944 1.315898 2.066667 0.000000 15 H 4.103597 2.094345 2.410925 1.073887 0.000000 16 H 3.518099 2.096497 3.040890 1.075123 1.819563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.611796 2.776071 -0.282176 2 1 0 0.624438 3.232609 0.691119 3 1 0 0.599951 3.454270 -1.114726 4 6 0 0.611796 1.470190 -0.444230 5 1 0 0.600254 1.065683 -1.442155 6 6 0 0.628323 0.456576 0.670087 7 1 0 0.698957 0.971024 1.623340 8 1 0 1.513074 -0.169607 0.580335 9 6 0 -0.628323 -0.456576 0.670087 10 1 0 -0.698957 -0.971024 1.623340 11 1 0 -1.513074 0.169607 0.580335 12 6 0 -0.611796 -1.470190 -0.444230 13 1 0 -0.600254 -1.065683 -1.442155 14 6 0 -0.611796 -2.776071 -0.282176 15 1 0 -0.599951 -3.454270 -1.114726 16 1 0 -0.624438 -3.232609 0.691119 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5918157 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 215.2332109534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.690919438 A.U. after 12 cycles Convg = 0.8023D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000830733 0.001186080 0.001586578 2 1 -0.000989432 -0.000350108 -0.000086516 3 1 -0.000717729 -0.000198334 -0.000786116 4 6 0.001105049 -0.001160376 -0.003510930 5 1 0.000286849 -0.000134275 0.000356022 6 6 -0.001180813 -0.002171234 0.003893689 7 1 0.000205718 0.001198759 -0.000864180 8 1 -0.000174040 0.001236970 -0.000798163 9 6 -0.001734234 0.004012165 0.001471175 10 1 0.000228520 -0.001472991 0.000065009 11 1 0.000388721 -0.001372546 0.000403063 12 6 0.002363208 -0.001029921 -0.002872063 13 1 -0.000405354 0.000209114 -0.000137925 14 6 -0.002016819 -0.000437035 0.000596300 15 1 0.001074733 -0.000027124 0.000129084 16 1 0.000734891 0.000510858 0.000554974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004012165 RMS 0.001409934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002204919 RMS 0.000748609 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.84D-01 RLast= 9.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00134 0.00237 0.00416 0.01252 0.01299 Eigenvalues --- 0.02654 0.02681 0.02681 0.02708 0.03920 Eigenvalues --- 0.04163 0.05305 0.05466 0.09224 0.09654 Eigenvalues --- 0.12789 0.13397 0.14946 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21101 0.21958 Eigenvalues --- 0.22000 0.25283 0.27889 0.28519 0.34048 Eigenvalues --- 0.36709 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37257 0.39154 Eigenvalues --- 0.53930 0.689411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.99674030D-04. Quartic linear search produced a step of 0.22577. Iteration 1 RMS(Cart)= 0.08202342 RMS(Int)= 0.00260877 Iteration 2 RMS(Cart)= 0.00501430 RMS(Int)= 0.00001501 Iteration 3 RMS(Cart)= 0.00001106 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 R2 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R3 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R4 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R5 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R6 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R7 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R8 2.93547 -0.00024 0.00327 0.00229 0.00556 2.94103 R9 2.05132 -0.00045 -0.00008 -0.00115 -0.00122 2.05010 R10 2.05533 -0.00106 0.00000 -0.00279 -0.00279 2.05254 R11 2.84678 0.00138 -0.00203 0.00623 0.00420 2.85098 R12 2.03496 -0.00026 -0.00006 -0.00160 -0.00166 2.03329 R13 2.48669 -0.00019 -0.00050 0.00037 -0.00013 2.48656 R14 2.02935 -0.00032 0.00011 -0.00078 -0.00066 2.02869 R15 2.03169 -0.00017 -0.00012 -0.00046 -0.00059 2.03110 A1 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 A2 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A3 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A4 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A5 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A6 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A7 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A8 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 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 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A12 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A13 1.90841 -0.00041 0.00214 -0.00798 -0.00585 1.90255 A14 1.89614 -0.00013 -0.00089 -0.00427 -0.00516 1.89097 A15 1.96780 -0.00108 -0.00068 -0.00156 -0.00225 1.96555 A16 1.86752 0.00055 -0.00044 0.01113 0.01068 1.87820 A17 1.90859 0.00073 0.00017 -0.00074 -0.00059 1.90800 A18 1.91268 0.00041 -0.00028 0.00409 0.00380 1.91648 A19 2.01845 0.00139 -0.00120 0.00783 0.00660 2.02505 A20 2.18540 -0.00220 0.00166 -0.00998 -0.00836 2.17704 A21 2.07934 0.00081 -0.00047 0.00217 0.00166 2.08100 A22 2.13088 -0.00069 0.00041 -0.00397 -0.00356 2.12731 A23 2.13281 -0.00069 -0.00013 -0.00456 -0.00469 2.12812 A24 2.01950 0.00138 -0.00028 0.00853 0.00826 2.02775 D1 -3.13997 0.00012 0.00336 -0.00259 0.00078 -3.13919 D2 0.00047 0.00023 0.00349 0.01395 0.01743 0.01790 D3 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 D4 3.14118 0.00020 0.00208 0.01586 0.01792 -3.12408 D5 -0.05742 0.00047 -0.05980 -0.04006 -0.09986 -0.15728 D6 -2.09939 -0.00086 -0.05921 -0.05543 -0.11465 -2.21404 D7 2.06956 -0.00026 -0.05741 -0.05182 -0.10923 1.96033 D8 3.08305 0.00058 -0.05967 -0.02404 -0.08369 2.99936 D9 1.04108 -0.00075 -0.05907 -0.03940 -0.09848 0.94260 D10 -1.07315 -0.00015 -0.05727 -0.03580 -0.09306 -1.16621 D11 -2.87605 -0.00057 -0.00127 -0.06557 -0.06684 -2.94288 D12 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D13 1.28005 -0.00049 -0.00255 -0.05790 -0.06045 1.21960 D14 -0.74896 -0.00066 0.00002 -0.07325 -0.07322 -0.82218 D15 1.28352 -0.00030 0.00017 -0.06675 -0.06657 1.21695 D16 -2.87605 -0.00057 -0.00127 -0.06557 -0.06684 -2.94288 D17 1.28352 -0.00030 0.00017 -0.06675 -0.06657 1.21695 D18 -2.96719 0.00006 0.00033 -0.06024 -0.05992 -3.02712 D19 -0.84357 -0.00021 -0.00111 -0.05907 -0.06019 -0.90376 D20 -1.07315 -0.00015 -0.05727 -0.03580 -0.09306 -1.16621 D21 2.06956 -0.00026 -0.05741 -0.05182 -0.10923 1.96033 D22 3.08305 0.00058 -0.05967 -0.02404 -0.08369 2.99936 D23 -0.05742 0.00047 -0.05980 -0.04006 -0.09986 -0.15728 D24 1.04108 -0.00075 -0.05907 -0.03940 -0.09848 0.94260 D25 -2.09939 -0.00086 -0.05921 -0.05543 -0.11465 -2.21404 D26 3.14118 0.00020 0.00208 0.01586 0.01792 -3.12408 D27 0.00047 0.00023 0.00349 0.01395 0.01743 0.01790 D28 0.00075 0.00008 0.00194 -0.00069 0.00127 0.00201 D29 -3.13997 0.00012 0.00336 -0.00259 0.00078 -3.13919 Item Value Threshold Converged? Maximum Force 0.002205 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.302484 0.001800 NO RMS Displacement 0.083564 0.001200 NO Predicted change in Energy=-3.526033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064514 0.148402 0.039191 2 1 0 -0.098243 0.614558 1.007067 3 1 0 0.907287 0.052589 -0.406793 4 6 0 -1.151855 -0.280878 -0.564807 5 1 0 -1.067536 -0.743253 -1.532701 6 6 0 -2.548932 -0.160032 -0.008336 7 1 0 -2.497468 0.183866 1.019292 8 1 0 -3.029387 -1.134140 -0.005241 9 6 0 -3.436645 0.821378 -0.827449 10 1 0 -4.347702 1.020336 -0.273080 11 1 0 -2.902271 1.761435 -0.929776 12 6 0 -3.790023 0.283100 -2.191806 13 1 0 -2.972680 0.176052 -2.883334 14 6 0 -5.000793 -0.068231 -2.568644 15 1 0 -5.198196 -0.461471 -3.547865 16 1 0 -5.848568 0.022307 -1.914196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073536 1.823705 0.000000 4 C 1.315829 2.093488 2.091945 0.000000 5 H 2.066869 3.038683 2.408518 1.075973 0.000000 6 C 2.503942 2.763495 3.485603 1.508671 2.204171 7 H 2.623189 2.437606 3.693685 2.129797 3.068701 8 H 3.230691 3.560101 4.131219 2.136890 2.516900 9 C 3.546157 3.814859 4.431448 2.550336 2.925428 10 H 4.382177 4.456605 5.345028 3.462903 3.931460 11 H 3.404943 3.595728 4.207897 2.714443 3.162789 12 C 4.344526 4.896109 5.030320 3.150417 2.983246 13 H 4.123027 4.856943 4.604633 2.983246 2.509763 14 C 5.587002 6.106301 6.292345 4.344526 4.123027 15 H 6.292345 6.922049 6.885311 5.030320 4.604633 16 H 6.106301 6.476942 6.922049 4.896109 4.856943 6 7 8 9 10 6 C 0.000000 7 H 1.084866 0.000000 8 H 1.086155 1.752070 0.000000 9 C 1.556325 2.167702 2.160078 0.000000 10 H 2.167702 2.406921 2.539971 1.084866 0.000000 11 H 2.160078 2.539971 3.042248 1.086155 1.752070 12 C 2.550336 3.462903 2.714443 1.508671 2.129797 13 H 2.925428 3.931460 3.162789 2.204171 3.068701 14 C 3.546157 4.382177 3.404943 2.503942 2.623189 15 H 4.431448 5.345028 4.207897 3.485603 3.693685 16 H 3.814859 4.456605 3.595728 2.763495 2.437606 11 12 13 14 15 11 H 0.000000 12 C 2.136890 0.000000 13 H 2.516900 1.075973 0.000000 14 C 3.230691 1.315829 2.066869 0.000000 15 H 4.131219 2.091945 2.408518 1.073536 0.000000 16 H 3.560101 2.093488 3.038683 1.074812 1.823705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506603 2.747181 -0.309568 2 1 0 0.410880 3.212300 0.654653 3 1 0 0.496789 3.406623 -1.156633 4 6 0 0.629270 1.444057 -0.444581 5 1 0 0.724481 1.024624 -1.430850 6 6 0 0.629270 0.457774 0.697056 7 1 0 0.673885 0.997094 1.637310 8 1 0 1.511202 -0.173454 0.638078 9 6 0 -0.629270 -0.457774 0.697056 10 1 0 -0.673885 -0.997094 1.637310 11 1 0 -1.511202 0.173454 0.638078 12 6 0 -0.629270 -1.444057 -0.444581 13 1 0 -0.724481 -1.024624 -1.430850 14 6 0 -0.506603 -2.747181 -0.309568 15 1 0 -0.496789 -3.406623 -1.156633 16 1 0 -0.410880 -3.212300 0.654653 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7986666 1.5934655 1.5059949 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7627729802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.691343944 A.U. after 11 cycles Convg = 0.8060D-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 0.000464473 0.000638314 0.000846850 2 1 -0.000160487 -0.000092512 0.000040452 3 1 -0.000145077 -0.000207723 -0.000037524 4 6 -0.000261441 0.000128821 -0.002262136 5 1 -0.000227422 -0.000332168 -0.000017220 6 6 -0.000829262 -0.001208456 0.001139795 7 1 0.000022495 0.000629048 -0.000346227 8 1 -0.000046738 0.000528929 -0.000035944 9 6 -0.000074964 0.001779498 0.000524346 10 1 0.000087174 -0.000698307 0.000144393 11 1 -0.000084739 -0.000445898 0.000277915 12 6 0.001857981 -0.001137078 -0.000676141 13 1 0.000233290 0.000328462 0.000006420 14 6 -0.001090136 -0.000243191 0.000304623 15 1 0.000168130 0.000193165 -0.000004903 16 1 0.000086724 0.000139095 0.000095302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262136 RMS 0.000678630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409717 RMS 0.000446169 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.20D+00 RLast= 4.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00139 0.00237 0.00335 0.01250 0.01371 Eigenvalues --- 0.02646 0.02681 0.02681 0.02748 0.03961 Eigenvalues --- 0.04189 0.05151 0.05337 0.09166 0.09324 Eigenvalues --- 0.12758 0.13363 0.14253 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16134 0.19851 0.21981 Eigenvalues --- 0.22000 0.25105 0.27782 0.28519 0.34215 Eigenvalues --- 0.36654 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37250 0.39247 Eigenvalues --- 0.53930 0.695151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82066167D-04. Quartic linear search produced a step of 0.58207. Iteration 1 RMS(Cart)= 0.07745067 RMS(Int)= 0.00181295 Iteration 2 RMS(Cart)= 0.00255608 RMS(Int)= 0.00001598 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00001595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 R2 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R3 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R4 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R5 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R6 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R7 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R8 2.94103 -0.00108 0.00323 -0.00089 0.00235 2.94338 R9 2.05010 -0.00013 -0.00071 0.00007 -0.00064 2.04946 R10 2.05254 -0.00045 -0.00163 -0.00047 -0.00209 2.05044 R11 2.85098 0.00021 0.00244 0.00061 0.00306 2.85403 R12 2.03329 0.00014 -0.00097 -0.00034 -0.00131 2.03199 R13 2.48656 0.00063 -0.00008 0.00151 0.00144 2.48799 R14 2.02869 -0.00010 -0.00039 0.00010 -0.00029 2.02840 R15 2.03110 0.00000 -0.00034 0.00005 -0.00029 2.03081 A1 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 A2 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A3 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A4 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A5 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A6 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A7 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A8 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 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 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A12 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A13 1.90255 -0.00004 -0.00341 -0.00202 -0.00545 1.89711 A14 1.89097 0.00033 -0.00301 0.00096 -0.00204 1.88893 A15 1.96555 -0.00141 -0.00131 -0.00123 -0.00256 1.96299 A16 1.87820 0.00004 0.00622 0.00131 0.00751 1.88571 A17 1.90800 0.00079 -0.00034 -0.00142 -0.00180 1.90620 A18 1.91648 0.00034 0.00221 0.00251 0.00471 1.92119 A19 2.02505 0.00019 0.00384 -0.00072 0.00308 2.02813 A20 2.17704 -0.00092 -0.00486 -0.00200 -0.00690 2.17014 A21 2.08100 0.00073 0.00097 0.00298 0.00391 2.08491 A22 2.12731 -0.00013 -0.00207 0.00081 -0.00127 2.12604 A23 2.12812 -0.00011 -0.00273 0.00003 -0.00271 2.12541 A24 2.02775 0.00024 0.00481 -0.00084 0.00395 2.03170 D1 -3.13919 0.00016 0.00045 0.01199 0.01246 -3.12673 D2 0.01790 -0.00002 0.01015 -0.00883 0.00131 0.01921 D3 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 D4 -3.12408 -0.00022 0.01043 -0.01779 -0.00737 -3.13145 D5 -0.15728 0.00045 -0.05812 0.01724 -0.04088 -0.19816 D6 -2.21404 -0.00027 -0.06673 0.01502 -0.05173 -2.26577 D7 1.96033 0.00001 -0.06358 0.01286 -0.05072 1.90961 D8 2.99936 0.00027 -0.04871 -0.00301 -0.05171 2.94766 D9 0.94260 -0.00045 -0.05732 -0.00523 -0.06255 0.88005 D10 -1.16621 -0.00017 -0.05417 -0.00739 -0.06154 -1.22776 D11 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D12 -0.90376 -0.00023 -0.03503 -0.05357 -0.08861 -0.99237 D13 1.21960 -0.00048 -0.03519 -0.05053 -0.08573 1.13387 D14 -0.82218 -0.00040 -0.04262 -0.05857 -0.10117 -0.92334 D15 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D16 -2.94288 -0.00044 -0.03890 -0.05455 -0.09345 -3.03633 D17 1.21695 -0.00019 -0.03875 -0.05759 -0.09633 1.12062 D18 -3.02712 0.00002 -0.03488 -0.05661 -0.09149 -3.11861 D19 -0.90376 -0.00023 -0.03503 -0.05357 -0.08861 -0.99237 D20 -1.16621 -0.00017 -0.05417 -0.00739 -0.06154 -1.22776 D21 1.96033 0.00001 -0.06358 0.01286 -0.05072 1.90961 D22 2.99936 0.00027 -0.04871 -0.00301 -0.05171 2.94766 D23 -0.15728 0.00045 -0.05812 0.01724 -0.04088 -0.19816 D24 0.94260 -0.00045 -0.05732 -0.00523 -0.06255 0.88005 D25 -2.21404 -0.00027 -0.06673 0.01502 -0.05173 -2.26577 D26 -3.12408 -0.00022 0.01043 -0.01779 -0.00737 -3.13145 D27 0.01790 -0.00002 0.01015 -0.00883 0.00131 0.01921 D28 0.00201 -0.00004 0.00074 0.00303 0.00378 0.00579 D29 -3.13919 0.00016 0.00045 0.01199 0.01246 -3.12673 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.243469 0.001800 NO RMS Displacement 0.078254 0.001200 NO Predicted change in Energy=-1.710936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085538 0.143212 -0.022776 2 1 0 -0.095416 0.671708 0.912896 3 1 0 0.874016 0.007424 -0.484262 4 6 0 -1.190047 -0.321322 -0.568375 5 1 0 -1.135323 -0.856865 -1.499198 6 6 0 -2.569114 -0.152460 0.023767 7 1 0 -2.478836 0.220485 1.038144 8 1 0 -3.077942 -1.110049 0.061803 9 6 0 -3.451585 0.835986 -0.794913 10 1 0 -4.382710 0.994059 -0.261792 11 1 0 -2.931928 1.786737 -0.852879 12 6 0 -3.754373 0.325150 -2.183559 13 1 0 -2.929004 0.304890 -2.872462 14 6 0 -4.939527 -0.088455 -2.580739 15 1 0 -5.107328 -0.452680 -3.576397 16 1 0 -5.792871 -0.071803 -1.927735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074657 0.000000 3 H 1.073384 1.825684 0.000000 4 C 1.316590 2.092484 2.091771 0.000000 5 H 2.069305 3.039102 2.411334 1.075282 0.000000 6 C 2.501547 2.754812 3.484078 1.510289 2.207117 7 H 2.619044 2.428988 3.688459 2.129656 3.066564 8 H 3.245350 3.576938 4.143055 2.140879 2.504914 9 C 3.522272 3.769280 4.415183 2.550536 2.954121 10 H 4.387112 4.456983 5.353140 3.466601 3.937336 11 H 3.390012 3.522365 4.217469 2.749365 3.261005 12 C 4.261741 4.805841 4.940703 3.098792 2.953800 13 H 4.028915 4.742649 4.500550 2.953800 2.540241 14 C 5.491634 6.020693 6.180751 4.261741 4.028915 15 H 6.180751 6.821823 6.749035 4.940703 4.500550 16 H 6.020693 6.409602 6.821823 4.805841 4.742649 6 7 8 9 10 6 C 0.000000 7 H 1.084527 0.000000 8 H 1.085049 1.755702 0.000000 9 C 1.557567 2.164528 2.158848 0.000000 10 H 2.164528 2.431664 2.496879 1.084527 0.000000 11 H 2.158848 2.496879 3.041272 1.085049 1.755702 12 C 2.550536 3.466601 2.749365 1.510289 2.129656 13 H 2.954121 3.937336 3.261005 2.207117 3.066564 14 C 3.522272 4.387112 3.390012 2.501547 2.619044 15 H 4.415183 5.353140 4.217469 3.484078 3.688459 16 H 3.769280 4.456983 3.522365 2.754812 2.428988 11 12 13 14 15 11 H 0.000000 12 C 2.140879 0.000000 13 H 2.504914 1.075282 0.000000 14 C 3.245350 1.316590 2.069305 0.000000 15 H 4.143055 2.091771 2.411334 1.073384 0.000000 16 H 3.576938 2.092484 3.039102 1.074657 1.825684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399031 2.716668 -0.352974 2 1 0 0.219227 3.197294 0.591249 3 1 0 0.399448 3.350792 -1.219022 4 6 0 0.616999 1.421246 -0.441186 5 1 0 0.806443 0.981252 -1.403864 6 6 0 0.616999 0.475201 0.736087 7 1 0 0.613202 1.049872 1.655836 8 1 0 1.514707 -0.134151 0.724242 9 6 0 -0.616999 -0.475201 0.736087 10 1 0 -0.613202 -1.049872 1.655836 11 1 0 -1.514707 0.134151 0.724242 12 6 0 -0.616999 -1.421246 -0.441186 13 1 0 -0.806443 -0.981252 -1.403864 14 6 0 -0.399031 -2.716668 -0.352974 15 1 0 -0.399448 -3.350792 -1.219022 16 1 0 -0.219227 -3.197294 0.591249 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0815889 1.6426179 1.5437574 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2657146650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.691506406 A.U. after 12 cycles Convg = 0.2652D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350735 -0.000447347 -0.000024899 2 1 0.000202845 0.000263692 -0.000060021 3 1 0.000071376 0.000197560 0.000081486 4 6 -0.000158693 -0.000297312 0.000265205 5 1 -0.000302536 0.000087092 -0.000490356 6 6 -0.000237322 0.000962746 -0.000617533 7 1 -0.000334287 -0.000064536 0.000135951 8 1 0.000270391 -0.000140465 0.000061657 9 6 0.000359008 -0.001039593 0.000393583 10 1 0.000107063 0.000208034 0.000282232 11 1 -0.000167746 0.000075642 -0.000250565 12 6 -0.000033127 0.000418451 0.000087821 13 1 0.000530253 -0.000230901 0.000071265 14 6 0.000341374 0.000453258 0.000042126 15 1 -0.000156357 -0.000143892 0.000074913 16 1 -0.000141507 -0.000302429 -0.000052866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039593 RMS 0.000329638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001172485 RMS 0.000299336 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 9.50D-01 RLast= 3.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00149 0.00237 0.00284 0.01250 0.01526 Eigenvalues --- 0.02676 0.02681 0.02682 0.02903 0.03996 Eigenvalues --- 0.04370 0.05143 0.05362 0.09117 0.09396 Eigenvalues --- 0.12731 0.13308 0.14627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16109 0.19761 0.21995 Eigenvalues --- 0.22000 0.24876 0.27775 0.28519 0.33360 Eigenvalues --- 0.36693 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37250 0.38683 Eigenvalues --- 0.53930 0.693221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47455460D-05. Quartic linear search produced a step of -0.00845. Iteration 1 RMS(Cart)= 0.02198011 RMS(Int)= 0.00010332 Iteration 2 RMS(Cart)= 0.00016952 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 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 R2 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R3 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R4 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R5 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R6 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R7 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R8 2.94338 -0.00117 -0.00002 -0.00218 -0.00220 2.94118 R9 2.04946 0.00008 0.00001 0.00033 0.00034 2.04980 R10 2.05044 0.00000 0.00002 0.00004 0.00006 2.05050 R11 2.85403 -0.00038 -0.00003 -0.00078 -0.00080 2.85323 R12 2.03199 0.00037 0.00001 0.00048 0.00049 2.03248 R13 2.48799 -0.00006 -0.00001 -0.00069 -0.00071 2.48729 R14 2.02840 0.00000 0.00000 0.00006 0.00007 2.02847 R15 2.03081 0.00008 0.00000 0.00015 0.00016 2.03096 A1 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 A2 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A3 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A4 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A5 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A6 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A7 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A8 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 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 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A12 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A13 1.89711 0.00009 0.00005 0.00102 0.00107 1.89817 A14 1.88893 0.00044 0.00002 0.00034 0.00035 1.88929 A15 1.96299 -0.00078 0.00002 -0.00105 -0.00104 1.96196 A16 1.88571 -0.00019 -0.00006 -0.00047 -0.00053 1.88518 A17 1.90620 0.00061 0.00002 0.00309 0.00311 1.90931 A18 1.92119 -0.00015 -0.00004 -0.00290 -0.00294 1.91825 A19 2.02813 -0.00038 -0.00003 -0.00173 -0.00178 2.02635 A20 2.17014 0.00018 0.00006 0.00048 0.00052 2.17066 A21 2.08491 0.00020 -0.00003 0.00119 0.00113 2.08604 A22 2.12604 0.00010 0.00001 0.00076 0.00075 2.12679 A23 2.12541 0.00019 0.00002 0.00079 0.00079 2.12620 A24 2.03170 -0.00029 -0.00003 -0.00147 -0.00151 2.03019 D1 -3.12673 -0.00029 -0.00011 -0.01357 -0.01368 -3.14041 D2 0.01921 -0.00011 -0.00001 0.00068 0.00067 0.01989 D3 0.00579 0.00001 -0.00003 -0.00314 -0.00317 0.00262 D4 -3.13145 0.00020 0.00006 0.01112 0.01118 -3.12026 D5 -0.19816 -0.00005 0.00035 -0.00655 -0.00620 -0.20436 D6 -2.26577 -0.00010 0.00044 -0.00612 -0.00568 -2.27145 D7 1.90961 -0.00003 0.00043 -0.00382 -0.00339 1.90622 D8 2.94766 0.00013 0.00044 0.00727 0.00771 2.95536 D9 0.88005 0.00008 0.00053 0.00770 0.00823 0.88828 D10 -1.22776 0.00015 0.00052 0.01001 0.01052 -1.21724 D11 -3.03633 -0.00022 0.00079 -0.02577 -0.02498 -3.06131 D12 -0.99237 -0.00015 0.00075 -0.02559 -0.02484 -1.01721 D13 1.13387 -0.00054 0.00072 -0.02969 -0.02896 1.10491 D14 -0.92334 0.00011 0.00085 -0.02186 -0.02100 -0.94435 D15 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D16 -3.03633 -0.00022 0.00079 -0.02577 -0.02498 -3.06131 D17 1.12062 0.00017 0.00081 -0.02167 -0.02086 1.09976 D18 -3.11861 0.00024 0.00077 -0.02149 -0.02071 -3.13932 D19 -0.99237 -0.00015 0.00075 -0.02559 -0.02484 -1.01721 D20 -1.22776 0.00015 0.00052 0.01001 0.01052 -1.21724 D21 1.90961 -0.00003 0.00043 -0.00382 -0.00339 1.90622 D22 2.94766 0.00013 0.00044 0.00727 0.00771 2.95536 D23 -0.19816 -0.00005 0.00035 -0.00655 -0.00620 -0.20436 D24 0.88005 0.00008 0.00053 0.00770 0.00823 0.88828 D25 -2.26577 -0.00010 0.00044 -0.00612 -0.00568 -2.27145 D26 -3.13145 0.00020 0.00006 0.01112 0.01118 -3.12026 D27 0.01921 -0.00011 -0.00001 0.00068 0.00067 0.01989 D28 0.00579 0.00001 -0.00003 -0.00314 -0.00317 0.00262 D29 -3.12673 -0.00029 -0.00011 -0.01357 -0.01368 -3.14041 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.064709 0.001800 NO RMS Displacement 0.022005 0.001200 NO Predicted change in Energy=-2.752863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091416 0.136048 -0.041392 2 1 0 -0.087349 0.674990 0.888441 3 1 0 0.861396 -0.000643 -0.516466 4 6 0 -1.203864 -0.329220 -0.569038 5 1 0 -1.164939 -0.864549 -1.501076 6 6 0 -2.575309 -0.147195 0.035692 7 1 0 -2.475569 0.231132 1.047377 8 1 0 -3.087700 -1.102470 0.083686 9 6 0 -3.458540 0.839027 -0.782637 10 1 0 -4.394523 0.988809 -0.255297 11 1 0 -2.945078 1.793625 -0.832602 12 6 0 -3.743736 0.335056 -2.177044 13 1 0 -2.908292 0.318198 -2.854197 14 6 0 -4.919897 -0.089975 -2.587433 15 1 0 -5.073086 -0.458268 -3.583988 16 1 0 -5.779624 -0.088545 -1.942504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074740 0.000000 3 H 1.073419 1.824928 0.000000 4 C 1.316216 2.092674 2.091895 0.000000 5 H 2.069861 3.039930 2.412846 1.075541 0.000000 6 C 2.501179 2.755561 3.483863 1.509865 2.205764 7 H 2.622718 2.434310 3.692514 2.131672 3.068042 8 H 3.244578 3.578980 4.143617 2.138411 2.503015 9 C 3.518686 3.766210 4.408825 2.548330 2.946002 10 H 4.392003 4.467479 5.354616 3.466401 3.926463 11 H 3.393666 3.518515 4.220022 2.758217 3.268277 12 C 4.235571 4.783505 4.906878 3.078619 2.923384 13 H 3.984952 4.700251 4.447156 2.923384 2.503817 14 C 5.463300 6.001699 6.141680 4.235571 3.984952 15 H 6.141680 6.792972 6.696058 4.906878 4.447156 16 H 6.001699 6.403064 6.792972 4.783505 4.700251 6 7 8 9 10 6 C 0.000000 7 H 1.084706 0.000000 8 H 1.085079 1.755534 0.000000 9 C 1.556404 2.164421 2.158112 0.000000 10 H 2.164421 2.439963 2.489205 1.084706 0.000000 11 H 2.158112 2.489205 3.040936 1.085079 1.755534 12 C 2.548330 3.466401 2.758217 1.509865 2.131672 13 H 2.946002 3.926463 3.268277 2.205764 3.068042 14 C 3.518686 4.392003 3.393666 2.501179 2.622718 15 H 4.408825 5.354616 4.220022 3.483863 3.692514 16 H 3.766210 4.467479 3.518515 2.755561 2.434310 11 12 13 14 15 11 H 0.000000 12 C 2.138411 0.000000 13 H 2.503015 1.075541 0.000000 14 C 3.244578 1.316216 2.069861 0.000000 15 H 4.143617 2.091895 2.412846 1.073419 0.000000 16 H 3.578980 2.092674 3.039930 1.074740 1.824928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376424 2.705590 -0.368630 2 1 0 0.181088 3.196407 0.567323 3 1 0 0.367617 3.327785 -1.243287 4 6 0 0.611864 1.412479 -0.438321 5 1 0 0.804047 0.959575 -1.394737 6 6 0 0.611864 0.480854 0.749858 7 1 0 0.597456 1.063673 1.664571 8 1 0 1.515769 -0.119439 0.748686 9 6 0 -0.611864 -0.480854 0.749858 10 1 0 -0.597456 -1.063673 1.664571 11 1 0 -1.515769 0.119439 0.748686 12 6 0 -0.611864 -1.412479 -0.438321 13 1 0 -0.804047 -0.959575 -1.394737 14 6 0 -0.376424 -2.705590 -0.368630 15 1 0 -0.367617 -3.327785 -1.243287 16 1 0 -0.181088 -3.196407 0.567323 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8949725 1.6593712 1.5549650 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4965730737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.691520440 A.U. after 9 cycles Convg = 0.6633D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175980 0.000284656 -0.000078338 2 1 0.000105478 -0.000122545 0.000101879 3 1 0.000061670 -0.000154628 0.000156844 4 6 -0.000315307 0.000696215 -0.000399381 5 1 -0.000053131 -0.000345368 0.000105781 6 6 -0.000285198 0.000013793 -0.000242124 7 1 -0.000164800 -0.000090592 -0.000045192 8 1 0.000012592 -0.000107640 0.000089440 9 6 0.000348591 -0.000053828 0.000125454 10 1 0.000154596 0.000097036 0.000063972 11 1 -0.000047710 0.000129818 -0.000024809 12 6 0.000306964 -0.000690946 0.000414735 13 1 0.000040719 0.000353207 -0.000082938 14 6 -0.000117314 -0.000321705 -0.000029632 15 1 -0.000115718 0.000188761 -0.000057374 16 1 -0.000107413 0.000123767 -0.000098318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696215 RMS 0.000231049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536336 RMS 0.000148000 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 5.10D-01 RLast= 8.01D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00237 0.00318 0.01252 0.01800 Eigenvalues --- 0.02670 0.02681 0.02681 0.03594 0.04001 Eigenvalues --- 0.04600 0.05275 0.05361 0.09111 0.09388 Eigenvalues --- 0.12725 0.12994 0.14619 0.15913 0.15998 Eigenvalues --- 0.16000 0.16000 0.16031 0.19758 0.21993 Eigenvalues --- 0.22000 0.24236 0.27721 0.28519 0.30057 Eigenvalues --- 0.36679 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37246 0.37302 0.37632 Eigenvalues --- 0.53930 0.692881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04246027D-05. Quartic linear search produced a step of -0.32767. Iteration 1 RMS(Cart)= 0.00287254 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 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 R2 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R3 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R4 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R5 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R6 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R7 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R8 2.94118 -0.00054 0.00072 -0.00228 -0.00156 2.93962 R9 2.04980 -0.00009 -0.00011 -0.00004 -0.00015 2.04965 R10 2.05050 0.00009 -0.00002 0.00014 0.00012 2.05062 R11 2.85323 -0.00002 0.00026 -0.00035 -0.00009 2.85314 R12 2.03248 0.00008 -0.00016 0.00037 0.00021 2.03269 R13 2.48729 0.00036 0.00023 0.00010 0.00033 2.48761 R14 2.02847 0.00001 -0.00002 0.00002 0.00000 2.02847 R15 2.03096 0.00003 -0.00005 0.00011 0.00006 2.03102 A1 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 A2 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A3 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A4 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A5 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A6 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A7 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A8 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 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 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A12 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A13 1.89817 -0.00002 -0.00035 0.00018 -0.00017 1.89801 A14 1.88929 0.00015 -0.00012 0.00084 0.00072 1.89001 A15 1.96196 -0.00020 0.00034 -0.00100 -0.00066 1.96130 A16 1.88518 -0.00009 0.00017 -0.00082 -0.00064 1.88453 A17 1.90931 0.00014 -0.00102 0.00217 0.00115 1.91046 A18 1.91825 0.00002 0.00096 -0.00138 -0.00041 1.91784 A19 2.02635 -0.00017 0.00058 -0.00129 -0.00070 2.02564 A20 2.17066 0.00016 -0.00017 0.00067 0.00050 2.17115 A21 2.08604 0.00002 -0.00037 0.00068 0.00031 2.08635 A22 2.12679 0.00003 -0.00025 0.00039 0.00015 2.12694 A23 2.12620 0.00007 -0.00026 0.00058 0.00032 2.12652 A24 2.03019 -0.00010 0.00050 -0.00097 -0.00047 2.02972 D1 -3.14041 0.00027 0.00448 0.00251 0.00700 -3.13341 D2 0.01989 0.00002 -0.00022 -0.00190 -0.00212 0.01777 D3 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 D4 -3.12026 -0.00031 -0.00366 -0.00420 -0.00787 -3.12813 D5 -0.20436 0.00013 0.00203 -0.00060 0.00143 -0.20294 D6 -2.27145 0.00014 0.00186 -0.00009 0.00177 -2.26968 D7 1.90622 0.00007 0.00111 0.00047 0.00158 1.90780 D8 2.95536 -0.00012 -0.00253 -0.00490 -0.00742 2.94794 D9 0.88828 -0.00011 -0.00270 -0.00438 -0.00708 0.88120 D10 -1.21724 -0.00018 -0.00345 -0.00382 -0.00727 -1.22451 D11 -3.06131 0.00004 0.00819 -0.00398 0.00421 -3.05710 D12 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D13 1.10491 0.00001 0.00949 -0.00619 0.00331 1.10821 D14 -0.94435 0.00007 0.00688 -0.00177 0.00512 -0.93923 D15 1.09976 0.00003 0.00683 -0.00218 0.00466 1.10442 D16 -3.06131 0.00004 0.00819 -0.00398 0.00421 -3.05710 D17 1.09976 0.00003 0.00683 -0.00218 0.00466 1.10442 D18 -3.13932 0.00000 0.00679 -0.00259 0.00420 -3.13512 D19 -1.01721 0.00000 0.00814 -0.00439 0.00375 -1.01346 D20 -1.21724 -0.00018 -0.00345 -0.00382 -0.00727 -1.22451 D21 1.90622 0.00007 0.00111 0.00047 0.00158 1.90780 D22 2.95536 -0.00012 -0.00253 -0.00490 -0.00742 2.94794 D23 -0.20436 0.00013 0.00203 -0.00060 0.00143 -0.20294 D24 0.88828 -0.00011 -0.00270 -0.00438 -0.00708 0.88120 D25 -2.27145 0.00014 0.00186 -0.00009 0.00177 -2.26968 D26 -3.12026 -0.00031 -0.00366 -0.00420 -0.00787 -3.12813 D27 0.01989 0.00002 -0.00022 -0.00190 -0.00212 0.01777 D28 0.00262 -0.00006 0.00104 0.00021 0.00126 0.00387 D29 -3.14041 0.00027 0.00448 0.00251 0.00700 -3.13341 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.008268 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-9.627327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090735 0.138116 -0.040597 2 1 0 -0.087083 0.676517 0.889586 3 1 0 0.863211 -0.002978 -0.512091 4 6 0 -1.202948 -0.326540 -0.569706 5 1 0 -1.162804 -0.867003 -1.498853 6 6 0 -2.574895 -0.147127 0.034544 7 1 0 -2.477420 0.230111 1.046771 8 1 0 -3.085538 -1.103472 0.081285 9 6 0 -3.457916 0.838303 -0.783399 10 1 0 -4.392710 0.989854 -0.254622 11 1 0 -2.944226 1.792724 -0.835749 12 6 0 -3.744462 0.332257 -2.176724 13 1 0 -2.910597 0.320759 -2.856108 14 6 0 -4.921451 -0.091493 -2.586621 15 1 0 -5.076891 -0.454676 -3.584701 16 1 0 -5.781063 -0.089332 -1.941492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074770 0.000000 3 H 1.073419 1.824684 0.000000 4 C 1.316389 2.093039 2.092135 0.000000 5 H 2.070292 3.040439 2.413499 1.075651 0.000000 6 C 2.501612 2.756573 3.484274 1.509817 2.205342 7 H 2.624328 2.436739 3.693806 2.132402 3.067911 8 H 3.244263 3.579448 4.141957 2.138120 2.499933 9 C 3.518512 3.766639 4.410613 2.547038 2.947453 10 H 4.390701 4.466074 5.355064 3.465076 3.927890 11 H 3.392993 3.519370 4.222071 2.755741 3.269146 12 C 4.236798 4.785102 4.910605 3.078281 2.926208 13 H 3.988995 4.704149 4.454307 2.926208 2.511513 14 C 5.465416 6.003746 6.146042 4.236798 3.988995 15 H 6.146042 6.796839 6.702968 4.910605 4.454307 16 H 6.003746 6.404915 6.796839 4.785102 4.704149 6 7 8 9 10 6 C 0.000000 7 H 1.084626 0.000000 8 H 1.085144 1.755111 0.000000 9 C 1.555580 2.163514 2.157970 0.000000 10 H 2.163514 2.437041 2.490692 1.084626 0.000000 11 H 2.157970 2.490692 3.041196 1.085144 1.755111 12 C 2.547038 3.465076 2.755741 1.509817 2.132402 13 H 2.947453 3.927890 3.269146 2.205342 3.067911 14 C 3.518512 4.390701 3.392993 2.501612 2.624328 15 H 4.410613 5.355064 4.222071 3.484274 3.693806 16 H 3.766639 4.466074 3.519370 2.756573 2.436739 11 12 13 14 15 11 H 0.000000 12 C 2.138120 0.000000 13 H 2.499933 1.075651 0.000000 14 C 3.244263 1.316389 2.070292 0.000000 15 H 4.141957 2.092135 2.413499 1.073419 0.000000 16 H 3.579448 2.093039 3.040439 1.074770 1.824684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381392 2.705963 -0.367591 2 1 0 0.187876 3.196942 0.568690 3 1 0 0.379489 3.329930 -1.241026 4 6 0 0.612600 1.411975 -0.438444 5 1 0 0.809508 0.960011 -1.394467 6 6 0 0.612600 0.479247 0.748807 7 1 0 0.600772 1.060125 1.664696 8 1 0 1.515662 -0.122423 0.745474 9 6 0 -0.612600 -0.479247 0.748807 10 1 0 -0.600772 -1.060125 1.664696 11 1 0 -1.515662 0.122423 0.745474 12 6 0 -0.612600 -1.411975 -0.438444 13 1 0 -0.809508 -0.960011 -1.394467 14 6 0 -0.381392 -2.705963 -0.367591 15 1 0 -0.379489 -3.329930 -1.241026 16 1 0 -0.187876 -3.196942 0.568690 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9134528 1.6583771 1.5543265 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4929525126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.691529992 A.U. after 9 cycles Convg = 0.4007D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045147 -0.000034623 -0.000004838 2 1 0.000020780 0.000011357 -0.000001505 3 1 0.000016441 0.000025804 0.000001323 4 6 0.000010072 0.000001100 0.000097993 5 1 -0.000030864 0.000000202 -0.000011885 6 6 -0.000113288 0.000160404 -0.000145449 7 1 0.000016153 -0.000057500 0.000003823 8 1 0.000011993 -0.000049035 0.000027930 9 6 0.000135477 -0.000174417 0.000104613 10 1 0.000002832 0.000045511 -0.000038763 11 1 -0.000015521 0.000051263 -0.000021436 12 6 -0.000081519 0.000044021 0.000033498 13 1 0.000027053 0.000002204 0.000018897 14 6 -0.000013422 0.000014587 -0.000053549 15 1 -0.000017398 -0.000025200 0.000000438 16 1 -0.000013936 -0.000015679 -0.000011091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174417 RMS 0.000058520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097513 RMS 0.000033013 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 9.92D-01 RLast= 2.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00326 0.01253 0.01797 Eigenvalues --- 0.02675 0.02681 0.02681 0.03753 0.04003 Eigenvalues --- 0.04646 0.05189 0.05360 0.09106 0.09352 Eigenvalues --- 0.12722 0.13097 0.14210 0.15793 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19877 0.21990 Eigenvalues --- 0.22000 0.24407 0.27234 0.28519 0.30085 Eigenvalues --- 0.36639 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37248 0.37686 Eigenvalues --- 0.53930 0.685731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.33276535D-07. Quartic linear search produced a step of -0.00587. Iteration 1 RMS(Cart)= 0.00269707 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 R2 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R3 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R4 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R5 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R6 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R7 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R8 2.93962 -0.00007 0.00001 -0.00037 -0.00036 2.93926 R9 2.04965 -0.00001 0.00000 -0.00002 -0.00002 2.04962 R10 2.05062 0.00004 0.00000 0.00015 0.00015 2.05078 R11 2.85314 0.00002 0.00000 0.00002 0.00002 2.85316 R12 2.03269 0.00001 0.00000 0.00007 0.00007 2.03275 R13 2.48761 0.00007 0.00000 0.00007 0.00007 2.48768 R14 2.02847 0.00001 0.00000 0.00003 0.00003 2.02850 R15 2.03102 0.00000 0.00000 0.00002 0.00002 2.03104 A1 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 A2 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A3 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A4 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A5 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A6 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A7 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A8 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 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 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A12 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A13 1.89801 0.00003 0.00000 0.00041 0.00041 1.89842 A14 1.89001 0.00001 0.00000 0.00026 0.00026 1.89027 A15 1.96130 0.00004 0.00000 0.00021 0.00022 1.96151 A16 1.88453 -0.00002 0.00000 -0.00047 -0.00047 1.88406 A17 1.91046 -0.00004 -0.00001 -0.00020 -0.00021 1.91025 A18 1.91784 -0.00002 0.00000 -0.00023 -0.00023 1.91761 A19 2.02564 -0.00008 0.00000 -0.00046 -0.00046 2.02518 A20 2.17115 0.00010 0.00000 0.00055 0.00054 2.17170 A21 2.08635 -0.00002 0.00000 -0.00008 -0.00009 2.08627 A22 2.12694 0.00001 0.00000 0.00009 0.00009 2.12703 A23 2.12652 0.00002 0.00000 0.00015 0.00015 2.12668 A24 2.02972 -0.00003 0.00000 -0.00024 -0.00024 2.02947 D1 -3.13341 -0.00001 -0.00004 -0.00016 -0.00020 -3.13361 D2 0.01777 0.00000 0.00001 -0.00017 -0.00016 0.01761 D3 0.00387 0.00001 -0.00001 0.00033 0.00033 0.00420 D4 -3.12813 0.00002 0.00005 0.00032 0.00036 -3.12777 D5 -0.20294 -0.00003 -0.00001 0.00166 0.00165 -0.20128 D6 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D7 1.90780 0.00000 -0.00001 0.00219 0.00218 1.90998 D8 2.94794 -0.00003 0.00004 0.00164 0.00169 2.94963 D9 0.88120 0.00003 0.00004 0.00248 0.00252 0.88372 D10 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22230 D11 -3.05710 0.00001 -0.00002 0.00303 0.00300 -3.05410 D12 -1.01346 0.00001 -0.00002 0.00284 0.00281 -1.01064 D13 1.10821 0.00001 -0.00002 0.00286 0.00284 1.11105 D14 -0.93923 0.00000 -0.00003 0.00320 0.00317 -0.93606 D15 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10739 D16 -3.05710 0.00001 -0.00002 0.00303 0.00300 -3.05410 D17 1.10442 0.00001 -0.00003 0.00301 0.00298 1.10739 D18 -3.13512 0.00001 -0.00002 0.00281 0.00279 -3.13233 D19 -1.01346 0.00001 -0.00002 0.00284 0.00281 -1.01064 D20 -1.22451 0.00001 0.00004 0.00217 0.00221 -1.22230 D21 1.90780 0.00000 -0.00001 0.00219 0.00218 1.90998 D22 2.94794 -0.00003 0.00004 0.00164 0.00169 2.94963 D23 -0.20294 -0.00003 -0.00001 0.00166 0.00165 -0.20128 D24 0.88120 0.00003 0.00004 0.00248 0.00252 0.88372 D25 -2.26968 0.00003 -0.00001 0.00250 0.00249 -2.26719 D26 -3.12813 0.00002 0.00005 0.00032 0.00036 -3.12777 D27 0.01777 0.00000 0.00001 -0.00017 -0.00016 0.01761 D28 0.00387 0.00001 -0.00001 0.00033 0.00033 0.00420 D29 -3.13341 -0.00001 -0.00004 -0.00016 -0.00020 -3.13361 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008228 0.001800 NO RMS Displacement 0.002696 0.001200 NO Predicted change in Energy=-3.669572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089574 0.138181 -0.038387 2 1 0 -0.086368 0.674428 0.893054 3 1 0 0.864715 -0.001605 -0.509613 4 6 0 -1.201514 -0.324960 -0.569488 5 1 0 -1.160693 -0.863108 -1.499988 6 6 0 -2.574214 -0.147187 0.033557 7 1 0 -2.477823 0.229074 1.046239 8 1 0 -3.083706 -1.104277 0.079471 9 6 0 -3.457538 0.837693 -0.784362 10 1 0 -4.391793 0.990566 -0.255036 11 1 0 -2.943685 1.792029 -0.838302 12 6 0 -3.745882 0.330667 -2.176969 13 1 0 -2.911981 0.316405 -2.856311 14 6 0 -4.923843 -0.090780 -2.586564 15 1 0 -5.080034 -0.455014 -3.584161 16 1 0 -5.783595 -0.086096 -1.941616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074781 0.000000 3 H 1.073434 1.824570 0.000000 4 C 1.316426 2.093169 2.092234 0.000000 5 H 2.070302 3.040533 2.413566 1.075686 0.000000 6 C 2.502008 2.757384 3.484603 1.509825 2.205073 7 H 2.624578 2.437389 3.694110 2.132251 3.067730 8 H 3.243827 3.579071 4.141609 2.138020 2.500167 9 C 3.519797 3.768975 4.411550 2.547072 2.946242 10 H 4.391193 4.467073 5.355379 3.465165 3.927597 11 H 3.394264 3.522909 4.222448 2.754826 3.265983 12 C 4.240186 4.789078 4.914070 3.080204 2.926877 13 H 3.992298 4.708504 4.457752 2.926877 2.509557 14 C 5.469532 6.007866 6.150535 4.240186 3.992298 15 H 6.150535 6.801308 6.708089 4.914070 4.457752 16 H 6.007866 6.408756 6.801308 4.789078 4.708504 6 7 8 9 10 6 C 0.000000 7 H 1.084615 0.000000 8 H 1.085224 1.754867 0.000000 9 C 1.555391 2.163645 2.158056 0.000000 10 H 2.163645 2.436486 2.492259 1.084615 0.000000 11 H 2.158056 2.492259 3.041464 1.085224 1.754867 12 C 2.547072 3.465165 2.754826 1.509825 2.132251 13 H 2.946242 3.927597 3.265983 2.205073 3.067730 14 C 3.519797 4.391193 3.394264 2.502008 2.624578 15 H 4.411550 5.355379 4.222448 3.484603 3.694110 16 H 3.768975 4.467073 3.522909 2.757384 2.437389 11 12 13 14 15 11 H 0.000000 12 C 2.138020 0.000000 13 H 2.500167 1.075686 0.000000 14 C 3.243827 1.316426 2.070302 0.000000 15 H 4.141609 2.092234 2.413566 1.073434 0.000000 16 H 3.579071 2.093169 3.040533 1.074781 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385349 2.707481 -0.366281 2 1 0 0.194861 3.198448 0.570640 3 1 0 0.383062 3.332098 -1.239270 4 6 0 0.612916 1.412886 -0.438497 5 1 0 0.806666 0.961124 -1.395300 6 6 0 0.612916 0.478691 0.747610 7 1 0 0.602827 1.058639 1.664097 8 1 0 1.515708 -0.123518 0.742840 9 6 0 -0.612916 -0.478691 0.747610 10 1 0 -0.602827 -1.058639 1.664097 11 1 0 -1.515708 0.123518 0.742840 12 6 0 -0.612916 -1.412886 -0.438497 13 1 0 -0.806666 -0.961124 -1.395300 14 6 0 -0.385349 -2.707481 -0.366281 15 1 0 -0.383062 -3.332098 -1.239270 16 1 0 -0.194861 -3.198448 0.570640 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4651251464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 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= 4495620. SCF Done: E(RHF) = -231.691530347 A.U. after 9 cycles Convg = 0.2933D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011353 0.000007140 -0.000002245 2 1 -0.000005107 -0.000000334 -0.000001048 3 1 -0.000004715 -0.000007550 -0.000001671 4 6 0.000026593 -0.000014355 -0.000005613 5 1 0.000003849 0.000006039 -0.000000369 6 6 -0.000045705 0.000034315 -0.000013661 7 1 0.000000859 0.000002849 0.000001935 8 1 0.000006580 0.000000568 -0.000002923 9 6 0.000028056 -0.000023169 0.000046143 10 1 -0.000002740 -0.000001661 0.000001527 11 1 -0.000001732 -0.000003629 -0.000005999 12 6 -0.000007375 0.000002218 -0.000029756 13 1 -0.000003551 -0.000006227 -0.000000180 14 6 0.000006451 -0.000004044 0.000011267 15 1 0.000006022 0.000006725 -0.000000735 16 1 0.000003867 0.000001117 0.000003330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046143 RMS 0.000014154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048083 RMS 0.000008207 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 9.65D-01 RLast= 1.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00152 0.00237 0.00323 0.01253 0.01819 Eigenvalues --- 0.02681 0.02681 0.02690 0.03748 0.04000 Eigenvalues --- 0.04678 0.05233 0.05358 0.09035 0.09110 Eigenvalues --- 0.12725 0.13162 0.14818 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.20201 0.21990 Eigenvalues --- 0.22000 0.24483 0.26390 0.28519 0.30289 Eigenvalues --- 0.36657 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37311 0.37748 Eigenvalues --- 0.53930 0.697061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95782644D-08. Quartic linear search produced a step of -0.03330. Iteration 1 RMS(Cart)= 0.00008558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R2 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R3 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R4 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R5 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R6 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R7 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R8 2.93926 -0.00005 0.00001 -0.00019 -0.00018 2.93908 R9 2.04962 0.00000 0.00000 0.00000 0.00000 2.04963 R10 2.05078 0.00000 -0.00001 0.00000 -0.00001 2.05077 R11 2.85316 0.00001 0.00000 0.00006 0.00006 2.85321 R12 2.03275 0.00000 0.00000 0.00000 -0.00001 2.03275 R13 2.48768 -0.00002 0.00000 -0.00002 -0.00002 2.48766 R14 2.02850 0.00000 0.00000 -0.00001 -0.00001 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 A2 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A3 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A4 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A5 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A6 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A7 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A8 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 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 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A12 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A13 1.89842 0.00000 -0.00001 0.00002 0.00000 1.89842 A14 1.89027 0.00000 -0.00001 0.00005 0.00004 1.89031 A15 1.96151 0.00000 -0.00001 0.00002 0.00001 1.96153 A16 1.88406 0.00000 0.00002 0.00000 0.00001 1.88408 A17 1.91025 0.00000 0.00001 -0.00002 -0.00001 1.91024 A18 1.91761 -0.00001 0.00001 -0.00006 -0.00006 1.91755 A19 2.02518 0.00001 0.00002 0.00003 0.00005 2.02523 A20 2.17170 -0.00001 -0.00002 -0.00003 -0.00005 2.17165 A21 2.08627 0.00000 0.00000 0.00000 0.00000 2.08627 A22 2.12703 -0.00001 0.00000 -0.00003 -0.00004 2.12699 A23 2.12668 0.00000 -0.00001 -0.00001 -0.00001 2.12666 A24 2.02947 0.00001 0.00001 0.00004 0.00005 2.02952 D1 -3.13361 0.00000 0.00001 -0.00009 -0.00008 -3.13369 D2 0.01761 0.00000 0.00001 0.00002 0.00002 0.01763 D3 0.00420 -0.00001 -0.00001 -0.00021 -0.00022 0.00398 D4 -3.12777 0.00000 -0.00001 -0.00010 -0.00011 -3.12788 D5 -0.20128 0.00000 -0.00006 -0.00001 -0.00006 -0.20134 D6 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D7 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D8 2.94963 0.00000 -0.00006 0.00010 0.00004 2.94967 D9 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D10 -1.22230 0.00000 -0.00007 0.00012 0.00005 -1.22225 D11 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D12 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D13 1.11105 0.00000 -0.00009 0.00014 0.00004 1.11109 D14 -0.93606 0.00000 -0.00011 0.00014 0.00004 -0.93603 D15 1.10739 0.00000 -0.00010 0.00017 0.00008 1.10747 D16 -3.05410 0.00000 -0.00010 0.00014 0.00004 -3.05406 D17 1.10739 0.00000 -0.00010 0.00017 0.00008 1.10747 D18 -3.13233 0.00000 -0.00009 0.00021 0.00011 -3.13222 D19 -1.01064 0.00000 -0.00009 0.00017 0.00008 -1.01056 D20 -1.22230 0.00000 -0.00007 0.00012 0.00005 -1.22225 D21 1.90998 0.00000 -0.00007 0.00001 -0.00006 1.90992 D22 2.94963 0.00000 -0.00006 0.00010 0.00004 2.94967 D23 -0.20128 0.00000 -0.00006 -0.00001 -0.00006 -0.20134 D24 0.88372 0.00000 -0.00008 0.00015 0.00006 0.88379 D25 -2.26719 0.00000 -0.00008 0.00004 -0.00004 -2.26723 D26 -3.12777 0.00000 -0.00001 -0.00010 -0.00011 -3.12788 D27 0.01761 0.00000 0.00001 0.00002 0.00002 0.01763 D28 0.00420 -0.00001 -0.00001 -0.00021 -0.00022 0.00398 D29 -3.13361 0.00000 0.00001 -0.00009 -0.00008 -3.13369 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.021033D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0846 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0852 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5554 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2803 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8495 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8698 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5342 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4292 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0345 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.4492 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.8707 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3865 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9489 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7714 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3044 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7714 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3044 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3865 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9489 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4492 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8707 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0345 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4292 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5342 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8698 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8495 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2803 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5426 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0089 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2406 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2079 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -11.5326 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -129.9004 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4335 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 169.0014 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 50.6336 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0325 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.987 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.9055 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6585 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -53.6325 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 63.449 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -174.987 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.449 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.4695 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.9055 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0325 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4335 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0014 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5326 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6336 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9004 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2079 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.0089 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2406 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089574 0.138181 -0.038387 2 1 0 -0.086368 0.674428 0.893054 3 1 0 0.864715 -0.001605 -0.509613 4 6 0 -1.201514 -0.324960 -0.569488 5 1 0 -1.160693 -0.863108 -1.499988 6 6 0 -2.574214 -0.147187 0.033557 7 1 0 -2.477823 0.229074 1.046239 8 1 0 -3.083706 -1.104277 0.079471 9 6 0 -3.457538 0.837693 -0.784362 10 1 0 -4.391793 0.990566 -0.255036 11 1 0 -2.943685 1.792029 -0.838302 12 6 0 -3.745882 0.330667 -2.176969 13 1 0 -2.911981 0.316405 -2.856311 14 6 0 -4.923843 -0.090780 -2.586564 15 1 0 -5.080034 -0.455014 -3.584161 16 1 0 -5.783595 -0.086096 -1.941616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074781 0.000000 3 H 1.073434 1.824570 0.000000 4 C 1.316426 2.093169 2.092234 0.000000 5 H 2.070302 3.040533 2.413566 1.075686 0.000000 6 C 2.502008 2.757384 3.484603 1.509825 2.205073 7 H 2.624578 2.437389 3.694110 2.132251 3.067730 8 H 3.243827 3.579071 4.141609 2.138020 2.500167 9 C 3.519797 3.768975 4.411550 2.547072 2.946242 10 H 4.391193 4.467073 5.355379 3.465165 3.927597 11 H 3.394264 3.522909 4.222448 2.754826 3.265983 12 C 4.240186 4.789078 4.914070 3.080204 2.926877 13 H 3.992298 4.708504 4.457752 2.926877 2.509557 14 C 5.469532 6.007866 6.150535 4.240186 3.992298 15 H 6.150535 6.801308 6.708089 4.914070 4.457752 16 H 6.007866 6.408756 6.801308 4.789078 4.708504 6 7 8 9 10 6 C 0.000000 7 H 1.084615 0.000000 8 H 1.085224 1.754867 0.000000 9 C 1.555391 2.163645 2.158056 0.000000 10 H 2.163645 2.436486 2.492259 1.084615 0.000000 11 H 2.158056 2.492259 3.041464 1.085224 1.754867 12 C 2.547072 3.465165 2.754826 1.509825 2.132251 13 H 2.946242 3.927597 3.265983 2.205073 3.067730 14 C 3.519797 4.391193 3.394264 2.502008 2.624578 15 H 4.411550 5.355379 4.222448 3.484603 3.694110 16 H 3.768975 4.467073 3.522909 2.757384 2.437389 11 12 13 14 15 11 H 0.000000 12 C 2.138020 0.000000 13 H 2.500167 1.075686 0.000000 14 C 3.243827 1.316426 2.070302 0.000000 15 H 4.141609 2.092234 2.413566 1.073434 0.000000 16 H 3.579071 2.093169 3.040533 1.074781 1.824570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385349 2.707481 -0.366281 2 1 0 0.194861 3.198448 0.570640 3 1 0 0.383062 3.332098 -1.239270 4 6 0 0.612916 1.412886 -0.438497 5 1 0 0.806666 0.961124 -1.395300 6 6 0 0.612916 0.478691 0.747610 7 1 0 0.602827 1.058639 1.664097 8 1 0 1.515708 -0.123518 0.742840 9 6 0 -0.612916 -0.478691 0.747610 10 1 0 -0.602827 -1.058639 1.664097 11 1 0 -1.515708 0.123518 0.742840 12 6 0 -0.612916 -1.412886 -0.438497 13 1 0 -0.806666 -0.961124 -1.395300 14 6 0 -0.385349 -2.707481 -0.366281 15 1 0 -0.383062 -3.332098 -1.239270 16 1 0 -0.194861 -3.198448 0.570640 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373064 1.6562493 1.5526028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65877 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53459 -0.50902 -0.47434 Alpha occ. eigenvalues -- -0.45905 -0.37322 -0.35203 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34623 0.36224 0.37544 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45083 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94643 0.98750 1.01037 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09216 1.09384 1.11381 1.11961 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20942 1.28288 1.30802 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45673 1.63142 1.64854 1.67815 Alpha virt. eigenvalues -- 1.72741 1.76909 1.99120 2.09024 2.35748 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196539 0.399736 0.396482 0.541330 -0.041778 -0.081020 2 H 0.399736 0.469893 -0.021696 -0.054863 0.002280 -0.001877 3 H 0.396482 -0.021696 0.466162 -0.051304 -0.001997 0.002588 4 C 0.541330 -0.054863 -0.051304 5.292903 0.398313 0.269551 5 H -0.041778 0.002280 -0.001997 0.398313 0.454066 -0.038327 6 C -0.081020 -0.001877 0.002588 0.269551 -0.038327 5.452892 7 H 0.001130 0.002309 0.000060 -0.050739 0.002160 0.391613 8 H 0.001475 0.000056 -0.000060 -0.046026 -0.000702 0.382226 9 C 0.000613 0.000052 -0.000067 -0.089707 -0.000601 0.249731 10 H -0.000035 -0.000002 0.000001 0.003775 -0.000032 -0.039381 11 H 0.001358 0.000085 -0.000012 -0.000134 0.000242 -0.048024 12 C 0.000114 0.000000 0.000002 0.000237 0.001726 -0.089707 13 H 0.000110 0.000000 -0.000002 0.001726 0.000276 -0.000601 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000613 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001130 0.001475 0.000613 -0.000035 0.001358 0.000114 2 H 0.002309 0.000056 0.000052 -0.000002 0.000085 0.000000 3 H 0.000060 -0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.050739 -0.046026 -0.089707 0.003775 -0.000134 0.000237 5 H 0.002160 -0.000702 -0.000601 -0.000032 0.000242 0.001726 6 C 0.391613 0.382226 0.249731 -0.039381 -0.048024 -0.089707 7 H 0.496399 -0.022054 -0.039381 -0.002238 -0.000590 0.003775 8 H -0.022054 0.503026 -0.048024 -0.000590 0.003401 -0.000134 9 C -0.039381 -0.048024 5.452892 0.391613 0.382226 0.269551 10 H -0.002238 -0.000590 0.391613 0.496399 -0.022054 -0.050739 11 H -0.000590 0.003401 0.382226 -0.022054 0.503026 -0.046026 12 C 0.003775 -0.000134 0.269551 -0.050739 -0.046026 5.292903 13 H -0.000032 0.000242 -0.038327 0.002160 -0.000702 0.398313 14 C -0.000035 0.001358 -0.081020 0.001130 0.001475 0.541330 15 H 0.000001 -0.000012 0.002588 0.000060 -0.000060 -0.051304 16 H -0.000002 0.000085 -0.001877 0.002309 0.000056 -0.054863 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000002 0.000000 5 H 0.000276 0.000110 -0.000002 0.000000 6 C -0.000601 0.000613 -0.000067 0.000052 7 H -0.000032 -0.000035 0.000001 -0.000002 8 H 0.000242 0.001358 -0.000012 0.000085 9 C -0.038327 -0.081020 0.002588 -0.001877 10 H 0.002160 0.001130 0.000060 0.002309 11 H -0.000702 0.001475 -0.000060 0.000056 12 C 0.398313 0.541330 -0.051304 -0.054863 13 H 0.454066 -0.041778 -0.001997 0.002280 14 C -0.041778 5.196539 0.396482 0.399736 15 H -0.001997 0.396482 0.466162 -0.021696 16 H 0.002280 0.399736 -0.021696 0.469893 Mulliken atomic charges: 1 1 C -0.416055 2 H 0.204026 3 H 0.209843 4 C -0.215178 5 H 0.224267 6 C -0.450261 7 H 0.217625 8 H 0.225733 9 C -0.450261 10 H 0.217625 11 H 0.225733 12 C -0.215178 13 H 0.224267 14 C -0.416055 15 H 0.209843 16 H 0.204026 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 2 H 0.000000 3 H 0.000000 4 C 0.009088 5 H 0.000000 6 C -0.006902 7 H 0.000000 8 H 0.000000 9 C -0.006902 10 H 0.000000 11 H 0.000000 12 C 0.009088 13 H 0.000000 14 C -0.002186 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 815.8909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3067 YY= -38.0566 ZZ= -36.5658 XY= -1.4267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3304 YY= 0.9198 ZZ= 2.4106 XY= -1.4267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6796 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0984 XYZ= -1.0484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -135.4707 YYYY= -798.0986 ZZZZ= -147.2969 XXXY= -97.9138 XXXZ= 0.0000 YYYX= -93.9822 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -187.0395 XXZZ= -48.6071 YYZZ= -150.4755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.3063 N-N= 2.164651251464D+02 E-N=-9.711170885187D+02 KE= 2.312813423504D+02 Symmetry A KE= 1.167038105572D+02 Symmetry B KE= 1.145775317932D+02 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07478115 B2=1.0734344 B3=1.3164256 B4=1.07568601 B5=1.50982531 B6=1.08461473 B7=1.08522427 B8=1.55539105 B9=1.08461473 B10=1.08522427 B11=1.50982531 B12=1.07568601 B13=1.3164256 B14=1.0734344 B15=1.07478115 A1=116.28033465 A2=121.86980699 A3=119.53419845 A4=124.4291782 A5=109.4492188 A6=109.87068735 A7=112.38648376 A8=108.7713899 A9=108.30443248 A10=112.38648376 A11=116.03450359 A12=124.4291782 A13=121.86980699 A14=121.84952849 D1=-179.79465325 D2=0.24062693 D3=-179.20789332 D4=-11.53256503 D5=-129.90043693 D6=109.43354132 D7=-174.98699242 D8=-57.90548588 D9=63.65849814 D10=-70.03245207 D11=109.43354132 D12=-179.20789332 D13=1.00886421 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||gauche3||0,1|C,2.5845638204,0.0087440788,0.9659508 143|H,2.5877705234,0.5449915469,1.8973921104|H,3.5388526296,-0.1310419 309,0.494724589|C,1.4726244694,-0.4543964528,0.4348499952|H,1.51344553 31,-0.992544769,-0.4956500942|C,0.0999241687,-0.276623553,1.0378948964 |H,0.1963146876,0.0996373222,2.0505773368|H,-0.4095676954,-1.233713748 ,1.083809162|C,-0.7833994929,0.708256465,0.2199755895|H,-1.7176545223, 0.8611293944,0.7493020583|H,-0.2695467623,1.6625926564,0.1660355695|C, -1.0717443359,0.2012299473,-1.1726312589|H,-0.2378430732,0.1869677644, -1.8519733377|C,-2.2497050266,-0.2202163459,-1.5822261628|H,-2.4058955 677,-0.5844506971,-2.5798229088|H,-3.1094573714,-0.2155323764,-0.93727 77276||Version=IA32W-G03RevC.01|State=1-A|HF=-231.6915303|RMSD=2.933e- 009|RMSF=1.415e-005|Dipole=-0.0230454,0.0145538,0.0424129|PG=C02 [X(C6 H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 19:23:45 2012.