Entering Link 1 = C:\G03W\l1.exe PID= 2856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 20-Mar-2011 ****************************************** %chk=H:\3RD YEAR COMPUTATIONAL LAB\Mod3\Cope\Optimisation reactants+products\ant iA_opt.chk %mem=250MB %nprocshared=1 Will use up to 1 processors via shared memory. --------------------------------- # opt rhf/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=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Anti B reactant opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 0. 0. 1.31596 H 0.91182 0. -0.56975 H -0.9129 0. -0.56435 H -0.93865 0. 1.84301 C 1.2505 0. 2.17937 C 2.51639 -0.37254 1.38022 H 1.12756 -0.7057 2.99565 H 1.38722 0.98334 2.61958 H 2.37967 -1.35588 0.94001 H 2.63933 0.33316 0.56394 C 3.76689 -0.37254 2.24363 C 3.77641 -0.56226 3.54581 H 4.69705 -0.20312 1.72889 H 4.68883 -0.55275 4.11085 H 2.87326 -0.73517 4.103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 estimate D2E/DX2 ! ! R2 R(1,3) 1.0752 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(2,5) 1.0765 estimate D2E/DX2 ! ! R5 R(2,6) 1.5196 estimate D2E/DX2 ! ! R6 R(6,7) 1.5427 estimate D2E/DX2 ! ! R7 R(6,8) 1.086 estimate D2E/DX2 ! ! R8 R(6,9) 1.086 estimate D2E/DX2 ! ! R9 R(7,10) 1.086 estimate D2E/DX2 ! ! R10 R(7,11) 1.086 estimate D2E/DX2 ! ! R11 R(7,12) 1.5196 estimate D2E/DX2 ! ! R12 R(12,13) 1.316 estimate D2E/DX2 ! ! R13 R(12,14) 1.0765 estimate D2E/DX2 ! ! R14 R(13,15) 1.0732 estimate D2E/DX2 ! ! R15 R(13,16) 1.0752 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9992 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.7241 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2767 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.3141 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.6232 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.0628 estimate D2E/DX2 ! ! A7 A(2,6,7) 112.3908 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.5056 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.5056 estimate D2E/DX2 ! ! A10 A(7,6,8) 108.9857 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9857 estimate D2E/DX2 ! ! A12 A(8,6,9) 107.3349 estimate D2E/DX2 ! ! A13 A(6,7,10) 108.9857 estimate D2E/DX2 ! ! A14 A(6,7,11) 108.9857 estimate D2E/DX2 ! ! A15 A(6,7,12) 112.3908 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.3349 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.5056 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.5056 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.6232 estimate D2E/DX2 ! ! A20 A(7,12,14) 116.0628 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.3141 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7241 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9992 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2767 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -15.14 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -136.4199 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 106.1399 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 164.86 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 43.5801 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -73.8601 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -58.423 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 58.423 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 63.154 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -58.423 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -63.154 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 58.423 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 25.23 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -154.77 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -96.0499 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 83.9501 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 146.5099 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -33.4901 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.315962 3 1 0 0.911819 0.000000 -0.569751 4 1 0 -0.912895 0.000000 -0.564346 5 1 0 -0.938653 0.000000 1.843013 6 6 0 1.250502 0.000000 2.179372 7 6 0 2.516389 -0.372541 1.380219 8 1 0 1.127562 -0.705697 2.995648 9 1 0 1.387220 0.983339 2.619578 10 1 0 2.379672 -1.355880 0.940014 11 1 0 2.639329 0.333156 0.563943 12 6 0 3.766891 -0.372541 2.243630 13 6 0 3.776408 -0.562262 3.545809 14 1 0 4.697046 -0.203122 1.728887 15 1 0 4.688826 -0.552752 4.110846 16 1 0 2.873262 -0.735166 4.102999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315962 0.000000 3 H 1.075188 2.094594 0.000000 4 H 1.073249 2.090200 1.824722 0.000000 5 H 2.068276 1.076499 3.040669 2.407497 0.000000 6 C 2.512652 1.519616 2.769907 3.494035 2.214845 7 C 2.894133 2.544628 2.552610 3.959812 3.505749 8 H 3.277699 2.142603 3.640965 4.163536 2.468972 9 H 3.123063 2.142603 3.371169 4.049057 2.641911 10 H 2.895665 2.764523 2.504474 3.865554 3.696633 11 H 2.719391 2.764523 2.092976 3.741969 3.814311 12 C 4.400242 3.897284 4.025585 5.470276 4.737238 13 C 5.210581 4.421494 5.045775 6.260916 5.044546 14 H 5.009247 4.719535 4.433164 6.063961 5.640513 15 H 6.260166 5.486529 6.039810 7.317256 6.092382 16 H 5.062677 4.069849 5.120773 6.054714 4.492071 6 7 8 9 10 6 C 0.000000 7 C 1.542693 0.000000 8 H 1.086015 2.156257 0.000000 9 H 1.086015 2.156257 1.749770 0.000000 10 H 2.156257 1.086015 2.493221 3.045956 0.000000 11 H 2.156257 1.086015 3.045956 2.493221 1.749770 12 C 2.544628 1.519616 2.764523 2.764523 2.142603 13 C 2.926343 2.512652 2.709176 2.992492 3.061188 14 H 3.481790 2.214845 3.820796 3.627116 2.705808 15 H 3.982235 3.494035 3.734924 3.934979 4.003921 16 H 2.621861 2.769907 2.067501 2.713323 3.260888 11 12 13 14 15 11 H 0.000000 12 C 2.142603 0.000000 13 C 3.314550 1.315962 0.000000 14 H 2.424641 1.076499 2.068276 0.000000 15 H 4.191156 2.090200 1.073249 2.407497 0.000000 16 H 3.704180 2.094594 1.075188 3.040669 1.824722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.555279 -0.479918 -0.031765 2 6 0 1.848675 0.629982 -0.007464 3 1 0 2.098170 -1.448524 0.062478 4 1 0 3.622241 -0.467247 -0.147074 5 1 0 2.351168 1.576938 -0.105579 6 6 0 0.338612 0.688834 0.152157 7 6 0 -0.331398 -0.680003 -0.087166 8 1 0 -0.072167 1.410467 -0.547798 9 1 0 0.092844 1.032398 1.152652 10 1 0 -0.085630 -1.023566 -1.087661 11 1 0 0.079381 -1.401636 0.612789 12 6 0 -1.841461 -0.621151 0.072455 13 6 0 -2.568888 0.463258 -0.090837 14 1 0 -2.325359 -1.545344 0.338089 15 1 0 -3.634806 0.451865 0.033875 16 1 0 -2.130756 1.408633 -0.356045 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0923640 1.7272760 1.5310322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2720239203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685863692 A.U. after 12 cycles Convg = 0.2962D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17340 -11.17330 -11.16830 -11.16770 -11.15589 Alpha occ. eigenvalues -- -11.15573 -1.10206 -1.05016 -0.96748 -0.88436 Alpha occ. eigenvalues -- -0.76598 -0.72575 -0.66746 -0.62921 -0.62197 Alpha occ. eigenvalues -- -0.57559 -0.57296 -0.51500 -0.49629 -0.48846 Alpha occ. eigenvalues -- -0.45353 -0.36588 -0.35910 Alpha virt. eigenvalues -- 0.18971 0.19348 0.27863 0.27935 0.31175 Alpha virt. eigenvalues -- 0.31995 0.33818 0.34900 0.37053 0.38057 Alpha virt. eigenvalues -- 0.39895 0.41353 0.43593 0.51831 0.53278 Alpha virt. eigenvalues -- 0.58957 0.62057 0.88833 0.90615 0.92386 Alpha virt. eigenvalues -- 0.95334 0.98939 0.99394 1.05430 1.06648 Alpha virt. eigenvalues -- 1.08160 1.10996 1.11627 1.12567 1.12791 Alpha virt. eigenvalues -- 1.19792 1.24852 1.27449 1.32493 1.34200 Alpha virt. eigenvalues -- 1.37094 1.39059 1.39656 1.41226 1.43621 Alpha virt. eigenvalues -- 1.49414 1.51380 1.57799 1.62694 1.67117 Alpha virt. eigenvalues -- 1.75753 1.77266 2.02207 2.03062 2.20505 Alpha virt. eigenvalues -- 2.65981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220294 0.541583 0.400384 0.396813 -0.043692 -0.076571 2 C 0.541583 5.251056 -0.053255 -0.049704 0.403965 0.274412 3 H 0.400384 -0.053255 0.466842 -0.021825 0.002184 -0.002884 4 H 0.396813 -0.049704 -0.021825 0.462944 -0.002421 0.002563 5 H -0.043692 0.403965 0.002184 -0.002421 0.455696 -0.038000 6 C -0.076571 0.274412 -0.002884 0.002563 -0.038000 5.435620 7 C -0.009877 -0.073184 -0.000125 0.000115 0.002283 0.256136 8 H 0.002057 -0.047243 0.000041 -0.000044 -0.001415 0.385954 9 H -0.000073 -0.043810 0.000122 -0.000056 0.000176 0.382665 10 H 0.001271 0.001232 0.000060 -0.000031 -0.000002 -0.044903 11 H -0.000579 -0.001748 0.000863 0.000004 -0.000006 -0.042939 12 C 0.000087 0.004038 0.000070 0.000000 -0.000038 -0.073066 13 C -0.000012 0.000080 -0.000003 0.000000 0.000002 -0.008604 14 H 0.000003 -0.000039 0.000003 0.000000 0.000000 0.002274 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000112 16 H -0.000002 0.000035 0.000000 0.000000 0.000003 0.000057 7 8 9 10 11 12 1 C -0.009877 0.002057 -0.000073 0.001271 -0.000579 0.000087 2 C -0.073184 -0.047243 -0.043810 0.001232 -0.001748 0.004038 3 H -0.000125 0.000041 0.000122 0.000060 0.000863 0.000070 4 H 0.000115 -0.000044 -0.000056 -0.000031 0.000004 0.000000 5 H 0.002283 -0.001415 0.000176 -0.000002 -0.000006 -0.000038 6 C 0.256136 0.385954 0.382665 -0.044903 -0.042939 -0.073066 7 C 5.441171 -0.043099 -0.044518 0.382639 0.387060 0.276033 8 H -0.043099 0.512258 -0.027988 -0.002623 0.003284 -0.002197 9 H -0.044518 -0.027988 0.496331 0.003230 -0.002657 0.000850 10 H 0.382639 -0.002623 0.003230 0.495186 -0.028240 -0.043402 11 H 0.387060 0.003284 -0.002657 -0.028240 0.511351 -0.046049 12 C 0.276033 -0.002197 0.000850 -0.043402 -0.046049 5.252207 13 C -0.078928 -0.000702 0.001657 -0.000697 0.002488 0.540581 14 H -0.037953 -0.000003 0.000000 0.000631 -0.001896 0.404453 15 H 0.002515 0.000007 -0.000035 -0.000059 -0.000042 -0.049589 16 H -0.002454 0.001619 0.000029 0.000163 0.000031 -0.053854 13 14 15 16 1 C -0.000012 0.000003 0.000000 -0.000002 2 C 0.000080 -0.000039 0.000000 0.000035 3 H -0.000003 0.000003 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000002 0.000000 0.000000 0.000003 6 C -0.008604 0.002274 0.000112 0.000057 7 C -0.078928 -0.037953 0.002515 -0.002454 8 H -0.000702 -0.000003 0.000007 0.001619 9 H 0.001657 0.000000 -0.000035 0.000029 10 H -0.000697 0.000631 -0.000059 0.000163 11 H 0.002488 -0.001896 -0.000042 0.000031 12 C 0.540581 0.404453 -0.049589 -0.053854 13 C 5.220463 -0.043585 0.396768 0.399836 14 H -0.043585 0.454334 -0.002392 0.002204 15 H 0.396768 -0.002392 0.462847 -0.021733 16 H 0.399836 0.002204 -0.021733 0.467638 Mulliken atomic charges: 1 1 C -0.431686 2 C -0.207418 3 H 0.207522 4 H 0.211643 5 H 0.221266 6 C -0.452825 7 C -0.457814 8 H 0.220094 9 H 0.234078 10 H 0.235543 11 H 0.219075 12 C -0.210124 13 C -0.429346 14 H 0.221964 15 H 0.211599 16 H 0.206428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012520 2 C 0.013848 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.001347 7 C -0.003196 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.011840 13 C -0.011319 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 798.7554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0030 Y= 0.0120 Z= 0.0268 Tot= 0.0295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3856 YY= -36.1960 ZZ= -42.1074 XY= 0.2310 XZ= -0.6034 YZ= -0.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5108 YY= 2.7003 ZZ= -3.2111 XY= 0.2310 XZ= -0.6034 YZ= -0.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0434 YYY= 0.0021 ZZZ= 0.3108 XYY= 0.3566 XXY= 0.3049 XXZ= 0.0795 XZZ= -0.3266 YZZ= 0.0355 YYZ= 0.0317 XYZ= 1.2541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -814.0183 YYYY= -164.8628 ZZZZ= -59.0399 XXXY= -1.8047 XXXZ= -12.4662 YYYX= 3.5215 YYYZ= -3.9955 ZZZX= -0.3857 ZZZY= 0.7344 XXYY= -164.4880 XXZZ= -178.1015 YYZZ= -38.2931 XXYZ= -4.6134 YYXZ= -0.4556 ZZXY= 0.1192 N-N= 2.182720239203D+02 E-N=-9.747189528069D+02 KE= 2.312742854571D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623463 -0.000177152 -0.002521021 2 6 0.001912616 -0.000742061 0.001893235 3 1 -0.004282568 -0.000435321 -0.000567006 4 1 -0.000110454 0.000392084 0.000193475 5 1 0.000797448 0.000835288 0.000562559 6 6 -0.002250943 -0.003026718 -0.006148034 7 6 0.002339719 0.003289341 0.005412892 8 1 -0.003232520 0.001504794 -0.002387083 9 1 -0.000423855 -0.000410227 0.000804219 10 1 0.000555455 0.000316863 -0.000793707 11 1 0.002587566 -0.001231129 0.002594933 12 6 -0.001242814 0.000823493 -0.001356571 13 6 0.000584824 -0.000192018 0.002199536 14 1 -0.000604167 -0.001062422 -0.000335705 15 1 0.000120970 -0.000472777 -0.000207641 16 1 0.003872186 0.000587962 0.000655919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148034 RMS 0.002016705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014176328 RMS 0.004050915 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00506 0.00506 0.01623 0.01623 Eigenvalues --- 0.03200 0.03200 0.03200 0.03200 0.04045 Eigenvalues --- 0.04045 0.05372 0.05372 0.09239 0.09239 Eigenvalues --- 0.12778 0.12778 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21965 0.21965 Eigenvalues --- 0.22000 0.22000 0.28282 0.30404 0.30404 Eigenvalues --- 0.35277 0.35277 0.35277 0.35277 0.36421 Eigenvalues --- 0.36421 0.36582 0.36582 0.36822 0.36822 Eigenvalues --- 0.62948 0.629481000.000001000.000001000.00000 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=-5.57082467D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09347219 RMS(Int)= 0.00196132 Iteration 2 RMS(Cart)= 0.00250645 RMS(Int)= 0.00028613 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00028612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48681 0.00289 0.00000 0.00456 0.00456 2.49137 R2 2.03181 -0.00333 0.00000 -0.00897 -0.00897 2.02284 R3 2.02815 -0.00001 0.00000 -0.00002 -0.00002 2.02813 R4 2.03429 -0.00042 0.00000 -0.00114 -0.00114 2.03315 R5 2.87166 0.00215 0.00000 0.00694 0.00694 2.87859 R6 2.91527 0.00201 0.00000 0.00697 0.00697 2.92224 R7 2.05227 -0.00241 0.00000 -0.00671 -0.00671 2.04556 R8 2.05227 -0.00010 0.00000 -0.00028 -0.00028 2.05200 R9 2.05227 -0.00004 0.00000 -0.00010 -0.00010 2.05217 R10 2.05227 -0.00246 0.00000 -0.00686 -0.00686 2.04541 R11 2.87166 0.00279 0.00000 0.00901 0.00901 2.88067 R12 2.48681 0.00266 0.00000 0.00420 0.00420 2.49100 R13 2.03429 -0.00053 0.00000 -0.00143 -0.00143 2.03286 R14 2.02815 -0.00001 0.00000 -0.00003 -0.00003 2.02812 R15 2.03181 -0.00301 0.00000 -0.00810 -0.00810 2.02371 A1 2.12929 0.00388 0.00000 0.02341 0.02341 2.15270 A2 2.12449 -0.00216 0.00000 -0.01307 -0.01307 2.11142 A3 2.02941 -0.00171 0.00000 -0.01034 -0.01034 2.01907 A4 2.08242 -0.00557 0.00000 -0.02327 -0.02330 2.05912 A5 2.17508 0.01294 0.00000 0.05737 0.05734 2.23242 A6 2.02568 -0.00737 0.00000 -0.03410 -0.03413 1.99155 A7 1.96159 0.01418 0.00000 0.06827 0.06813 2.02972 A8 1.91123 -0.00721 0.00000 -0.04448 -0.04508 1.86616 A9 1.91123 -0.00373 0.00000 -0.01137 -0.01203 1.89920 A10 1.90216 -0.00117 0.00000 0.00617 0.00676 1.90892 A11 1.90216 -0.00416 0.00000 -0.01028 -0.01046 1.89170 A12 1.87335 0.00159 0.00000 -0.01160 -0.01214 1.86121 A13 1.90216 -0.00328 0.00000 -0.00428 -0.00459 1.89757 A14 1.90216 -0.00145 0.00000 -0.00011 0.00046 1.90262 A15 1.96159 0.01236 0.00000 0.05926 0.05914 2.02073 A16 1.87335 0.00148 0.00000 -0.00871 -0.00911 1.86423 A17 1.91123 -0.00329 0.00000 -0.00777 -0.00847 1.90276 A18 1.91123 -0.00626 0.00000 -0.04118 -0.04141 1.86983 A19 2.17508 0.01161 0.00000 0.05149 0.05139 2.22647 A20 2.02568 -0.00632 0.00000 -0.02886 -0.02896 1.99672 A21 2.08242 -0.00529 0.00000 -0.02263 -0.02273 2.05970 A22 2.12449 -0.00195 0.00000 -0.01180 -0.01180 2.11268 A23 2.12929 0.00360 0.00000 0.02171 0.02171 2.15100 A24 2.02941 -0.00164 0.00000 -0.00992 -0.00992 2.01949 D1 3.14159 0.00020 0.00000 0.00217 0.00216 -3.13944 D2 0.00000 0.00055 0.00000 0.01779 0.01781 0.01781 D3 0.00000 0.00017 0.00000 0.00119 0.00118 0.00118 D4 3.14159 0.00051 0.00000 0.01681 0.01682 -3.12477 D5 -0.26424 0.00076 0.00000 0.03602 0.03560 -0.22865 D6 -2.38098 -0.00215 0.00000 0.01383 0.01455 -2.36642 D7 1.85249 0.00230 0.00000 0.06043 0.06016 1.91265 D8 2.87735 0.00109 0.00000 0.05118 0.05074 2.92809 D9 0.76062 -0.00182 0.00000 0.02899 0.02969 0.79031 D10 -1.28910 0.00263 0.00000 0.07559 0.07530 -1.21380 D11 -1.01967 0.00161 0.00000 0.02044 0.02043 -0.99925 D12 1.01967 0.00073 0.00000 0.00756 0.00726 1.02693 D13 -3.14159 -0.00008 0.00000 -0.00569 -0.00583 3.13576 D14 1.10224 0.00098 0.00000 0.01329 0.01371 1.11595 D15 3.14159 0.00011 0.00000 0.00041 0.00054 -3.14105 D16 -1.01967 -0.00070 0.00000 -0.01284 -0.01255 -1.03223 D17 3.14159 -0.00009 0.00000 -0.00288 -0.00287 3.13872 D18 -1.10224 -0.00097 0.00000 -0.01576 -0.01604 -1.11828 D19 1.01967 -0.00178 0.00000 -0.02902 -0.02913 0.99054 D20 0.44035 -0.00015 0.00000 -0.01453 -0.01419 0.42616 D21 -2.70125 -0.00074 0.00000 -0.04157 -0.04122 -2.74247 D22 -1.67639 -0.00191 0.00000 -0.04308 -0.04290 -1.71929 D23 1.46521 -0.00250 0.00000 -0.07012 -0.06994 1.39527 D24 2.55708 0.00186 0.00000 -0.00399 -0.00452 2.55256 D25 -0.58451 0.00127 0.00000 -0.03103 -0.03155 -0.61606 D26 3.14159 -0.00074 0.00000 -0.02558 -0.02559 3.11600 D27 0.00000 -0.00055 0.00000 -0.02053 -0.02054 -0.02054 D28 0.00000 -0.00013 0.00000 0.00228 0.00229 0.00229 D29 3.14159 0.00006 0.00000 0.00733 0.00734 -3.13425 Item Value Threshold Converged? Maximum Force 0.014176 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.263004 0.001800 NO RMS Displacement 0.093615 0.001200 NO Predicted change in Energy=-2.920614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089743 0.000670 -0.058738 2 6 0 -0.022545 0.008101 1.257902 3 1 0 0.772643 -0.039080 -0.691631 4 1 0 -1.036168 0.034144 -0.563714 5 1 0 -0.945034 0.047609 1.810179 6 6 0 1.225155 -0.014200 2.131486 7 6 0 2.553159 -0.363418 1.420326 8 1 0 1.042808 -0.729636 2.923083 9 1 0 1.336417 0.955153 2.608023 10 1 0 2.448846 -1.333780 0.944055 11 1 0 2.729958 0.355496 0.630728 12 6 0 3.795333 -0.374620 2.303857 13 6 0 3.852923 -0.563795 3.607123 14 1 0 4.719872 -0.232182 1.772668 15 1 0 4.793431 -0.573448 4.124022 16 1 0 2.986323 -0.720480 4.216455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318374 0.000000 3 H 1.070441 2.105998 0.000000 4 H 1.073238 2.084800 1.814806 0.000000 5 H 2.055864 1.075898 3.035949 2.375680 0.000000 6 C 2.554655 1.523286 2.859262 3.518525 2.194715 7 C 3.050430 2.607423 2.781330 4.120405 3.543766 8 H 3.272197 2.109991 3.689989 4.130769 2.407110 9 H 3.171212 2.136939 3.491999 4.066611 2.581706 10 H 3.038221 2.829650 2.676074 4.036076 3.765213 11 H 2.924377 2.844345 2.394871 3.964046 3.871881 12 C 4.562512 3.977020 4.268746 5.633245 4.784670 13 C 5.413111 4.567839 5.314390 6.454194 5.159768 14 H 5.151764 4.776320 4.657325 6.217846 5.671935 15 H 6.455267 5.634400 6.296252 7.505215 6.218484 16 H 5.315968 4.282190 5.427154 6.292845 4.672867 6 7 8 9 10 6 C 0.000000 7 C 1.546382 0.000000 8 H 1.082462 2.161841 0.000000 9 H 1.085869 2.151678 1.738961 0.000000 10 H 2.156086 1.085963 2.501697 3.040642 0.000000 11 H 2.157170 1.082386 3.046125 2.492236 1.740934 12 C 2.601044 1.524385 2.843567 2.811954 2.140579 13 C 3.063450 2.551788 2.896923 3.104547 3.107449 14 H 3.519846 2.199094 3.884806 3.681759 2.656628 15 H 4.124991 3.517514 3.941297 4.072569 4.023353 16 H 2.819156 2.851923 2.334555 2.849033 3.372480 11 12 13 14 15 11 H 0.000000 12 C 2.113635 0.000000 13 C 3.311355 1.318182 0.000000 14 H 2.368364 1.075743 2.055916 0.000000 15 H 4.162206 2.085361 1.073234 2.377128 0.000000 16 H 3.752451 2.105267 1.070903 3.035741 1.815434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664594 -0.467640 -0.038989 2 6 0 1.896793 0.603435 -0.001730 3 1 0 2.283435 -1.466735 0.009705 4 1 0 3.730982 -0.380183 -0.122714 5 1 0 2.371695 1.567155 -0.058911 6 6 0 0.380757 0.663943 0.133829 7 6 0 -0.379132 -0.666908 -0.072815 8 1 0 0.029063 1.393495 -0.584356 9 1 0 0.132256 1.051086 1.117435 10 1 0 -0.136679 -1.057624 -1.056621 11 1 0 -0.023524 -1.391620 0.648223 12 6 0 -1.894770 -0.594525 0.073304 13 6 0 -2.668049 0.461056 -0.086047 14 1 0 -2.363612 -1.532892 0.311795 15 1 0 -3.733440 0.387958 0.020862 16 1 0 -2.291335 1.433192 -0.330733 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5493318 1.6087763 1.4429084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3957202047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687089368 A.U. after 11 cycles Convg = 0.3582D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000700804 -0.000676566 0.003113965 2 6 0.004397953 0.001020043 -0.003054540 3 1 0.002366106 -0.000076450 -0.000239915 4 1 -0.000336756 -0.000210601 0.000092859 5 1 0.000261339 0.000591214 0.001631223 6 6 0.001639978 -0.001218099 0.000216847 7 6 -0.002356887 0.001709812 -0.000512144 8 1 0.001041363 -0.001550846 0.002163498 9 1 -0.001084015 0.000698283 0.000612084 10 1 0.001054896 -0.000698007 -0.000558447 11 1 -0.001164209 0.001191658 -0.002049113 12 6 -0.003808983 -0.001803925 0.002475342 13 6 -0.000844409 0.000837203 -0.002590944 14 1 -0.000184279 -0.000249036 -0.001481207 15 1 0.000314592 0.000271961 -0.000069602 16 1 -0.001997494 0.000163357 0.000250094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397953 RMS 0.001580373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009231876 RMS 0.002585323 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= 4.20D-01 RLast= 2.26D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00484 0.00507 0.01627 0.01639 Eigenvalues --- 0.03195 0.03200 0.03200 0.03206 0.03648 Eigenvalues --- 0.03743 0.05258 0.05334 0.09741 0.09864 Eigenvalues --- 0.13153 0.13282 0.15693 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.21506 0.22001 Eigenvalues --- 0.22016 0.25816 0.28995 0.30401 0.34465 Eigenvalues --- 0.35270 0.35277 0.35277 0.36130 0.36420 Eigenvalues --- 0.36432 0.36582 0.36820 0.36822 0.40939 Eigenvalues --- 0.62948 0.638031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.13037552D-04. Quartic linear search produced a step of -0.36232. Iteration 1 RMS(Cart)= 0.03603429 RMS(Int)= 0.00030064 Iteration 2 RMS(Cart)= 0.00043357 RMS(Int)= 0.00008486 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49137 -0.00310 -0.00165 -0.00121 -0.00287 2.48850 R2 2.02284 0.00205 0.00325 -0.00014 0.00311 2.02595 R3 2.02813 0.00025 0.00001 0.00042 0.00043 2.02855 R4 2.03315 0.00063 0.00041 0.00064 0.00105 2.03420 R5 2.87859 -0.00693 -0.00251 -0.01165 -0.01417 2.86443 R6 2.92224 -0.00595 -0.00253 -0.01054 -0.01307 2.90917 R7 2.04556 0.00243 0.00243 0.00161 0.00405 2.04960 R8 2.05200 0.00078 0.00010 0.00129 0.00139 2.05339 R9 2.05217 0.00077 0.00004 0.00134 0.00138 2.05355 R10 2.04541 0.00210 0.00248 0.00095 0.00343 2.04885 R11 2.88067 -0.00613 -0.00327 -0.00913 -0.01239 2.86828 R12 2.49100 -0.00268 -0.00152 -0.00094 -0.00246 2.48854 R13 2.03286 0.00054 0.00052 0.00035 0.00087 2.03373 R14 2.02812 0.00024 0.00001 0.00040 0.00041 2.02853 R15 2.02371 0.00173 0.00293 -0.00033 0.00260 2.02632 A1 2.15270 -0.00147 -0.00848 0.00332 -0.00516 2.14753 A2 2.11142 0.00050 0.00473 -0.00314 0.00159 2.11301 A3 2.01907 0.00097 0.00375 -0.00018 0.00356 2.02263 A4 2.05912 0.00385 0.00844 0.00345 0.01188 2.07100 A5 2.23242 -0.00458 -0.02077 0.00983 -0.01096 2.22146 A6 1.99155 0.00073 0.01236 -0.01319 -0.00083 1.99072 A7 2.02972 -0.00923 -0.02468 -0.00178 -0.02644 2.00328 A8 1.86616 0.00418 0.01633 -0.00051 0.01607 1.88222 A9 1.89920 0.00186 0.00436 -0.00638 -0.00187 1.89733 A10 1.90892 0.00166 -0.00245 0.00689 0.00430 1.91322 A11 1.89170 0.00337 0.00379 0.00219 0.00590 1.89760 A12 1.86121 -0.00135 0.00440 -0.00039 0.00416 1.86537 A13 1.89757 0.00282 0.00166 0.00132 0.00293 1.90050 A14 1.90262 0.00150 -0.00017 0.00598 0.00570 1.90832 A15 2.02073 -0.00796 -0.02143 -0.00121 -0.02263 1.99810 A16 1.86423 -0.00124 0.00330 -0.00064 0.00279 1.86702 A17 1.90276 0.00150 0.00307 -0.00719 -0.00398 1.89878 A18 1.86983 0.00379 0.01500 0.00178 0.01693 1.88676 A19 2.22647 -0.00389 -0.01862 0.00951 -0.00914 2.21733 A20 1.99672 0.00057 0.01049 -0.01134 -0.00087 1.99585 A21 2.05970 0.00333 0.00823 0.00210 0.01030 2.07000 A22 2.11268 0.00031 0.00428 -0.00336 0.00091 2.11359 A23 2.15100 -0.00114 -0.00787 0.00396 -0.00392 2.14708 A24 2.01949 0.00083 0.00359 -0.00057 0.00301 2.02250 D1 -3.13944 0.00008 -0.00078 0.00560 0.00485 -3.13459 D2 0.01781 -0.00011 -0.00645 -0.00163 -0.00811 0.00969 D3 0.00118 -0.00010 -0.00043 0.00186 0.00146 0.00264 D4 -3.12477 -0.00029 -0.00610 -0.00537 -0.01149 -3.13626 D5 -0.22865 0.00053 -0.01290 0.02883 0.01598 -0.21267 D6 -2.36642 0.00134 -0.00527 0.02145 0.01595 -2.35047 D7 1.91265 -0.00016 -0.02180 0.02532 0.00363 1.91629 D8 2.92809 0.00032 -0.01838 0.02172 0.00342 2.93151 D9 0.79031 0.00113 -0.01076 0.01434 0.00340 0.79371 D10 -1.21380 -0.00037 -0.02728 0.01820 -0.00892 -1.22272 D11 -0.99925 -0.00138 -0.00740 -0.00653 -0.01392 -1.01317 D12 1.02693 -0.00050 -0.00263 -0.00330 -0.00582 1.02112 D13 3.13576 0.00011 0.00211 0.00279 0.00494 3.14070 D14 1.11595 -0.00110 -0.00497 -0.00303 -0.00814 1.10781 D15 -3.14105 -0.00021 -0.00020 0.00020 -0.00004 -3.14109 D16 -1.03223 0.00040 0.00455 0.00629 0.01072 -1.02150 D17 3.13872 0.00005 0.00104 0.00144 0.00248 3.14121 D18 -1.11828 0.00094 0.00581 0.00467 0.01059 -1.10769 D19 0.99054 0.00155 0.01056 0.01076 0.02135 1.01189 D20 0.42616 -0.00091 0.00514 -0.05684 -0.05171 0.37444 D21 -2.74247 -0.00055 0.01493 -0.04467 -0.02980 -2.77226 D22 -1.71929 -0.00009 0.01555 -0.05198 -0.03652 -1.75581 D23 1.39527 0.00028 0.02534 -0.03980 -0.01460 1.38067 D24 2.55256 -0.00138 0.00164 -0.04856 -0.04674 2.50582 D25 -0.61606 -0.00101 0.01143 -0.03638 -0.02483 -0.64089 D26 3.11600 0.00037 0.00927 0.00749 0.01680 3.13280 D27 -0.02054 -0.00013 0.00744 -0.00112 0.00637 -0.01418 D28 0.00229 0.00004 -0.00083 -0.00490 -0.00577 -0.00348 D29 -3.13425 -0.00046 -0.00266 -0.01351 -0.01621 3.13272 Item Value Threshold Converged? Maximum Force 0.009232 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.090270 0.001800 NO RMS Displacement 0.036075 0.001200 NO Predicted change in Energy=-6.633313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054587 0.001772 -0.038376 2 6 0 -0.004165 0.005963 1.277509 3 1 0 0.820412 -0.033888 -0.656822 4 1 0 -0.994112 0.030583 -0.556821 5 1 0 -0.927838 0.036521 1.829459 6 6 0 1.235723 -0.024792 2.148917 7 6 0 2.540317 -0.359348 1.403218 8 1 0 1.070123 -0.751339 2.936999 9 1 0 1.347458 0.942907 2.630362 10 1 0 2.431645 -1.327070 0.920925 11 1 0 2.701624 0.369716 0.617124 12 6 0 3.777668 -0.387133 2.281847 13 6 0 3.819731 -0.550241 3.587909 14 1 0 4.703792 -0.261626 1.748221 15 1 0 4.754572 -0.562070 4.115388 16 1 0 2.941016 -0.673419 4.189967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316858 0.000000 3 H 1.072087 2.103129 0.000000 4 H 1.073463 2.084555 1.818421 0.000000 5 H 2.062179 1.076455 3.040219 2.387207 0.000000 6 C 2.539657 1.515790 2.836325 3.506601 2.187878 7 C 2.990339 2.573643 2.703288 4.060294 3.516602 8 H 3.268792 2.116956 3.673233 4.132704 2.416447 9 H 3.158105 2.129544 3.469508 4.058746 2.576811 10 H 2.977822 2.799517 2.599552 3.970234 3.737772 11 H 2.856880 2.808864 2.307552 3.892509 3.841064 12 C 4.496760 3.932616 4.184007 5.567980 4.746148 13 C 5.335260 4.502165 5.223053 6.378811 5.096651 14 H 5.089546 4.738990 4.573482 6.153431 5.640102 15 H 6.379630 5.569720 6.207300 7.431564 6.154150 16 H 5.225745 4.197387 5.328914 6.205872 4.587379 6 7 8 9 10 6 C 0.000000 7 C 1.539467 0.000000 8 H 1.084604 2.160465 0.000000 9 H 1.086607 2.150502 1.743963 0.000000 10 H 2.152700 1.086693 2.499952 3.041452 0.000000 11 H 2.156592 1.084204 3.049652 2.493078 1.744782 12 C 2.571078 1.517826 2.809389 2.792201 2.132456 13 C 3.003979 2.538940 2.832749 3.042782 3.105327 14 H 3.499164 2.192989 3.854420 3.673425 2.642393 15 H 4.066690 3.507119 3.872930 4.009823 4.023159 16 H 2.737631 2.832873 2.253052 2.753962 3.372441 11 12 13 14 15 11 H 0.000000 12 C 2.121789 0.000000 13 C 3.304852 1.316880 0.000000 14 H 2.384669 1.076203 2.061386 0.000000 15 H 4.161810 2.084902 1.073453 2.386697 0.000000 16 H 3.729698 2.103062 1.072281 3.039585 1.818501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624627 -0.468208 -0.031493 2 6 0 1.870405 0.610881 -0.002643 3 1 0 2.226005 -1.461770 0.025990 4 1 0 3.692020 -0.395809 -0.119545 5 1 0 2.345096 1.574541 -0.071804 6 6 0 0.361150 0.673073 0.123454 7 6 0 -0.358375 -0.674397 -0.067768 8 1 0 -0.004132 1.387726 -0.606071 9 1 0 0.109285 1.066881 1.104369 10 1 0 -0.108606 -1.070572 -1.048361 11 1 0 0.009677 -1.384935 0.663786 12 6 0 -1.869111 -0.604615 0.061087 13 6 0 -2.628684 0.462186 -0.077322 14 1 0 -2.339312 -1.546229 0.285784 15 1 0 -3.695271 0.400774 0.027179 16 1 0 -2.234837 1.435871 -0.293216 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4127754 1.6574199 1.4785979 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7402492173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687882002 A.U. after 10 cycles Convg = 0.9427D-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 -0.000113653 -0.000670007 0.000640546 2 6 0.000330592 -0.000439122 -0.000116636 3 1 0.000482800 -0.000026234 -0.000003363 4 1 0.000000402 0.000131870 0.000002758 5 1 -0.000277206 0.000942496 -0.000006893 6 6 0.000613442 -0.000122519 -0.001539849 7 6 -0.000671384 -0.000044335 0.001651469 8 1 0.000323424 -0.000404411 0.000123721 9 1 -0.000375311 -0.000101163 0.000921819 10 1 0.000451718 0.000056436 -0.000911839 11 1 -0.000310174 0.000409231 -0.000116383 12 6 -0.000504759 0.000797166 0.000057142 13 6 -0.000023816 0.000947989 -0.000441287 14 1 0.000346798 -0.001222698 -0.000222609 15 1 0.000041644 -0.000196652 -0.000045804 16 1 -0.000314517 -0.000058048 0.000007207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651469 RMS 0.000554229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001071377 RMS 0.000413281 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.19D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 Eigenvalues --- 0.00230 0.00399 0.00504 0.01635 0.01676 Eigenvalues --- 0.03197 0.03200 0.03200 0.03225 0.03800 Eigenvalues --- 0.03890 0.05280 0.05400 0.09527 0.09640 Eigenvalues --- 0.13018 0.13082 0.15949 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.21755 0.21998 Eigenvalues --- 0.22006 0.25390 0.28774 0.30403 0.34181 Eigenvalues --- 0.35238 0.35277 0.35277 0.36053 0.36407 Eigenvalues --- 0.36421 0.36581 0.36816 0.36822 0.38017 Eigenvalues --- 0.62948 0.632081000.000001000.000001000.00000 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=-7.11004068D-04. Quartic linear search produced a step of 0.17415. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.05636239 RMS(Int)= 0.00144534 Iteration 2 RMS(Cart)= 0.00196813 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48850 -0.00065 -0.00050 -0.00103 -0.00153 2.48697 R2 2.02595 0.00040 0.00054 0.00060 0.00114 2.02709 R3 2.02855 0.00000 0.00007 0.00006 0.00013 2.02868 R4 2.03420 0.00026 0.00018 0.00084 0.00102 2.03523 R5 2.86443 -0.00064 -0.00247 -0.00349 -0.00596 2.85847 R6 2.90917 -0.00097 -0.00228 -0.00489 -0.00717 2.90200 R7 2.04960 0.00031 0.00070 0.00076 0.00146 2.05107 R8 2.05339 0.00028 0.00024 0.00108 0.00132 2.05471 R9 2.05355 0.00031 0.00024 0.00119 0.00143 2.05498 R10 2.04885 0.00031 0.00060 0.00067 0.00126 2.05011 R11 2.86828 -0.00075 -0.00216 -0.00342 -0.00558 2.86270 R12 2.48854 -0.00057 -0.00043 -0.00087 -0.00130 2.48724 R13 2.03373 0.00027 0.00015 0.00080 0.00095 2.03468 R14 2.02853 0.00002 0.00007 0.00010 0.00017 2.02870 R15 2.02632 0.00027 0.00045 0.00023 0.00068 2.02700 A1 2.14753 -0.00037 -0.00090 -0.00071 -0.00161 2.14592 A2 2.11301 0.00018 0.00028 0.00005 0.00033 2.11334 A3 2.02263 0.00019 0.00062 0.00068 0.00130 2.02393 A4 2.07100 0.00038 0.00207 0.00046 0.00252 2.07352 A5 2.22146 -0.00107 -0.00191 -0.00045 -0.00237 2.21909 A6 1.99072 0.00070 -0.00014 -0.00004 -0.00019 1.99053 A7 2.00328 -0.00089 -0.00460 0.00011 -0.00450 1.99878 A8 1.88222 0.00045 0.00280 -0.00015 0.00266 1.88488 A9 1.89733 0.00023 -0.00033 0.00012 -0.00022 1.89710 A10 1.91322 0.00010 0.00075 0.00055 0.00132 1.91454 A11 1.89760 0.00046 0.00103 0.00283 0.00383 1.90143 A12 1.86537 -0.00033 0.00072 -0.00382 -0.00311 1.86226 A13 1.90050 0.00023 0.00051 0.00189 0.00238 1.90287 A14 1.90832 0.00003 0.00099 0.00036 0.00137 1.90969 A15 1.99810 -0.00022 -0.00394 0.00337 -0.00058 1.99752 A16 1.86702 -0.00024 0.00049 -0.00423 -0.00375 1.86328 A17 1.89878 0.00006 -0.00069 -0.00046 -0.00117 1.89761 A18 1.88676 0.00014 0.00295 -0.00150 0.00146 1.88822 A19 2.21733 -0.00063 -0.00159 0.00144 -0.00019 2.21714 A20 1.99585 0.00039 -0.00015 -0.00127 -0.00146 1.99439 A21 2.07000 0.00024 0.00179 -0.00024 0.00152 2.07152 A22 2.11359 0.00007 0.00016 -0.00069 -0.00054 2.11305 A23 2.14708 -0.00021 -0.00068 0.00045 -0.00024 2.14684 A24 2.02250 0.00014 0.00052 0.00027 0.00079 2.02329 D1 -3.13459 -0.00008 0.00084 -0.00466 -0.00382 -3.13841 D2 0.00969 0.00009 -0.00141 0.00606 0.00464 0.01434 D3 0.00264 0.00003 0.00025 -0.00123 -0.00097 0.00167 D4 -3.13626 0.00020 -0.00200 0.00949 0.00749 -3.12877 D5 -0.21267 0.00030 0.00278 0.07983 0.08260 -0.13007 D6 -2.35047 0.00043 0.00278 0.07916 0.08194 -2.26853 D7 1.91629 0.00046 0.00063 0.08367 0.08431 2.00060 D8 2.93151 0.00047 0.00060 0.09013 0.09071 3.02222 D9 0.79371 0.00060 0.00059 0.08946 0.09006 0.88377 D10 -1.22272 0.00062 -0.00155 0.09397 0.09242 -1.13029 D11 -1.01317 0.00003 -0.00242 -0.01153 -0.01396 -1.02713 D12 1.02112 -0.00011 -0.00101 -0.01533 -0.01634 1.00477 D13 3.14070 -0.00006 0.00086 -0.01468 -0.01382 3.12687 D14 1.10781 0.00008 -0.00142 -0.01123 -0.01265 1.09516 D15 -3.14109 -0.00006 -0.00001 -0.01503 -0.01503 3.12707 D16 -1.02150 -0.00002 0.00187 -0.01438 -0.01251 -1.03402 D17 3.14121 0.00000 0.00043 -0.01390 -0.01346 3.12775 D18 -1.10769 -0.00014 0.00184 -0.01769 -0.01584 -1.12354 D19 1.01189 -0.00009 0.00372 -0.01704 -0.01333 0.99856 D20 0.37444 -0.00040 -0.00901 -0.10077 -0.10976 0.26469 D21 -2.77226 -0.00067 -0.00519 -0.11773 -0.12291 -2.89517 D22 -1.75581 -0.00059 -0.00636 -0.10519 -0.11156 -1.86737 D23 1.38067 -0.00085 -0.00254 -0.12216 -0.12471 1.25596 D24 2.50582 -0.00041 -0.00814 -0.09915 -0.10730 2.39852 D25 -0.64089 -0.00067 -0.00432 -0.11612 -0.12045 -0.76134 D26 3.13280 -0.00031 0.00293 -0.01525 -0.01233 3.12048 D27 -0.01418 -0.00011 0.00111 -0.00847 -0.00736 -0.02154 D28 -0.00348 -0.00004 -0.00101 0.00235 0.00135 -0.00214 D29 3.13272 0.00017 -0.00282 0.00913 0.00631 3.13903 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.224960 0.001800 NO RMS Displacement 0.056302 0.001200 NO Predicted change in Energy=-4.422311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042699 -0.006250 -0.032219 2 6 0 0.000367 0.007991 1.283047 3 1 0 0.834794 -0.086967 -0.643901 4 1 0 -0.976715 0.062357 -0.556988 5 1 0 -0.922932 0.088621 1.831625 6 6 0 1.232561 -0.064554 2.157404 7 6 0 2.537440 -0.345043 1.397857 8 1 0 1.069912 -0.836680 2.902663 9 1 0 1.332914 0.874160 2.696827 10 1 0 2.443637 -1.290668 0.869137 11 1 0 2.688027 0.420947 0.644510 12 6 0 3.773191 -0.397413 2.272512 13 6 0 3.812366 -0.507249 3.583527 14 1 0 4.701911 -0.353583 1.729510 15 1 0 4.747982 -0.554759 4.107800 16 1 0 2.930622 -0.554376 4.192514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316048 0.000000 3 H 1.072690 2.102002 0.000000 4 H 1.073534 2.084076 1.819729 0.000000 5 H 2.063425 1.076995 3.041160 2.389363 0.000000 6 C 2.534588 1.512635 2.829493 3.502132 2.185348 7 C 2.969346 2.564089 2.671026 4.041866 3.514313 8 H 3.246698 2.116731 3.632556 4.118997 2.444326 9 H 3.180429 2.127135 3.511744 4.071943 2.540568 10 H 2.940075 2.797750 2.515264 3.945037 3.763324 11 H 2.845581 2.793167 2.313537 3.873309 3.815588 12 C 4.475020 3.921427 4.151628 5.547888 4.741748 13 C 5.309063 4.482077 5.187843 6.356384 5.084021 14 H 5.073033 4.736516 4.545191 6.135786 5.643123 15 H 6.355411 5.552996 6.173373 7.410347 6.144443 16 H 5.195138 4.167452 5.291680 6.181053 4.564770 6 7 8 9 10 6 C 0.000000 7 C 1.535674 0.000000 8 H 1.085378 2.158654 0.000000 9 H 1.087305 2.150503 1.743133 0.000000 10 H 2.151672 1.087451 2.495687 3.043129 0.000000 11 H 2.154749 1.084873 3.049456 2.500748 1.743505 12 C 2.564926 1.514874 2.810296 2.784222 2.129572 13 C 2.980805 2.535528 2.844848 2.973586 3.139280 14 H 3.507567 2.189749 3.847219 3.713919 2.591944 15 H 4.050004 3.503466 3.880726 3.961735 4.042339 16 H 2.695369 2.829933 2.281590 2.613516 3.438622 11 12 13 14 15 11 H 0.000000 12 C 2.120774 0.000000 13 C 3.280778 1.316191 0.000000 14 H 2.415130 1.076705 2.062106 0.000000 15 H 4.146058 2.084049 1.073544 2.387228 0.000000 16 H 3.687607 2.102610 1.072642 3.040423 1.819333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610426 -0.471225 -0.021570 2 6 0 1.863956 0.612401 0.001187 3 1 0 2.200910 -1.462418 0.000726 4 1 0 3.681067 -0.405939 -0.065626 5 1 0 2.345857 1.575162 -0.026798 6 6 0 0.354787 0.680465 0.077629 7 6 0 -0.351644 -0.677266 -0.048141 8 1 0 0.009032 1.346707 -0.706347 9 1 0 0.073987 1.138234 1.023055 10 1 0 -0.082803 -1.129986 -0.999623 11 1 0 0.007938 -1.344202 0.728292 12 6 0 -1.861901 -0.609614 0.048757 13 6 0 -2.615374 0.464841 -0.052159 14 1 0 -2.338756 -1.562888 0.200981 15 1 0 -3.684949 0.399585 0.013032 16 1 0 -2.213784 1.448131 -0.201908 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3779118 1.6748877 1.4888004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2074311178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688491266 A.U. after 11 cycles Convg = 0.2744D-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 -0.000262548 -0.000536266 -0.000675159 2 6 -0.001052898 0.000910160 0.000770820 3 1 -0.000173941 0.000085784 0.000083056 4 1 0.000101576 -0.000190345 -0.000039485 5 1 -0.000073626 0.000412137 -0.000372603 6 6 0.000314624 -0.000050578 -0.000699482 7 6 0.000110794 0.000152820 0.001231986 8 1 0.000442208 -0.000531108 -0.000028659 9 1 -0.000366109 -0.000284037 0.000164163 10 1 0.000613456 0.000261714 -0.000243794 11 1 -0.000333961 0.000608813 0.000085599 12 6 0.000447144 -0.001066600 -0.000866533 13 6 0.000218933 0.000678910 0.000615799 14 1 0.000060885 -0.000672057 0.000033407 15 1 -0.000091088 0.000240635 0.000063453 16 1 0.000044550 -0.000019982 -0.000122569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231986 RMS 0.000481512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001358067 RMS 0.000405635 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.38D+00 RLast= 3.59D-01 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00112 0.00233 0.00505 0.01637 0.01851 Eigenvalues --- 0.03200 0.03200 0.03220 0.03349 0.03814 Eigenvalues --- 0.03903 0.05281 0.05373 0.09579 0.09647 Eigenvalues --- 0.13011 0.13104 0.15991 0.16000 0.16000 Eigenvalues --- 0.16017 0.16059 0.16414 0.21790 0.21995 Eigenvalues --- 0.22454 0.24635 0.28872 0.30397 0.35080 Eigenvalues --- 0.35277 0.35277 0.35383 0.36352 0.36422 Eigenvalues --- 0.36446 0.36584 0.36816 0.36822 0.46512 Eigenvalues --- 0.62948 0.661591000.000001000.000001000.00000 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=-4.51733840D-04. Quartic linear search produced a step of 1.18450. Iteration 1 RMS(Cart)= 0.09420369 RMS(Int)= 0.01694346 Iteration 2 RMS(Cart)= 0.02820747 RMS(Int)= 0.00039510 Iteration 3 RMS(Cart)= 0.00059973 RMS(Int)= 0.00002836 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48697 0.00065 -0.00181 0.00147 -0.00034 2.48663 R2 2.02709 -0.00020 0.00135 -0.00112 0.00023 2.02732 R3 2.02868 -0.00008 0.00016 -0.00019 -0.00003 2.02866 R4 2.03523 -0.00010 0.00121 -0.00035 0.00086 2.03609 R5 2.85847 0.00136 -0.00706 0.00236 -0.00471 2.85376 R6 2.90200 0.00048 -0.00849 -0.00188 -0.01037 2.89163 R7 2.05107 0.00029 0.00173 0.00253 0.00426 2.05533 R8 2.05471 -0.00020 0.00156 -0.00061 0.00095 2.05566 R9 2.05498 -0.00016 0.00170 -0.00043 0.00127 2.05625 R10 2.05011 0.00032 0.00150 0.00233 0.00382 2.05394 R11 2.86270 0.00042 -0.00661 -0.00211 -0.00872 2.85398 R12 2.48724 0.00048 -0.00154 0.00109 -0.00045 2.48679 R13 2.03468 0.00001 0.00112 0.00005 0.00117 2.03585 R14 2.02870 -0.00006 0.00020 -0.00009 0.00011 2.02882 R15 2.02700 -0.00011 0.00081 -0.00066 0.00015 2.02715 A1 2.14592 -0.00002 -0.00191 0.00145 -0.00046 2.14545 A2 2.11334 0.00010 0.00039 -0.00036 0.00002 2.11336 A3 2.02393 -0.00009 0.00153 -0.00110 0.00042 2.02435 A4 2.07352 -0.00043 0.00298 -0.00242 0.00050 2.07402 A5 2.21909 0.00012 -0.00281 0.00595 0.00308 2.22218 A6 1.99053 0.00031 -0.00023 -0.00328 -0.00356 1.98696 A7 1.99878 0.00135 -0.00533 0.01008 0.00475 2.00353 A8 1.88488 -0.00015 0.00315 0.00177 0.00493 1.88981 A9 1.89710 -0.00057 -0.00026 -0.00781 -0.00807 1.88903 A10 1.91454 -0.00073 0.00156 -0.00560 -0.00406 1.91048 A11 1.90143 -0.00016 0.00454 0.00106 0.00561 1.90704 A12 1.86226 0.00019 -0.00368 -0.00018 -0.00385 1.85841 A13 1.90287 -0.00004 0.00281 0.00130 0.00413 1.90700 A14 1.90969 -0.00050 0.00162 -0.00084 0.00074 1.91043 A15 1.99752 0.00115 -0.00069 0.00748 0.00678 2.00430 A16 1.86328 0.00015 -0.00444 0.00033 -0.00410 1.85917 A17 1.89761 -0.00064 -0.00139 -0.01210 -0.01348 1.88412 A18 1.88822 -0.00018 0.00173 0.00335 0.00504 1.89325 A19 2.21714 0.00002 -0.00023 0.00441 0.00408 2.22122 A20 1.99439 0.00009 -0.00173 -0.00466 -0.00649 1.98790 A21 2.07152 -0.00011 0.00180 0.00084 0.00254 2.07405 A22 2.11305 0.00016 -0.00064 0.00041 -0.00025 2.11280 A23 2.14684 -0.00016 -0.00029 -0.00015 -0.00047 2.14638 A24 2.02329 -0.00001 0.00093 -0.00026 0.00065 2.02394 D1 -3.13841 0.00002 -0.00452 0.01122 0.00670 -3.13171 D2 0.01434 -0.00014 0.00550 -0.01765 -0.01216 0.00218 D3 0.00167 -0.00007 -0.00115 0.00197 0.00083 0.00250 D4 -3.12877 -0.00024 0.00887 -0.02690 -0.01804 3.13638 D5 -0.13007 0.00025 0.09783 0.06796 0.16580 0.03573 D6 -2.26853 0.00039 0.09706 0.06705 0.16410 -2.10443 D7 2.00060 0.00054 0.09986 0.07039 0.17024 2.17084 D8 3.02222 0.00009 0.10745 0.04025 0.14771 -3.11325 D9 0.88377 0.00024 0.10668 0.03934 0.14601 1.02978 D10 -1.13029 0.00038 0.10948 0.04268 0.15215 -0.97814 D11 -1.02713 -0.00003 -0.01653 0.01074 -0.00579 -1.03292 D12 1.00477 -0.00014 -0.01936 0.01139 -0.00796 0.99681 D13 3.12687 0.00005 -0.01637 0.02030 0.00393 3.13081 D14 1.09516 0.00017 -0.01498 0.01588 0.00090 1.09606 D15 3.12707 0.00005 -0.01780 0.01654 -0.00128 3.12579 D16 -1.03402 0.00025 -0.01482 0.02544 0.01062 -1.02340 D17 3.12775 -0.00010 -0.01594 0.01312 -0.00282 3.12492 D18 -1.12354 -0.00022 -0.01877 0.01378 -0.00500 -1.12853 D19 0.99856 -0.00002 -0.01578 0.02268 0.00690 1.00546 D20 0.26469 -0.00052 -0.13001 -0.13866 -0.26867 -0.00399 D21 -2.89517 -0.00032 -0.14558 -0.09963 -0.24526 -3.14043 D22 -1.86737 -0.00077 -0.13214 -0.13639 -0.26851 -2.13587 D23 1.25596 -0.00057 -0.14772 -0.09737 -0.24509 1.01087 D24 2.39852 -0.00052 -0.12709 -0.13220 -0.25926 2.13926 D25 -0.76134 -0.00032 -0.14267 -0.09317 -0.23584 -0.99718 D26 3.12048 0.00032 -0.01460 0.03677 0.02219 -3.14052 D27 -0.02154 0.00013 -0.00872 0.01773 0.00903 -0.01251 D28 -0.00214 0.00011 0.00159 -0.00374 -0.00217 -0.00430 D29 3.13903 -0.00008 0.00747 -0.02277 -0.01532 3.12371 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.478678 0.001800 NO RMS Displacement 0.113686 0.001200 NO Predicted change in Energy=-7.872304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044602 -0.017816 -0.031051 2 6 0 0.005339 0.018575 1.283365 3 1 0 0.822840 -0.170516 -0.643551 4 1 0 -0.974836 0.099571 -0.553859 5 1 0 -0.908731 0.166871 1.834167 6 6 0 1.226849 -0.135662 2.157815 7 6 0 2.543099 -0.308530 1.396846 8 1 0 1.071905 -0.990158 2.812625 9 1 0 1.296792 0.738079 2.802026 10 1 0 2.479186 -1.192236 0.765190 11 1 0 2.690030 0.537622 0.730676 12 6 0 3.767218 -0.448203 2.270291 13 6 0 3.813837 -0.432217 3.585321 14 1 0 4.685192 -0.567880 1.719266 15 1 0 4.745520 -0.539895 4.107812 16 1 0 2.943740 -0.301070 4.198888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315868 0.000000 3 H 1.072814 2.101682 0.000000 4 H 1.073518 2.083913 1.820063 0.000000 5 H 2.063945 1.077451 3.041588 2.389889 0.000000 6 C 2.534090 1.510145 2.830564 3.500846 2.181050 7 C 2.969781 2.561269 2.672370 4.043224 3.511750 8 H 3.206015 2.119845 3.560758 4.087770 2.493796 9 H 3.224444 2.119402 3.594743 4.102431 2.475351 10 H 2.895302 2.802586 2.402488 3.916494 3.803666 11 H 2.892569 2.789703 2.424121 3.908089 3.782359 12 C 4.473408 3.917096 4.151741 5.546436 4.736351 13 C 5.304472 4.472904 5.186320 6.351928 5.072287 14 H 5.073177 4.736555 4.545169 6.135837 5.643141 15 H 6.352010 5.546053 6.172464 7.406927 6.135107 16 H 5.186791 4.151704 5.288145 6.172872 4.544492 6 7 8 9 10 6 C 0.000000 7 C 1.530186 0.000000 8 H 1.087634 2.152547 0.000000 9 H 1.087807 2.150163 1.742840 0.000000 10 H 2.150373 1.088123 2.492642 3.045140 0.000000 11 H 2.151961 1.086897 3.047450 2.504354 1.743002 12 C 2.561993 1.510259 2.802241 2.791597 2.116115 13 C 2.969549 2.533672 2.902852 2.884208 3.211240 14 H 3.512729 2.181691 3.798630 3.789347 2.483252 15 H 4.043135 3.500504 3.921186 3.902822 4.090837 16 H 2.672275 2.830549 2.429060 2.396558 3.577747 11 12 13 14 15 11 H 0.000000 12 C 2.121933 0.000000 13 C 3.217534 1.315953 0.000000 14 H 2.485983 1.077324 2.063935 0.000000 15 H 4.097698 2.083739 1.073604 2.389472 0.000000 16 H 3.577187 2.102201 1.072722 3.041770 1.819820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610538 -0.469342 0.004433 2 6 0 -1.860393 0.611682 -0.008868 3 1 0 -2.203228 -1.461453 0.031722 4 1 0 -3.681823 -0.400776 -0.005015 5 1 0 -2.339645 1.576503 -0.027216 6 6 0 -0.351867 0.679570 0.007798 7 6 0 0.351806 -0.679158 -0.005402 8 1 0 -0.045257 1.237913 0.889383 9 1 0 -0.027744 1.260000 -0.853229 10 1 0 0.040468 -1.253136 0.865017 11 1 0 0.033145 -1.243491 -0.877943 12 6 0 1.860580 -0.612234 -0.003532 13 6 0 2.610226 0.469297 0.003837 14 1 0 2.340246 -1.576825 -0.014066 15 1 0 3.681626 0.400539 0.003466 16 1 0 2.203328 1.461837 -0.001717 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4002847 1.6800525 1.4907536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4167974964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689003879 A.U. after 12 cycles Convg = 0.5571D-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 -0.000026898 -0.000450688 -0.000832465 2 6 -0.002389777 -0.000176282 0.000734717 3 1 -0.000106945 0.000416280 0.000091041 4 1 0.000157275 0.000076453 -0.000054613 5 1 0.000050297 0.000244017 -0.000702573 6 6 -0.000310253 0.000987150 0.002318964 7 6 0.000486629 -0.001846032 -0.002171817 8 1 0.000398599 0.000187440 -0.000405998 9 1 0.000008911 -0.000380811 -0.000521641 10 1 -0.000301898 0.000683886 0.000199107 11 1 -0.000135628 0.000176937 0.000380661 12 6 0.002044234 0.000567425 -0.000343488 13 6 0.000425361 0.000959422 0.000779246 14 1 -0.000071039 -0.000587075 0.000607987 15 1 -0.000198132 -0.000074761 0.000058871 16 1 -0.000030734 -0.000783362 -0.000137999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389777 RMS 0.000817373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002326925 RMS 0.000589510 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= 6.51D-01 RLast= 7.34D-01 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00206 0.00247 0.00506 0.01640 0.01877 Eigenvalues --- 0.03200 0.03201 0.03266 0.03367 0.03778 Eigenvalues --- 0.03903 0.05263 0.05357 0.09683 0.09702 Eigenvalues --- 0.13029 0.13102 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16059 0.16452 0.21825 0.21997 Eigenvalues --- 0.22474 0.25093 0.28875 0.30448 0.35062 Eigenvalues --- 0.35276 0.35278 0.35354 0.36353 0.36422 Eigenvalues --- 0.36456 0.36584 0.36816 0.36823 0.45927 Eigenvalues --- 0.62948 0.658301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.60802516D-05. Quartic linear search produced a step of -0.12145. Iteration 1 RMS(Cart)= 0.01448567 RMS(Int)= 0.00009604 Iteration 2 RMS(Cart)= 0.00012956 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48663 0.00079 0.00004 0.00084 0.00088 2.48751 R2 2.02732 -0.00020 -0.00003 -0.00020 -0.00023 2.02710 R3 2.02866 -0.00010 0.00000 -0.00019 -0.00018 2.02847 R4 2.03609 -0.00037 -0.00010 -0.00079 -0.00089 2.03519 R5 2.85376 0.00233 0.00057 0.00483 0.00541 2.85917 R6 2.89163 0.00232 0.00126 0.00527 0.00653 2.89816 R7 2.05533 -0.00045 -0.00052 -0.00042 -0.00094 2.05439 R8 2.05566 -0.00061 -0.00012 -0.00139 -0.00150 2.05416 R9 2.05625 -0.00065 -0.00015 -0.00147 -0.00163 2.05463 R10 2.05394 -0.00011 -0.00046 0.00030 -0.00017 2.05377 R11 2.85398 0.00231 0.00106 0.00479 0.00585 2.85983 R12 2.48679 0.00071 0.00005 0.00075 0.00080 2.48759 R13 2.03585 -0.00031 -0.00014 -0.00064 -0.00079 2.03506 R14 2.02882 -0.00014 -0.00001 -0.00027 -0.00028 2.02854 R15 2.02715 -0.00015 -0.00002 -0.00011 -0.00013 2.02702 A1 2.14545 -0.00006 0.00006 -0.00053 -0.00048 2.14497 A2 2.11336 0.00015 0.00000 0.00078 0.00077 2.11412 A3 2.02435 -0.00008 -0.00005 -0.00020 -0.00026 2.02409 A4 2.07402 -0.00029 -0.00006 -0.00073 -0.00080 2.07322 A5 2.22218 -0.00061 -0.00037 -0.00276 -0.00314 2.21904 A6 1.98696 0.00091 0.00043 0.00353 0.00396 1.99092 A7 2.00353 0.00054 -0.00058 -0.00011 -0.00069 2.00284 A8 1.88981 0.00002 -0.00060 0.00141 0.00080 1.89061 A9 1.88903 -0.00016 0.00098 -0.00011 0.00087 1.88990 A10 1.91048 -0.00053 0.00049 -0.00372 -0.00323 1.90725 A11 1.90704 -0.00009 -0.00068 0.00147 0.00078 1.90782 A12 1.85841 0.00021 0.00047 0.00122 0.00168 1.86009 A13 1.90700 -0.00021 -0.00050 0.00132 0.00082 1.90782 A14 1.91043 -0.00036 -0.00009 -0.00367 -0.00376 1.90666 A15 2.00430 0.00034 -0.00082 -0.00068 -0.00150 2.00279 A16 1.85917 0.00013 0.00050 0.00054 0.00104 1.86021 A17 1.88412 0.00022 0.00164 0.00323 0.00487 1.88899 A18 1.89325 -0.00012 -0.00061 -0.00057 -0.00119 1.89206 A19 2.22122 -0.00039 -0.00050 -0.00188 -0.00238 2.21884 A20 1.98790 0.00072 0.00079 0.00271 0.00348 1.99138 A21 2.07405 -0.00033 -0.00031 -0.00079 -0.00111 2.07295 A22 2.11280 0.00025 0.00003 0.00135 0.00133 2.11413 A23 2.14638 -0.00020 0.00006 -0.00123 -0.00122 2.14515 A24 2.02394 -0.00004 -0.00008 0.00008 -0.00005 2.02389 D1 -3.13171 -0.00042 -0.00081 -0.01229 -0.01310 3.13838 D2 0.00218 -0.00025 0.00148 -0.00546 -0.00399 -0.00182 D3 0.00250 0.00000 -0.00010 -0.00217 -0.00227 0.00023 D4 3.13638 0.00017 0.00219 0.00465 0.00684 -3.13997 D5 0.03573 -0.00029 -0.02014 0.00454 -0.01560 0.02012 D6 -2.10443 0.00002 -0.01993 0.00838 -0.01155 -2.11598 D7 2.17084 -0.00016 -0.02068 0.00628 -0.01440 2.15643 D8 -3.11325 -0.00012 -0.01794 0.01106 -0.00688 -3.12013 D9 1.02978 0.00018 -0.01773 0.01490 -0.00283 1.02695 D10 -0.97814 0.00000 -0.01848 0.01280 -0.00567 -0.98382 D11 -1.03292 0.00025 0.00070 0.01946 0.02016 -1.01276 D12 0.99681 0.00009 0.00097 0.01878 0.01974 1.01655 D13 3.13081 -0.00011 -0.00048 0.01472 0.01424 -3.13814 D14 1.09606 0.00026 -0.00011 0.01837 0.01826 1.11433 D15 3.12579 0.00010 0.00015 0.01769 0.01785 -3.13955 D16 -1.02340 -0.00011 -0.00129 0.01363 0.01235 -1.01105 D17 3.12492 0.00015 0.00034 0.01857 0.01891 -3.13936 D18 -1.12853 -0.00001 0.00061 0.01789 0.01849 -1.11004 D19 1.00546 -0.00021 -0.00084 0.01383 0.01299 1.01845 D20 -0.00399 0.00028 0.03263 -0.01311 0.01953 0.01554 D21 -3.14043 0.00006 0.02979 -0.02183 0.00796 -3.13247 D22 -2.13587 0.00016 0.03261 -0.01679 0.01583 -2.12005 D23 1.01087 -0.00006 0.02977 -0.02551 0.00426 1.01513 D24 2.13926 -0.00005 0.03149 -0.01880 0.01269 2.15195 D25 -0.99718 -0.00027 0.02864 -0.02752 0.00112 -0.99606 D26 -3.14052 -0.00020 -0.00269 -0.00554 -0.00823 3.13443 D27 -0.01251 0.00054 -0.00110 0.01204 0.01095 -0.00157 D28 -0.00430 0.00003 0.00026 0.00357 0.00383 -0.00048 D29 3.12371 0.00078 0.00186 0.02115 0.02300 -3.13647 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.059655 0.001800 NO RMS Displacement 0.014491 0.001200 NO Predicted change in Energy=-5.985221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046849 -0.028605 -0.029937 2 6 0 0.000898 0.014774 1.284813 3 1 0 0.823914 -0.170022 -0.640219 4 1 0 -0.976431 0.080918 -0.555402 5 1 0 -0.914557 0.162948 1.832416 6 6 0 1.228063 -0.120946 2.159361 7 6 0 2.544815 -0.302980 1.394453 8 1 0 1.080584 -0.966656 2.826363 9 1 0 1.297362 0.762311 2.789163 10 1 0 2.474682 -1.185150 0.762793 11 1 0 2.692726 0.543748 0.729377 12 6 0 3.771624 -0.443436 2.269359 13 6 0 3.813788 -0.441108 3.585059 14 1 0 4.691181 -0.561769 1.721505 15 1 0 4.742777 -0.554855 4.110746 16 1 0 2.938800 -0.332638 4.195974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316332 0.000000 3 H 1.072693 2.101726 0.000000 4 H 1.073421 2.084692 1.819727 0.000000 5 H 2.063484 1.076979 3.040900 2.390027 0.000000 6 C 2.535144 1.513006 2.829027 3.502925 2.185935 7 C 2.969999 2.566028 2.668159 4.043327 3.517976 8 H 3.210839 2.122569 3.566187 4.094515 2.498904 9 H 3.221766 2.121956 3.585255 4.101285 2.483382 10 H 2.885158 2.798559 2.392481 3.905221 3.801106 11 H 2.899900 2.798975 2.424401 3.915046 3.791332 12 C 4.476559 3.923985 4.150831 5.549617 4.745410 13 C 5.304985 4.476280 5.183223 6.353119 5.078768 14 H 5.079442 4.745719 4.548292 6.141594 5.653478 15 H 6.353165 5.549395 6.170677 7.408541 6.140966 16 H 5.183132 4.150520 5.280904 6.170546 4.547568 6 7 8 9 10 6 C 0.000000 7 C 1.533641 0.000000 8 H 1.087137 2.152859 0.000000 9 H 1.087012 2.153184 1.742901 0.000000 10 H 2.153367 1.087261 2.499913 3.047107 0.000000 11 H 2.152188 1.086809 3.045927 2.497505 1.742914 12 C 2.566281 1.513357 2.797447 2.801071 2.121777 13 C 2.970032 2.535374 2.884827 2.900702 3.211228 14 H 3.518412 2.186508 3.797506 3.796194 2.494112 15 H 4.043438 3.503244 3.902676 3.918213 4.092714 16 H 2.668188 2.829244 2.393905 2.423294 3.567760 11 12 13 14 15 11 H 0.000000 12 C 2.123700 0.000000 13 C 3.222055 1.316377 0.000000 14 H 2.490041 1.076908 2.063301 0.000000 15 H 4.104058 2.084768 1.073455 2.389808 0.000000 16 H 3.584118 2.101836 1.072654 3.040779 1.819609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.610416 -0.470625 -0.014997 2 6 0 1.863603 0.613147 0.005917 3 1 0 2.199277 -1.461252 -0.032108 4 1 0 3.681908 -0.406344 -0.012639 5 1 0 2.346635 1.575531 0.025421 6 6 0 0.352126 0.681140 0.007724 7 6 0 -0.351994 -0.681308 0.010018 8 1 0 0.034446 1.247858 -0.863927 9 1 0 0.037393 1.249883 0.878970 10 1 0 -0.035456 -1.251075 -0.860215 11 1 0 -0.035620 -1.246551 0.882693 12 6 0 -1.863816 -0.613232 0.007077 13 6 0 -2.610371 0.470780 -0.013448 14 1 0 -2.347309 -1.575445 0.017691 15 1 0 -3.681888 0.406638 -0.020075 16 1 0 -2.199167 1.461355 -0.029560 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3653069 1.6781960 1.4887522 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2586247341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689059431 A.U. after 12 cycles Convg = 0.5798D-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 0.000110256 0.000270781 -0.000269367 2 6 -0.000648376 0.000213572 0.000216754 3 1 -0.000152678 -0.000077031 0.000047416 4 1 0.000020471 -0.000106577 -0.000013662 5 1 -0.000000826 -0.000174218 -0.000177242 6 6 -0.000173283 -0.000096187 0.000636546 7 6 0.000231262 -0.000117691 -0.000485401 8 1 -0.000053780 0.000069881 -0.000256359 9 1 0.000190757 -0.000080278 -0.000224121 10 1 -0.000043613 0.000157307 0.000301892 11 1 0.000037210 0.000054696 0.000155432 12 6 0.000448661 -0.000377596 -0.000207651 13 6 -0.000076470 -0.000296136 0.000225923 14 1 0.000004730 0.000173403 0.000106041 15 1 -0.000020649 0.000201924 -0.000007899 16 1 0.000126328 0.000184151 -0.000048303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648376 RMS 0.000228351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000669057 RMS 0.000180136 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= 9.28D-01 RLast= 7.36D-02 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00205 0.00277 0.00496 0.01634 0.01973 Eigenvalues --- 0.03189 0.03200 0.03238 0.03691 0.03784 Eigenvalues --- 0.04246 0.05270 0.05390 0.09537 0.09694 Eigenvalues --- 0.13037 0.13168 0.15993 0.16000 0.16002 Eigenvalues --- 0.16004 0.16065 0.16261 0.21285 0.21997 Eigenvalues --- 0.22182 0.24490 0.28846 0.30414 0.35053 Eigenvalues --- 0.35182 0.35280 0.35318 0.36154 0.36412 Eigenvalues --- 0.36423 0.36584 0.36817 0.36822 0.40614 Eigenvalues --- 0.62950 0.644571000.000001000.000001000.00000 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=-2.12816638D-05. Quartic linear search produced a step of -0.05171. Iteration 1 RMS(Cart)= 0.01522597 RMS(Int)= 0.00005521 Iteration 2 RMS(Cart)= 0.00011711 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48751 0.00023 -0.00005 0.00035 0.00030 2.48781 R2 2.02710 -0.00014 0.00001 -0.00027 -0.00026 2.02683 R3 2.02847 -0.00002 0.00001 -0.00006 -0.00005 2.02842 R4 2.03519 -0.00011 0.00005 -0.00043 -0.00038 2.03481 R5 2.85917 0.00067 -0.00028 0.00245 0.00217 2.86133 R6 2.89816 0.00059 -0.00034 0.00292 0.00258 2.90074 R7 2.05439 -0.00020 0.00005 -0.00077 -0.00072 2.05367 R8 2.05416 -0.00018 0.00008 -0.00072 -0.00064 2.05351 R9 2.05463 -0.00030 0.00008 -0.00107 -0.00099 2.05364 R10 2.05377 -0.00005 0.00001 -0.00019 -0.00019 2.05359 R11 2.85983 0.00044 -0.00030 0.00224 0.00194 2.86177 R12 2.48759 0.00017 -0.00004 0.00028 0.00024 2.48783 R13 2.03506 -0.00007 0.00004 -0.00033 -0.00029 2.03477 R14 2.02854 -0.00004 0.00001 -0.00015 -0.00013 2.02840 R15 2.02702 -0.00011 0.00001 -0.00022 -0.00022 2.02681 A1 2.14497 0.00004 0.00003 0.00002 0.00005 2.14502 A2 2.11412 0.00001 -0.00004 0.00021 0.00017 2.11429 A3 2.02409 -0.00005 0.00001 -0.00022 -0.00021 2.02388 A4 2.07322 -0.00013 0.00004 -0.00043 -0.00039 2.07283 A5 2.21904 -0.00004 0.00016 -0.00118 -0.00102 2.21802 A6 1.99092 0.00017 -0.00020 0.00161 0.00141 1.99233 A7 2.00284 0.00040 0.00004 0.00012 0.00015 2.00300 A8 1.89061 -0.00017 -0.00004 -0.00043 -0.00047 1.89014 A9 1.88990 -0.00004 -0.00004 0.00058 0.00054 1.89044 A10 1.90725 -0.00010 0.00017 -0.00050 -0.00033 1.90692 A11 1.90782 -0.00025 -0.00004 -0.00127 -0.00131 1.90651 A12 1.86009 0.00015 -0.00009 0.00165 0.00157 1.86166 A13 1.90782 -0.00021 -0.00004 -0.00071 -0.00076 1.90706 A14 1.90666 -0.00007 0.00019 -0.00090 -0.00070 1.90596 A15 2.00279 0.00039 0.00008 0.00017 0.00025 2.00304 A16 1.86021 0.00015 -0.00005 0.00145 0.00140 1.86160 A17 1.88899 -0.00005 -0.00025 0.00178 0.00153 1.89052 A18 1.89206 -0.00022 0.00006 -0.00166 -0.00160 1.89046 A19 2.21884 -0.00003 0.00012 -0.00083 -0.00071 2.21813 A20 1.99138 0.00010 -0.00018 0.00127 0.00108 1.99247 A21 2.07295 -0.00007 0.00006 -0.00041 -0.00036 2.07259 A22 2.11413 0.00001 -0.00007 0.00024 0.00016 2.11430 A23 2.14515 0.00002 0.00006 -0.00012 -0.00006 2.14509 A24 2.02389 -0.00002 0.00000 -0.00009 -0.00009 2.02380 D1 3.13838 0.00011 0.00068 0.00082 0.00150 3.13988 D2 -0.00182 0.00005 0.00021 0.00087 0.00107 -0.00074 D3 0.00023 -0.00006 0.00012 -0.00146 -0.00134 -0.00112 D4 -3.13997 -0.00012 -0.00035 -0.00142 -0.00177 3.14145 D5 0.02012 0.00001 0.00081 -0.01363 -0.01282 0.00730 D6 -2.11598 -0.00001 0.00060 -0.01273 -0.01214 -2.12812 D7 2.15643 -0.00008 0.00074 -0.01476 -0.01401 2.14242 D8 -3.12013 -0.00005 0.00036 -0.01359 -0.01323 -3.13336 D9 1.02695 -0.00006 0.00015 -0.01269 -0.01254 1.01441 D10 -0.98382 -0.00014 0.00029 -0.01471 -0.01442 -0.99823 D11 -1.01276 -0.00001 -0.00104 -0.01322 -0.01426 -1.02702 D12 1.01655 0.00001 -0.00102 -0.01239 -0.01341 1.00315 D13 -3.13814 -0.00006 -0.00074 -0.01512 -0.01585 3.12920 D14 1.11433 -0.00003 -0.00094 -0.01408 -0.01502 1.09930 D15 -3.13955 -0.00001 -0.00092 -0.01325 -0.01417 3.12947 D16 -1.01105 -0.00008 -0.00064 -0.01598 -0.01662 -1.02767 D17 -3.13936 -0.00005 -0.00098 -0.01309 -0.01407 3.12976 D18 -1.11004 -0.00003 -0.00096 -0.01226 -0.01322 -1.12326 D19 1.01845 -0.00010 -0.00067 -0.01499 -0.01566 1.00279 D20 0.01554 -0.00013 -0.00101 -0.00062 -0.00163 0.01391 D21 -3.13247 0.00003 -0.00041 0.00428 0.00387 -3.12860 D22 -2.12005 -0.00009 -0.00082 -0.00116 -0.00198 -2.12202 D23 1.01513 0.00007 -0.00022 0.00374 0.00353 1.01865 D24 2.15195 -0.00012 -0.00066 -0.00293 -0.00358 2.14837 D25 -0.99606 0.00004 -0.00006 0.00198 0.00192 -0.99414 D26 3.13443 0.00026 0.00043 0.00619 0.00662 3.14105 D27 -0.00157 -0.00008 -0.00057 0.00117 0.00060 -0.00096 D28 -0.00048 0.00009 -0.00020 0.00109 0.00089 0.00041 D29 -3.13647 -0.00025 -0.00119 -0.00394 -0.00513 3.14159 Item Value Threshold Converged? Maximum Force 0.000669 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.049382 0.001800 NO RMS Displacement 0.015228 0.001200 NO Predicted change in Energy=-1.083350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045460 -0.012057 -0.030515 2 6 0 -0.001144 0.013053 1.284990 3 1 0 0.826901 -0.143890 -0.640416 4 1 0 -0.974064 0.101060 -0.556890 5 1 0 -0.918419 0.151077 1.831801 6 6 0 1.225918 -0.132350 2.160111 7 6 0 2.543278 -0.318505 1.394503 8 1 0 1.073725 -0.979973 2.822992 9 1 0 1.300680 0.748260 2.792405 10 1 0 2.473389 -1.205877 0.771058 11 1 0 2.688483 0.523455 0.722969 12 6 0 3.772729 -0.447032 2.269310 13 6 0 3.816309 -0.429777 3.584978 14 1 0 4.692622 -0.564511 1.722136 15 1 0 4.746652 -0.529848 4.110911 16 1 0 2.941778 -0.316550 4.195481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316492 0.000000 3 H 1.072554 2.101780 0.000000 4 H 1.073392 2.084908 1.819465 0.000000 5 H 2.063224 1.076776 3.040560 2.389862 0.000000 6 C 2.535689 1.514153 2.828834 3.503783 2.187762 7 C 2.970885 2.568270 2.667834 4.044214 3.520666 8 H 3.214333 2.122944 3.571435 4.097032 2.496072 9 H 3.218548 2.123104 3.578359 4.100134 2.490740 10 H 2.900401 2.805928 2.414745 3.918732 3.804059 11 H 2.885993 2.794722 2.402011 3.902654 3.791823 12 C 4.478500 3.927172 4.151662 5.551563 4.749318 13 C 5.306557 4.478726 5.183844 6.354883 5.082192 14 H 5.081970 4.749328 4.549986 6.143963 5.657551 15 H 6.354829 5.551768 6.171589 7.410331 6.144187 16 H 5.184144 4.152154 5.280948 6.171973 4.550470 6 7 8 9 10 6 C 0.000000 7 C 1.535007 0.000000 8 H 1.086755 2.153533 0.000000 9 H 1.086673 2.153176 1.743340 0.000000 10 H 2.153628 1.086738 2.494098 3.046267 0.000000 11 H 2.152802 1.086710 3.045954 2.501819 1.743321 12 C 2.568501 1.514382 2.806280 2.795242 2.123415 13 C 2.971335 2.535974 2.899156 2.888656 3.213085 14 H 3.520884 2.188045 3.805379 3.791321 2.498179 15 H 4.044649 3.504053 3.918129 3.904707 4.096262 16 H 2.668489 2.829184 2.411115 2.407415 3.568889 11 12 13 14 15 11 H 0.000000 12 C 2.123348 0.000000 13 C 3.220518 1.316502 0.000000 14 H 2.489694 1.076756 2.063069 0.000000 15 H 4.101665 2.084917 1.073386 2.389637 0.000000 16 H 3.581634 2.101818 1.072539 3.040456 1.819400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610974 -0.471343 -0.000572 2 6 0 -1.865259 0.613575 -0.003809 3 1 0 -2.198859 -1.461532 0.007118 4 1 0 -3.682506 -0.408408 -0.006140 5 1 0 -2.349610 1.575220 -0.013262 6 6 0 -0.352659 0.681790 0.003235 7 6 0 0.352449 -0.681686 0.005249 8 1 0 -0.040730 1.247926 0.876864 9 1 0 -0.032383 1.249169 -0.866455 10 1 0 0.041672 -1.244806 0.881213 11 1 0 0.030540 -1.251854 -0.862059 12 6 0 1.865265 -0.613564 -0.004752 13 6 0 2.611203 0.471209 -0.000103 14 1 0 2.349649 -1.575152 -0.016014 15 1 0 3.682704 0.408093 -0.007702 16 1 0 2.199374 1.461469 0.010947 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3574869 1.6767427 1.4874008 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1860106864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689066941 A.U. after 12 cycles Convg = 0.5963D-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 0.000018524 0.000025717 -0.000028528 2 6 0.000044803 0.000069044 -0.000003064 3 1 -0.000055096 -0.000059886 0.000006121 4 1 -0.000004347 0.000013185 -0.000006462 5 1 0.000001521 -0.000111231 0.000032443 6 6 0.000017315 -0.000068847 -0.000069391 7 6 0.000043592 0.000154681 0.000139067 8 1 0.000009438 -0.000008597 0.000019865 9 1 -0.000002649 0.000062438 -0.000070835 10 1 -0.000010033 -0.000028460 -0.000004597 11 1 0.000086693 0.000027745 0.000092825 12 6 -0.000119811 -0.000078247 -0.000048587 13 6 -0.000041478 0.000065549 0.000010448 14 1 -0.000025291 -0.000032774 -0.000066256 15 1 0.000013610 -0.000014649 0.000001943 16 1 0.000023208 -0.000015668 -0.000004993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154681 RMS 0.000055441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177217 RMS 0.000050890 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 5 6 7 Trust test= 6.93D-01 RLast= 5.63D-02 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00231 0.00340 0.00467 0.01676 0.01946 Eigenvalues --- 0.03138 0.03203 0.03305 0.03721 0.03843 Eigenvalues --- 0.04247 0.05258 0.05281 0.09535 0.09702 Eigenvalues --- 0.12958 0.13104 0.15986 0.16000 0.16000 Eigenvalues --- 0.16010 0.16060 0.16528 0.21475 0.22005 Eigenvalues --- 0.22255 0.25262 0.28753 0.30653 0.34681 Eigenvalues --- 0.35127 0.35279 0.35311 0.35933 0.36403 Eigenvalues --- 0.36423 0.36584 0.36815 0.36823 0.37902 Eigenvalues --- 0.62950 0.638681000.000001000.000001000.00000 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=-4.69037334D-06. Quartic linear search produced a step of -0.23338. Iteration 1 RMS(Cart)= 0.00703519 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00003 -0.00007 0.00014 0.00007 2.48788 R2 2.02683 -0.00004 0.00006 -0.00018 -0.00012 2.02671 R3 2.02842 0.00001 0.00001 -0.00001 0.00001 2.02842 R4 2.03481 0.00000 0.00009 -0.00016 -0.00007 2.03474 R5 2.86133 -0.00001 -0.00051 0.00084 0.00034 2.86167 R6 2.90074 -0.00009 -0.00060 0.00078 0.00017 2.90092 R7 2.05367 0.00002 0.00017 -0.00025 -0.00008 2.05359 R8 2.05351 0.00001 0.00015 -0.00026 -0.00011 2.05340 R9 2.05364 0.00003 0.00023 -0.00038 -0.00015 2.05349 R10 2.05359 -0.00002 0.00004 -0.00009 -0.00004 2.05354 R11 2.86177 -0.00018 -0.00045 0.00034 -0.00011 2.86166 R12 2.48783 0.00001 -0.00006 0.00009 0.00004 2.48787 R13 2.03477 0.00002 0.00007 -0.00008 -0.00002 2.03476 R14 2.02840 0.00001 0.00003 -0.00003 0.00000 2.02840 R15 2.02681 -0.00002 0.00005 -0.00014 -0.00009 2.02672 A1 2.14502 0.00003 -0.00001 0.00012 0.00010 2.14512 A2 2.11429 -0.00001 -0.00004 0.00003 -0.00001 2.11428 A3 2.02388 -0.00002 0.00005 -0.00014 -0.00010 2.02378 A4 2.07283 -0.00002 0.00009 -0.00014 -0.00005 2.07278 A5 2.21802 0.00011 0.00024 -0.00015 0.00008 2.21811 A6 1.99233 -0.00009 -0.00033 0.00030 -0.00003 1.99230 A7 2.00300 0.00013 -0.00004 0.00037 0.00033 2.00333 A8 1.89014 -0.00007 0.00011 -0.00051 -0.00040 1.88974 A9 1.89044 -0.00002 -0.00013 0.00023 0.00010 1.89054 A10 1.90692 -0.00003 0.00008 -0.00038 -0.00030 1.90662 A11 1.90651 -0.00005 0.00031 -0.00057 -0.00026 1.90625 A12 1.86166 0.00004 -0.00037 0.00092 0.00055 1.86221 A13 1.90706 -0.00005 0.00018 -0.00070 -0.00053 1.90654 A14 1.90596 0.00004 0.00016 0.00023 0.00039 1.90636 A15 2.00304 0.00010 -0.00006 0.00039 0.00033 2.00338 A16 1.86160 0.00004 -0.00033 0.00091 0.00059 1.86219 A17 1.89052 -0.00006 -0.00036 0.00005 -0.00031 1.89022 A18 1.89046 -0.00007 0.00037 -0.00083 -0.00045 1.89001 A19 2.21813 0.00005 0.00017 -0.00012 0.00005 2.21818 A20 1.99247 -0.00010 -0.00025 0.00002 -0.00023 1.99224 A21 2.07259 0.00004 0.00008 0.00009 0.00018 2.07277 A22 2.11430 -0.00001 -0.00004 0.00000 -0.00004 2.11426 A23 2.14509 0.00002 0.00001 0.00004 0.00006 2.14515 A24 2.02380 0.00000 0.00002 -0.00004 -0.00001 2.02378 D1 3.13988 0.00008 -0.00035 0.00277 0.00242 -3.14089 D2 -0.00074 0.00003 -0.00025 0.00064 0.00039 -0.00035 D3 -0.00112 0.00004 0.00031 0.00072 0.00104 -0.00008 D4 3.14145 -0.00001 0.00041 -0.00140 -0.00099 3.14046 D5 0.00730 0.00002 0.00299 -0.00365 -0.00065 0.00665 D6 -2.12812 0.00002 0.00283 -0.00302 -0.00019 -2.12831 D7 2.14242 0.00002 0.00327 -0.00396 -0.00069 2.14174 D8 -3.13336 -0.00003 0.00309 -0.00569 -0.00260 -3.13596 D9 1.01441 -0.00003 0.00293 -0.00507 -0.00214 1.01227 D10 -0.99823 -0.00003 0.00337 -0.00600 -0.00263 -1.00087 D11 -1.02702 0.00003 0.00333 0.00804 0.01137 -1.01565 D12 1.00315 0.00007 0.00313 0.00887 0.01200 1.01514 D13 3.12920 0.00008 0.00370 0.00824 0.01194 3.14113 D14 1.09930 0.00001 0.00351 0.00735 0.01085 1.11016 D15 3.12947 0.00005 0.00331 0.00817 0.01148 3.14095 D16 -1.02767 0.00006 0.00388 0.00754 0.01142 -1.01625 D17 3.12976 0.00001 0.00328 0.00792 0.01120 3.14096 D18 -1.12326 0.00005 0.00308 0.00874 0.01183 -1.11143 D19 1.00279 0.00006 0.00366 0.00811 0.01177 1.01456 D20 0.01391 -0.00005 0.00038 -0.00747 -0.00709 0.00682 D21 -3.12860 -0.00006 -0.00090 -0.00557 -0.00647 -3.13507 D22 -2.12202 -0.00001 0.00046 -0.00686 -0.00640 -2.12842 D23 1.01865 -0.00001 -0.00082 -0.00496 -0.00578 1.01287 D24 2.14837 0.00001 0.00084 -0.00753 -0.00669 2.14167 D25 -0.99414 0.00001 -0.00045 -0.00563 -0.00608 -1.00022 D26 3.14105 -0.00001 -0.00154 0.00227 0.00073 -3.14141 D27 -0.00096 0.00001 -0.00014 0.00060 0.00046 -0.00050 D28 0.00041 -0.00001 -0.00021 0.00029 0.00008 0.00049 D29 3.14159 0.00001 0.00120 -0.00138 -0.00018 3.14141 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.020986 0.001800 NO RMS Displacement 0.007035 0.001200 NO Predicted change in Energy=-3.105201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046538 -0.017043 -0.030616 2 6 0 -0.001570 0.012002 1.284825 3 1 0 0.825766 -0.147988 -0.640679 4 1 0 -0.975944 0.090491 -0.556753 5 1 0 -0.919251 0.146570 1.831745 6 6 0 1.226543 -0.126702 2.159866 7 6 0 2.544383 -0.311505 1.394572 8 1 0 1.077097 -0.972837 2.825194 9 1 0 1.299078 0.756213 2.789097 10 1 0 2.472366 -1.194772 0.765701 11 1 0 2.693260 0.534408 0.728871 12 6 0 3.772614 -0.449586 2.269538 13 6 0 3.816017 -0.434059 3.585252 14 1 0 4.691755 -0.572308 1.722266 15 1 0 4.745618 -0.540563 4.111231 16 1 0 2.942182 -0.315785 4.195715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316530 0.000000 3 H 1.072491 2.101820 0.000000 4 H 1.073396 2.084940 1.819361 0.000000 5 H 2.063198 1.076740 3.040515 2.389828 0.000000 6 C 2.535936 1.514331 2.829157 3.504018 2.187870 7 C 2.971656 2.568769 2.668825 4.044993 3.521039 8 H 3.214304 2.122773 3.571529 4.096731 2.495079 9 H 3.218600 2.123292 3.578403 4.100442 2.491821 10 H 2.892411 2.801098 2.405193 3.910451 3.799832 11 H 2.896103 2.800732 2.414305 3.913176 3.796971 12 C 4.479254 3.927745 4.152618 5.552333 4.749807 13 C 5.307328 4.479386 5.184779 6.355646 5.082783 14 H 5.082552 4.749744 4.550761 6.144594 5.657929 15 H 6.355606 5.552449 6.172521 7.411112 6.144832 16 H 5.184937 4.152879 5.281864 6.172740 4.551131 6 7 8 9 10 6 C 0.000000 7 C 1.535099 0.000000 8 H 1.086711 2.153363 0.000000 9 H 1.086615 2.153023 1.743615 0.000000 10 H 2.153264 1.086658 2.497508 3.045830 0.000000 11 H 2.153154 1.086688 3.046037 2.497493 1.743621 12 C 2.568804 1.514326 2.801492 2.800405 2.123080 13 C 2.971795 2.535972 2.893035 2.895788 3.214646 14 H 3.521044 2.187831 3.800346 3.796492 2.495629 15 H 4.045120 3.504018 3.911368 3.912583 4.097345 16 H 2.669054 2.829252 2.405949 2.414031 3.571883 11 12 13 14 15 11 H 0.000000 12 C 2.122947 0.000000 13 C 3.218295 1.316522 0.000000 14 H 2.491111 1.076748 2.063188 0.000000 15 H 4.099768 2.084910 1.073385 2.389783 0.000000 16 H 3.578240 2.101828 1.072493 3.040520 1.819353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611430 -0.471372 -0.004221 2 6 0 1.865611 0.613505 0.002581 3 1 0 2.199507 -1.461582 -0.010685 4 1 0 3.682972 -0.408319 -0.004283 5 1 0 2.349941 1.575151 0.008217 6 6 0 0.352817 0.681710 0.002240 7 6 0 -0.352772 -0.681621 0.002096 8 1 0 0.037457 1.248256 -0.869835 9 1 0 0.036265 1.248229 0.873780 10 1 0 -0.036881 -1.248145 -0.869735 11 1 0 -0.036755 -1.248196 0.873886 12 6 0 -1.865564 -0.613489 0.002389 13 6 0 -2.611512 0.471290 -0.004420 14 1 0 -2.349795 -1.575189 0.008694 15 1 0 -3.683034 0.408089 -0.003307 16 1 0 -2.199733 1.461563 -0.010724 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3587468 1.6762188 1.4870138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1724909611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689069850 A.U. after 12 cycles Convg = 0.6055D-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 -0.000016090 -0.000031768 0.000044249 2 6 0.000146456 -0.000039971 -0.000055635 3 1 0.000013768 0.000032706 -0.000008616 4 1 -0.000007371 0.000023826 -0.000000102 5 1 0.000004266 0.000009554 0.000052383 6 6 0.000037776 -0.000047824 -0.000152263 7 6 -0.000032854 0.000044341 0.000144728 8 1 -0.000003385 -0.000005039 0.000038879 9 1 -0.000023967 0.000048055 0.000039183 10 1 0.000039316 -0.000042823 -0.000039755 11 1 -0.000016566 0.000004654 -0.000028721 12 6 -0.000145682 -0.000017260 0.000041382 13 6 0.000010655 0.000071231 -0.000038812 14 1 -0.000007279 -0.000013951 -0.000047939 15 1 0.000012960 -0.000029881 0.000005574 16 1 -0.000012005 -0.000005851 0.000005466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152263 RMS 0.000052219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152177 RMS 0.000039464 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 5 6 7 8 Trust test= 9.37D-01 RLast= 3.84D-02 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00207 0.00289 0.00526 0.01729 0.01953 Eigenvalues --- 0.03190 0.03260 0.03331 0.03782 0.03837 Eigenvalues --- 0.04240 0.05277 0.05407 0.09612 0.09694 Eigenvalues --- 0.13000 0.13370 0.15987 0.16000 0.16000 Eigenvalues --- 0.16009 0.16066 0.16471 0.21758 0.22004 Eigenvalues --- 0.22510 0.25121 0.28849 0.30501 0.35093 Eigenvalues --- 0.35208 0.35277 0.35356 0.36259 0.36418 Eigenvalues --- 0.36424 0.36584 0.36809 0.36823 0.40603 Eigenvalues --- 0.62951 0.642711000.000001000.000001000.00000 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=-1.12780100D-06. Quartic linear search produced a step of -0.05912. Iteration 1 RMS(Cart)= 0.00351777 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48788 -0.00004 0.00000 0.00000 -0.00001 2.48788 R2 2.02671 0.00001 0.00001 -0.00003 -0.00002 2.02669 R3 2.02842 0.00001 0.00000 0.00002 0.00002 2.02844 R4 2.03474 0.00002 0.00000 0.00002 0.00003 2.03477 R5 2.86167 -0.00013 -0.00002 -0.00017 -0.00019 2.86148 R6 2.90092 -0.00015 -0.00001 -0.00034 -0.00035 2.90057 R7 2.05359 0.00003 0.00000 0.00004 0.00005 2.05363 R8 2.05340 0.00006 0.00001 0.00009 0.00010 2.05350 R9 2.05349 0.00006 0.00001 0.00007 0.00008 2.05356 R10 2.05354 0.00002 0.00000 0.00005 0.00005 2.05359 R11 2.86166 -0.00013 0.00001 -0.00033 -0.00032 2.86134 R12 2.48787 -0.00003 0.00000 0.00000 0.00000 2.48786 R13 2.03476 0.00002 0.00000 0.00003 0.00003 2.03479 R14 2.02840 0.00002 0.00000 0.00003 0.00003 2.02844 R15 2.02672 0.00001 0.00001 -0.00001 -0.00001 2.02671 A1 2.14512 0.00001 -0.00001 0.00008 0.00007 2.14519 A2 2.11428 -0.00001 0.00000 -0.00005 -0.00005 2.11423 A3 2.02378 0.00000 0.00001 -0.00003 -0.00002 2.02376 A4 2.07278 0.00002 0.00000 0.00005 0.00005 2.07283 A5 2.21811 0.00006 0.00000 0.00033 0.00033 2.21843 A6 1.99230 -0.00008 0.00000 -0.00038 -0.00038 1.99192 A7 2.00333 -0.00002 -0.00002 0.00018 0.00017 2.00349 A8 1.88974 0.00003 0.00002 0.00009 0.00011 1.88985 A9 1.89054 -0.00003 -0.00001 -0.00033 -0.00033 1.89021 A10 1.90662 0.00000 0.00002 -0.00015 -0.00013 1.90649 A11 1.90625 0.00004 0.00002 0.00016 0.00018 1.90643 A12 1.86221 -0.00002 -0.00003 0.00003 -0.00001 1.86220 A13 1.90654 0.00003 0.00003 0.00003 0.00006 1.90660 A14 1.90636 0.00001 -0.00002 0.00013 0.00011 1.90646 A15 2.00338 -0.00004 -0.00002 0.00011 0.00009 2.00346 A16 1.86219 -0.00002 -0.00003 0.00004 0.00000 1.86220 A17 1.89022 -0.00001 0.00002 -0.00033 -0.00031 1.88991 A18 1.89001 0.00003 0.00003 0.00002 0.00004 1.89005 A19 2.21818 0.00005 0.00000 0.00027 0.00027 2.21845 A20 1.99224 -0.00007 0.00001 -0.00042 -0.00040 1.99184 A21 2.07277 0.00002 -0.00001 0.00015 0.00014 2.07290 A22 2.11426 0.00000 0.00000 -0.00002 -0.00002 2.11424 A23 2.14515 0.00000 0.00000 0.00002 0.00001 2.14516 A24 2.02378 0.00000 0.00000 0.00000 0.00000 2.02379 D1 -3.14089 -0.00004 -0.00014 -0.00094 -0.00108 3.14121 D2 -0.00035 -0.00002 -0.00002 -0.00037 -0.00040 -0.00075 D3 -0.00008 0.00001 -0.00006 0.00023 0.00017 0.00009 D4 3.14046 0.00003 0.00006 0.00080 0.00086 3.14132 D5 0.00665 -0.00003 0.00004 -0.00305 -0.00302 0.00363 D6 -2.12831 -0.00003 0.00001 -0.00306 -0.00305 -2.13136 D7 2.14174 -0.00001 0.00004 -0.00296 -0.00292 2.13881 D8 -3.13596 -0.00001 0.00015 -0.00251 -0.00236 -3.13831 D9 1.01227 -0.00001 0.00013 -0.00251 -0.00239 1.00988 D10 -1.00087 0.00001 0.00016 -0.00242 -0.00226 -1.00313 D11 -1.01565 -0.00003 -0.00067 0.00024 -0.00043 -1.01609 D12 1.01514 -0.00002 -0.00071 0.00037 -0.00034 1.01481 D13 3.14113 -0.00001 -0.00071 0.00057 -0.00014 3.14099 D14 1.11016 -0.00001 -0.00064 0.00037 -0.00027 1.10988 D15 3.14095 -0.00001 -0.00068 0.00050 -0.00017 3.14078 D16 -1.01625 0.00001 -0.00068 0.00070 0.00002 -1.01622 D17 3.14096 -0.00001 -0.00066 0.00041 -0.00025 3.14071 D18 -1.11143 0.00000 -0.00070 0.00055 -0.00015 -1.11158 D19 1.01456 0.00001 -0.00070 0.00074 0.00005 1.01460 D20 0.00682 -0.00001 0.00042 -0.00614 -0.00572 0.00111 D21 -3.13507 -0.00001 0.00038 -0.00587 -0.00549 -3.14056 D22 -2.12842 -0.00002 0.00038 -0.00600 -0.00562 -2.13405 D23 1.01287 -0.00002 0.00034 -0.00574 -0.00540 1.00747 D24 2.14167 -0.00001 0.00040 -0.00588 -0.00549 2.13619 D25 -1.00022 -0.00001 0.00036 -0.00562 -0.00526 -1.00548 D26 -3.14141 -0.00002 -0.00004 -0.00036 -0.00041 3.14137 D27 -0.00050 0.00001 -0.00003 0.00068 0.00066 0.00016 D28 0.00049 -0.00002 0.00000 -0.00064 -0.00064 -0.00015 D29 3.14141 0.00001 0.00001 0.00041 0.00042 -3.14136 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.015199 0.001800 NO RMS Displacement 0.003518 0.001200 NO Predicted change in Energy=-5.755512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046424 -0.014659 -0.030843 2 6 0 -0.001602 0.010256 1.284685 3 1 0 0.826160 -0.141652 -0.641321 4 1 0 -0.975925 0.093600 -0.556682 5 1 0 -0.919476 0.141988 1.832003 6 6 0 1.226343 -0.128888 2.159714 7 6 0 2.544269 -0.312941 1.394756 8 1 0 1.077031 -0.975502 2.824504 9 1 0 1.298325 0.753720 2.789532 10 1 0 2.472778 -1.196054 0.765538 11 1 0 2.693144 0.533264 0.729382 12 6 0 3.772235 -0.451257 2.269762 13 6 0 3.816492 -0.430583 3.585375 14 1 0 4.690627 -0.578792 1.722296 15 1 0 4.746060 -0.538224 4.111220 16 1 0 2.943339 -0.307742 4.195903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316527 0.000000 3 H 1.072481 2.101848 0.000000 4 H 1.073405 2.084918 1.819346 0.000000 5 H 2.063238 1.076756 3.040564 2.389842 0.000000 6 C 2.536045 1.514228 2.829507 3.504040 2.187535 7 C 2.972036 2.568664 2.669616 4.045387 3.520750 8 H 3.215334 2.122783 3.573539 4.097563 2.493969 9 H 3.217650 2.122996 3.577063 4.099404 2.491931 10 H 2.894183 2.801295 2.408810 3.912164 3.799354 11 H 2.895409 2.800635 2.412461 3.912714 3.797353 12 C 4.479460 3.927496 4.153266 5.552538 4.749287 13 C 5.307744 4.479437 5.185607 6.355994 5.082474 14 H 5.082459 4.749262 4.551030 6.144563 5.657279 15 H 6.355997 5.552515 6.173291 7.411452 6.144576 16 H 5.185553 4.153190 5.282874 6.173229 4.551002 6 7 8 9 10 6 C 0.000000 7 C 1.534916 0.000000 8 H 1.086736 2.153127 0.000000 9 H 1.086668 2.153031 1.743675 0.000000 10 H 2.153177 1.086699 2.497217 3.045900 0.000000 11 H 2.153091 1.086715 3.045937 2.497666 1.743677 12 C 2.568579 1.514156 2.801196 2.800421 2.122735 13 C 2.971935 2.535982 2.894911 2.894323 3.216052 14 H 3.520654 2.187421 3.798725 3.797669 2.493040 15 H 4.045285 3.503970 3.912624 3.911886 4.098065 16 H 2.669480 2.829436 2.410341 2.410529 3.574622 11 12 13 14 15 11 H 0.000000 12 C 2.122850 0.000000 13 C 3.216770 1.316519 0.000000 14 H 2.492486 1.076767 2.063283 0.000000 15 H 4.098704 2.084913 1.073403 2.389911 0.000000 16 H 3.575843 2.101828 1.072488 3.040594 1.819367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611722 0.471213 -0.001391 2 6 0 -1.865500 -0.613402 0.001061 3 1 0 -2.200243 1.461614 -0.003781 4 1 0 -3.683247 0.407713 -0.000660 5 1 0 -2.349430 -1.575279 0.003754 6 6 0 -0.352805 -0.681531 0.000110 7 6 0 0.352860 0.681555 0.000852 8 1 0 -0.037617 -1.247355 -0.872526 9 1 0 -0.036243 -1.248918 0.871147 10 1 0 0.037079 1.248744 -0.870637 11 1 0 0.037028 1.247672 0.873039 12 6 0 1.865481 0.613385 0.000724 13 6 0 2.611680 -0.471237 -0.001103 14 1 0 2.349363 1.575301 0.002263 15 1 0 3.683205 -0.407759 -0.001212 16 1 0 2.200148 -1.461625 -0.002904 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613890 1.6760855 1.4869470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1746141545 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070513 A.U. after 13 cycles Convg = 0.3264D-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 -0.000005825 0.000052635 0.000048860 2 6 0.000081698 -0.000016512 -0.000038715 3 1 0.000024434 -0.000022058 -0.000005535 4 1 -0.000004845 -0.000005304 0.000003516 5 1 -0.000011654 -0.000013640 0.000021888 6 6 0.000013143 -0.000035045 -0.000082651 7 6 -0.000036975 0.000010868 0.000057022 8 1 0.000001896 0.000013775 0.000036061 9 1 -0.000016091 0.000022125 0.000029305 10 1 -0.000001596 -0.000006409 -0.000037819 11 1 -0.000003112 -0.000004005 -0.000028283 12 6 -0.000047906 0.000011507 0.000038749 13 6 0.000008939 -0.000031079 -0.000040312 14 1 0.000010543 -0.000001231 -0.000006361 15 1 0.000004656 0.000009182 -0.000001688 16 1 -0.000017305 0.000015192 0.000005964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082651 RMS 0.000029373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085756 RMS 0.000022447 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 5 6 7 8 9 Trust test= 1.15D+00 RLast= 1.51D-02 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00183 0.00263 0.00509 0.01727 0.01966 Eigenvalues --- 0.03190 0.03264 0.03370 0.03812 0.03855 Eigenvalues --- 0.04714 0.05275 0.05424 0.09555 0.09722 Eigenvalues --- 0.12991 0.13314 0.15995 0.16000 0.16003 Eigenvalues --- 0.16014 0.16070 0.16665 0.21652 0.22005 Eigenvalues --- 0.22438 0.25254 0.28866 0.30788 0.35057 Eigenvalues --- 0.35171 0.35277 0.35321 0.36136 0.36420 Eigenvalues --- 0.36422 0.36584 0.36822 0.36836 0.40444 Eigenvalues --- 0.62952 0.646341000.000001000.000001000.00000 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=-2.45183687D-07. Quartic linear search produced a step of 0.17903. Iteration 1 RMS(Cart)= 0.00157698 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48788 -0.00005 0.00000 -0.00006 -0.00006 2.48781 R2 2.02669 0.00003 0.00000 0.00005 0.00005 2.02674 R3 2.02844 0.00000 0.00000 0.00000 0.00001 2.02845 R4 2.03477 0.00002 0.00001 0.00005 0.00005 2.03483 R5 2.86148 -0.00009 -0.00003 -0.00018 -0.00022 2.86126 R6 2.90057 -0.00007 -0.00006 -0.00015 -0.00021 2.90036 R7 2.05363 0.00001 0.00001 0.00000 0.00001 2.05364 R8 2.05350 0.00003 0.00002 0.00009 0.00011 2.05362 R9 2.05356 0.00003 0.00001 0.00007 0.00008 2.05364 R10 2.05359 0.00001 0.00001 0.00002 0.00003 2.05362 R11 2.86134 -0.00004 -0.00006 -0.00004 -0.00010 2.86124 R12 2.48786 -0.00004 0.00000 -0.00004 -0.00005 2.48781 R13 2.03479 0.00001 0.00001 0.00003 0.00004 2.03483 R14 2.02844 0.00000 0.00001 0.00000 0.00001 2.02845 R15 2.02671 0.00002 0.00000 0.00004 0.00004 2.02675 A1 2.14519 -0.00001 0.00001 -0.00005 -0.00004 2.14516 A2 2.11423 0.00000 -0.00001 0.00000 -0.00001 2.11423 A3 2.02376 0.00001 0.00000 0.00005 0.00004 2.02380 A4 2.07283 0.00002 0.00001 0.00005 0.00006 2.07289 A5 2.21843 -0.00001 0.00006 -0.00002 0.00004 2.21847 A6 1.99192 -0.00001 -0.00007 -0.00003 -0.00010 1.99182 A7 2.00349 -0.00006 0.00003 -0.00012 -0.00009 2.00341 A8 1.88985 0.00003 0.00002 0.00016 0.00018 1.89003 A9 1.89021 0.00000 -0.00006 -0.00009 -0.00015 1.89006 A10 1.90649 0.00002 -0.00002 0.00008 0.00006 1.90655 A11 1.90643 0.00004 0.00003 0.00016 0.00019 1.90662 A12 1.86220 -0.00002 0.00000 -0.00020 -0.00020 1.86200 A13 1.90660 0.00002 0.00001 0.00001 0.00002 1.90662 A14 1.90646 0.00002 0.00002 0.00007 0.00009 1.90655 A15 2.00346 -0.00005 0.00002 -0.00007 -0.00005 2.00341 A16 1.86220 -0.00002 0.00000 -0.00022 -0.00022 1.86198 A17 1.88991 0.00002 -0.00006 0.00015 0.00010 1.89001 A18 1.89005 0.00002 0.00001 0.00004 0.00005 1.89010 A19 2.21845 -0.00001 0.00005 0.00000 0.00005 2.21849 A20 1.99184 0.00000 -0.00007 0.00003 -0.00004 1.99180 A21 2.07290 0.00000 0.00002 -0.00003 -0.00001 2.07289 A22 2.11424 0.00000 0.00000 0.00000 0.00000 2.11424 A23 2.14516 -0.00001 0.00000 -0.00003 -0.00003 2.14513 A24 2.02379 0.00001 0.00000 0.00003 0.00003 2.02381 D1 3.14121 0.00001 -0.00019 0.00061 0.00042 -3.14155 D2 -0.00075 0.00002 -0.00007 0.00067 0.00060 -0.00015 D3 0.00009 -0.00001 0.00003 -0.00020 -0.00017 -0.00008 D4 3.14132 0.00000 0.00015 -0.00014 0.00002 3.14133 D5 0.00363 -0.00001 -0.00054 -0.00258 -0.00312 0.00051 D6 -2.13136 -0.00001 -0.00055 -0.00272 -0.00327 -2.13463 D7 2.13881 0.00000 -0.00052 -0.00252 -0.00305 2.13577 D8 -3.13831 -0.00001 -0.00042 -0.00253 -0.00295 -3.14126 D9 1.00988 -0.00001 -0.00043 -0.00267 -0.00309 1.00679 D10 -1.00313 0.00000 -0.00041 -0.00247 -0.00287 -1.00600 D11 -1.01609 0.00000 -0.00008 0.00087 0.00079 -1.01529 D12 1.01481 -0.00001 -0.00006 0.00066 0.00060 1.01540 D13 3.14099 -0.00001 -0.00002 0.00071 0.00069 -3.14150 D14 1.10988 0.00001 -0.00005 0.00106 0.00101 1.11089 D15 3.14078 0.00000 -0.00003 0.00084 0.00081 3.14159 D16 -1.01622 0.00000 0.00000 0.00090 0.00090 -1.01532 D17 3.14071 0.00001 -0.00004 0.00095 0.00090 -3.14157 D18 -1.11158 0.00000 -0.00003 0.00073 0.00070 -1.11088 D19 1.01460 0.00000 0.00001 0.00079 0.00080 1.01540 D20 0.00111 0.00000 -0.00102 -0.00042 -0.00145 -0.00034 D21 -3.14056 0.00000 -0.00098 -0.00032 -0.00130 3.14132 D22 -2.13405 0.00000 -0.00101 -0.00050 -0.00151 -2.13555 D23 1.00747 0.00000 -0.00097 -0.00040 -0.00136 1.00611 D24 2.13619 0.00000 -0.00098 -0.00035 -0.00133 2.13486 D25 -1.00548 0.00000 -0.00094 -0.00024 -0.00119 -1.00666 D26 3.14137 0.00001 -0.00007 0.00039 0.00031 -3.14151 D27 0.00016 -0.00001 0.00012 -0.00027 -0.00015 0.00001 D28 -0.00015 0.00001 -0.00012 0.00028 0.00016 0.00001 D29 -3.14136 -0.00001 0.00008 -0.00037 -0.00030 3.14153 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006830 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-1.383352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046082 -0.013306 -0.030818 2 6 0 -0.001564 0.009249 1.284730 3 1 0 0.826838 -0.138037 -0.641329 4 1 0 -0.975689 0.094169 -0.556636 5 1 0 -0.919764 0.138380 1.832177 6 6 0 1.226348 -0.129156 2.159724 7 6 0 2.544095 -0.313565 1.394764 8 1 0 1.077271 -0.975216 2.825278 9 1 0 1.298092 0.753958 2.788960 10 1 0 2.472339 -1.196678 0.765505 11 1 0 2.693173 0.532481 0.729208 12 6 0 3.771985 -0.452093 2.269751 13 6 0 3.816499 -0.429824 3.585304 14 1 0 4.690179 -0.581159 1.722275 15 1 0 4.746087 -0.537521 4.111114 16 1 0 2.943572 -0.305147 4.195818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316495 0.000000 3 H 1.072507 2.101820 0.000000 4 H 1.073408 2.084888 1.819395 0.000000 5 H 2.063269 1.076784 3.040601 2.389876 0.000000 6 C 2.535936 1.514113 2.829414 3.503919 2.187386 7 C 2.971776 2.568403 2.669354 4.045131 3.520497 8 H 3.216284 2.122816 3.575045 4.098240 2.492889 9 H 3.216620 2.122829 3.575558 4.098586 2.492640 10 H 2.894295 2.800724 2.409890 3.911936 3.798227 11 H 2.894657 2.800711 2.410636 3.912296 3.798048 12 C 4.479150 3.927184 4.152939 5.552231 4.748961 13 C 5.307482 4.479178 5.185329 6.355731 5.082175 14 H 5.082122 4.748946 4.550646 6.144231 5.656967 15 H 6.355728 5.552260 6.172990 7.411184 6.144287 16 H 5.185330 4.152963 5.282657 6.172996 4.550701 6 7 8 9 10 6 C 0.000000 7 C 1.534806 0.000000 8 H 1.086740 2.153074 0.000000 9 H 1.086727 2.153117 1.743595 0.000000 10 H 2.153125 1.086741 2.497584 3.046015 0.000000 11 H 2.153071 1.086731 3.045948 2.497576 1.743582 12 C 2.568397 1.514103 2.800670 2.800765 2.122792 13 C 2.971795 2.535941 2.894558 2.894457 3.216536 14 H 3.520483 2.187361 3.798026 3.798238 2.492607 15 H 4.045151 3.503924 3.912181 3.912119 4.098478 16 H 2.669365 2.829409 2.410488 2.410095 3.575463 11 12 13 14 15 11 H 0.000000 12 C 2.122851 0.000000 13 C 3.216393 1.316495 0.000000 14 H 2.492872 1.076787 2.063274 0.000000 15 H 4.098372 2.084896 1.073409 2.389892 0.000000 16 H 3.575151 2.101807 1.072508 3.040598 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611568 0.471188 -0.000129 2 6 0 -1.865336 -0.613384 0.000103 3 1 0 -2.200066 1.461611 -0.000321 4 1 0 -3.683094 0.407652 -0.000240 5 1 0 -2.349196 -1.575331 0.000252 6 6 0 -0.352757 -0.681526 -0.000032 7 6 0 0.352756 0.681514 0.000222 8 1 0 -0.036950 -1.248004 -0.872026 9 1 0 -0.036788 -1.248491 0.871569 10 1 0 0.036764 1.248492 -0.871380 11 1 0 0.036950 1.247996 0.872201 12 6 0 1.865325 0.613377 -0.000038 13 6 0 2.611584 -0.471176 -0.000090 14 1 0 2.349159 1.575341 -0.000123 15 1 0 3.683110 -0.407626 -0.000201 16 1 0 2.200083 -1.461600 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618281 1.6762899 1.4871117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1825456529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.689070661 A.U. after 8 cycles Convg = 0.8478D-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 -0.000005315 -0.000004240 0.000001183 2 6 0.000008301 -0.000011583 0.000007225 3 1 0.000005438 0.000000002 -0.000000730 4 1 0.000002475 0.000007714 0.000000909 5 1 -0.000002833 0.000001031 -0.000001823 6 6 0.000001983 -0.000007952 -0.000020143 7 6 -0.000010270 -0.000005577 0.000015959 8 1 -0.000001881 0.000004471 0.000008408 9 1 0.000003823 0.000002981 0.000008000 10 1 -0.000005244 0.000003535 -0.000002821 11 1 0.000005874 0.000002316 -0.000008679 12 6 0.000001577 0.000009230 -0.000009815 13 6 0.000000155 0.000004573 -0.000002739 14 1 0.000002709 -0.000001579 0.000004468 15 1 -0.000002786 -0.000002854 -0.000001921 16 1 -0.000004006 -0.000002068 0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020143 RMS 0.000006307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013681 RMS 0.000004996 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 5 6 7 8 9 10 Trust test= 1.07D+00 RLast= 8.62D-03 DXMaxT set to 4.91D-01 Eigenvalues --- 0.00185 0.00251 0.00510 0.01721 0.01955 Eigenvalues --- 0.03199 0.03248 0.03372 0.03802 0.03852 Eigenvalues --- 0.04921 0.05265 0.05319 0.09567 0.09716 Eigenvalues --- 0.12961 0.13496 0.15991 0.16000 0.16001 Eigenvalues --- 0.16014 0.16073 0.16760 0.21880 0.22017 Eigenvalues --- 0.22689 0.25249 0.28780 0.30736 0.34887 Eigenvalues --- 0.35205 0.35268 0.35284 0.35988 0.36419 Eigenvalues --- 0.36425 0.36584 0.36819 0.36846 0.38494 Eigenvalues --- 0.62952 0.643181000.000001000.000001000.00000 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=-1.48266588D-08. Quartic linear search produced a step of 0.07262. Iteration 1 RMS(Cart)= 0.00024429 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48781 0.00000 0.00000 0.00000 0.00000 2.48781 R2 2.02674 0.00000 0.00000 0.00001 0.00001 2.02675 R3 2.02845 0.00000 0.00000 -0.00001 0.00000 2.02844 R4 2.03483 0.00000 0.00000 0.00000 0.00001 2.03483 R5 2.86126 -0.00001 -0.00002 -0.00002 -0.00003 2.86123 R6 2.90036 -0.00001 -0.00002 -0.00002 -0.00004 2.90033 R7 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R8 2.05362 0.00001 0.00001 0.00002 0.00003 2.05364 R9 2.05364 0.00000 0.00001 -0.00001 0.00000 2.05364 R10 2.05362 0.00001 0.00000 0.00002 0.00002 2.05364 R11 2.86124 -0.00001 -0.00001 -0.00002 -0.00003 2.86121 R12 2.48781 0.00000 0.00000 0.00000 0.00000 2.48781 R13 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R14 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R15 2.02675 0.00000 0.00000 0.00001 0.00001 2.02676 A1 2.14516 0.00000 0.00000 -0.00001 -0.00001 2.14514 A2 2.11423 0.00000 0.00000 0.00001 0.00001 2.11423 A3 2.02380 0.00000 0.00000 0.00000 0.00001 2.02381 A4 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A5 2.21847 -0.00001 0.00000 -0.00002 -0.00002 2.21845 A6 1.99182 0.00001 -0.00001 0.00003 0.00003 1.99185 A7 2.00341 -0.00001 -0.00001 0.00000 -0.00001 2.00340 A8 1.89003 0.00000 0.00001 0.00002 0.00003 1.89006 A9 1.89006 0.00001 -0.00001 0.00003 0.00002 1.89008 A10 1.90655 0.00001 0.00000 0.00006 0.00006 1.90661 A11 1.90662 0.00000 0.00001 -0.00005 -0.00004 1.90658 A12 1.86200 -0.00001 -0.00001 -0.00005 -0.00007 1.86194 A13 1.90662 0.00000 0.00000 -0.00003 -0.00003 1.90658 A14 1.90655 0.00001 0.00001 0.00006 0.00006 1.90662 A15 2.00341 -0.00001 0.00000 -0.00002 -0.00002 2.00339 A16 1.86198 0.00000 -0.00002 -0.00002 -0.00004 1.86194 A17 1.89001 0.00001 0.00001 0.00005 0.00005 1.89006 A18 1.89010 0.00000 0.00000 -0.00003 -0.00003 1.89007 A19 2.21849 -0.00001 0.00000 -0.00006 -0.00005 2.21844 A20 1.99180 0.00001 0.00000 0.00006 0.00006 1.99185 A21 2.07289 0.00000 0.00000 0.00000 -0.00001 2.07289 A22 2.11424 0.00000 0.00000 -0.00001 -0.00001 2.11423 A23 2.14513 0.00000 0.00000 0.00001 0.00001 2.14514 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02382 D1 -3.14155 0.00000 0.00003 -0.00010 -0.00007 3.14157 D2 -0.00015 0.00000 0.00004 0.00010 0.00014 0.00000 D3 -0.00008 0.00000 -0.00001 0.00012 0.00011 0.00003 D4 3.14133 0.00001 0.00000 0.00031 0.00031 -3.14154 D5 0.00051 0.00000 -0.00023 -0.00033 -0.00055 -0.00004 D6 -2.13463 0.00000 -0.00024 -0.00041 -0.00065 -2.13527 D7 2.13577 0.00000 -0.00022 -0.00037 -0.00059 2.13517 D8 -3.14126 0.00000 -0.00021 -0.00014 -0.00035 3.14157 D9 1.00679 0.00000 -0.00022 -0.00022 -0.00045 1.00634 D10 -1.00600 0.00000 -0.00021 -0.00019 -0.00040 -1.00640 D11 -1.01529 0.00000 0.00006 -0.00008 -0.00003 -1.01532 D12 1.01540 0.00000 0.00004 -0.00009 -0.00005 1.01535 D13 -3.14150 0.00000 0.00005 -0.00011 -0.00006 -3.14156 D14 1.11089 0.00000 0.00007 -0.00002 0.00005 1.11095 D15 3.14159 0.00000 0.00006 -0.00003 0.00003 -3.14157 D16 -1.01532 0.00000 0.00007 -0.00004 0.00002 -1.01529 D17 -3.14157 0.00000 0.00007 -0.00008 -0.00001 -3.14158 D18 -1.11088 0.00000 0.00005 -0.00009 -0.00004 -1.11091 D19 1.01540 0.00000 0.00006 -0.00010 -0.00004 1.01536 D20 -0.00034 0.00000 -0.00011 0.00033 0.00023 -0.00011 D21 3.14132 0.00000 -0.00009 0.00029 0.00019 3.14151 D22 -2.13555 0.00000 -0.00011 0.00036 0.00025 -2.13531 D23 1.00611 0.00000 -0.00010 0.00031 0.00021 1.00632 D24 2.13486 0.00000 -0.00010 0.00037 0.00027 2.13513 D25 -1.00666 0.00000 -0.00009 0.00032 0.00024 -1.00643 D26 -3.14151 0.00000 0.00002 -0.00010 -0.00008 -3.14158 D27 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 D28 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D29 3.14153 0.00000 -0.00002 0.00006 0.00003 3.14156 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000897 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-8.094364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0725 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5348 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0867 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.9084 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1363 -DE/DX = 0.0 ! ! A3 A(3,1,4) 115.9553 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.768 -DE/DX = 0.0 ! ! A5 A(1,2,6) 127.109 -DE/DX = 0.0 ! ! A6 A(5,2,6) 114.123 -DE/DX = 0.0 ! ! A7 A(2,6,7) 114.7868 -DE/DX = 0.0 ! ! A8 A(2,6,8) 108.2906 -DE/DX = 0.0 ! ! A9 A(2,6,9) 108.2924 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.237 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2412 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.6849 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.241 -DE/DX = 0.0 ! ! A14 A(6,7,11) 109.2374 -DE/DX = 0.0 ! ! A15 A(6,7,12) 114.7869 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6835 -DE/DX = 0.0 ! ! A17 A(10,7,12) 108.2894 -DE/DX = 0.0 ! ! A18 A(11,7,12) 108.2946 -DE/DX = 0.0 ! ! A19 A(7,12,13) 127.1104 -DE/DX = 0.0 ! ! A20 A(7,12,14) 114.1215 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7681 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.137 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.907 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.956 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0022 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.0083 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0043 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0149 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 0.0293 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -122.305 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 122.3704 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 180.0192 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 57.6849 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -57.6397 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -58.1719 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 58.1783 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -179.9948 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 63.6494 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -180.0004 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -58.1735 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -179.9988 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -63.6486 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 58.1783 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -0.0195 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 179.9845 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -122.3582 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 57.6458 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 122.3184 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -57.6776 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.995 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.0004 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0008 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046082 -0.013306 -0.030818 2 6 0 -0.001564 0.009249 1.284730 3 1 0 0.826838 -0.138037 -0.641329 4 1 0 -0.975689 0.094169 -0.556636 5 1 0 -0.919764 0.138380 1.832177 6 6 0 1.226348 -0.129156 2.159724 7 6 0 2.544095 -0.313565 1.394764 8 1 0 1.077271 -0.975216 2.825278 9 1 0 1.298092 0.753958 2.788960 10 1 0 2.472339 -1.196678 0.765505 11 1 0 2.693173 0.532481 0.729208 12 6 0 3.771985 -0.452093 2.269751 13 6 0 3.816499 -0.429824 3.585304 14 1 0 4.690179 -0.581159 1.722275 15 1 0 4.746087 -0.537521 4.111114 16 1 0 2.943572 -0.305147 4.195818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316495 0.000000 3 H 1.072507 2.101820 0.000000 4 H 1.073408 2.084888 1.819395 0.000000 5 H 2.063269 1.076784 3.040601 2.389876 0.000000 6 C 2.535936 1.514113 2.829414 3.503919 2.187386 7 C 2.971776 2.568403 2.669354 4.045131 3.520497 8 H 3.216284 2.122816 3.575045 4.098240 2.492889 9 H 3.216620 2.122829 3.575558 4.098586 2.492640 10 H 2.894295 2.800724 2.409890 3.911936 3.798227 11 H 2.894657 2.800711 2.410636 3.912296 3.798048 12 C 4.479150 3.927184 4.152939 5.552231 4.748961 13 C 5.307482 4.479178 5.185329 6.355731 5.082175 14 H 5.082122 4.748946 4.550646 6.144231 5.656967 15 H 6.355728 5.552260 6.172990 7.411184 6.144287 16 H 5.185330 4.152963 5.282657 6.172996 4.550701 6 7 8 9 10 6 C 0.000000 7 C 1.534806 0.000000 8 H 1.086740 2.153074 0.000000 9 H 1.086727 2.153117 1.743595 0.000000 10 H 2.153125 1.086741 2.497584 3.046015 0.000000 11 H 2.153071 1.086731 3.045948 2.497576 1.743582 12 C 2.568397 1.514103 2.800670 2.800765 2.122792 13 C 2.971795 2.535941 2.894558 2.894457 3.216536 14 H 3.520483 2.187361 3.798026 3.798238 2.492607 15 H 4.045151 3.503924 3.912181 3.912119 4.098478 16 H 2.669365 2.829409 2.410488 2.410095 3.575463 11 12 13 14 15 11 H 0.000000 12 C 2.122851 0.000000 13 C 3.216393 1.316495 0.000000 14 H 2.492872 1.076787 2.063274 0.000000 15 H 4.098372 2.084896 1.073409 2.389892 0.000000 16 H 3.575151 2.101807 1.072508 3.040598 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611568 0.471188 -0.000129 2 6 0 -1.865336 -0.613384 0.000103 3 1 0 -2.200066 1.461611 -0.000321 4 1 0 -3.683094 0.407652 -0.000240 5 1 0 -2.349196 -1.575331 0.000252 6 6 0 -0.352757 -0.681526 -0.000032 7 6 0 0.352756 0.681514 0.000222 8 1 0 -0.036950 -1.248004 -0.872026 9 1 0 -0.036788 -1.248491 0.871569 10 1 0 0.036764 1.248492 -0.871380 11 1 0 0.036950 1.247996 0.872201 12 6 0 1.865325 0.613377 -0.000038 13 6 0 2.611584 -0.471176 -0.000090 14 1 0 2.349159 1.575341 -0.000123 15 1 0 3.683110 -0.407626 -0.000201 16 1 0 2.200083 -1.461600 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3618281 1.6762899 1.4871117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10122 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66167 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51287 -0.49860 -0.48696 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52209 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89314 0.92652 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08497 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11362 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35924 1.39652 1.39911 1.43165 1.46122 Alpha virt. eigenvalues -- 1.48547 1.51028 1.51817 1.63342 1.65234 Alpha virt. eigenvalues -- 1.73447 1.75682 2.00388 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208941 0.547287 0.399104 0.397389 -0.044730 -0.070113 2 C 0.547287 5.232688 -0.051205 -0.051214 0.404359 0.277198 3 H 0.399104 -0.051205 0.465834 -0.022284 0.002247 -0.002793 4 H 0.397389 -0.051214 -0.022284 0.465048 -0.002738 0.002532 5 H -0.044730 0.404359 0.002247 -0.002738 0.462470 -0.042507 6 C -0.070113 0.277198 -0.002793 0.002532 -0.042507 5.433059 7 C -0.005774 -0.068925 0.000772 0.000057 0.002377 0.253787 8 H 0.000960 -0.048088 0.000052 -0.000051 -0.000713 0.384247 9 H 0.000966 -0.048088 0.000052 -0.000051 -0.000716 0.384250 10 H 0.000897 -0.000254 0.000416 -0.000017 -0.000004 -0.043989 11 H 0.000899 -0.000250 0.000414 -0.000017 -0.000004 -0.043997 12 C 0.000025 0.003223 0.000024 0.000000 -0.000038 -0.068927 13 C -0.000006 0.000025 -0.000001 0.000000 0.000003 -0.005773 14 H 0.000003 -0.000038 0.000004 0.000000 0.000000 0.002377 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 16 H -0.000001 0.000024 0.000000 0.000000 0.000004 0.000772 7 8 9 10 11 12 1 C -0.005774 0.000960 0.000966 0.000897 0.000899 0.000025 2 C -0.068925 -0.048088 -0.048088 -0.000254 -0.000250 0.003223 3 H 0.000772 0.000052 0.000052 0.000416 0.000414 0.000024 4 H 0.000057 -0.000051 -0.000051 -0.000017 -0.000017 0.000000 5 H 0.002377 -0.000713 -0.000716 -0.000004 -0.000004 -0.000038 6 C 0.253787 0.384247 0.384250 -0.043989 -0.043997 -0.068927 7 C 5.433066 -0.043999 -0.043989 0.384251 0.384246 0.277195 8 H -0.043999 0.508617 -0.029536 -0.002966 0.003389 -0.000250 9 H -0.043989 -0.029536 0.508627 0.003388 -0.002966 -0.000254 10 H 0.384251 -0.002966 0.003388 0.508636 -0.029538 -0.048095 11 H 0.384246 0.003389 -0.002966 -0.029538 0.508610 -0.048081 12 C 0.277195 -0.000250 -0.000254 -0.048095 -0.048081 5.232688 13 C -0.070111 0.000899 0.000897 0.000965 0.000961 0.547288 14 H -0.042510 -0.000004 -0.000004 -0.000716 -0.000713 0.404358 15 H 0.002532 -0.000017 -0.000017 -0.000051 -0.000051 -0.051213 16 H -0.002793 0.000414 0.000415 0.000052 0.000052 -0.051208 13 14 15 16 1 C -0.000006 0.000003 0.000000 -0.000001 2 C 0.000025 -0.000038 0.000000 0.000024 3 H -0.000001 0.000004 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000003 0.000000 0.000000 0.000004 6 C -0.005773 0.002377 0.000057 0.000772 7 C -0.070111 -0.042510 0.002532 -0.002793 8 H 0.000899 -0.000004 -0.000017 0.000414 9 H 0.000897 -0.000004 -0.000017 0.000415 10 H 0.000965 -0.000716 -0.000051 0.000052 11 H 0.000961 -0.000713 -0.000051 0.000052 12 C 0.547288 0.404358 -0.051213 -0.051208 13 C 5.208937 -0.044729 0.397390 0.399104 14 H -0.044729 0.462475 -0.002738 0.002247 15 H 0.397390 -0.002738 0.465044 -0.022283 16 H 0.399104 0.002247 -0.022283 0.465836 Mulliken atomic charges: 1 1 C -0.435847 2 C -0.196741 3 H 0.207363 4 H 0.211345 5 H 0.219989 6 C -0.460180 7 C -0.460181 8 H 0.227045 9 H 0.227025 10 H 0.227025 11 H 0.227046 12 C -0.196736 13 C -0.435850 14 H 0.219987 15 H 0.211347 16 H 0.207363 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017139 2 C 0.023248 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.006110 7 C -0.006111 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.023251 13 C -0.017140 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3122 YY= -35.9385 ZZ= -42.4107 XY= 0.3891 XZ= 0.0004 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5749 YY= 2.9486 ZZ= -3.5236 XY= 0.3891 XZ= 0.0004 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0001 ZZZ= 0.0007 XYY= -0.0002 XXY= -0.0002 XXZ= -0.0032 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4558 YYYY= -164.3743 ZZZZ= -56.6999 XXXY= -0.1464 XXXZ= 0.0021 YYYX= 3.2396 YYYZ= -0.0045 ZZZX= 0.0010 ZZZY= 0.0013 XXYY= -168.3196 XXZZ= -184.6300 YYZZ= -37.7082 XXYZ= -0.0053 YYXZ= 0.0006 ZZXY= 0.1450 N-N= 2.171825456529D+02 E-N=-9.725111363282D+02 KE= 2.312754734625D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# opt rhf/3-21 g geom=connectivity||Anti B reactant opt||0,1|C,-0.046081808,-0.013305 8094,-0.0308181399|C,-0.0015643049,0.0092494268,1.2847301882|H,0.82683 84988,-0.1380373194,-0.6413285477|H,-0.9756894862,0.0941692521,-0.5566 355644|H,-0.9197638882,0.1383801245,1.8321771418|C,1.2263476552,-0.129 155986,2.1597239728|C,2.5440945942,-0.3135650738,1.3947636578|H,1.0772 710515,-0.9752163322,2.8252782172|H,1.2980915353,0.7539575134,2.788960 055|H,2.4723385763,-1.1966783944,0.7655046046|H,2.6931728003,0.5324810 972,0.7292076704|C,3.7719846405,-0.4520930211,2.2697509524|C,3.8164994 452,-0.4298238563,3.5853044604|H,4.6901792009,-0.5811593193,1.72227471 5|H,4.7460866863,-0.5375208147,4.111114046|H,2.9435718628,-0.305147067 3,4.1958177204||Version=IA32W-G03RevE.01|State=1-A|HF=-231.6890707|RMS D=8.478e-009|RMSF=6.307e-006|Thermal=0.|Dipole=-0.000009,-0.0000279,-0 .0000062|PG=C01 [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 14:24:54 2011.