Entering Link 1 = C:\G03W\l1.exe PID= 5084. 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 19-Mar-2011 ****************************************** %chk=G:/comp labs/Module 3/chairboat/chair-opt2.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 C 10 B11 3 A10 2 D9 0 C 12 B12 10 A11 3 D10 0 H 12 B13 10 A12 3 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38844 B3 1.07395 B4 1.07228 B5 1.38874 B6 1.07227 B7 1.07395 B8 4.00925 B9 3.22143 B10 1.07395 B11 1.38874 B12 1.38844 B13 1.07557 B14 1.07395 B15 1.07228 A1 117.85542 A2 121.12642 A3 121.42809 A4 117.84683 A5 121.41364 A6 121.12284 A7 59.24452 A8 60.6156 A9 87.70331 A10 53.42359 A11 124.29774 A12 117.84683 A13 121.12642 A14 121.42809 D1 -179.95495 D2 0. D3 -179.9591 D4 0.00944 D5 179.95629 D6 150.29566 D7 136.95817 D8 -45.40536 D9 -177.77464 D10 59.58139 D11 -120.46238 D12 0. D13 179.95696 The following ModRedundant input section has been read: B 3 13 2.2000 F B 6 10 2.2000 F Iteration 1 RMS(Cart)= 0.04601300 RMS(Int)= 0.00286240 Iteration 2 RMS(Cart)= 0.00102745 RMS(Int)= 0.00272750 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00272750 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00272750 Iteration 1 RMS(Cart)= 0.00159828 RMS(Int)= 0.00018078 Iteration 2 RMS(Cart)= 0.00010554 RMS(Int)= 0.00018638 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00018715 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(2,3) 1.3901 estimate D2E/DX2 ! ! R3 R(2,6) 1.3905 estimate D2E/DX2 ! ! R4 R(3,4) 1.0728 estimate D2E/DX2 ! ! R5 R(3,5) 1.0723 estimate D2E/DX2 ! ! R6 R(3,13) 2.2 Frozen ! ! R7 R(3,15) 2.3798 estimate D2E/DX2 ! ! R8 R(4,12) 2.204 estimate D2E/DX2 ! ! R9 R(4,13) 2.1029 estimate D2E/DX2 ! ! R10 R(6,7) 1.0723 estimate D2E/DX2 ! ! R11 R(6,8) 1.0734 estimate D2E/DX2 ! ! R12 R(6,10) 2.2 Frozen ! ! R13 R(6,11) 2.1986 estimate D2E/DX2 ! ! R14 R(8,10) 1.9264 estimate D2E/DX2 ! ! R15 R(8,12) 2.387 estimate D2E/DX2 ! ! R16 R(9,10) 1.0723 estimate D2E/DX2 ! ! R17 R(10,11) 1.0741 estimate D2E/DX2 ! ! R18 R(10,12) 1.3891 estimate D2E/DX2 ! ! R19 R(12,13) 1.3882 estimate D2E/DX2 ! ! R20 R(12,14) 1.0756 estimate D2E/DX2 ! ! R21 R(13,15) 1.0751 estimate D2E/DX2 ! ! R22 R(13,16) 1.0723 estimate D2E/DX2 ! ! A1 A(1,2,3) 117.6292 estimate D2E/DX2 ! ! A2 A(1,2,6) 117.6206 estimate D2E/DX2 ! ! A3 A(3,2,6) 124.7502 estimate D2E/DX2 ! ! A4 A(2,3,4) 121.398 estimate D2E/DX2 ! ! A5 A(2,3,5) 121.2923 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.3097 estimate D2E/DX2 ! ! A7 A(2,6,7) 121.2637 estimate D2E/DX2 ! ! A8 A(2,6,8) 121.4227 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.3136 estimate D2E/DX2 ! ! A10 A(9,10,11) 117.4641 estimate D2E/DX2 ! ! A11 A(9,10,12) 121.4143 estimate D2E/DX2 ! ! A12 A(11,10,12) 121.1215 estimate D2E/DX2 ! ! A13 A(10,12,13) 124.318 estimate D2E/DX2 ! ! A14 A(10,12,14) 117.8366 estimate D2E/DX2 ! ! A15 A(13,12,14) 117.8453 estimate D2E/DX2 ! ! A16 A(12,13,15) 121.1401 estimate D2E/DX2 ! ! A17 A(12,13,16) 121.4209 estimate D2E/DX2 ! ! A18 A(15,13,16) 117.4383 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 179.9958 estimate D2E/DX2 ! ! D2 D(1,2,3,5) -0.0001 estimate D2E/DX2 ! ! D3 D(6,2,3,4) -0.048 estimate D2E/DX2 ! ! D4 D(6,2,3,5) 179.9562 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 0.0094 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 179.9072 estimate D2E/DX2 ! ! D7 D(3,2,6,7) -179.9469 estimate D2E/DX2 ! ! D8 D(3,2,6,8) -0.0491 estimate D2E/DX2 ! ! D9 D(9,10,12,13) 179.9706 estimate D2E/DX2 ! ! D10 D(9,10,12,14) 0.092 estimate D2E/DX2 ! ! D11 D(11,10,12,13) -0.159 estimate D2E/DX2 ! ! D12 D(11,10,12,14) 179.9625 estimate D2E/DX2 ! ! D13 D(10,12,13,15) 0.3366 estimate D2E/DX2 ! ! D14 D(10,12,13,16) -179.9604 estimate D2E/DX2 ! ! D15 D(14,12,13,15) -179.7848 estimate D2E/DX2 ! ! D16 D(14,12,13,16) -0.0819 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.043926 0.033246 0.018892 2 6 0 0.024556 0.017581 1.094169 3 6 0 1.244287 -0.000811 1.760694 4 1 0 1.295512 -0.016850 2.832141 5 1 0 2.172452 0.000535 1.223758 6 6 0 -1.218827 0.016328 1.716563 7 1 0 -2.126679 0.030311 1.146150 8 1 0 -1.309290 -0.000285 2.786025 9 1 0 -1.986115 1.715338 3.452769 10 6 0 -1.145656 1.918901 2.818772 11 1 0 -1.348863 2.209275 1.804778 12 6 0 0.157499 1.814639 3.288303 13 6 0 1.287875 2.062943 2.521625 14 1 0 0.300125 1.520303 4.312932 15 1 0 1.206706 2.363543 1.492624 16 1 0 2.273835 1.967442 2.932179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075566 0.000000 3 C 2.115633 1.390085 0.000000 4 H 3.079504 2.153383 1.072790 0.000000 5 H 2.446099 2.151869 1.072284 1.831999 0.000000 6 C 2.115873 1.390460 2.463569 2.750912 3.426935 7 H 2.445862 2.151901 3.426667 3.815256 4.299935 8 H 3.080478 2.154494 2.751738 2.605263 3.816177 9 H 4.329204 3.533860 4.030358 3.762277 5.020231 10 C 3.579124 2.821111 3.242939 3.115543 4.151390 11 H 3.140756 2.682306 3.407470 3.606082 4.197116 12 C 3.724958 2.839245 2.609705 2.203976 3.407837 13 C 3.454093 2.795909 2.200000 2.102859 2.592386 14 H 4.551457 3.562941 3.117555 2.355075 3.918967 15 H 2.992361 2.657024 2.379800 2.732848 2.566858 16 H 4.147391 3.498498 2.511248 2.214619 2.607240 6 7 8 9 10 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073410 1.832554 0.000000 9 H 2.547504 2.859995 1.961122 0.000000 10 C 2.200000 2.706814 1.926427 1.072269 0.000000 11 H 2.198569 2.405550 2.417967 1.834649 1.074148 12 C 2.756549 3.604181 2.386986 2.152206 1.389080 13 C 3.334713 4.205081 3.327474 3.421530 2.455833 14 H 3.363077 4.258869 2.689581 2.450472 2.116998 15 H 3.382717 4.083561 3.686571 3.802163 2.736783 16 H 4.181299 5.129026 4.090489 4.299040 3.421716 11 12 13 14 15 11 H 0.000000 12 C 2.150747 0.000000 13 C 2.736361 1.388236 0.000000 14 H 3.079722 1.075566 2.116339 0.000000 15 H 2.579181 2.150952 1.075078 3.080111 0.000000 16 H 3.801771 2.151523 1.072284 2.449887 1.835206 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 1 0 2.028167 -0.661013 1.045064 2 6 0 1.389669 -0.398699 0.220228 3 6 0 0.644979 -1.414967 -0.367114 4 1 0 -0.011271 -1.221073 -1.193322 5 1 0 0.703633 -2.425022 -0.011952 6 6 0 1.369768 0.932259 -0.181687 7 1 0 1.969143 1.671677 0.312046 8 1 0 0.756025 1.261015 -0.998661 9 1 0 -0.721811 2.376530 -0.352421 10 6 0 -0.727956 1.465242 0.212625 11 1 0 -0.265419 1.480265 1.181969 12 6 0 -1.313203 0.308246 -0.285761 13 6 0 -1.355109 -0.902347 0.392406 14 1 0 -1.761824 0.352836 -1.262282 15 1 0 -0.926174 -1.005527 1.372794 16 1 0 -1.819361 -1.768093 -0.037416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5231741 3.8340615 2.3568039 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 229.5458499573 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) = -231.555758009 A.U. after 14 cycles Convg = 0.1943D-08 -V/T = 2.0016 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 -- -11.17908 -11.17257 -11.16877 -11.16494 -11.16200 Alpha occ. eigenvalues -- -11.15919 -1.09925 -1.03243 -0.95898 -0.87377 Alpha occ. eigenvalues -- -0.77334 -0.74802 -0.66088 -0.64330 -0.61476 Alpha occ. eigenvalues -- -0.58682 -0.54338 -0.52539 -0.51382 -0.50340 Alpha occ. eigenvalues -- -0.45418 -0.31289 -0.26712 Alpha virt. eigenvalues -- 0.12672 0.17505 0.26956 0.28579 0.29621 Alpha virt. eigenvalues -- 0.30101 0.32243 0.35945 0.36850 0.37244 Alpha virt. eigenvalues -- 0.38395 0.39954 0.41844 0.52814 0.54539 Alpha virt. eigenvalues -- 0.58729 0.59583 0.85964 0.90553 0.91745 Alpha virt. eigenvalues -- 0.93687 0.98727 1.01039 1.02510 1.05882 Alpha virt. eigenvalues -- 1.07177 1.07391 1.12728 1.17386 1.19808 Alpha virt. eigenvalues -- 1.22077 1.28039 1.30474 1.32255 1.33892 Alpha virt. eigenvalues -- 1.37256 1.37626 1.39616 1.41520 1.43310 Alpha virt. eigenvalues -- 1.48111 1.55715 1.64845 1.66037 1.72314 Alpha virt. eigenvalues -- 1.74695 1.84500 2.00525 2.21117 2.23622 Alpha virt. eigenvalues -- 2.52119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.452588 0.405543 -0.039121 0.001803 -0.001407 -0.038594 2 C 0.405543 5.269314 0.428663 -0.049766 -0.046042 0.447404 3 C -0.039121 0.428663 5.373899 0.410255 0.390834 -0.087969 4 H 0.001803 -0.049766 0.410255 0.461630 -0.021151 0.001773 5 H -0.001407 -0.046042 0.390834 -0.021151 0.456505 0.002263 6 C -0.038594 0.447404 -0.087969 0.001773 0.002263 5.378917 7 H -0.001394 -0.046178 0.002194 0.000000 -0.000040 0.392323 8 H 0.001752 -0.049010 0.002270 0.001263 -0.000008 0.411190 9 H -0.000009 0.001121 0.000103 -0.000010 0.000000 -0.009621 10 C 0.000178 -0.030392 -0.014537 0.000384 0.000109 0.017245 11 H 0.000127 -0.005185 0.000434 0.000053 -0.000001 -0.014681 12 C -0.000070 -0.035709 -0.059455 -0.021961 0.001271 -0.043614 13 C 0.000021 -0.030629 0.053966 -0.032197 -0.002264 -0.011315 14 H 0.000001 0.000300 -0.000263 0.000776 -0.000007 0.000408 15 H 0.000300 -0.004080 -0.011369 0.001672 -0.000445 0.000462 16 H -0.000007 0.000880 -0.007562 -0.001006 -0.000231 0.000070 7 8 9 10 11 12 1 H -0.001394 0.001752 -0.000009 0.000178 0.000127 -0.000070 2 C -0.046178 -0.049010 0.001121 -0.030392 -0.005185 -0.035709 3 C 0.002194 0.002270 0.000103 -0.014537 0.000434 -0.059455 4 H 0.000000 0.001263 -0.000010 0.000384 0.000053 -0.021961 5 H -0.000040 -0.000008 0.000000 0.000109 -0.000001 0.001271 6 C 0.392323 0.411190 -0.009621 0.017245 -0.014681 -0.043614 7 H 0.461746 -0.021374 0.000065 -0.001379 -0.000900 0.001118 8 H -0.021374 0.455861 -0.003509 -0.033439 -0.000400 -0.016704 9 H 0.000065 -0.003509 0.460130 0.394303 -0.018966 -0.047609 10 C -0.001379 -0.033439 0.394303 5.412988 0.399377 0.450994 11 H -0.000900 -0.000400 -0.018966 0.399377 0.432435 -0.047670 12 C 0.001118 -0.016704 -0.047609 0.450994 -0.047670 5.351524 13 C 0.000032 0.000389 0.002282 -0.093259 0.001778 0.431724 14 H -0.000008 0.000435 -0.001139 -0.038347 0.001729 0.404130 15 H 0.000003 0.000038 -0.000001 0.001276 0.001286 -0.048455 16 H 0.000000 -0.000007 -0.000045 0.002354 -0.000005 -0.047990 13 14 15 16 1 H 0.000021 0.000001 0.000300 -0.000007 2 C -0.030629 0.000300 -0.004080 0.000880 3 C 0.053966 -0.000263 -0.011369 -0.007562 4 H -0.032197 0.000776 0.001672 -0.001006 5 H -0.002264 -0.000007 -0.000445 -0.000231 6 C -0.011315 0.000408 0.000462 0.000070 7 H 0.000032 -0.000008 0.000003 0.000000 8 H 0.000389 0.000435 0.000038 -0.000007 9 H 0.002282 -0.001139 -0.000001 -0.000045 10 C -0.093259 -0.038347 0.001276 0.002354 11 H 0.001778 0.001729 0.001286 -0.000005 12 C 0.431724 0.404130 -0.048455 -0.047990 13 C 5.364535 -0.039783 0.396253 0.391589 14 H -0.039783 0.450272 0.001776 -0.001141 15 H 0.396253 0.001776 0.436159 -0.019201 16 H 0.391589 -0.001141 -0.019201 0.454078 Mulliken atomic charges: 1 1 H 0.218290 2 C -0.256234 3 C -0.442342 4 H 0.246482 5 H 0.220613 6 C -0.446261 7 H 0.213791 8 H 0.251253 9 H 0.222905 10 C -0.467854 11 H 0.250590 12 C -0.271522 13 C -0.433121 14 H 0.220861 15 H 0.244325 16 H 0.228224 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.037944 3 C 0.024753 4 H 0.000000 5 H 0.000000 6 C 0.018783 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.005641 11 H 0.000000 12 C -0.050661 13 C 0.039428 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 585.1152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1929 Y= -0.1237 Z= 0.1816 Tot= 0.2924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9593 YY= -35.7406 ZZ= -38.6312 XY= 2.5667 XZ= 4.5263 YZ= -1.2569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5156 YY= 3.7031 ZZ= 0.8125 XY= 2.5667 XZ= 4.5263 YZ= -1.2569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8234 YYY= -0.7380 ZZZ= 1.2655 XYY= 0.3013 XXY= -2.1427 XXZ= 1.6174 XZZ= -1.8602 YZZ= 0.6015 YYZ= -0.0409 XYZ= 0.2314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.5895 YYYY= -313.3552 ZZZZ= -87.9747 XXXY= 12.8064 XXXZ= 22.7820 YYYX= 8.6120 YYYZ= -6.9238 ZZZX= 8.7095 ZZZY= -2.7297 XXYY= -119.0705 XXZZ= -80.3186 YYZZ= -71.5403 XXYZ= -1.1579 YYXZ= 8.2368 ZZXY= 1.1492 N-N= 2.295458499573D+02 E-N=-9.971490876195D+02 KE= 2.311824368937D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000136547 0.002397160 -0.000276995 2 6 -0.010724100 -0.029165809 0.004533658 3 6 -0.006408627 0.030671545 0.010749788 4 1 0.003448235 -0.036986827 -0.010793327 5 1 -0.000018150 -0.006016847 -0.000443771 6 6 0.022503864 0.006327085 0.007473557 7 1 0.000054346 0.001010122 -0.000371692 8 1 -0.002644366 -0.041625371 -0.012792502 9 1 0.000527902 0.006998178 0.001593984 10 6 0.024674688 -0.003638767 -0.012616838 11 1 -0.000908999 0.021975101 0.010953100 12 6 -0.016403234 0.056887336 0.008405314 13 6 -0.014765560 -0.031431056 -0.017837594 14 1 0.000224835 -0.001724048 0.000377397 15 1 0.000821752 0.016573482 0.009150424 16 1 -0.000519132 0.007748715 0.001895496 ------------------------------------------------------------------- Cartesian Forces: Max 0.056887336 RMS 0.016515099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030461337 RMS 0.009503565 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02215 0.02217 0.02217 0.02220 0.02226 Eigenvalues --- 0.02233 0.02239 0.02244 0.02311 0.02394 Eigenvalues --- 0.02815 0.03014 0.03428 0.04322 0.11605 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19357 Eigenvalues --- 0.21998 0.35548 0.36440 0.36535 0.36535 Eigenvalues --- 0.36741 0.36820 0.36943 0.36943 0.36945 Eigenvalues --- 0.36945 0.45675 0.47272 0.47354 0.47625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.30845195D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.04414584 RMS(Int)= 0.00142891 Iteration 2 RMS(Cart)= 0.00192349 RMS(Int)= 0.00069417 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00069417 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069417 Iteration 1 RMS(Cart)= 0.00019312 RMS(Int)= 0.00002225 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00002296 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00031 0.00000 0.00033 0.00033 2.03285 R2 2.62688 -0.01179 0.00000 -0.01156 -0.01192 2.61496 R3 2.62759 -0.02120 0.00000 -0.01941 -0.01979 2.60780 R4 2.02728 -0.01003 0.00000 -0.00871 -0.00842 2.01886 R5 2.02632 0.00020 0.00000 0.00020 0.00020 2.02653 R6 4.15740 -0.00650 0.00000 0.00000 0.00000 4.15740 R7 4.49717 0.00275 0.00000 0.03952 0.04023 4.53740 R8 4.16491 0.01708 0.00000 0.12558 0.12637 4.29128 R9 3.97383 0.01766 0.00000 0.07046 0.06961 4.04343 R10 2.02630 0.00016 0.00000 0.00017 0.00017 2.02647 R11 2.02845 -0.01192 0.00000 -0.01148 -0.01136 2.01709 R12 4.15740 0.00490 0.00000 0.00000 0.00000 4.15740 R13 4.15469 0.00986 0.00000 0.06631 0.06649 4.22118 R14 3.64042 0.03046 0.00000 0.12322 0.12273 3.76315 R15 4.51075 0.00088 0.00000 0.03814 0.03894 4.54969 R16 2.02630 -0.00080 0.00000 -0.00082 -0.00082 2.02547 R17 2.02985 -0.00662 0.00000 -0.00730 -0.00734 2.02250 R18 2.62498 -0.02103 0.00000 -0.01767 -0.01773 2.60725 R19 2.62339 -0.01448 0.00000 -0.01156 -0.01153 2.61185 R20 2.03252 0.00086 0.00000 0.00089 0.00089 2.03342 R21 2.03160 -0.00525 0.00000 -0.00685 -0.00714 2.02446 R22 2.02632 -0.00044 0.00000 -0.00045 -0.00045 2.02587 A1 2.05302 0.00634 0.00000 0.01493 0.01510 2.06811 A2 2.05287 0.00657 0.00000 0.01541 0.01557 2.06843 A3 2.17730 -0.01291 0.00000 -0.03031 -0.03151 2.14579 A4 2.11879 -0.00645 0.00000 -0.02086 -0.02200 2.09679 A5 2.11695 0.00293 0.00000 0.00981 0.00947 2.12642 A6 2.04744 0.00353 0.00000 0.01105 0.01072 2.05816 A7 2.11645 -0.00078 0.00000 0.00249 0.00239 2.11884 A8 2.11923 0.00084 0.00000 -0.00655 -0.00752 2.11170 A9 2.04751 -0.00007 0.00000 0.00398 0.00388 2.05138 A10 2.05014 -0.00079 0.00000 -0.00171 -0.00344 2.04670 A11 2.11908 -0.00100 0.00000 -0.00217 -0.00388 2.11519 A12 2.11397 0.00175 0.00000 0.00367 0.00196 2.11593 A13 2.16976 -0.00792 0.00000 -0.01323 -0.01341 2.15635 A14 2.05664 0.00403 0.00000 0.00674 0.00654 2.06317 A15 2.05679 0.00388 0.00000 0.00642 0.00620 2.06299 A16 2.11429 0.00092 0.00000 0.00149 -0.00029 2.11400 A17 2.11919 -0.00033 0.00000 -0.00063 -0.00245 2.11674 A18 2.04969 -0.00068 0.00000 -0.00136 -0.00319 2.04649 D1 3.14152 0.00125 0.00000 0.00943 0.00956 -3.13211 D2 0.00000 -0.00873 0.00000 -0.05666 -0.05665 -0.05665 D3 -0.00084 0.00828 0.00000 0.05510 0.05522 0.05438 D4 3.14083 -0.00170 0.00000 -0.01099 -0.01099 3.12984 D5 0.00016 0.00265 0.00000 0.01719 0.01719 0.01735 D6 3.13997 -0.00583 0.00000 -0.03651 -0.03635 3.10362 D7 -3.14067 -0.00439 0.00000 -0.02848 -0.02848 3.11404 D8 -0.00086 -0.01286 0.00000 -0.08217 -0.08201 -0.08287 D9 3.14108 0.00212 0.00000 0.02081 0.02090 -3.12120 D10 0.00161 0.01025 0.00000 0.05925 0.05900 0.06060 D11 -0.00277 -0.01676 0.00000 -0.09148 -0.09108 -0.09385 D12 3.14094 -0.00863 0.00000 -0.05303 -0.05298 3.08796 D13 0.00587 0.01791 0.00000 0.09038 0.08954 0.09542 D14 -3.14090 -0.00283 0.00000 -0.02536 -0.02545 3.11683 D15 -3.13784 0.00978 0.00000 0.05193 0.05145 -3.08638 D16 -0.00143 -0.01096 0.00000 -0.06381 -0.06354 -0.06497 Item Value Threshold Converged? Maximum Force 0.030478 0.000450 NO RMS Force 0.009614 0.000300 NO Maximum Displacement 0.129839 0.001800 NO RMS Displacement 0.044983 0.001200 NO Predicted change in Energy=-1.636453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.048882 0.052765 -0.001183 2 6 0 0.037361 0.002807 1.073333 3 6 0 1.246333 -0.018294 1.746223 4 1 0 1.265622 -0.076399 2.812800 5 1 0 2.183435 -0.037909 1.225186 6 6 0 -1.181515 0.014608 1.720301 7 1 0 -2.103510 0.056150 1.174266 8 1 0 -1.240582 -0.067942 2.782864 9 1 0 -1.993119 1.771316 3.462514 10 6 0 -1.150091 1.921069 2.817760 11 1 0 -1.349647 2.239975 1.815792 12 6 0 0.140620 1.835668 3.297691 13 6 0 1.261497 2.042600 2.515957 14 1 0 0.283073 1.557980 4.327475 15 1 0 1.174972 2.368994 1.499266 16 1 0 2.248011 1.989054 2.932131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075738 0.000000 3 C 2.119521 1.383778 0.000000 4 H 3.068492 2.130879 1.068333 0.000000 5 H 2.463436 2.151824 1.072392 1.834225 0.000000 6 C 2.116328 1.379989 2.428210 2.681477 3.401586 7 H 2.452445 2.143913 3.399136 3.748789 4.288279 8 H 3.070539 2.135566 2.694780 2.506398 3.761802 9 H 4.372687 3.599815 4.079511 3.802048 5.071739 10 C 3.588111 2.851807 3.263766 3.134578 4.181660 11 H 3.168780 2.734951 3.441472 3.633077 4.245025 12 C 3.750964 2.884062 2.658350 2.270847 3.461020 13 C 3.430141 2.782162 2.200000 2.139693 2.616213 14 H 4.588878 3.615021 3.174172 2.435330 3.972711 15 H 2.980661 2.659778 2.401088 2.777326 2.623985 16 H 4.146048 3.505322 2.537554 2.290289 2.650737 6 7 8 9 10 6 C 0.000000 7 H 1.072359 0.000000 8 H 1.067400 1.829653 0.000000 9 H 2.603849 2.861828 2.100264 0.000000 10 C 2.200000 2.662330 1.991375 1.071835 0.000000 11 H 2.233752 2.397698 2.504716 1.829041 1.070263 12 C 2.748174 3.565352 2.407592 2.141063 1.379697 13 C 3.273244 4.131512 3.284209 3.400307 2.433437 14 H 3.365170 4.230129 2.711267 2.444323 2.113063 15 H 3.338416 4.025334 3.663493 3.774700 2.710163 16 H 4.138674 5.075622 4.052629 4.279708 3.400706 11 12 13 14 15 11 H 0.000000 12 C 2.140184 0.000000 13 C 2.710583 1.382134 0.000000 14 H 3.072368 1.076038 2.115129 0.000000 15 H 2.547652 2.142114 1.071299 3.074410 0.000000 16 H 3.775224 2.144355 1.072044 2.448222 1.829992 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 1 0 2.119373 -0.127013 1.079907 2 6 0 1.464287 -0.045911 0.230497 3 6 0 1.001797 -1.208820 -0.359915 4 1 0 0.356924 -1.158920 -1.210199 5 1 0 1.318821 -2.177409 -0.026216 6 6 0 1.082241 1.212032 -0.189013 7 1 0 1.436751 2.096609 0.302720 8 1 0 0.461473 1.340028 -1.047854 9 1 0 -1.352839 2.122472 -0.335701 10 6 0 -1.081718 1.238649 0.206681 11 1 0 -0.670913 1.371054 1.186054 12 6 0 -1.373585 -0.017837 -0.282830 13 6 0 -1.067825 -1.188140 0.385898 14 1 0 -1.831700 -0.091742 -1.253668 15 1 0 -0.657364 -1.169526 1.375269 16 1 0 -1.331711 -2.145391 -0.018221 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915269 3.7841502 2.3586449 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 229.7766831753 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) = -231.571537356 A.U. after 15 cycles Convg = 0.4067D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000134979 0.002163406 0.000265796 2 6 -0.007552960 -0.021882749 0.001107169 3 6 -0.002219384 0.029733399 0.010950579 4 1 0.004927363 -0.032718713 -0.006551156 5 1 -0.000125167 -0.004171169 0.000355623 6 6 0.009878072 0.007007283 0.007108712 7 1 -0.000275667 -0.001096831 0.000369521 8 1 -0.004280975 -0.036281493 -0.008167924 9 1 -0.000349725 0.002069479 0.000212625 10 6 0.016012250 -0.002375840 -0.012409775 11 1 -0.000695914 0.019581815 0.007462588 12 6 -0.010331953 0.045833249 0.007884793 13 6 -0.005885133 -0.026025091 -0.015539305 14 1 0.000196405 -0.001677263 -0.000080015 15 1 0.000630019 0.014391890 0.005919362 16 1 -0.000062210 0.005448626 0.001111408 ------------------------------------------------------------------- Cartesian Forces: Max 0.045833249 RMS 0.013436235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027421077 RMS 0.007059364 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.64D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41484. Iteration 1 RMS(Cart)= 0.06373563 RMS(Int)= 0.00343235 Iteration 2 RMS(Cart)= 0.00389712 RMS(Int)= 0.00235125 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00235123 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00235123 Iteration 1 RMS(Cart)= 0.00064871 RMS(Int)= 0.00007671 Iteration 2 RMS(Cart)= 0.00004587 RMS(Int)= 0.00007927 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00007965 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 -0.00016 0.00046 0.00000 0.00046 2.03331 R2 2.61496 -0.00170 -0.01686 0.00000 -0.01799 2.59698 R3 2.60780 -0.01047 -0.02800 0.00000 -0.02919 2.57861 R4 2.01886 -0.00575 -0.01192 0.00000 -0.01084 2.00802 R5 2.02653 -0.00021 0.00029 0.00000 0.00029 2.02682 R6 4.15740 -0.00814 0.00000 0.00000 0.00000 4.15740 R7 4.53740 0.00296 0.05692 0.00000 0.05943 4.59683 R8 4.29128 0.01051 0.17879 0.00000 0.18143 4.47271 R9 4.04343 0.01425 0.09848 0.00000 0.09546 4.13889 R10 2.02647 0.00001 0.00024 0.00000 0.00024 2.02670 R11 2.01709 -0.00578 -0.01607 0.00000 -0.01564 2.00145 R12 4.15740 -0.01097 0.00000 0.00000 0.00000 4.15740 R13 4.22118 0.01440 0.09407 0.00000 0.09465 4.31583 R14 3.76315 0.02742 0.17365 0.00000 0.17201 3.93517 R15 4.54969 0.00852 0.05509 0.00000 0.05773 4.60742 R16 2.02547 0.00011 -0.00116 0.00000 -0.00116 2.02431 R17 2.02250 -0.00492 -0.01039 0.00000 -0.01057 2.01193 R18 2.60725 -0.01467 -0.02509 0.00000 -0.02524 2.58201 R19 2.61185 -0.00460 -0.01632 0.00000 -0.01629 2.59556 R20 2.03342 0.00038 0.00126 0.00000 0.00126 2.03468 R21 2.02446 -0.00248 -0.01010 0.00000 -0.01118 2.01328 R22 2.02587 0.00010 -0.00064 0.00000 -0.00064 2.02523 A1 2.06811 0.00275 0.02136 0.00000 0.02177 2.08988 A2 2.06843 0.00287 0.02203 0.00000 0.02236 2.09079 A3 2.14579 -0.00582 -0.04458 0.00000 -0.04846 2.09733 A4 2.09679 -0.00086 -0.03113 0.00000 -0.03493 2.06187 A5 2.12642 0.00037 0.01339 0.00000 0.01206 2.13848 A6 2.05816 -0.00019 0.01516 0.00000 0.01381 2.07196 A7 2.11884 0.00171 0.00338 0.00000 0.00290 2.12173 A8 2.11170 -0.00261 -0.01064 0.00000 -0.01371 2.09799 A9 2.05138 0.00075 0.00548 0.00000 0.00500 2.05638 A10 2.04670 -0.00061 -0.00487 0.00000 -0.01081 2.03589 A11 2.11519 0.00016 -0.00550 0.00000 -0.01124 2.10396 A12 2.11593 -0.00029 0.00277 0.00000 -0.00292 2.11301 A13 2.15635 -0.00461 -0.01898 0.00000 -0.01926 2.13709 A14 2.06317 0.00229 0.00925 0.00000 0.00842 2.07159 A15 2.06299 0.00209 0.00878 0.00000 0.00788 2.07087 A16 2.11400 -0.00050 -0.00041 0.00000 -0.00593 2.10807 A17 2.11674 -0.00043 -0.00347 0.00000 -0.00959 2.10716 A18 2.04649 -0.00064 -0.00452 0.00000 -0.01086 2.03564 D1 -3.13211 0.00619 0.01352 0.00000 0.01400 -3.11811 D2 -0.05665 -0.00620 -0.08015 0.00000 -0.08001 -0.13666 D3 0.05438 0.01140 0.07812 0.00000 0.07851 0.13288 D4 3.12984 -0.00098 -0.01555 0.00000 -0.01550 3.11433 D5 0.01735 0.00357 0.02432 0.00000 0.02427 0.04162 D6 3.10362 0.00041 -0.05143 0.00000 -0.05074 3.05288 D7 3.11404 -0.00165 -0.04029 0.00000 -0.04029 3.07375 D8 -0.08287 -0.00481 -0.11604 0.00000 -0.11530 -0.19817 D9 -3.12120 -0.00164 0.02957 0.00000 0.02954 -3.09167 D10 0.06060 0.00518 0.08347 0.00000 0.08220 0.14280 D11 -0.09385 -0.00951 -0.12886 0.00000 -0.12710 -0.22095 D12 3.08796 -0.00269 -0.07496 0.00000 -0.07444 3.01351 D13 0.09542 0.01448 0.12669 0.00000 0.12338 0.21880 D14 3.11683 -0.00137 -0.03601 0.00000 -0.03592 3.08091 D15 -3.08638 0.00767 0.07280 0.00000 0.07075 -3.01563 D16 -0.06497 -0.00819 -0.08990 0.00000 -0.08855 -0.15352 Item Value Threshold Converged? Maximum Force 0.026338 0.000450 NO RMS Force 0.006927 0.000300 NO Maximum Displacement 0.192157 0.001800 NO RMS Displacement 0.065548 0.001200 NO Predicted change in Energy=-1.379018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.059082 0.075733 -0.028049 2 6 0 0.058423 -0.018768 1.043776 3 6 0 1.250731 -0.044096 1.726675 4 1 0 1.221094 -0.160130 2.782501 5 1 0 2.199375 -0.096210 1.228969 6 6 0 -1.122396 0.015856 1.726744 7 1 0 -2.062987 0.098013 1.218055 8 1 0 -1.138897 -0.156658 2.771591 9 1 0 -2.000786 1.851054 3.478800 10 6 0 -1.159999 1.925092 2.819174 11 1 0 -1.354422 2.285236 1.836312 12 6 0 0.114188 1.864673 3.308746 13 6 0 1.219484 2.012666 2.506900 14 1 0 0.258385 1.608868 4.344637 15 1 0 1.125028 2.375480 1.509663 16 1 0 2.205039 2.015631 2.927880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075983 0.000000 3 C 2.124486 1.374260 0.000000 4 H 3.050425 2.096414 1.062596 0.000000 5 H 2.488074 2.150342 1.072545 1.837004 0.000000 6 C 2.116311 1.364543 2.373884 2.576342 3.360729 7 H 2.460986 2.131759 3.355536 3.646823 4.266799 8 H 3.054037 2.106641 2.610526 2.360019 3.677962 9 H 4.437658 3.696745 4.151374 3.861374 5.147323 10 C 3.607348 2.900893 3.298921 3.165296 4.230817 11 H 3.218033 2.816501 3.496374 3.675373 4.320836 12 C 3.786495 2.946277 2.727285 2.366855 3.538155 13 C 3.394733 2.759623 2.200000 2.190206 2.653423 14 H 4.637952 3.685765 3.251272 2.548810 4.047483 15 H 2.964732 2.662165 2.432539 2.838779 2.709662 16 H 4.135922 3.506649 2.568282 2.392325 2.710389 6 7 8 9 10 6 C 0.000000 7 H 1.072486 0.000000 8 H 1.059122 1.825451 0.000000 9 H 2.685000 2.861466 2.296498 0.000000 10 C 2.200000 2.591753 2.082400 1.071220 0.000000 11 H 2.283840 2.380808 2.623745 1.817710 1.064669 12 C 2.729468 3.497451 2.438142 2.121843 1.366340 13 C 3.174949 4.012685 3.215275 3.367618 2.401484 14 H 3.361191 4.176956 2.746626 2.431498 2.106857 15 H 3.265864 3.928782 3.623471 3.731385 2.671894 16 H 4.063699 4.981647 3.990636 4.244945 3.368010 11 12 13 14 15 11 H 0.000000 12 C 2.121732 0.000000 13 C 2.673757 1.373513 0.000000 14 H 3.057828 1.076707 2.112827 0.000000 15 H 2.502501 2.125893 1.065382 3.061999 0.000000 16 H 3.732823 2.130611 1.071704 2.441744 1.818586 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 1 0 2.090486 0.294354 1.125658 2 6 0 1.474560 0.234211 0.245455 3 6 0 1.252212 -0.984681 -0.349065 4 1 0 0.657917 -1.011787 -1.229514 5 1 0 1.766246 -1.876132 -0.046679 6 6 0 0.816751 1.344085 -0.198893 7 1 0 0.926282 2.293835 0.287115 8 1 0 0.274010 1.313618 -1.107872 9 1 0 -1.826627 1.799858 -0.317428 10 6 0 -1.321211 1.006410 0.194927 11 1 0 -0.993604 1.211061 1.187052 12 6 0 -1.379911 -0.274057 -0.278192 13 6 0 -0.795324 -1.329624 0.377991 14 1 0 -1.828008 -0.449232 -1.241427 15 1 0 -0.444062 -1.222868 1.378119 16 1 0 -0.905104 -2.330768 0.011644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7419731 3.6899627 2.3625349 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 230.2886695690 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) = -231.584959733 A.U. after 14 cycles Convg = 0.5882D-08 -V/T = 2.0008 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000182275 0.001796528 0.001034087 2 6 -0.003644576 -0.010951130 -0.005958586 3 6 0.005892366 0.027977114 0.011877623 4 1 0.007408508 -0.027622661 -0.000575467 5 1 -0.000012914 -0.001502551 0.001512669 6 6 -0.011849567 0.006620572 0.005888936 7 1 -0.000923990 -0.004510021 0.001071364 8 1 -0.006285891 -0.029870145 -0.001367701 9 1 -0.002383759 -0.004111901 -0.001017749 10 6 0.004030515 0.001325978 -0.011272743 11 1 -0.000790856 0.016019055 0.001720323 12 6 -0.002139744 0.030365033 0.009703118 13 6 0.009035498 -0.018133628 -0.012492059 14 1 0.000130587 -0.001591855 -0.000653214 15 1 0.000248083 0.011515804 0.000249520 16 1 0.001103466 0.002673810 0.000279879 ------------------------------------------------------------------- Cartesian Forces: Max 0.030365033 RMS 0.010497574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031760509 RMS 0.008795393 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00973 0.02221 0.02245 0.02248 0.02256 Eigenvalues --- 0.02281 0.02307 0.02346 0.02447 0.02644 Eigenvalues --- 0.02888 0.03192 0.03811 0.07213 0.13680 Eigenvalues --- 0.15887 0.15954 0.15968 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17091 0.20769 Eigenvalues --- 0.23109 0.35168 0.36223 0.36530 0.36536 Eigenvalues --- 0.36766 0.36834 0.36943 0.36944 0.36945 Eigenvalues --- 0.37076 0.46235 0.46946 0.47350 0.53843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.28265525D-02. Quartic linear search produced a step of 0.65093. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.16611309 RMS(Int)= 0.01703224 Iteration 2 RMS(Cart)= 0.05688693 RMS(Int)= 0.00320180 Iteration 3 RMS(Cart)= 0.00141687 RMS(Int)= 0.00297921 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00297921 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00297921 Iteration 1 RMS(Cart)= 0.00024899 RMS(Int)= 0.00002046 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00002115 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 -0.00087 0.00030 -0.00088 -0.00058 2.03273 R2 2.59698 0.01573 -0.01171 0.00714 -0.00483 2.59214 R3 2.57861 0.00670 -0.01900 -0.00835 -0.02765 2.55096 R4 2.00802 0.00008 -0.00706 -0.00707 -0.01446 1.99356 R5 2.02682 -0.00064 0.00019 -0.00068 -0.00049 2.02633 R6 4.15740 -0.00808 0.00000 0.00000 0.00000 4.15740 R7 4.59683 0.00131 0.03869 0.01615 0.05339 4.65022 R8 4.47271 0.00029 0.11810 0.04707 0.16581 4.63852 R9 4.13889 0.00943 0.06213 0.09738 0.16060 4.29949 R10 2.02670 -0.00004 0.00016 0.00007 0.00022 2.02693 R11 2.00145 0.00213 -0.01018 -0.00604 -0.01555 1.98590 R12 4.15740 -0.03176 0.00000 0.00000 0.00000 4.15740 R13 4.31583 0.02208 0.06161 0.18736 0.25124 4.56707 R14 3.93517 0.02218 0.11197 0.18259 0.29223 4.22739 R15 4.60742 0.02190 0.03758 0.18406 0.22234 4.82976 R16 2.02431 0.00153 -0.00076 0.00133 0.00057 2.02488 R17 2.01193 -0.00288 -0.00688 -0.00966 -0.01748 1.99445 R18 2.58201 -0.00404 -0.01643 -0.01832 -0.03483 2.54718 R19 2.59556 0.01212 -0.01060 0.00308 -0.00748 2.58808 R20 2.03468 -0.00023 0.00082 0.00039 0.00121 2.03589 R21 2.01328 0.00311 -0.00728 -0.00073 -0.00736 2.00592 R22 2.02523 0.00113 -0.00042 0.00109 0.00068 2.02590 A1 2.08988 -0.00257 0.01417 0.00467 0.01764 2.10752 A2 2.09079 -0.00410 0.01455 0.00137 0.01504 2.10584 A3 2.09733 0.00649 -0.03155 -0.00899 -0.04222 2.05511 A4 2.06187 0.00713 -0.02274 0.00018 -0.02921 2.03265 A5 2.13848 -0.00330 0.00785 -0.00705 -0.00614 2.13234 A6 2.07196 -0.00605 0.00899 -0.01342 -0.01188 2.06009 A7 2.12173 0.00444 0.00188 0.01385 0.01530 2.13703 A8 2.09799 -0.00530 -0.00892 -0.01811 -0.02813 2.06987 A9 2.05638 0.00149 0.00325 0.00710 0.00991 2.06630 A10 2.03589 -0.00035 -0.00703 -0.00062 -0.01064 2.02525 A11 2.10396 0.00349 -0.00731 0.00887 -0.00128 2.10267 A12 2.11301 -0.00120 -0.00190 0.00069 -0.00302 2.10998 A13 2.13709 0.00118 -0.01254 -0.00816 -0.02150 2.11559 A14 2.07159 -0.00077 0.00548 0.00227 0.00625 2.07784 A15 2.07087 -0.00073 0.00513 0.00231 0.00620 2.07707 A16 2.10807 -0.00185 -0.00386 -0.01125 -0.02421 2.08387 A17 2.10716 0.00023 -0.00624 -0.00674 -0.02188 2.08528 A18 2.03564 -0.00083 -0.00707 -0.01010 -0.02719 2.00844 D1 -3.11811 0.01480 0.00911 0.11732 0.12386 -2.99425 D2 -0.13666 -0.00198 -0.05208 -0.03212 -0.08302 -0.21968 D3 0.13288 0.01693 0.05110 0.14831 0.19678 0.32966 D4 3.11433 0.00015 -0.01009 -0.00112 -0.01010 3.10423 D5 0.04162 0.00498 0.01580 0.04615 0.06184 0.10346 D6 3.05288 0.01085 -0.03303 0.07270 0.03822 3.09111 D7 3.07375 0.00295 -0.02623 0.01535 -0.01083 3.06292 D8 -0.19817 0.00882 -0.07505 0.04190 -0.03445 -0.23262 D9 -3.09167 -0.00574 0.01923 -0.04100 -0.02198 -3.11364 D10 0.14280 -0.00168 0.05350 0.00446 0.05737 0.20017 D11 -0.22095 0.00266 -0.08274 -0.00198 -0.08241 -0.30336 D12 3.01351 0.00672 -0.04846 0.04348 -0.00307 3.01045 D13 0.21880 0.01035 0.08031 0.11472 0.19395 0.41275 D14 3.08091 -0.00016 -0.02338 -0.00572 -0.02728 3.05364 D15 -3.01563 0.00629 0.04606 0.06928 0.11464 -2.90099 D16 -0.15352 -0.00422 -0.05764 -0.05116 -0.10658 -0.26010 Item Value Threshold Converged? Maximum Force 0.024351 0.000450 NO RMS Force 0.007703 0.000300 NO Maximum Displacement 0.533328 0.001800 NO RMS Displacement 0.218004 0.001200 NO Predicted change in Energy=-2.452301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162947 0.112124 -0.016658 2 6 0 -0.074658 -0.039754 1.044574 3 6 0 1.143293 0.057305 1.668068 4 1 0 1.178010 -0.237553 2.680373 5 1 0 2.064480 0.087514 1.120073 6 6 0 -1.174966 -0.115327 1.822951 7 1 0 -2.167704 -0.122172 1.416870 8 1 0 -1.053216 -0.310250 2.848409 9 1 0 -1.956011 1.840837 3.196576 10 6 0 -1.036780 1.918038 2.651402 11 1 0 -1.111273 2.295692 1.668683 12 6 0 0.145381 1.901681 3.298772 13 6 0 1.327957 2.031900 2.620366 14 1 0 0.167992 1.625107 4.339767 15 1 0 1.335173 2.510597 1.672973 16 1 0 2.246612 2.096702 3.169175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075674 0.000000 3 C 2.132503 1.371703 0.000000 4 H 3.032230 2.069817 1.054944 0.000000 5 H 2.500838 2.144250 1.072287 1.823742 0.000000 6 C 2.111890 1.349911 2.329831 2.507311 3.321023 7 H 2.475672 2.127496 3.325359 3.578206 4.247757 8 H 3.029783 2.069919 2.520506 2.238726 3.586836 9 H 4.065513 3.421582 3.888831 3.795821 4.852871 10 C 3.338181 2.709340 3.030180 3.090746 3.913260 11 H 2.916790 2.630283 3.177018 3.561133 3.906717 12 C 3.780166 2.983118 2.656453 2.454600 3.423576 13 C 3.586395 2.956721 2.200000 2.275193 2.563978 14 H 4.623535 3.699857 3.247644 2.691325 4.040705 15 H 3.294221 2.981074 2.460790 2.931192 2.590158 16 H 4.460275 3.803507 2.762205 2.613347 2.875557 6 7 8 9 10 6 C 0.000000 7 H 1.072603 0.000000 8 H 1.050895 1.823940 0.000000 9 H 2.514648 2.658113 2.358693 0.000000 10 C 2.200000 2.639226 2.237040 1.071523 0.000000 11 H 2.416789 2.650570 2.861128 1.804143 1.055419 12 C 2.826603 3.603873 2.555797 2.104756 1.347910 13 C 3.392798 4.278794 3.347784 3.339607 2.367680 14 H 3.341708 4.129381 2.731502 2.421738 2.094722 15 H 3.635763 4.389443 3.878560 3.688067 2.633365 16 H 4.290989 5.242152 4.096971 4.210494 3.328765 11 12 13 14 15 11 H 0.000000 12 C 2.095619 0.000000 13 C 2.631564 1.369554 0.000000 14 H 3.036593 1.077346 2.113609 0.000000 15 H 2.455871 2.104663 1.061487 3.042728 0.000000 16 H 3.683269 2.114237 1.072062 2.431738 1.800181 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 1 0 1.936510 -0.674254 1.199994 2 6 0 1.427491 -0.476372 0.273270 3 6 0 0.544934 -1.386536 -0.250433 4 1 0 0.189259 -1.189965 -1.223964 5 1 0 0.473943 -2.390717 0.118862 6 6 0 1.472934 0.750159 -0.288705 7 1 0 2.082285 1.540753 0.103889 8 1 0 1.002779 0.895708 -1.217226 9 1 0 -0.436332 2.372208 -0.071654 10 6 0 -0.542903 1.382499 0.324931 11 1 0 -0.249661 1.252226 1.330390 12 6 0 -1.341096 0.483872 -0.285166 13 6 0 -1.513767 -0.774730 0.226480 14 1 0 -1.721557 0.704770 -1.268593 15 1 0 -1.346067 -0.944217 1.260843 16 1 0 -2.216712 -1.439864 -0.234804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9633007 3.5730646 2.3701059 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 230.9091602088 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) = -231.591985634 A.U. after 14 cycles Convg = 0.7286D-08 -V/T = 2.0002 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000187887 0.000880285 0.001179879 2 6 0.012773309 0.000823755 -0.015105888 3 6 0.028534723 0.011991328 0.003871635 4 1 0.010271326 -0.019449157 0.005138090 5 1 0.000776711 -0.004614903 0.001026743 6 6 -0.018728180 0.020117232 0.006463323 7 1 -0.000676974 -0.002264209 0.001733615 8 1 -0.005423441 -0.022349762 0.010484016 9 1 -0.002473949 0.003505760 0.000516017 10 6 -0.032024417 -0.003042695 -0.000268964 11 1 -0.001715226 0.011528224 -0.008299102 12 6 0.001197631 0.013288188 0.017066866 13 6 0.002147623 -0.008336738 -0.014728515 14 1 0.000547935 -0.000778211 -0.000929348 15 1 0.000189877 0.007814744 -0.005797885 16 1 0.004415164 -0.009113842 -0.002350482 ------------------------------------------------------------------- Cartesian Forces: Max 0.032024417 RMS 0.010770529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067387285 RMS 0.017715810 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 2.87D-01 RLast= 6.36D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01260 0.02231 0.02257 0.02278 0.02296 Eigenvalues --- 0.02326 0.02489 0.02594 0.02600 0.02731 Eigenvalues --- 0.03024 0.03782 0.03981 0.14100 0.14682 Eigenvalues --- 0.15681 0.15872 0.15896 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16101 0.20455 0.22672 Eigenvalues --- 0.32192 0.35761 0.36256 0.36533 0.36537 Eigenvalues --- 0.36800 0.36942 0.36944 0.36945 0.37067 Eigenvalues --- 0.38970 0.46971 0.47328 0.53628 0.64577 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94483924D-02. Quartic linear search produced a step of -0.32295. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.11527528 RMS(Int)= 0.00457676 Iteration 2 RMS(Cart)= 0.01055676 RMS(Int)= 0.00078602 Iteration 3 RMS(Cart)= 0.00012179 RMS(Int)= 0.00078464 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00078464 Iteration 1 RMS(Cart)= 0.00017408 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 -0.00106 0.00019 -0.00194 -0.00175 2.03098 R2 2.59214 0.01327 0.00156 0.02121 0.02298 2.61512 R3 2.55096 0.03923 0.00893 0.01888 0.02801 2.57897 R4 1.99356 0.00719 0.00467 -0.00066 0.00354 1.99710 R5 2.02633 0.00001 0.00016 -0.00090 -0.00075 2.02558 R6 4.15740 -0.06739 0.00000 0.00000 0.00000 4.15740 R7 4.65022 0.03115 -0.01724 0.15623 0.13761 4.78783 R8 4.63852 0.04310 -0.05355 0.19296 0.13891 4.77744 R9 4.29949 0.00940 -0.05187 0.14681 0.09635 4.39584 R10 2.02693 -0.00002 -0.00007 0.00001 -0.00006 2.02687 R11 1.98590 0.01228 0.00502 0.00469 0.00989 1.99579 R12 4.15740 0.01717 0.00000 0.00000 0.00000 4.15740 R13 4.56707 -0.00521 -0.08114 0.16167 0.08128 4.64835 R14 4.22739 0.00131 -0.09437 0.20455 0.10967 4.33706 R15 4.82976 -0.01690 -0.07180 0.09934 0.02709 4.85685 R16 2.02488 0.00213 -0.00018 0.00341 0.00323 2.02811 R17 1.99445 0.01413 0.00565 0.00122 0.00653 2.00098 R18 2.54718 0.03967 0.01125 0.00592 0.01716 2.56434 R19 2.58808 0.00586 0.00242 0.01191 0.01434 2.60242 R20 2.03589 -0.00069 -0.00039 -0.00035 -0.00074 2.03515 R21 2.00592 -0.00526 0.00238 -0.00120 0.00187 2.00779 R22 2.02590 0.00203 -0.00022 0.00291 0.00269 2.02860 A1 2.10752 -0.01318 -0.00570 -0.01678 -0.02253 2.08499 A2 2.10584 -0.00630 -0.00486 -0.01163 -0.01639 2.08944 A3 2.05511 0.01995 0.01363 0.02565 0.04005 2.09516 A4 2.03265 0.00105 0.00943 0.01312 0.02504 2.05769 A5 2.13234 0.00418 0.00198 -0.00790 -0.00417 2.12816 A6 2.06009 0.00237 0.00384 -0.01912 -0.01343 2.04665 A7 2.13703 -0.00702 -0.00494 0.00053 -0.00578 2.13125 A8 2.06987 0.01437 0.00908 -0.00011 0.00777 2.07763 A9 2.06630 -0.01120 -0.00320 -0.01418 -0.01880 2.04750 A10 2.02525 -0.00080 0.00344 -0.00431 -0.00073 2.02452 A11 2.10267 0.00132 0.00041 0.01083 0.01138 2.11405 A12 2.10998 -0.00430 0.00098 -0.01139 -0.01005 2.09993 A13 2.11559 0.00775 0.00694 0.00184 0.00897 2.12456 A14 2.07784 -0.00226 -0.00202 -0.00242 -0.00427 2.07356 A15 2.07707 -0.00518 -0.00200 -0.00642 -0.00809 2.06898 A16 2.08387 0.00389 0.00782 -0.00231 0.00638 2.09025 A17 2.08528 0.00804 0.00707 0.00999 0.01833 2.10361 A18 2.00844 0.00090 0.00878 -0.00342 0.00674 2.01519 D1 -2.99425 -0.02676 -0.04000 0.00303 -0.03746 -3.03170 D2 -0.21968 -0.00323 0.02681 -0.04294 -0.01640 -0.23608 D3 0.32966 -0.02907 -0.06355 0.02105 -0.04296 0.28671 D4 3.10423 -0.00554 0.00326 -0.02491 -0.02190 3.08233 D5 0.10346 0.00033 -0.01997 0.05082 0.03072 0.13418 D6 3.09111 -0.03013 -0.01234 -0.05575 -0.06871 3.02239 D7 3.06292 0.00189 0.00350 0.03225 0.03558 3.09850 D8 -0.23262 -0.02857 0.01113 -0.07432 -0.06385 -0.29647 D9 -3.11364 0.00381 0.00710 -0.03751 -0.03052 3.13902 D10 0.20017 0.00229 -0.01853 0.01023 -0.00815 0.19202 D11 -0.30336 -0.00974 0.02661 -0.05556 -0.02853 -0.33189 D12 3.01045 -0.01127 0.00099 -0.00783 -0.00616 3.00428 D13 0.41275 -0.02120 -0.06264 0.02543 -0.03583 0.37692 D14 3.05364 0.00734 0.00881 0.03386 0.04255 3.09619 D15 -2.90099 -0.01940 -0.03702 -0.02189 -0.05778 -2.95877 D16 -0.26010 0.00914 0.03442 -0.01347 0.02060 -0.23950 Item Value Threshold Converged? Maximum Force 0.045686 0.000450 NO RMS Force 0.015314 0.000300 NO Maximum Displacement 0.297001 0.001800 NO RMS Displacement 0.123874 0.001200 NO Predicted change in Energy=-1.701471D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.044381 0.153359 0.021746 2 6 0 0.003780 -0.022073 1.080985 3 6 0 1.232421 -0.010276 1.717675 4 1 0 1.263431 -0.285092 2.737666 5 1 0 2.154255 -0.044160 1.171757 6 6 0 -1.146176 -0.047607 1.815454 7 1 0 -2.115764 -0.018263 1.357798 8 1 0 -1.098697 -0.327763 2.832638 9 1 0 -2.012875 1.855176 3.294312 10 6 0 -1.121529 1.963726 2.706484 11 1 0 -1.245147 2.409432 1.753971 12 6 0 0.107696 1.897613 3.277495 13 6 0 1.259496 2.032212 2.534688 14 1 0 0.189085 1.557725 4.296162 15 1 0 1.224824 2.520181 1.591532 16 1 0 2.220924 2.018250 3.012009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074748 0.000000 3 C 2.129125 1.383861 0.000000 4 H 3.046118 2.097735 1.056820 0.000000 5 H 2.489084 2.152504 1.071892 1.817605 0.000000 6 C 2.114646 1.364732 2.380898 2.590961 3.362618 7 H 2.470853 2.137547 3.367479 3.659808 4.274148 8 H 3.040423 2.092173 2.603469 2.364421 3.663421 9 H 4.181009 3.534088 4.061729 3.952819 5.047543 10 C 3.412549 2.802136 3.227306 3.278137 4.137360 11 H 3.087443 2.815128 3.463328 3.810653 4.232613 12 C 3.696681 2.919016 2.708891 2.528110 3.520372 13 C 3.397802 2.812501 2.200000 2.326180 2.639980 14 H 4.505262 3.587125 3.193082 2.641799 4.023659 15 H 3.110781 2.866124 2.533611 3.030622 2.759692 16 H 4.189403 3.578757 2.601414 2.509470 2.764870 6 7 8 9 10 6 C 0.000000 7 H 1.072572 0.000000 8 H 1.056128 1.818067 0.000000 9 H 2.561010 2.696376 2.411241 0.000000 10 C 2.200000 2.595330 2.295072 1.073230 0.000000 11 H 2.459799 2.609335 2.945709 1.808108 1.058875 12 C 2.737451 3.507077 2.570132 2.121062 1.356988 13 C 3.260398 4.120909 3.349526 3.364042 2.388196 14 H 3.242518 4.053400 2.712074 2.437377 2.099910 15 H 3.502187 4.202125 3.879417 3.718115 2.656714 16 H 4.127574 5.068595 4.068886 4.246332 3.356830 11 12 13 14 15 11 H 0.000000 12 C 2.100778 0.000000 13 C 2.650480 1.377143 0.000000 14 H 3.040586 1.076955 2.115115 0.000000 15 H 2.477782 2.116137 1.062478 3.051901 0.000000 16 H 3.708008 2.133253 1.073487 2.447346 1.806074 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 1 0 1.956816 -0.118696 1.245172 2 6 0 1.461593 -0.074121 0.292360 3 6 0 0.981326 -1.238825 -0.280247 4 1 0 0.590210 -1.183158 -1.260450 5 1 0 1.265745 -2.207219 0.080683 6 6 0 1.129088 1.137164 -0.241236 7 1 0 1.450484 2.061320 0.198140 8 1 0 0.742694 1.176050 -1.223373 9 1 0 -1.209505 2.180978 -0.226816 10 6 0 -1.011654 1.242544 0.254868 11 1 0 -0.790499 1.289358 1.289331 12 6 0 -1.390523 0.069380 -0.312197 13 6 0 -1.140342 -1.141870 0.293447 14 1 0 -1.732578 0.073202 -1.333380 15 1 0 -0.965136 -1.181730 1.340621 16 1 0 -1.485157 -2.055736 -0.151893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6765198 3.7132668 2.3751322 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 229.9055853868 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) = -231.606164116 A.U. after 15 cycles Convg = 0.3184D-08 -V/T = 2.0010 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000210255 0.000479060 -0.000002131 2 6 0.006289515 -0.006885044 -0.005740372 3 6 0.000384178 0.024193031 0.001037280 4 1 0.005858676 -0.017005014 0.006012556 5 1 0.000522404 0.000035056 0.000025931 6 6 -0.006397248 0.016562030 0.002114030 7 1 -0.000172998 -0.002621023 0.000025823 8 1 -0.004633143 -0.017205094 0.006173860 9 1 -0.000249024 0.001279096 0.000283998 10 6 -0.013209630 -0.010237128 -0.003852589 11 1 -0.002077083 0.009155820 -0.006881219 12 6 0.007052308 0.015890296 0.012913546 13 6 0.005814837 -0.018732708 -0.005759596 14 1 0.000262364 0.000076641 -0.000499696 15 1 0.000035994 0.005686063 -0.005904311 16 1 0.000308596 -0.000671083 0.000052887 ------------------------------------------------------------------- Cartesian Forces: Max 0.024193031 RMS 0.008081870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021817561 RMS 0.005244669 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 8.33D-01 RLast= 3.12D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01547 0.02231 0.02263 0.02291 0.02307 Eigenvalues --- 0.02350 0.02497 0.02575 0.02593 0.02686 Eigenvalues --- 0.03013 0.03769 0.04093 0.13948 0.15147 Eigenvalues --- 0.15745 0.15850 0.15923 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16304 0.21025 0.22908 Eigenvalues --- 0.32783 0.35421 0.35834 0.36443 0.36536 Eigenvalues --- 0.36547 0.36942 0.36944 0.36945 0.36980 Eigenvalues --- 0.41213 0.46877 0.47342 0.51977 0.64407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.05363762D-02. Quartic linear search produced a step of 0.29133. Iteration 1 RMS(Cart)= 0.04778895 RMS(Int)= 0.01579299 Iteration 2 RMS(Cart)= 0.01949448 RMS(Int)= 0.00138515 Iteration 3 RMS(Cart)= 0.00027037 RMS(Int)= 0.00137414 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00137414 Iteration 1 RMS(Cart)= 0.00018194 RMS(Int)= 0.00002053 Iteration 2 RMS(Cart)= 0.00001232 RMS(Int)= 0.00002119 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03098 0.00007 -0.00051 0.00024 -0.00027 2.03071 R2 2.61512 0.00242 0.00669 -0.00039 0.00603 2.62115 R3 2.57897 0.01067 0.00816 0.00614 0.01402 2.59299 R4 1.99710 0.00781 0.00103 0.01774 0.01880 2.01590 R5 2.02558 0.00043 -0.00022 0.00126 0.00105 2.02663 R6 4.15740 -0.02182 0.00000 0.00000 0.00000 4.15740 R7 4.78783 0.00142 0.04009 0.04524 0.08537 4.87320 R8 4.77744 0.00838 0.04047 0.24767 0.28884 5.06628 R9 4.39584 0.00675 0.02807 0.18971 0.21747 4.61331 R10 2.02687 0.00007 -0.00002 0.00038 0.00036 2.02723 R11 1.99579 0.00787 0.00288 0.01515 0.01839 2.01418 R12 4.15740 -0.00759 0.00000 0.00000 0.00000 4.15740 R13 4.64835 0.00299 0.02368 0.13644 0.16104 4.80939 R14 4.33706 0.00699 0.03195 0.23144 0.26224 4.59930 R15 4.85685 0.00496 0.00789 0.23958 0.24824 5.10509 R16 2.02811 0.00023 0.00094 0.00048 0.00142 2.02953 R17 2.00098 0.00895 0.00190 0.01848 0.01991 2.02089 R18 2.56434 0.01660 0.00500 0.01911 0.02404 2.58838 R19 2.60242 0.00677 0.00418 0.01142 0.01557 2.61800 R20 2.03515 -0.00048 -0.00022 -0.00079 -0.00100 2.03415 R21 2.00779 0.00714 0.00055 0.01908 0.01960 2.02739 R22 2.02860 0.00031 0.00078 0.00086 0.00165 2.03025 A1 2.08499 -0.00222 -0.00656 0.00045 -0.00651 2.07848 A2 2.08944 -0.00175 -0.00478 -0.00029 -0.00538 2.08406 A3 2.09516 0.00376 0.01167 -0.01113 -0.00086 2.09431 A4 2.05769 0.00193 0.00729 -0.00518 0.00081 2.05850 A5 2.12816 -0.00070 -0.00122 -0.00797 -0.01000 2.11817 A6 2.04665 -0.00137 -0.00391 -0.01424 -0.01905 2.02760 A7 2.13125 -0.00151 -0.00168 -0.00989 -0.01627 2.11498 A8 2.07763 0.00235 0.00226 -0.00957 -0.01287 2.06477 A9 2.04750 -0.00198 -0.00548 -0.01373 -0.02436 2.02314 A10 2.02452 -0.00069 -0.00021 -0.01624 -0.01843 2.00609 A11 2.11405 -0.00054 0.00332 -0.01175 -0.01023 2.10382 A12 2.09993 0.00032 -0.00293 -0.00380 -0.00819 2.09174 A13 2.12456 0.00247 0.00261 -0.00037 0.00173 2.12629 A14 2.07356 -0.00105 -0.00125 -0.00290 -0.00484 2.06873 A15 2.06898 -0.00163 -0.00236 -0.00647 -0.00940 2.05958 A16 2.09025 0.00004 0.00186 -0.00656 -0.00524 2.08500 A17 2.10361 -0.00007 0.00534 -0.00918 -0.00440 2.09921 A18 2.01519 -0.00010 0.00196 -0.00887 -0.00752 2.00767 D1 -3.03170 0.00017 -0.01091 0.06539 0.05402 -2.97768 D2 -0.23608 -0.00056 -0.00478 -0.02771 -0.03227 -0.26835 D3 0.28671 0.00176 -0.01251 0.13619 0.12310 0.40980 D4 3.08233 0.00102 -0.00638 0.04308 0.03680 3.11913 D5 0.13418 0.00286 0.00895 0.11087 0.11886 0.25304 D6 3.02239 -0.00273 -0.02002 -0.04522 -0.06460 2.95779 D7 3.09850 0.00122 0.01037 0.03996 0.04945 -3.13523 D8 -0.29647 -0.00436 -0.01860 -0.11613 -0.13401 -0.43048 D9 3.13902 0.00033 -0.00889 0.00457 -0.00450 3.13453 D10 0.19202 0.00177 -0.00237 0.06357 0.06067 0.25269 D11 -0.33189 -0.00306 -0.00831 -0.11211 -0.11921 -0.45111 D12 3.00428 -0.00162 -0.00180 -0.05311 -0.05404 2.95024 D13 0.37692 0.00166 -0.01044 0.09667 0.08584 0.46276 D14 3.09619 0.00129 0.01240 0.02790 0.04016 3.13634 D15 -2.95877 0.00029 -0.01683 0.03820 0.02148 -2.93729 D16 -0.23950 -0.00008 0.00600 -0.03057 -0.02420 -0.26370 Item Value Threshold Converged? Maximum Force 0.016481 0.000450 NO RMS Force 0.004241 0.000300 NO Maximum Displacement 0.221422 0.001800 NO RMS Displacement 0.057347 0.001200 NO Predicted change in Energy=-7.115674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.045251 0.204564 0.049709 2 6 0 0.007452 -0.029770 1.097128 3 6 0 1.242061 -0.019104 1.729222 4 1 0 1.297590 -0.399985 2.724129 5 1 0 2.156241 -0.025543 1.168532 6 6 0 -1.144579 -0.047807 1.842307 7 1 0 -2.109262 -0.062133 1.373260 8 1 0 -1.101090 -0.444934 2.830464 9 1 0 -2.027866 1.900327 3.282812 10 6 0 -1.139412 1.984275 2.685287 11 1 0 -1.269066 2.492612 1.753398 12 6 0 0.098890 1.935426 3.268663 13 6 0 1.262268 2.032699 2.522754 14 1 0 0.176267 1.579918 4.281734 15 1 0 1.246399 2.555705 1.586153 16 1 0 2.220701 1.996191 3.006822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074605 0.000000 3 C 2.127901 1.387053 0.000000 4 H 3.053068 2.109182 1.066768 0.000000 5 H 2.480178 2.149979 1.072445 1.815866 0.000000 6 C 2.117928 1.372149 2.389491 2.620273 3.368959 7 H 2.466385 2.134895 3.370450 3.680440 4.270571 8 H 3.044543 2.098972 2.623819 2.401456 3.680776 9 H 4.154435 3.555983 4.097595 4.081939 5.068127 10 C 3.363158 2.809613 3.255611 3.409573 4.147438 11 H 3.104100 2.902171 3.551768 3.987124 4.291375 12 C 3.657639 2.930174 2.738048 2.680960 3.533927 13 C 3.341801 2.803704 2.200000 2.441261 2.620967 14 H 4.455413 3.572298 3.195013 2.757447 4.023659 15 H 3.091421 2.908404 2.578784 3.167604 2.768585 16 H 4.133882 3.556673 2.579033 2.583353 2.733289 6 7 8 9 10 6 C 0.000000 7 H 1.072765 0.000000 8 H 1.065860 1.812842 0.000000 9 H 2.578852 2.739391 2.561989 0.000000 10 C 2.200000 2.617214 2.433845 1.073980 0.000000 11 H 2.545020 2.716091 3.133283 1.807121 1.069409 12 C 2.741153 3.529693 2.701497 2.127093 1.369710 13 C 3.253372 4.132418 3.437850 3.379378 2.407661 14 H 3.216354 4.047123 2.799616 2.441047 2.107880 15 H 3.544103 4.261321 4.007848 3.745529 2.688256 16 H 4.105988 5.064959 4.126074 4.258602 3.375484 11 12 13 14 15 11 H 0.000000 12 C 2.116078 0.000000 13 C 2.685345 1.385384 0.000000 14 H 3.051964 1.076424 2.116228 0.000000 15 H 2.521808 2.128934 1.072851 3.059984 0.000000 16 H 3.741120 2.138770 1.074360 2.445076 1.811249 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 1 0 -1.872275 0.009703 1.303529 2 6 0 -1.456323 -0.001202 0.312751 3 6 0 -1.057944 1.195432 -0.264551 4 1 0 -0.791814 1.187901 -1.297562 5 1 0 -1.369844 2.139811 0.136703 6 6 0 -1.062259 -1.193923 -0.239448 7 1 0 -1.364047 -2.130448 0.187950 8 1 0 -0.813514 -1.213358 -1.275694 9 1 0 1.342537 -2.125274 -0.234714 10 6 0 1.082527 -1.202976 0.250255 11 1 0 0.955345 -1.270908 1.309899 12 6 0 1.404262 -0.000871 -0.322053 13 6 0 1.074606 1.204534 0.275955 14 1 0 1.702015 0.012795 -1.356385 15 1 0 0.958868 1.250698 1.341545 16 1 0 1.343512 2.133120 -0.192730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6085542 3.6832370 2.3562352 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 228.5786228988 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) = -231.613116469 A.U. after 14 cycles Convg = 0.2103D-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 1 0.000106265 -0.000227436 -0.000378678 2 6 0.007564569 0.000057560 -0.001230225 3 6 -0.003753920 0.017546754 0.001111198 4 1 0.003925842 -0.006232871 0.001771021 5 1 0.000433337 0.000292104 -0.000476161 6 6 -0.004360953 0.009482856 0.003027234 7 1 -0.000693173 0.000789908 -0.000062998 8 1 -0.003354983 -0.005502501 0.003054753 9 1 0.000162669 -0.000244992 0.000443579 10 6 -0.006032922 -0.008893536 -0.004002456 11 1 -0.000259393 0.000420841 -0.003013846 12 6 0.008252190 0.007352140 0.003272567 13 6 -0.001392189 -0.014131129 -0.002733956 14 1 -0.000177823 0.000472752 -0.000053978 15 1 0.000007340 -0.001458468 -0.001173351 16 1 -0.000426855 0.000276018 0.000445295 ------------------------------------------------------------------- Cartesian Forces: Max 0.017546754 RMS 0.004781567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012329749 RMS 0.002979873 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 9.77D-01 RLast= 6.24D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01607 0.02231 0.02285 0.02337 0.02370 Eigenvalues --- 0.02442 0.02583 0.02620 0.02754 0.02915 Eigenvalues --- 0.03387 0.03788 0.04182 0.13954 0.15005 Eigenvalues --- 0.15591 0.15737 0.15873 0.15963 0.15998 Eigenvalues --- 0.16000 0.16010 0.16290 0.21182 0.22800 Eigenvalues --- 0.32695 0.33109 0.35621 0.35964 0.36536 Eigenvalues --- 0.36543 0.36942 0.36944 0.36953 0.36977 Eigenvalues --- 0.40368 0.46739 0.47418 0.51271 0.63706 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73610136D-03. Quartic linear search produced a step of 0.33607. Iteration 1 RMS(Cart)= 0.05278105 RMS(Int)= 0.00673538 Iteration 2 RMS(Cart)= 0.01178866 RMS(Int)= 0.00049008 Iteration 3 RMS(Cart)= 0.00008496 RMS(Int)= 0.00048691 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00048691 Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00031 -0.00009 0.00101 0.00092 2.03163 R2 2.62115 -0.00150 0.00203 -0.00363 -0.00160 2.61955 R3 2.59299 0.00709 0.00471 0.02208 0.02679 2.61978 R4 2.01590 0.00312 0.00632 0.01100 0.01718 2.03308 R5 2.02663 0.00062 0.00035 0.00212 0.00247 2.02910 R6 4.15740 -0.01233 0.00000 0.00000 0.00000 4.15740 R7 4.87320 -0.00388 0.02869 -0.13914 -0.11078 4.76242 R8 5.06628 0.00342 0.09707 0.15438 0.25141 5.31769 R9 4.61331 0.00107 0.07309 0.00446 0.07785 4.69117 R10 2.02723 0.00064 0.00012 0.00225 0.00237 2.02960 R11 2.01418 0.00331 0.00618 0.01190 0.01821 2.03239 R12 4.15740 -0.00986 0.00000 0.00000 0.00000 4.15740 R13 4.80939 -0.00117 0.05412 -0.08835 -0.03392 4.77547 R14 4.59930 0.00184 0.08813 0.02075 0.10860 4.70790 R15 5.10509 0.00404 0.08343 0.12469 0.20813 5.31322 R16 2.02953 0.00013 0.00048 0.00063 0.00111 2.03064 R17 2.02089 0.00346 0.00669 0.01271 0.01924 2.04013 R18 2.58838 0.00670 0.00808 0.02041 0.02847 2.61685 R19 2.61800 -0.00194 0.00523 -0.00609 -0.00083 2.61716 R20 2.03415 -0.00022 -0.00034 -0.00080 -0.00113 2.03301 R21 2.02739 0.00239 0.00659 0.00587 0.01262 2.04002 R22 2.03025 -0.00019 0.00055 -0.00054 0.00002 2.03026 A1 2.07848 -0.00202 -0.00219 -0.01432 -0.01686 2.06162 A2 2.08406 -0.00201 -0.00181 -0.01257 -0.01468 2.06938 A3 2.09431 0.00402 -0.00029 0.02597 0.02538 2.11969 A4 2.05850 0.00272 0.00027 0.02160 0.02166 2.08016 A5 2.11817 -0.00156 -0.00336 -0.00943 -0.01315 2.10502 A6 2.02760 -0.00132 -0.00640 -0.00712 -0.01391 2.01368 A7 2.11498 -0.00067 -0.00547 -0.00091 -0.00792 2.10706 A8 2.06477 0.00278 -0.00432 0.03212 0.02612 2.09089 A9 2.02314 -0.00127 -0.00819 -0.00557 -0.01544 2.00770 A10 2.00609 0.00041 -0.00619 0.00219 -0.00510 2.00099 A11 2.10382 -0.00060 -0.00344 -0.00607 -0.01049 2.09333 A12 2.09174 0.00019 -0.00275 -0.00149 -0.00509 2.08665 A13 2.12629 0.00072 0.00058 0.00578 0.00614 2.13244 A14 2.06873 -0.00059 -0.00162 -0.00301 -0.00489 2.06384 A15 2.05958 -0.00014 -0.00316 -0.00017 -0.00350 2.05608 A16 2.08500 -0.00026 -0.00176 -0.00136 -0.00349 2.08152 A17 2.09921 -0.00082 -0.00148 -0.00620 -0.00790 2.09131 A18 2.00767 0.00035 -0.00253 0.00144 -0.00135 2.00632 D1 -2.97768 0.00103 0.01815 0.00096 0.01887 -2.95881 D2 -0.26835 0.00033 -0.01085 0.01259 0.00185 -0.26650 D3 0.40980 0.00135 0.04137 0.00698 0.04804 0.45785 D4 3.11913 0.00065 0.01237 0.01861 0.03102 -3.13303 D5 0.25304 -0.00076 0.03995 -0.05140 -0.01175 0.24129 D6 2.95779 0.00113 -0.02171 0.01352 -0.00811 2.94968 D7 -3.13523 -0.00108 0.01662 -0.05766 -0.04132 3.10664 D8 -0.43048 0.00081 -0.04504 0.00726 -0.03768 -0.46816 D9 3.13453 -0.00013 -0.00151 0.00377 0.00204 3.13657 D10 0.25269 -0.00007 0.02039 -0.00773 0.01245 0.26514 D11 -0.45111 -0.00003 -0.04006 -0.00953 -0.04914 -0.50025 D12 2.95024 0.00003 -0.01816 -0.02102 -0.03874 2.91151 D13 0.46276 0.00137 0.02885 0.00364 0.03266 0.49542 D14 3.13634 -0.00029 0.01350 -0.01073 0.00279 3.13914 D15 -2.93729 0.00124 0.00722 0.01466 0.02210 -2.91519 D16 -0.26370 -0.00042 -0.00813 0.00029 -0.00777 -0.27147 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.002060 0.000300 NO Maximum Displacement 0.194552 0.001800 NO RMS Displacement 0.057883 0.001200 NO Predicted change in Energy=-1.930516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048738 0.255463 0.071025 2 6 0 0.013302 -0.028919 1.105966 3 6 0 1.260777 -0.027093 1.710432 4 1 0 1.371664 -0.466908 2.686003 5 1 0 2.155417 0.009523 1.117790 6 6 0 -1.153048 -0.065692 1.854414 7 1 0 -2.113751 -0.034452 1.375258 8 1 0 -1.146629 -0.513041 2.832438 9 1 0 -2.039523 1.937293 3.286202 10 6 0 -1.153116 1.973585 2.679852 11 1 0 -1.282211 2.454601 1.722002 12 6 0 0.095074 1.969614 3.279531 13 6 0 1.267316 2.009236 2.543091 14 1 0 0.161948 1.682870 4.314279 15 1 0 1.267120 2.489490 1.576269 16 1 0 2.215740 2.006870 3.047822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075094 0.000000 3 C 2.117150 1.386209 0.000000 4 H 3.062266 2.129201 1.075859 0.000000 5 H 2.452448 2.142492 1.073753 1.816741 0.000000 6 C 2.122055 1.386326 2.418423 2.688249 3.390311 7 H 2.459544 2.144039 3.391140 3.748758 4.277151 8 H 3.069424 2.135537 2.700119 2.522968 3.757206 9 H 4.138737 3.582389 4.151367 4.216233 5.100572 10 C 3.313242 2.801369 3.281671 3.511489 4.152585 11 H 3.013866 2.868053 3.553270 4.062951 4.261545 12 C 3.640537 2.953846 2.794240 2.814000 3.572128 13 C 3.304365 2.791407 2.200000 2.482459 2.611333 14 H 4.481862 3.639449 3.303244 2.955714 4.122081 15 H 2.998019 2.852303 2.520164 3.159546 2.673857 16 H 4.129965 3.572951 2.614876 2.638742 2.778140 6 7 8 9 10 6 C 0.000000 7 H 1.074019 0.000000 8 H 1.075496 1.813214 0.000000 9 H 2.616832 2.746816 2.647131 0.000000 10 C 2.200000 2.580116 2.491312 1.074568 0.000000 11 H 2.527072 2.647088 3.171490 1.813244 1.079592 12 C 2.780510 3.538565 2.811635 2.134852 1.384777 13 C 3.261558 4.119722 3.503246 3.390070 2.424554 14 H 3.292054 4.094612 2.954700 2.442979 2.117843 15 H 3.530373 4.223858 4.052078 3.763334 2.709538 16 H 4.131400 5.070400 4.207359 4.262503 3.389056 11 12 13 14 15 11 H 0.000000 12 C 2.134953 0.000000 13 C 2.715258 1.384942 0.000000 14 H 3.066116 1.075824 2.113163 0.000000 15 H 2.553732 2.131916 1.079531 3.060840 0.000000 16 H 3.767483 2.133613 1.074369 2.434533 1.816114 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 1 0 -1.820062 -0.066209 1.315478 2 6 0 -1.449746 -0.052741 0.306265 3 6 0 -1.120398 1.172327 -0.252586 4 1 0 -0.911925 1.229116 -1.306524 5 1 0 -1.453030 2.087143 0.200639 6 6 0 -1.021263 -1.244056 -0.258599 7 1 0 -1.256312 -2.185481 0.201823 8 1 0 -0.815464 -1.291999 -1.313132 9 1 0 1.457520 -2.081338 -0.209598 10 6 0 1.116802 -1.174294 0.255028 11 1 0 0.952485 -1.247885 1.319502 12 6 0 1.438636 0.051371 -0.303340 13 6 0 1.019347 1.248300 0.253099 14 1 0 1.806827 0.069558 -1.314033 15 1 0 0.846695 1.303654 1.317295 16 1 0 1.292994 2.177988 -0.210653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5461748 3.6526372 2.3222154 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 227.3084013444 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) = -231.614750853 A.U. after 12 cycles Convg = 0.4723D-08 -V/T = 2.0025 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000673564 -0.000462868 -0.000456393 2 6 0.000120000 0.000117110 0.005307216 3 6 -0.005196644 0.010554074 0.007725223 4 1 0.000823019 -0.001140854 -0.003261111 5 1 -0.000189494 0.000579526 -0.000159195 6 6 0.002860547 0.012476317 0.004900162 7 1 0.000599721 -0.001209395 -0.001030653 8 1 0.000058375 -0.000805211 -0.002879980 9 1 0.000138301 -0.001479202 -0.000099661 10 6 0.003747116 -0.006408615 -0.007167010 11 1 0.000875750 -0.002925827 0.003799072 12 6 0.000621382 0.000226946 -0.002621642 13 6 -0.003780535 -0.005559092 -0.007925120 14 1 -0.000633038 -0.000195560 0.000239278 15 1 0.000488927 -0.002477566 0.004056000 16 1 0.000140138 -0.001289784 -0.000426184 ------------------------------------------------------------------- Cartesian Forces: Max 0.012476317 RMS 0.003853559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012960220 RMS 0.003089895 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 8.47D-01 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01145 0.02226 0.02288 0.02345 0.02385 Eigenvalues --- 0.02442 0.02583 0.02657 0.02782 0.02979 Eigenvalues --- 0.03426 0.03829 0.05573 0.13719 0.14831 Eigenvalues --- 0.15550 0.15730 0.15841 0.15948 0.16000 Eigenvalues --- 0.16003 0.16132 0.16371 0.21033 0.22805 Eigenvalues --- 0.32913 0.35336 0.35674 0.36534 0.36538 Eigenvalues --- 0.36940 0.36944 0.36946 0.36976 0.37915 Eigenvalues --- 0.41516 0.46962 0.47381 0.53825 0.64132 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.04730273D-03. Quartic linear search produced a step of -0.08148. Iteration 1 RMS(Cart)= 0.02222222 RMS(Int)= 0.00040749 Iteration 2 RMS(Cart)= 0.00052379 RMS(Int)= 0.00013257 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013257 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00036 -0.00008 0.00131 0.00123 2.03286 R2 2.61955 -0.00332 0.00013 -0.01163 -0.01152 2.60803 R3 2.61978 -0.00536 -0.00218 -0.00611 -0.00831 2.61147 R4 2.03308 -0.00332 -0.00140 -0.00424 -0.00555 2.02753 R5 2.02910 -0.00005 -0.00020 0.00083 0.00063 2.02973 R6 4.15740 -0.01157 0.00000 0.00000 0.00000 4.15740 R7 4.76242 -0.00098 0.00903 -0.01114 -0.00191 4.76051 R8 5.31769 -0.00331 -0.02048 0.09282 0.07241 5.39010 R9 4.69117 0.00346 -0.00634 0.08407 0.07751 4.76868 R10 2.02960 -0.00011 -0.00019 0.00069 0.00049 2.03010 R11 2.03239 -0.00377 -0.00148 -0.00497 -0.00652 2.02588 R12 4.15740 -0.01296 0.00000 0.00000 0.00000 4.15740 R13 4.77547 -0.00039 0.00276 -0.00553 -0.00289 4.77258 R14 4.70790 0.00288 -0.00885 0.06718 0.05843 4.76633 R15 5.31322 0.00060 -0.01696 0.10417 0.08725 5.40047 R16 2.03064 -0.00012 -0.00009 -0.00010 -0.00019 2.03045 R17 2.04013 -0.00458 -0.00157 -0.00823 -0.00974 2.03040 R18 2.61685 -0.00495 -0.00232 -0.00410 -0.00642 2.61043 R19 2.61716 -0.00267 0.00007 -0.01023 -0.01018 2.60698 R20 2.03301 0.00024 0.00009 0.00046 0.00055 2.03356 R21 2.04002 -0.00425 -0.00103 -0.01045 -0.01158 2.02844 R22 2.03026 -0.00007 0.00000 -0.00034 -0.00034 2.02992 A1 2.06162 -0.00037 0.00137 0.00038 0.00180 2.06342 A2 2.06938 -0.00243 0.00120 -0.00912 -0.00791 2.06147 A3 2.11969 0.00294 -0.00207 0.00922 0.00710 2.12679 A4 2.08016 0.00281 -0.00176 0.01181 0.00993 2.09009 A5 2.10502 -0.00180 0.00107 -0.01013 -0.00905 2.09597 A6 2.01368 -0.00143 0.00113 -0.00719 -0.00605 2.00764 A7 2.10706 -0.00157 0.00065 -0.01466 -0.01429 2.09277 A8 2.09089 0.00058 -0.00213 0.00273 0.00034 2.09123 A9 2.00770 0.00079 0.00126 -0.00423 -0.00329 2.00442 A10 2.00099 0.00040 0.00042 0.00509 0.00539 2.00639 A11 2.09333 0.00030 0.00085 0.00115 0.00190 2.09523 A12 2.08665 0.00000 0.00041 0.00524 0.00550 2.09215 A13 2.13244 -0.00199 -0.00050 -0.00873 -0.00931 2.12313 A14 2.06384 0.00010 0.00040 -0.00308 -0.00275 2.06109 A15 2.05608 0.00153 0.00029 0.00580 0.00596 2.06204 A16 2.08152 0.00039 0.00028 0.00933 0.00937 2.09088 A17 2.09131 0.00044 0.00064 0.00604 0.00636 2.09766 A18 2.00632 -0.00041 0.00011 0.00379 0.00354 2.00985 D1 -2.95881 0.00221 -0.00154 0.03451 0.03307 -2.92573 D2 -0.26650 0.00083 -0.00015 0.01893 0.01878 -0.24772 D3 0.45785 0.00206 -0.00391 0.03400 0.03018 0.48803 D4 -3.13303 0.00069 -0.00253 0.01842 0.01588 -3.11715 D5 0.24129 0.00101 0.00096 0.02005 0.02095 0.26224 D6 2.94968 0.00067 0.00066 -0.02378 -0.02295 2.92673 D7 3.10664 0.00147 0.00337 0.02202 0.02533 3.13196 D8 -0.46816 0.00114 0.00307 -0.02180 -0.01857 -0.48673 D9 3.13657 -0.00188 -0.00017 -0.03766 -0.03780 3.09877 D10 0.26514 -0.00058 -0.00101 -0.01283 -0.01391 0.25123 D11 -0.50025 -0.00018 0.00400 -0.01029 -0.00631 -0.50655 D12 2.91151 0.00112 0.00316 0.01455 0.01758 2.92908 D13 0.49542 0.00115 -0.00266 0.00592 0.00306 0.49847 D14 3.13914 0.00198 -0.00023 0.04970 0.04955 -3.09450 D15 -2.91519 -0.00035 -0.00180 -0.02010 -0.02212 -2.93732 D16 -0.27147 0.00048 0.00063 0.02368 0.02437 -0.24710 Item Value Threshold Converged? Maximum Force 0.005894 0.000450 NO RMS Force 0.001984 0.000300 NO Maximum Displacement 0.051974 0.001800 NO RMS Displacement 0.022412 0.001200 NO Predicted change in Energy=-5.645629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054604 0.275003 0.093220 2 6 0 0.009300 -0.018122 1.126284 3 6 0 1.251304 -0.021956 1.728049 4 1 0 1.378609 -0.493285 2.683455 5 1 0 2.140433 0.037027 1.128357 6 6 0 -1.158573 -0.063830 1.863650 7 1 0 -2.108981 -0.050401 1.363027 8 1 0 -1.163141 -0.535738 2.826235 9 1 0 -2.030113 1.913265 3.272259 10 6 0 -1.140807 1.981747 2.673156 11 1 0 -1.273209 2.454879 1.717627 12 6 0 0.101465 1.987040 3.277262 13 6 0 1.265664 2.023464 2.538018 14 1 0 0.164463 1.687919 4.309047 15 1 0 1.269975 2.492318 1.572434 16 1 0 2.219557 1.983113 3.030293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075745 0.000000 3 C 2.113349 1.380112 0.000000 4 H 3.058379 2.127338 1.072921 0.000000 5 H 2.438509 2.131848 1.074086 1.811060 0.000000 6 C 2.113759 1.381928 2.414052 2.700704 3.381460 7 H 2.436958 2.131713 3.380172 3.755390 4.256787 8 H 3.058680 2.128938 2.701764 2.546111 3.758252 9 H 4.085685 3.534779 4.110640 4.213971 5.050746 10 C 3.278548 2.777595 3.260406 3.531762 4.115201 11 H 2.979187 2.847850 3.536663 4.081253 4.224477 12 C 3.618500 2.942086 2.785365 2.852317 3.546510 13 C 3.282873 2.781998 2.200000 2.523476 2.588107 14 H 4.451687 3.614503 3.281227 2.978985 4.092273 15 H 2.976418 2.844408 2.519154 3.187474 2.642604 16 H 4.088502 3.537715 2.579469 2.638189 2.722293 6 7 8 9 10 6 C 0.000000 7 H 1.074281 0.000000 8 H 1.072048 1.808630 0.000000 9 H 2.579276 2.739958 2.635942 0.000000 10 C 2.200000 2.604500 2.522233 1.074467 0.000000 11 H 2.525541 2.664711 3.191381 1.811941 1.074439 12 C 2.791426 3.563920 2.857807 2.132860 1.381380 13 C 3.269326 4.131555 3.540011 3.378372 2.410623 14 H 3.286186 4.107230 2.984278 2.437596 2.113340 15 H 3.537872 4.233983 4.081812 3.757031 2.698915 16 H 4.118591 5.064701 4.222428 4.257126 3.379289 11 12 13 14 15 11 H 0.000000 12 C 2.130976 0.000000 13 C 2.702783 1.379553 0.000000 14 H 3.061141 1.076115 2.112292 0.000000 15 H 2.547600 2.127712 1.073404 3.059128 0.000000 16 H 3.760993 2.132445 1.074186 2.438393 1.812830 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 1 0 1.785958 -0.029354 1.326859 2 6 0 1.434066 -0.023482 0.310314 3 6 0 1.049098 -1.222637 -0.254076 4 1 0 0.885431 -1.284688 -1.312623 5 1 0 1.311405 -2.149894 0.220316 6 6 0 1.092218 1.191030 -0.253445 7 1 0 1.401122 2.105946 0.217285 8 1 0 0.929645 1.261038 -1.310780 9 1 0 -1.302472 2.148812 -0.225561 10 6 0 -1.048297 1.221391 0.253776 11 1 0 -0.885858 1.288515 1.313741 12 6 0 -1.442098 0.022099 -0.307322 13 6 0 -1.091432 -1.188846 0.252867 14 1 0 -1.788311 0.028806 -1.326202 15 1 0 -0.924632 -1.258788 1.310923 16 1 0 -1.373615 -2.107719 -0.226635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5662200 3.6681588 2.3358499 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 227.8385714778 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) = -231.615072143 A.U. after 14 cycles Convg = 0.2237D-08 -V/T = 2.0021 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000043037 -0.000029734 -0.000129624 2 6 -0.000237906 -0.001157295 0.000401594 3 6 0.000424713 0.010695096 0.002951115 4 1 0.000005637 0.000572380 0.000327579 5 1 0.000079162 -0.000368467 -0.000184242 6 6 0.000363297 0.011436017 0.002448376 7 1 -0.000141740 0.000649142 0.000073374 8 1 0.000345043 0.000128675 0.000923167 9 1 0.000147898 0.001180511 0.000146344 10 6 -0.002467372 -0.010815704 -0.004000765 11 1 0.000287620 -0.001005172 0.000698575 12 6 -0.000569028 -0.001777474 -0.000078192 13 6 0.001582077 -0.010652616 -0.003922000 14 1 0.000002497 0.000386142 -0.000024607 15 1 0.000175773 -0.000448330 0.000196874 16 1 -0.000040709 0.001206829 0.000172433 ------------------------------------------------------------------- Cartesian Forces: Max 0.011436017 RMS 0.003362347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008986686 RMS 0.001885772 Search for a local minimum. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 5.69D-01 RLast= 1.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01178 0.02227 0.02295 0.02340 0.02381 Eigenvalues --- 0.02442 0.02588 0.02754 0.02824 0.02957 Eigenvalues --- 0.03473 0.03810 0.06710 0.13985 0.14787 Eigenvalues --- 0.15528 0.15670 0.15844 0.15955 0.15999 Eigenvalues --- 0.16007 0.16118 0.16440 0.21529 0.22791 Eigenvalues --- 0.33069 0.34840 0.35754 0.36535 0.36538 Eigenvalues --- 0.36934 0.36943 0.36946 0.36977 0.38062 Eigenvalues --- 0.41516 0.47229 0.47773 0.53985 0.64483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.30523665D-04. Quartic linear search produced a step of -0.28955. Iteration 1 RMS(Cart)= 0.01308681 RMS(Int)= 0.00012941 Iteration 2 RMS(Cart)= 0.00014756 RMS(Int)= 0.00003514 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003514 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 0.00011 -0.00036 0.00063 0.00027 2.03314 R2 2.60803 0.00045 0.00334 -0.00274 0.00060 2.60864 R3 2.61147 0.00033 0.00241 -0.00270 -0.00029 2.61117 R4 2.02753 0.00004 0.00161 -0.00152 0.00007 2.02760 R5 2.02973 0.00015 -0.00018 0.00035 0.00016 2.02989 R6 4.15740 -0.00899 0.00000 0.00000 0.00000 4.15740 R7 4.76051 -0.00134 0.00055 -0.01816 -0.01764 4.74287 R8 5.39010 -0.00042 -0.02097 0.01163 -0.00935 5.38075 R9 4.76868 0.00021 -0.02244 0.00975 -0.01265 4.75603 R10 2.03010 0.00010 -0.00014 0.00019 0.00005 2.03015 R11 2.02588 0.00115 0.00189 0.00045 0.00235 2.02823 R12 4.15740 -0.00877 0.00000 0.00000 0.00000 4.15740 R13 4.77258 -0.00229 0.00084 -0.02603 -0.02517 4.74741 R14 4.76633 0.00041 -0.01692 0.00357 -0.01337 4.75296 R15 5.40047 -0.00233 -0.02526 0.01393 -0.01134 5.38914 R16 2.03045 -0.00012 0.00006 -0.00021 -0.00016 2.03029 R17 2.03040 0.00004 0.00282 -0.00503 -0.00222 2.02817 R18 2.61043 0.00188 0.00186 0.00056 0.00242 2.61285 R19 2.60698 0.00167 0.00295 0.00024 0.00319 2.61017 R20 2.03356 -0.00013 -0.00016 -0.00007 -0.00023 2.03333 R21 2.02844 0.00028 0.00335 -0.00472 -0.00135 2.02709 R22 2.02992 0.00000 0.00010 -0.00002 0.00008 2.03000 A1 2.06342 -0.00085 -0.00052 -0.00199 -0.00252 2.06091 A2 2.06147 -0.00040 0.00229 -0.00497 -0.00268 2.05879 A3 2.12679 0.00120 -0.00206 0.00634 0.00429 2.13108 A4 2.09009 0.00046 -0.00288 0.00463 0.00177 2.09186 A5 2.09597 -0.00030 0.00262 -0.00574 -0.00313 2.09284 A6 2.00764 -0.00012 0.00175 -0.00411 -0.00237 2.00527 A7 2.09277 -0.00015 0.00414 -0.00511 -0.00090 2.09188 A8 2.09123 0.00043 -0.00010 -0.00227 -0.00230 2.08893 A9 2.00442 -0.00040 0.00095 -0.00084 0.00019 2.00461 A10 2.00639 0.00015 -0.00156 0.00100 -0.00055 2.00584 A11 2.09523 -0.00020 -0.00055 -0.00081 -0.00135 2.09388 A12 2.09215 -0.00089 -0.00159 -0.00233 -0.00390 2.08824 A13 2.12313 0.00168 0.00270 0.00519 0.00780 2.13093 A14 2.06109 -0.00071 0.00080 -0.00170 -0.00100 2.06010 A15 2.06204 -0.00080 -0.00173 0.00173 -0.00008 2.06195 A16 2.09088 -0.00019 -0.00271 0.00201 -0.00065 2.09023 A17 2.09766 -0.00035 -0.00184 -0.00069 -0.00246 2.09520 A18 2.00985 -0.00015 -0.00102 -0.00198 -0.00293 2.00692 D1 -2.92573 -0.00055 -0.00958 0.01551 0.00591 -2.91982 D2 -0.24772 -0.00047 -0.00544 0.00173 -0.00371 -0.25143 D3 0.48803 -0.00023 -0.00874 0.01894 0.01018 0.49821 D4 -3.11715 -0.00015 -0.00460 0.00516 0.00056 -3.11659 D5 0.26224 -0.00046 -0.00607 0.00430 -0.00175 0.26049 D6 2.92673 -0.00083 0.00664 -0.01532 -0.00872 2.91802 D7 3.13196 -0.00084 -0.00733 0.00132 -0.00599 3.12597 D8 -0.48673 -0.00122 0.00538 -0.01831 -0.01296 -0.49970 D9 3.09877 0.00132 0.01094 0.01923 0.03016 3.12894 D10 0.25123 0.00081 0.00403 -0.00130 0.00274 0.25396 D11 -0.50655 -0.00093 0.00183 0.01426 0.01610 -0.49046 D12 2.92908 -0.00144 -0.00509 -0.00627 -0.01133 2.91776 D13 0.49847 0.00047 -0.00089 -0.01397 -0.01483 0.48364 D14 -3.09450 -0.00130 -0.01435 -0.01612 -0.03050 -3.12500 D15 -2.93732 0.00100 0.00641 0.00601 0.01248 -2.92484 D16 -0.24710 -0.00078 -0.00706 0.00386 -0.00319 -0.25029 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.039567 0.001800 NO RMS Displacement 0.013020 0.001200 NO Predicted change in Energy=-1.308994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051285 0.260175 0.086979 2 6 0 0.011007 -0.024955 1.122527 3 6 0 1.253718 -0.022487 1.723570 4 1 0 1.385285 -0.490246 2.680197 5 1 0 2.140633 0.029337 1.119795 6 6 0 -1.159407 -0.060971 1.856103 7 1 0 -2.107620 -0.047092 1.351290 8 1 0 -1.168322 -0.533058 2.819954 9 1 0 -2.032013 1.934159 3.288393 10 6 0 -1.146417 1.978202 2.681697 11 1 0 -1.276891 2.445029 1.724126 12 6 0 0.100616 1.979306 3.278906 13 6 0 1.267581 2.019929 2.541094 14 1 0 0.165141 1.698279 4.315544 15 1 0 1.269889 2.482782 1.573405 16 1 0 2.219427 2.004051 3.038792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075890 0.000000 3 C 2.112193 1.380431 0.000000 4 H 3.058046 2.128726 1.072960 0.000000 5 H 2.434030 2.130320 1.074173 1.809798 0.000000 6 C 2.112077 1.381774 2.417068 2.709034 3.382391 7 H 2.433395 2.131057 3.381981 3.763345 4.255243 8 H 3.057147 2.128437 2.707216 2.557787 3.762448 9 H 4.120019 3.564132 4.131968 4.233860 5.073671 10 C 3.299014 2.789854 3.268244 3.535924 4.128234 11 H 2.992649 2.849811 3.534490 4.076407 4.228505 12 C 3.628620 2.945346 2.784940 2.847370 3.553282 13 C 3.295273 2.787986 2.200000 2.516780 2.597069 14 H 4.471660 3.631618 3.296113 2.992115 4.111052 15 H 2.982439 2.841975 2.509817 3.174461 2.642603 16 H 4.112230 3.558941 2.601780 2.654412 2.754678 6 7 8 9 10 6 C 0.000000 7 H 1.074308 0.000000 8 H 1.073291 1.809811 0.000000 9 H 2.606422 2.771902 2.655665 0.000000 10 C 2.200000 2.606858 2.515159 1.074383 0.000000 11 H 2.512221 2.653260 3.175158 1.810560 1.073262 12 C 2.788324 3.563467 2.851809 2.133127 1.382661 13 C 3.269500 4.132819 3.539651 3.384248 2.418450 14 H 3.301248 4.122932 2.998963 2.436835 2.113765 15 H 3.528749 4.225774 4.073579 3.760947 2.705817 16 H 4.132745 5.077222 4.238119 4.259333 3.384833 11 12 13 14 15 11 H 0.000000 12 C 2.128794 0.000000 13 C 2.706009 1.381241 0.000000 14 H 3.058192 1.075991 2.113647 0.000000 15 H 2.551515 2.128244 1.072688 3.058633 0.000000 16 H 3.761255 2.132517 1.074228 2.437967 1.810570 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 1 0 -1.806785 -0.006677 -1.314956 2 6 0 -1.441673 -0.004604 -0.302915 3 6 0 -1.066435 -1.210233 0.254979 4 1 0 -0.894509 -1.279242 1.311824 5 1 0 -1.352824 -2.131361 -0.217623 6 6 0 -1.073705 1.206820 0.250575 7 1 0 -1.373767 2.123828 -0.221862 8 1 0 -0.904191 1.278525 1.307967 9 1 0 1.362772 2.132050 0.219421 10 6 0 1.068314 1.212183 -0.251151 11 1 0 0.895105 1.280058 -1.308167 12 6 0 1.440321 0.002037 0.304646 13 6 0 1.073602 -1.206258 -0.255146 14 1 0 1.809462 0.001884 1.315335 15 1 0 0.894189 -1.271455 -1.310712 16 1 0 1.368009 -2.127276 0.212846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5589357 3.6605616 2.3269412 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 227.6385486925 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) = -231.615159010 A.U. after 14 cycles Convg = 0.3607D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000133263 0.000092286 -0.000136244 2 6 -0.000472287 0.000796064 -0.000309161 3 6 0.000728654 0.009497709 0.004055016 4 1 -0.000188469 0.000421434 0.000209986 5 1 0.000163454 0.000078244 -0.000024873 6 6 0.000047063 0.009401292 0.004876011 7 1 -0.000138407 0.000631581 0.000175605 8 1 0.000050420 0.000434506 0.000015179 9 1 0.000062533 -0.000535723 -0.000111518 10 6 0.000869552 -0.010267914 -0.004781114 11 1 -0.000018149 -0.000206333 0.000133644 12 6 -0.000520297 0.000417723 0.000014066 13 6 -0.000841358 -0.010372407 -0.003948242 14 1 0.000127414 -0.000193700 -0.000057337 15 1 -0.000006303 0.000104617 -0.000112566 16 1 0.000002915 -0.000299378 0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.010372407 RMS 0.003146358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011796162 RMS 0.002188609 Search for a local minimum. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 6.64D-01 RLast= 6.88D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01295 0.02187 0.02288 0.02348 0.02383 Eigenvalues --- 0.02514 0.02609 0.02721 0.02909 0.02993 Eigenvalues --- 0.03702 0.04359 0.07452 0.13990 0.14833 Eigenvalues --- 0.15592 0.15753 0.15796 0.15967 0.16000 Eigenvalues --- 0.16028 0.16281 0.16420 0.21531 0.23852 Eigenvalues --- 0.33100 0.34647 0.35652 0.36532 0.36545 Eigenvalues --- 0.36932 0.36945 0.36948 0.36977 0.37847 Eigenvalues --- 0.41199 0.47335 0.49666 0.53615 0.64332 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.82662911D-05. Quartic linear search produced a step of -0.24828. Iteration 1 RMS(Cart)= 0.00716491 RMS(Int)= 0.00004382 Iteration 2 RMS(Cart)= 0.00003852 RMS(Int)= 0.00001869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00015 -0.00007 0.00033 0.00026 2.03340 R2 2.60864 0.00106 -0.00015 0.00096 0.00081 2.60945 R3 2.61117 0.00085 0.00007 -0.00059 -0.00051 2.61066 R4 2.02760 -0.00031 -0.00002 -0.00027 -0.00029 2.02731 R5 2.02989 0.00015 -0.00004 0.00027 0.00023 2.03012 R6 4.15740 -0.01032 0.00000 0.00000 0.00000 4.15740 R7 4.74287 -0.00069 0.00438 -0.00153 0.00285 4.74572 R8 5.38075 -0.00120 0.00232 -0.00511 -0.00279 5.37796 R9 4.75603 0.00119 0.00314 -0.01069 -0.00754 4.74848 R10 2.03015 0.00005 -0.00001 0.00005 0.00004 2.03019 R11 2.02823 -0.00062 -0.00058 -0.00003 -0.00062 2.02761 R12 4.15740 -0.01180 0.00000 0.00000 0.00000 4.15740 R13 4.74741 -0.00059 0.00625 -0.00280 0.00344 4.75085 R14 4.75296 0.00172 0.00332 -0.00167 0.00166 4.75462 R15 5.38914 -0.00160 0.00281 -0.01407 -0.01126 5.37787 R16 2.03029 -0.00009 0.00004 -0.00027 -0.00024 2.03005 R17 2.02817 0.00008 0.00055 -0.00174 -0.00118 2.02699 R18 2.61285 -0.00073 -0.00060 -0.00112 -0.00172 2.61113 R19 2.61017 -0.00055 -0.00079 0.00036 -0.00043 2.60974 R20 2.03333 0.00000 0.00006 -0.00006 0.00000 2.03333 R21 2.02709 0.00048 0.00034 -0.00044 -0.00010 2.02699 R22 2.03000 0.00001 -0.00002 0.00002 0.00000 2.03000 A1 2.06091 -0.00060 0.00062 -0.00038 0.00024 2.06115 A2 2.05879 -0.00024 0.00066 0.00115 0.00181 2.06060 A3 2.13108 0.00086 -0.00106 -0.00103 -0.00208 2.12899 A4 2.09186 0.00063 -0.00044 -0.00059 -0.00103 2.09083 A5 2.09284 -0.00011 0.00078 0.00123 0.00200 2.09484 A6 2.00527 -0.00028 0.00059 0.00113 0.00171 2.00698 A7 2.09188 -0.00006 0.00022 0.00393 0.00408 2.09596 A8 2.08893 0.00108 0.00057 0.00156 0.00207 2.09100 A9 2.00461 -0.00051 -0.00005 0.00295 0.00282 2.00743 A10 2.00584 0.00002 0.00014 0.00132 0.00144 2.00728 A11 2.09388 0.00011 0.00034 0.00130 0.00162 2.09550 A12 2.08824 -0.00008 0.00097 0.00092 0.00187 2.09012 A13 2.13093 -0.00105 -0.00194 0.00031 -0.00161 2.12932 A14 2.06010 0.00052 0.00025 0.00044 0.00071 2.06080 A15 2.06195 0.00027 0.00002 -0.00049 -0.00044 2.06151 A16 2.09023 -0.00025 0.00016 0.00015 0.00032 2.09055 A17 2.09520 0.00004 0.00061 -0.00080 -0.00018 2.09502 A18 2.00692 0.00007 0.00073 -0.00073 0.00001 2.00693 D1 -2.91982 -0.00036 -0.00147 -0.00693 -0.00840 -2.92822 D2 -0.25143 0.00013 0.00092 -0.00243 -0.00151 -0.25294 D3 0.49821 -0.00040 -0.00253 -0.00604 -0.00857 0.48964 D4 -3.11659 0.00010 -0.00014 -0.00154 -0.00167 -3.11826 D5 0.26049 -0.00065 0.00043 -0.01407 -0.01365 0.24685 D6 2.91802 0.00041 0.00216 0.00630 0.00848 2.92649 D7 3.12597 -0.00067 0.00149 -0.01519 -0.01372 3.11225 D8 -0.49970 0.00039 0.00322 0.00518 0.00841 -0.49129 D9 3.12894 -0.00100 -0.00749 -0.00220 -0.00969 3.11924 D10 0.25396 0.00006 -0.00068 -0.00324 -0.00392 0.25005 D11 -0.49046 -0.00088 -0.00400 0.00648 0.00248 -0.48798 D12 2.91776 0.00018 0.00281 0.00544 0.00826 2.92601 D13 0.48364 0.00109 0.00368 -0.00010 0.00359 0.48723 D14 -3.12500 0.00076 0.00757 -0.00361 0.00397 -3.12103 D15 -2.92484 0.00006 -0.00310 0.00107 -0.00202 -2.92686 D16 -0.25029 -0.00027 0.00079 -0.00243 -0.00164 -0.25194 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.024628 0.001800 NO RMS Displacement 0.007177 0.001200 NO Predicted change in Energy=-2.978365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.054451 0.265267 0.088257 2 6 0 0.010367 -0.023824 1.122695 3 6 0 1.254652 -0.022751 1.721467 4 1 0 1.385662 -0.487566 2.679433 5 1 0 2.141677 0.030620 1.117773 6 6 0 -1.156794 -0.063792 1.860726 7 1 0 -2.109160 -0.036186 1.364323 8 1 0 -1.161648 -0.532276 2.826000 9 1 0 -2.034083 1.927170 3.278590 10 6 0 -1.145826 1.979276 2.676664 11 1 0 -1.274127 2.443462 1.718218 12 6 0 0.098465 1.979125 3.277477 13 6 0 1.266458 2.018608 2.541658 14 1 0 0.160847 1.692906 4.312823 15 1 0 1.271884 2.484264 1.575385 16 1 0 2.217419 1.998140 3.040882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076028 0.000000 3 C 2.112837 1.380860 0.000000 4 H 3.058575 2.128363 1.072808 0.000000 5 H 2.436790 2.132011 1.074295 1.810762 0.000000 6 C 2.113075 1.381504 2.415812 2.704432 3.382426 7 H 2.437426 2.133292 3.382745 3.761256 4.258505 8 H 3.058953 2.129177 2.705201 2.551915 3.761230 9 H 4.105982 3.554439 4.128269 4.229019 5.069813 10 C 3.290710 2.786397 3.268456 3.534650 4.127357 11 H 2.981429 2.844657 3.532272 4.073002 4.224933 12 C 3.623784 2.943238 2.786654 2.845891 3.554674 13 C 3.292140 2.786171 2.200000 2.512788 2.597220 14 H 4.464467 3.625841 3.294695 2.987071 4.110380 15 H 2.982392 2.843740 2.511326 3.172324 2.643164 16 H 4.108800 3.555117 2.598418 2.645978 2.752311 6 7 8 9 10 6 C 0.000000 7 H 1.074328 0.000000 8 H 1.072965 1.811184 0.000000 9 H 2.596903 2.743141 2.648557 0.000000 10 C 2.200000 2.590818 2.516037 1.074259 0.000000 11 H 2.514041 2.640298 3.177240 1.810760 1.072637 12 C 2.785025 3.548978 2.845848 2.133181 1.381751 13 C 3.266835 4.123481 3.533208 3.383046 2.416379 14 H 3.291647 4.103211 2.985141 2.437670 2.113390 15 H 3.531641 4.222401 4.072546 3.760410 2.704284 16 H 4.126699 5.066421 4.226970 4.258734 3.382961 11 12 13 14 15 11 H 0.000000 12 C 2.128593 0.000000 13 C 2.704280 1.381013 0.000000 14 H 3.058506 1.075990 2.113169 0.000000 15 H 2.550341 2.128190 1.072636 3.058466 0.000000 16 H 3.760139 2.132207 1.074230 2.437312 1.810534 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 1 0 -1.799966 0.007511 -1.319032 2 6 0 -1.439889 0.004907 -0.305043 3 6 0 -1.075162 -1.204634 0.252414 4 1 0 -0.901751 -1.274051 1.308835 5 1 0 -1.365338 -2.124153 -0.221286 6 6 0 -1.065750 1.211159 0.254894 7 1 0 -1.343603 2.134296 -0.219231 8 1 0 -0.893228 1.277849 1.311797 9 1 0 1.364624 2.125349 0.216943 10 6 0 1.074450 1.204721 -0.254517 11 1 0 0.900290 1.271419 -1.310817 12 6 0 1.439351 -0.004690 0.305309 13 6 0 1.066103 -1.211642 -0.252498 14 1 0 1.802262 -0.004869 1.318251 15 1 0 0.890701 -1.278903 -1.308556 16 1 0 1.351393 -2.133363 0.219742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607177 3.6657008 2.3307660 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 227.7364671808 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) = -231.615179860 A.U. after 11 cycles Convg = 0.7795D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000022147 -0.000040862 0.000002889 2 6 -0.000515158 0.000113825 -0.000133093 3 6 0.000373305 0.010278317 0.004211382 4 1 -0.000015280 -0.000030465 0.000088066 5 1 -0.000009324 0.000002733 0.000032144 6 6 -0.000106832 0.010963277 0.004042769 7 1 0.000137863 -0.000451558 -0.000121802 8 1 0.000027622 0.000139698 0.000019564 9 1 0.000051747 0.000049929 0.000052059 10 6 0.000507556 -0.010898195 -0.003795444 11 1 -0.000033451 0.000021565 -0.000226949 12 6 -0.000464650 0.000235130 0.000105612 13 6 -0.000001921 -0.010427237 -0.004113081 14 1 0.000026746 -0.000011836 -0.000003392 15 1 -0.000018209 0.000136825 -0.000167970 16 1 0.000017840 -0.000081145 0.000007246 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963277 RMS 0.003291755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010354995 RMS 0.002017002 Search for a local minimum. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 7.00D-01 RLast= 3.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01287 0.02191 0.02290 0.02349 0.02402 Eigenvalues --- 0.02507 0.02598 0.02823 0.02850 0.03026 Eigenvalues --- 0.03667 0.06372 0.08050 0.14005 0.14856 Eigenvalues --- 0.15577 0.15701 0.15793 0.15966 0.16006 Eigenvalues --- 0.16029 0.16389 0.16718 0.21655 0.23700 Eigenvalues --- 0.32947 0.34768 0.35529 0.36524 0.36538 Eigenvalues --- 0.36923 0.36943 0.36960 0.36986 0.38026 Eigenvalues --- 0.40988 0.47294 0.48929 0.53389 0.65515 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.26403575D-06. Quartic linear search produced a step of -0.22969. Iteration 1 RMS(Cart)= 0.00325398 RMS(Int)= 0.00000870 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 -0.00002 -0.00006 0.00008 0.00002 2.03342 R2 2.60945 0.00086 -0.00019 0.00108 0.00089 2.61034 R3 2.61066 0.00032 0.00012 -0.00001 0.00011 2.61077 R4 2.02731 -0.00013 0.00007 0.00030 0.00036 2.02767 R5 2.03012 -0.00003 -0.00005 0.00006 0.00000 2.03013 R6 4.15740 -0.01035 0.00000 0.00000 0.00000 4.15740 R7 4.74572 -0.00079 -0.00065 0.00084 0.00018 4.74590 R8 5.37796 -0.00145 0.00064 -0.00576 -0.00512 5.37284 R9 4.74848 0.00118 0.00173 -0.00628 -0.00454 4.74394 R10 2.03019 -0.00008 -0.00001 -0.00012 -0.00013 2.03005 R11 2.02761 -0.00021 0.00014 0.00005 0.00020 2.02781 R12 4.15740 -0.01024 0.00000 0.00000 0.00000 4.15740 R13 4.75085 -0.00094 -0.00079 -0.00385 -0.00463 4.74621 R14 4.75462 0.00085 -0.00038 -0.00797 -0.00836 4.74626 R15 5.37787 -0.00102 0.00259 -0.00456 -0.00198 5.37590 R16 2.03005 -0.00002 0.00005 -0.00014 -0.00009 2.02997 R17 2.02699 0.00067 0.00027 0.00028 0.00055 2.02754 R18 2.61113 -0.00040 0.00040 -0.00116 -0.00076 2.61037 R19 2.60974 0.00027 0.00010 0.00001 0.00011 2.60984 R20 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R21 2.02699 0.00060 0.00002 0.00053 0.00055 2.02754 R22 2.03000 0.00002 0.00000 0.00003 0.00003 2.03003 A1 2.06115 -0.00053 -0.00005 0.00030 0.00024 2.06139 A2 2.06060 -0.00058 -0.00042 0.00110 0.00068 2.06129 A3 2.12899 0.00116 0.00048 -0.00044 0.00003 2.12903 A4 2.09083 0.00073 0.00024 -0.00077 -0.00053 2.09030 A5 2.09484 -0.00033 -0.00046 0.00102 0.00057 2.09540 A6 2.00698 -0.00041 -0.00039 0.00072 0.00033 2.00731 A7 2.09596 -0.00052 -0.00094 -0.00005 -0.00098 2.09498 A8 2.09100 0.00061 -0.00048 -0.00034 -0.00081 2.09020 A9 2.00743 -0.00024 -0.00065 0.00037 -0.00027 2.00716 A10 2.00728 0.00006 -0.00033 0.00036 0.00003 2.00731 A11 2.09550 -0.00009 -0.00037 -0.00021 -0.00057 2.09493 A12 2.09012 -0.00028 -0.00043 0.00053 0.00011 2.09023 A13 2.12932 -0.00051 0.00037 -0.00133 -0.00096 2.12836 A14 2.06080 0.00019 -0.00016 0.00057 0.00040 2.06121 A15 2.06151 0.00015 0.00010 -0.00025 -0.00014 2.06137 A16 2.09055 -0.00034 -0.00007 0.00001 -0.00006 2.09049 A17 2.09502 0.00004 0.00004 0.00009 0.00013 2.09516 A18 2.00693 0.00005 0.00000 0.00030 0.00030 2.00723 D1 -2.92822 0.00028 0.00193 -0.00102 0.00091 -2.92731 D2 -0.25294 0.00013 0.00035 0.00153 0.00187 -0.25107 D3 0.48964 0.00018 0.00197 -0.00519 -0.00323 0.48642 D4 -3.11826 0.00003 0.00038 -0.00265 -0.00226 -3.12052 D5 0.24685 0.00031 0.00313 0.00085 0.00398 0.25083 D6 2.92649 -0.00010 -0.00195 0.00087 -0.00109 2.92541 D7 3.11225 0.00041 0.00315 0.00490 0.00805 3.12031 D8 -0.49129 0.00000 -0.00193 0.00492 0.00298 -0.48830 D9 3.11924 -0.00028 0.00223 -0.00337 -0.00114 3.11810 D10 0.25005 0.00040 0.00090 0.00090 0.00180 0.25185 D11 -0.48798 -0.00099 -0.00057 -0.00162 -0.00219 -0.49017 D12 2.92601 -0.00031 -0.00190 0.00265 0.00076 2.92677 D13 0.48723 0.00098 -0.00082 0.00328 0.00245 0.48968 D14 -3.12103 0.00040 -0.00091 0.00434 0.00343 -3.11760 D15 -2.92686 0.00030 0.00046 -0.00087 -0.00041 -2.92727 D16 -0.25194 -0.00028 0.00038 0.00019 0.00056 -0.25137 Item Value Threshold Converged? Maximum Force 0.000540 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.010388 0.001800 NO RMS Displacement 0.003249 0.001200 NO Predicted change in Energy=-6.668291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053313 0.262350 0.085769 2 6 0 0.010136 -0.022880 1.121372 3 6 0 1.254280 -0.022308 1.721526 4 1 0 1.382991 -0.484699 2.681190 5 1 0 2.142295 0.028476 1.119063 6 6 0 -1.157813 -0.062238 1.858293 7 1 0 -2.109119 -0.041683 1.359673 8 1 0 -1.162325 -0.528419 2.824798 9 1 0 -2.032641 1.926604 3.281836 10 6 0 -1.145056 1.978902 2.679016 11 1 0 -1.274541 2.442837 1.720280 12 6 0 0.099108 1.980613 3.279160 13 6 0 1.266135 2.019078 2.541648 14 1 0 0.162831 1.694044 4.314323 15 1 0 1.270505 2.484788 1.575070 16 1 0 2.217870 1.996976 3.039357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076037 0.000000 3 C 2.113417 1.381332 0.000000 4 H 3.058965 2.128624 1.072999 0.000000 5 H 2.437845 2.132779 1.074296 1.811113 0.000000 6 C 2.113557 1.381560 2.416297 2.703945 3.383106 7 H 2.437541 2.132694 3.382863 3.759988 4.258795 8 H 3.059004 2.128825 2.704318 2.549739 3.760343 9 H 4.111244 3.555423 4.127551 4.223944 5.070559 10 C 3.295965 2.787087 3.267788 3.529923 4.128474 11 H 2.986226 2.844090 3.531554 4.068942 4.226744 12 C 3.629519 2.945836 2.787891 2.843182 3.556891 13 C 3.295206 2.786452 2.200000 2.510384 2.598827 14 H 4.469579 3.628509 3.295409 2.983762 4.111214 15 H 2.984920 2.843022 2.511423 3.170805 2.646022 16 H 4.109852 3.554233 2.596670 2.642729 2.751042 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.073069 1.811057 0.000000 9 H 2.597555 2.752220 2.644518 0.000000 10 C 2.200000 2.598624 2.511615 1.074213 0.000000 11 H 2.511588 2.645637 3.171895 1.810986 1.072930 12 C 2.787822 3.556737 2.844802 2.132435 1.381347 13 C 3.267167 4.127486 3.530912 3.382063 2.415435 14 H 3.295559 4.111504 2.985643 2.437254 2.113277 15 H 3.530480 4.225082 4.069386 3.759706 2.703619 16 H 4.126804 5.069547 4.224852 4.258003 3.382225 11 12 13 14 15 11 H 0.000000 12 C 2.128538 0.000000 13 C 2.703563 1.381070 0.000000 14 H 3.058723 1.075985 2.113126 0.000000 15 H 2.549531 2.128447 1.072930 3.058713 0.000000 16 H 3.759746 2.132352 1.074245 2.437312 1.810966 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 1 0 -1.805984 0.001477 -1.316618 2 6 0 -1.440727 0.001207 -0.304470 3 6 0 -1.071684 -1.207132 0.253923 4 1 0 -0.893741 -1.273721 1.309967 5 1 0 -1.361470 -2.128295 -0.216815 6 6 0 -1.069155 1.209163 0.253637 7 1 0 -1.357093 2.130497 -0.217812 8 1 0 -0.892779 1.276017 1.309998 9 1 0 1.360343 2.127632 0.218363 10 6 0 1.071580 1.206852 -0.253562 11 1 0 0.895420 1.274238 -1.309784 12 6 0 1.441548 -0.001528 0.304167 13 6 0 1.068890 -1.208581 -0.253959 14 1 0 1.805462 -0.002073 1.316742 15 1 0 0.892084 -1.275290 -1.310116 16 1 0 1.355046 -2.130368 0.217662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625572 3.6626620 2.3295446 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 227.7125539610 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) = -231.615183931 A.U. after 11 cycles Convg = 0.2109D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006461 0.000018283 0.000043188 2 6 -0.000042557 -0.000089421 0.000086788 3 6 -0.000116934 0.010427188 0.004384396 4 1 0.000003064 -0.000093172 -0.000139197 5 1 -0.000043453 0.000064518 0.000022581 6 6 0.000281515 0.010489108 0.004378748 7 1 0.000003853 0.000047743 0.000010852 8 1 -0.000003980 -0.000000186 -0.000143735 9 1 -0.000041009 0.000022833 -0.000003416 10 6 -0.000168380 -0.010439061 -0.004356419 11 1 -0.000019693 0.000041775 0.000050932 12 6 -0.000084448 -0.000331303 -0.000044025 13 6 0.000201103 -0.010298363 -0.004366050 14 1 0.000004438 0.000034391 0.000015772 15 1 0.000010996 0.000047007 0.000057024 16 1 0.000009023 0.000058660 0.000002560 ------------------------------------------------------------------- Cartesian Forces: Max 0.010489108 RMS 0.003261487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010945934 RMS 0.002111126 Search for a local minimum. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 6.11D-01 RLast= 1.70D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01231 0.02192 0.02290 0.02331 0.02395 Eigenvalues --- 0.02525 0.02742 0.02780 0.02849 0.03650 Eigenvalues --- 0.04158 0.06279 0.08531 0.14040 0.14853 Eigenvalues --- 0.15559 0.15642 0.15785 0.15964 0.16003 Eigenvalues --- 0.16067 0.16405 0.16808 0.21757 0.24640 Eigenvalues --- 0.32928 0.34666 0.35653 0.36521 0.36544 Eigenvalues --- 0.36907 0.36944 0.36961 0.36985 0.39121 Eigenvalues --- 0.40622 0.47345 0.52198 0.53784 0.64113 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.52201239D-06. Quartic linear search produced a step of -0.28012. Iteration 1 RMS(Cart)= 0.00122649 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 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 2.03342 -0.00004 0.00000 -0.00007 -0.00007 2.03334 R2 2.61034 0.00029 -0.00025 0.00006 -0.00019 2.61015 R3 2.61077 0.00021 -0.00003 -0.00027 -0.00030 2.61047 R4 2.02767 -0.00047 -0.00010 -0.00012 -0.00022 2.02746 R5 2.03013 -0.00005 0.00000 -0.00008 -0.00008 2.03005 R6 4.15740 -0.01066 0.00000 0.00000 0.00000 4.15740 R7 4.74590 -0.00074 -0.00005 0.00260 0.00255 4.74845 R8 5.37284 -0.00140 0.00143 -0.00142 0.00002 5.37285 R9 4.74394 0.00148 0.00127 0.00227 0.00354 4.74748 R10 2.03005 -0.00001 0.00004 -0.00006 -0.00002 2.03003 R11 2.02781 -0.00054 -0.00005 -0.00030 -0.00036 2.02745 R12 4.15740 -0.01095 0.00000 0.00000 0.00000 4.15740 R13 4.74621 -0.00068 0.00130 0.00070 0.00200 4.74822 R14 4.74626 0.00147 0.00234 -0.00036 0.00198 4.74824 R15 5.37590 -0.00128 0.00055 -0.00052 0.00003 5.37593 R16 2.02997 0.00003 0.00002 0.00003 0.00006 2.03002 R17 2.02754 0.00031 -0.00016 0.00016 0.00000 2.02755 R18 2.61037 0.00027 0.00021 -0.00018 0.00004 2.61041 R19 2.60984 0.00043 -0.00003 0.00028 0.00025 2.61010 R20 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R21 2.02754 0.00033 -0.00016 0.00012 -0.00004 2.02751 R22 2.03003 0.00001 -0.00001 0.00002 0.00002 2.03004 A1 2.06139 -0.00055 -0.00007 0.00008 0.00001 2.06140 A2 2.06129 -0.00057 -0.00019 0.00021 0.00001 2.06130 A3 2.12903 0.00112 -0.00001 -0.00028 -0.00029 2.12874 A4 2.09030 0.00084 0.00015 0.00004 0.00019 2.09049 A5 2.09540 -0.00038 -0.00016 0.00021 0.00005 2.09546 A6 2.00731 -0.00041 -0.00009 0.00017 0.00008 2.00739 A7 2.09498 -0.00033 0.00027 -0.00030 -0.00002 2.09495 A8 2.09020 0.00082 0.00023 0.00003 0.00025 2.09045 A9 2.00716 -0.00038 0.00008 -0.00008 0.00000 2.00716 A10 2.00731 -0.00001 -0.00001 -0.00024 -0.00025 2.00706 A11 2.09493 0.00004 0.00016 -0.00027 -0.00011 2.09482 A12 2.09023 -0.00027 -0.00003 0.00014 0.00011 2.09033 A13 2.12836 -0.00009 0.00027 0.00022 0.00049 2.12885 A14 2.06121 -0.00001 -0.00011 0.00016 0.00005 2.06126 A15 2.06137 -0.00002 0.00004 -0.00006 -0.00002 2.06134 A16 2.09049 -0.00031 0.00002 -0.00013 -0.00012 2.09037 A17 2.09516 0.00002 -0.00004 -0.00003 -0.00007 2.09509 A18 2.00723 0.00001 -0.00008 -0.00002 -0.00010 2.00713 D1 -2.92731 0.00005 -0.00026 0.00000 -0.00026 -2.92757 D2 -0.25107 0.00008 -0.00053 0.00107 0.00055 -0.25052 D3 0.48642 0.00016 0.00090 -0.00005 0.00085 0.48727 D4 -3.12052 0.00019 0.00063 0.00102 0.00165 -3.11887 D5 0.25083 -0.00006 -0.00112 0.00161 0.00050 0.25133 D6 2.92541 0.00011 0.00030 0.00076 0.00106 2.92647 D7 3.12031 -0.00017 -0.00226 0.00164 -0.00061 3.11970 D8 -0.48830 0.00000 -0.00084 0.00079 -0.00005 -0.48835 D9 3.11810 -0.00024 0.00032 0.00173 0.00205 3.12015 D10 0.25185 0.00028 -0.00051 0.00040 -0.00010 0.25175 D11 -0.49017 -0.00082 0.00061 0.00077 0.00139 -0.48878 D12 2.92677 -0.00030 -0.00021 -0.00055 -0.00076 2.92600 D13 0.48968 0.00087 -0.00069 -0.00067 -0.00135 0.48833 D14 -3.11760 0.00021 -0.00096 -0.00112 -0.00208 -3.11968 D15 -2.92727 0.00036 0.00011 0.00070 0.00081 -2.92646 D16 -0.25137 -0.00031 -0.00016 0.00024 0.00008 -0.25129 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.003284 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-1.482678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053348 0.263991 0.086816 2 6 0 0.009969 -0.022953 1.121913 3 6 0 1.253861 -0.022788 1.722358 4 1 0 1.382675 -0.486436 2.681273 5 1 0 2.141997 0.029958 1.120316 6 6 0 -1.157834 -0.062841 1.858742 7 1 0 -2.109129 -0.041388 1.360163 8 1 0 -1.162594 -0.529592 2.824761 9 1 0 -2.032479 1.927238 3.281536 10 6 0 -1.145050 1.978740 2.678366 11 1 0 -1.274630 2.443249 1.719919 12 6 0 0.099291 1.979400 3.278192 13 6 0 1.266595 2.019211 2.540941 14 1 0 0.163077 1.692923 4.313383 15 1 0 1.270757 2.485583 1.574704 16 1 0 2.218185 1.998145 3.038991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075997 0.000000 3 C 2.113299 1.381231 0.000000 4 H 3.058841 2.128554 1.072884 0.000000 5 H 2.437711 2.132685 1.074255 1.811027 0.000000 6 C 2.113392 1.381402 2.415880 2.703733 3.382716 7 H 2.437397 2.132530 3.382489 3.759800 4.258485 8 H 3.058847 2.128681 2.703960 2.549676 3.760127 9 H 4.109694 3.555111 4.127186 4.224857 5.069200 10 C 3.293678 2.786287 3.267238 3.530793 4.126736 11 H 2.984581 2.844286 3.531942 4.070446 4.225735 12 C 3.626404 2.943966 2.786110 2.843191 3.553787 13 C 3.293293 2.786249 2.200000 2.512257 2.596465 14 H 4.466829 3.626728 3.293461 2.983423 4.108193 15 H 2.983712 2.843828 2.512770 3.173314 2.644923 16 H 4.108831 3.554749 2.597617 2.645597 2.749705 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.072881 1.810889 0.000000 9 H 2.598030 2.751916 2.646008 0.000000 10 C 2.200000 2.597697 2.512662 1.074242 0.000000 11 H 2.512648 2.645607 3.173486 1.810870 1.072931 12 C 2.786745 3.555213 2.844819 2.132410 1.381367 13 C 3.267750 4.127447 3.532409 3.382430 2.415897 14 H 3.294355 4.110021 2.985461 2.437228 2.113331 15 H 3.531741 4.225546 4.071256 3.759839 2.703902 16 H 4.127730 5.069892 4.226703 4.258168 3.382570 11 12 13 14 15 11 H 0.000000 12 C 2.128621 0.000000 13 C 2.704018 1.381204 0.000000 14 H 3.058766 1.075992 2.113236 0.000000 15 H 2.549878 2.128479 1.072910 3.058697 0.000000 16 H 3.760030 2.132436 1.074253 2.437356 1.810898 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 1 0 1.802897 -0.002300 1.318047 2 6 0 1.440025 -0.001635 0.305084 3 6 0 1.068991 -1.208899 -0.254065 4 1 0 0.893086 -1.275199 -1.310352 5 1 0 1.354668 -2.130815 0.217615 6 6 0 1.071860 1.206979 -0.253467 7 1 0 1.360658 2.127665 0.218696 8 1 0 0.897097 1.274474 -1.309864 9 1 0 -1.356306 2.130313 -0.218501 10 6 0 -1.068948 1.209059 0.253421 11 1 0 -0.894001 1.276136 1.309865 12 6 0 -1.440039 0.001303 -0.304962 13 6 0 -1.071559 -1.206837 0.253916 14 1 0 -1.803356 0.001498 -1.317760 15 1 0 -0.896347 -1.273740 1.310306 16 1 0 -1.360373 -2.127853 -0.217609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617640 3.6645194 2.3304730 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 227.7297673188 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) = -231.615185095 A.U. after 13 cycles Convg = 0.5039D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003609 -0.000007757 0.000010941 2 6 -0.000008404 -0.000118995 0.000016468 3 6 0.000075282 0.010585110 0.004171282 4 1 0.000010061 -0.000048828 -0.000018565 5 1 -0.000024806 -0.000068010 -0.000019775 6 6 0.000116009 0.010584400 0.004173975 7 1 -0.000006848 0.000006342 0.000003884 8 1 0.000008534 -0.000022218 0.000007874 9 1 -0.000020593 -0.000032574 -0.000007636 10 6 -0.000057210 -0.010482961 -0.004205846 11 1 0.000007127 -0.000007548 0.000014171 12 6 -0.000042139 0.000074585 0.000020803 13 6 -0.000065480 -0.010432463 -0.004161778 14 1 0.000001869 -0.000002749 -0.000004181 15 1 0.000000733 -0.000011304 -0.000001741 16 1 0.000002256 -0.000015031 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.010585110 RMS 0.003268201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010575232 RMS 0.002052762 Search for a local minimum. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 7.85D-01 RLast= 6.85D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01343 0.02189 0.02281 0.02323 0.02405 Eigenvalues --- 0.02514 0.02629 0.02777 0.03003 0.03635 Eigenvalues --- 0.05526 0.06355 0.08860 0.14119 0.14893 Eigenvalues --- 0.15501 0.15618 0.15787 0.15979 0.16001 Eigenvalues --- 0.16277 0.16431 0.16808 0.21841 0.24790 Eigenvalues --- 0.32868 0.34689 0.35698 0.36526 0.36538 Eigenvalues --- 0.36931 0.36943 0.36962 0.36977 0.39163 Eigenvalues --- 0.40437 0.47343 0.51279 0.53483 0.62927 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.79291419D-07. Quartic linear search produced a step of -0.17791. Iteration 1 RMS(Cart)= 0.00070975 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00001 0.00001 -0.00006 -0.00004 2.03330 R2 2.61015 0.00043 0.00003 -0.00008 -0.00005 2.61010 R3 2.61047 0.00041 0.00005 -0.00016 -0.00011 2.61036 R4 2.02746 -0.00029 0.00004 -0.00005 -0.00001 2.02745 R5 2.03005 -0.00001 0.00001 -0.00006 -0.00004 2.03000 R6 4.15740 -0.01046 0.00000 0.00000 0.00000 4.15740 R7 4.74845 -0.00082 -0.00045 0.00042 -0.00003 4.74841 R8 5.37285 -0.00122 0.00000 0.00099 0.00098 5.37384 R9 4.74748 0.00122 -0.00063 0.00066 0.00003 4.74751 R10 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.02745 -0.00027 0.00006 -0.00006 0.00000 2.02745 R12 4.15740 -0.01058 0.00000 0.00000 0.00000 4.15740 R13 4.74822 -0.00082 -0.00036 0.00085 0.00050 4.74871 R14 4.74824 0.00125 -0.00035 0.00072 0.00037 4.74861 R15 5.37593 -0.00132 -0.00001 -0.00050 -0.00051 5.37542 R16 2.03002 0.00001 -0.00001 0.00005 0.00004 2.03007 R17 2.02755 0.00038 0.00000 -0.00003 -0.00003 2.02752 R18 2.61041 0.00015 -0.00001 0.00002 0.00001 2.61042 R19 2.61010 0.00015 -0.00004 0.00015 0.00011 2.61020 R20 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R21 2.02751 0.00040 0.00001 0.00000 0.00001 2.02752 R22 2.03004 0.00000 0.00000 0.00002 0.00001 2.03006 A1 2.06140 -0.00058 0.00000 -0.00012 -0.00012 2.06127 A2 2.06130 -0.00056 0.00000 -0.00005 -0.00005 2.06125 A3 2.12874 0.00115 0.00005 -0.00003 0.00002 2.12877 A4 2.09049 0.00074 -0.00003 -0.00026 -0.00029 2.09020 A5 2.09546 -0.00038 -0.00001 -0.00048 -0.00049 2.09496 A6 2.00739 -0.00035 -0.00001 -0.00026 -0.00027 2.00711 A7 2.09495 -0.00033 0.00000 -0.00008 -0.00007 2.09488 A8 2.09045 0.00075 -0.00005 -0.00009 -0.00014 2.09031 A9 2.00716 -0.00038 0.00000 -0.00014 -0.00014 2.00703 A10 2.00706 0.00002 0.00004 0.00003 0.00007 2.00713 A11 2.09482 0.00006 0.00002 0.00024 0.00026 2.09507 A12 2.09033 -0.00033 -0.00002 0.00009 0.00007 2.09041 A13 2.12885 -0.00031 -0.00009 0.00010 0.00001 2.12886 A14 2.06126 0.00008 -0.00001 -0.00001 -0.00002 2.06124 A15 2.06134 0.00008 0.00000 -0.00007 -0.00007 2.06127 A16 2.09037 -0.00031 0.00002 -0.00002 0.00000 2.09037 A17 2.09509 0.00003 0.00001 0.00001 0.00003 2.09511 A18 2.00713 0.00003 0.00002 0.00000 0.00002 2.00714 D1 -2.92757 0.00005 0.00005 0.00108 0.00112 -2.92644 D2 -0.25052 -0.00003 -0.00010 -0.00142 -0.00151 -0.25203 D3 0.48727 0.00011 -0.00015 0.00191 0.00176 0.48903 D4 -3.11887 0.00004 -0.00029 -0.00058 -0.00088 -3.11974 D5 0.25133 -0.00004 -0.00009 0.00026 0.00017 0.25150 D6 2.92647 -0.00007 -0.00019 -0.00052 -0.00071 2.92576 D7 3.11970 -0.00011 0.00011 -0.00059 -0.00048 3.11921 D8 -0.48835 -0.00014 0.00001 -0.00137 -0.00136 -0.48971 D9 3.12015 -0.00034 -0.00036 -0.00059 -0.00096 3.11920 D10 0.25175 0.00030 0.00002 -0.00064 -0.00062 0.25113 D11 -0.48878 -0.00093 -0.00025 0.00027 0.00003 -0.48875 D12 2.92600 -0.00029 0.00014 0.00023 0.00036 2.92636 D13 0.48833 0.00093 0.00024 0.00003 0.00027 0.48860 D14 -3.11968 0.00033 0.00037 0.00001 0.00038 -3.11930 D15 -2.92646 0.00029 -0.00014 0.00009 -0.00006 -2.92652 D16 -0.25129 -0.00031 -0.00001 0.00007 0.00006 -0.25124 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002002 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-2.971920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053623 0.262952 0.086687 2 6 0 0.009949 -0.023353 1.121921 3 6 0 1.253967 -0.022268 1.722046 4 1 0 1.383150 -0.486263 2.680736 5 1 0 2.141648 0.029124 1.119257 6 6 0 -1.157632 -0.062573 1.859028 7 1 0 -2.109009 -0.041420 1.360587 8 1 0 -1.162253 -0.529330 2.825045 9 1 0 -2.032842 1.926807 3.280933 10 6 0 -1.145114 1.979176 2.678238 11 1 0 -1.274492 2.443756 1.719815 12 6 0 0.099091 1.979651 3.278359 13 6 0 1.266629 2.019434 2.541372 14 1 0 0.162625 1.692746 4.313445 15 1 0 1.271136 2.486136 1.575289 16 1 0 2.218114 1.997866 3.039615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113182 1.381206 0.000000 4 H 3.058550 2.128349 1.072878 0.000000 5 H 2.437230 2.132346 1.074232 1.810846 0.000000 6 C 2.113290 1.381344 2.415823 2.703755 3.382443 7 H 2.437227 2.132433 3.382400 3.759768 4.258087 8 H 3.058656 2.128544 2.704041 2.549854 3.759966 9 H 4.109614 3.554919 4.127000 4.225180 5.069557 10 C 3.294376 2.786828 3.267364 3.531361 4.127460 11 H 2.985554 2.844977 3.531909 4.070804 4.226243 12 C 3.627278 2.944519 2.786310 2.843711 3.555041 13 C 3.294506 2.786945 2.200000 2.512274 2.597961 14 H 4.467277 3.626863 3.293577 2.983874 4.109381 15 H 2.985544 2.844938 2.512752 3.173282 2.646254 16 H 4.109805 3.555119 2.597404 2.645157 2.751285 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072880 1.810812 0.000000 9 H 2.597198 2.750899 2.645443 0.000000 10 C 2.200000 2.597711 2.512856 1.074265 0.000000 11 H 2.512911 2.646046 3.173857 1.810917 1.072915 12 C 2.786491 3.555036 2.844550 2.132590 1.381373 13 C 3.267628 4.127506 3.532158 3.382609 2.415959 14 H 3.293689 4.109383 2.984671 2.437405 2.113321 15 H 3.532045 4.226112 4.071401 3.760099 2.704028 16 H 4.127331 5.069696 4.226067 4.258393 3.382639 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.704127 1.381260 0.000000 14 H 3.058797 1.075990 2.113243 0.000000 15 H 2.550080 2.128536 1.072915 3.058720 0.000000 16 H 3.760185 2.132507 1.074260 2.437371 1.810919 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 1 0 -1.803994 -0.000853 -1.317497 2 6 0 -1.440497 -0.000680 -0.304781 3 6 0 -1.069654 -1.208343 0.253571 4 1 0 -0.894179 -1.275136 1.309892 5 1 0 -1.357475 -2.129640 -0.217963 6 6 0 -1.070841 1.207479 0.253623 7 1 0 -1.359225 2.128446 -0.218250 8 1 0 -0.896018 1.274717 1.310027 9 1 0 1.356820 2.129786 0.218265 10 6 0 1.069853 1.208431 -0.253753 11 1 0 0.895006 1.275425 -1.310203 12 6 0 1.440199 0.000592 0.304958 13 6 0 1.071070 -1.207527 -0.253675 14 1 0 1.803119 0.000803 1.317897 15 1 0 0.896163 -1.274655 -1.310107 16 1 0 1.359004 -2.128606 0.218281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619584 3.6638760 2.3301537 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 227.7235665017 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) = -231.615185245 A.U. after 13 cycles Convg = 0.4263D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003859 -0.000000384 -0.000012501 2 6 -0.000061031 0.000068153 -0.000005609 3 6 0.000116363 0.010386396 0.004207878 4 1 0.000017807 -0.000009343 0.000020671 5 1 0.000024372 0.000033724 0.000002584 6 6 0.000056556 0.010472316 0.004157153 7 1 -0.000012968 0.000009397 0.000001327 8 1 0.000004517 0.000019152 0.000034958 9 1 0.000014345 0.000021260 0.000003763 10 6 -0.000036411 -0.010550990 -0.004186831 11 1 0.000007461 -0.000009776 0.000000660 12 6 -0.000052635 0.000039847 -0.000004369 13 6 -0.000063617 -0.010474547 -0.004222511 14 1 -0.000001710 -0.000001263 -0.000001561 15 1 -0.000000010 -0.000006733 0.000002419 16 1 -0.000009180 0.000002789 0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.010550990 RMS 0.003256321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010606695 RMS 0.002067759 Search for a local minimum. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 5.06D-01 RLast= 3.73D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.01302 0.02147 0.02253 0.02301 0.02403 Eigenvalues --- 0.02461 0.02699 0.02777 0.03304 0.04195 Eigenvalues --- 0.06338 0.06818 0.09003 0.14117 0.14898 Eigenvalues --- 0.15481 0.15602 0.15799 0.15975 0.16163 Eigenvalues --- 0.16402 0.16498 0.16805 0.21870 0.24742 Eigenvalues --- 0.32478 0.34421 0.35623 0.36532 0.36546 Eigenvalues --- 0.36933 0.36942 0.36955 0.37150 0.38516 Eigenvalues --- 0.40176 0.47335 0.52447 0.54276 0.62479 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.01231964D-08. Quartic linear search produced a step of -0.33069. Iteration 1 RMS(Cart)= 0.00029016 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00001 0.00001 0.00002 2.03332 R2 2.61010 0.00053 0.00002 0.00008 0.00010 2.61020 R3 2.61036 0.00046 0.00004 -0.00005 -0.00002 2.61034 R4 2.02745 -0.00030 0.00000 0.00001 0.00001 2.02746 R5 2.03000 0.00002 0.00001 0.00002 0.00003 2.03004 R6 4.15740 -0.01061 0.00000 0.00000 0.00000 4.15740 R7 4.74841 -0.00081 0.00001 -0.00033 -0.00032 4.74809 R8 5.37384 -0.00125 -0.00032 0.00093 0.00061 5.37444 R9 4.74751 0.00129 -0.00001 0.00025 0.00024 4.74775 R10 2.03003 0.00001 0.00000 0.00002 0.00002 2.03005 R11 2.02745 -0.00028 0.00000 0.00006 0.00006 2.02751 R12 4.15740 -0.01058 0.00000 0.00000 0.00000 4.15740 R13 4.74871 -0.00084 -0.00016 -0.00039 -0.00055 4.74816 R14 4.74861 0.00125 -0.00012 -0.00008 -0.00020 4.74841 R15 5.37542 -0.00128 0.00017 0.00018 0.00034 5.37577 R16 2.03007 -0.00001 -0.00001 0.00000 -0.00002 2.03005 R17 2.02752 0.00040 0.00001 -0.00004 -0.00003 2.02749 R18 2.61042 0.00010 0.00000 -0.00007 -0.00008 2.61034 R19 2.61020 0.00014 -0.00004 0.00004 0.00001 2.61021 R20 2.03333 0.00000 0.00000 -0.00001 0.00000 2.03332 R21 2.02752 0.00039 0.00000 -0.00002 -0.00002 2.02749 R22 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 A1 2.06127 -0.00056 0.00004 -0.00003 0.00001 2.06128 A2 2.06125 -0.00057 0.00002 -0.00003 -0.00002 2.06123 A3 2.12877 0.00114 -0.00001 0.00006 0.00005 2.12882 A4 2.09020 0.00078 0.00010 0.00007 0.00017 2.09036 A5 2.09496 -0.00032 0.00016 -0.00005 0.00011 2.09508 A6 2.00711 -0.00038 0.00009 -0.00004 0.00005 2.00716 A7 2.09488 -0.00033 0.00002 0.00007 0.00010 2.09498 A8 2.09031 0.00076 0.00005 -0.00003 0.00002 2.09033 A9 2.00703 -0.00038 0.00004 0.00003 0.00008 2.00711 A10 2.00713 0.00004 -0.00002 0.00003 0.00000 2.00714 A11 2.09507 0.00001 -0.00008 0.00002 -0.00006 2.09501 A12 2.09041 -0.00032 -0.00002 -0.00007 -0.00009 2.09032 A13 2.12886 -0.00029 0.00000 -0.00001 -0.00002 2.12885 A14 2.06124 0.00007 0.00001 -0.00002 -0.00001 2.06123 A15 2.06127 0.00007 0.00002 -0.00001 0.00001 2.06128 A16 2.09037 -0.00030 0.00000 0.00003 0.00003 2.09040 A17 2.09511 0.00002 -0.00001 -0.00004 -0.00005 2.09506 A18 2.00714 0.00003 -0.00001 0.00000 -0.00001 2.00714 D1 -2.92644 -0.00001 -0.00037 0.00017 -0.00020 -2.92664 D2 -0.25203 0.00008 0.00050 0.00011 0.00061 -0.25142 D3 0.48903 0.00002 -0.00058 0.00018 -0.00040 0.48863 D4 -3.11974 0.00012 0.00029 0.00012 0.00041 -3.11933 D5 0.25150 -0.00006 -0.00006 -0.00014 -0.00019 0.25130 D6 2.92576 -0.00001 0.00024 0.00006 0.00029 2.92605 D7 3.11921 -0.00010 0.00016 -0.00015 0.00001 3.11922 D8 -0.48971 -0.00004 0.00045 0.00004 0.00050 -0.48922 D9 3.11920 -0.00028 0.00032 -0.00013 0.00019 3.11938 D10 0.25113 0.00033 0.00021 0.00005 0.00026 0.25138 D11 -0.48875 -0.00093 -0.00001 -0.00017 -0.00018 -0.48893 D12 2.92636 -0.00032 -0.00012 0.00001 -0.00011 2.92626 D13 0.48860 0.00091 -0.00009 0.00022 0.00013 0.48873 D14 -3.11930 0.00030 -0.00013 0.00018 0.00005 -3.11925 D15 -2.92652 0.00030 0.00002 0.00003 0.00005 -2.92647 D16 -0.25124 -0.00031 -0.00002 0.00000 -0.00002 -0.25126 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-7.860184D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3812 -DE/DX = 0.0005 ! ! R3 R(2,6) 1.3813 -DE/DX = 0.0005 ! ! R4 R(3,4) 1.0729 -DE/DX = -0.0003 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2 -DE/DX = -0.0106 ! ! R7 R(3,15) 2.5128 -DE/DX = -0.0008 ! ! R8 R(4,12) 2.8437 -DE/DX = -0.0012 ! ! R9 R(4,13) 2.5123 -DE/DX = 0.0013 ! ! R10 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0729 -DE/DX = -0.0003 ! ! R12 R(6,10) 2.2 -DE/DX = -0.0106 ! ! R13 R(6,11) 2.5129 -DE/DX = -0.0008 ! ! R14 R(8,10) 2.5129 -DE/DX = 0.0013 ! ! R15 R(8,12) 2.8446 -DE/DX = -0.0013 ! ! R16 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0729 -DE/DX = 0.0004 ! ! R18 R(10,12) 1.3814 -DE/DX = 0.0001 ! ! R19 R(12,13) 1.3813 -DE/DX = 0.0001 ! ! R20 R(12,14) 1.076 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0729 -DE/DX = 0.0004 ! ! R22 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1023 -DE/DX = -0.0006 ! ! A2 A(1,2,6) 118.1009 -DE/DX = -0.0006 ! ! A3 A(3,2,6) 121.9694 -DE/DX = 0.0011 ! ! A4 A(2,3,4) 119.7594 -DE/DX = 0.0008 ! ! A5 A(2,3,5) 120.0325 -DE/DX = -0.0003 ! ! A6 A(4,3,5) 114.9992 -DE/DX = -0.0004 ! ! A7 A(2,6,7) 120.0278 -DE/DX = -0.0003 ! ! A8 A(2,6,8) 119.7659 -DE/DX = 0.0008 ! ! A9 A(7,6,8) 114.9943 -DE/DX = -0.0004 ! ! A10 A(9,10,11) 115.0003 -DE/DX = 0.0 ! ! A11 A(9,10,12) 120.0388 -DE/DX = 0.0 ! ! A12 A(11,10,12) 119.7715 -DE/DX = -0.0003 ! ! A13 A(10,12,13) 121.9748 -DE/DX = -0.0003 ! ! A14 A(10,12,14) 118.1002 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1023 -DE/DX = 0.0001 ! ! A16 A(12,13,15) 119.7696 -DE/DX = -0.0003 ! ! A17 A(12,13,16) 120.0411 -DE/DX = 0.0 ! ! A18 A(15,13,16) 115.0009 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.6728 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -14.4403 -DE/DX = 0.0001 ! ! D3 D(6,2,3,4) 28.0194 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -178.7482 -DE/DX = 0.0001 ! ! D5 D(1,2,6,7) 14.4097 -DE/DX = -0.0001 ! ! D6 D(1,2,6,8) 167.6335 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 178.7178 -DE/DX = -0.0001 ! ! D8 D(3,2,6,8) -28.0584 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 178.7167 -DE/DX = -0.0003 ! ! D10 D(9,10,12,14) 14.3885 -DE/DX = 0.0003 ! ! D11 D(11,10,12,13) -28.0034 -DE/DX = -0.0009 ! ! D12 D(11,10,12,14) 167.6683 -DE/DX = -0.0003 ! ! D13 D(10,12,13,15) 27.9949 -DE/DX = 0.0009 ! ! D14 D(10,12,13,16) -178.7227 -DE/DX = 0.0003 ! ! D15 D(14,12,13,15) -167.6772 -DE/DX = 0.0003 ! ! D16 D(14,12,13,16) -14.3948 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053623 0.262952 0.086687 2 6 0 0.009949 -0.023353 1.121921 3 6 0 1.253967 -0.022268 1.722046 4 1 0 1.383150 -0.486263 2.680736 5 1 0 2.141648 0.029124 1.119257 6 6 0 -1.157632 -0.062573 1.859028 7 1 0 -2.109009 -0.041420 1.360587 8 1 0 -1.162253 -0.529330 2.825045 9 1 0 -2.032842 1.926807 3.280933 10 6 0 -1.145114 1.979176 2.678238 11 1 0 -1.274492 2.443756 1.719815 12 6 0 0.099091 1.979651 3.278359 13 6 0 1.266629 2.019434 2.541372 14 1 0 0.162625 1.692746 4.313445 15 1 0 1.271136 2.486136 1.575289 16 1 0 2.218114 1.997866 3.039615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075975 0.000000 3 C 2.113182 1.381206 0.000000 4 H 3.058550 2.128349 1.072878 0.000000 5 H 2.437230 2.132346 1.074232 1.810846 0.000000 6 C 2.113290 1.381344 2.415823 2.703755 3.382443 7 H 2.437227 2.132433 3.382400 3.759768 4.258087 8 H 3.058656 2.128544 2.704041 2.549854 3.759966 9 H 4.109614 3.554919 4.127000 4.225180 5.069557 10 C 3.294376 2.786828 3.267364 3.531361 4.127460 11 H 2.985554 2.844977 3.531909 4.070804 4.226243 12 C 3.627278 2.944519 2.786310 2.843711 3.555041 13 C 3.294506 2.786945 2.200000 2.512274 2.597961 14 H 4.467277 3.626863 3.293577 2.983874 4.109381 15 H 2.985544 2.844938 2.512752 3.173282 2.646254 16 H 4.109805 3.555119 2.597404 2.645157 2.751285 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.072880 1.810812 0.000000 9 H 2.597198 2.750899 2.645443 0.000000 10 C 2.200000 2.597711 2.512856 1.074265 0.000000 11 H 2.512911 2.646046 3.173857 1.810917 1.072915 12 C 2.786491 3.555036 2.844550 2.132590 1.381373 13 C 3.267628 4.127506 3.532158 3.382609 2.415959 14 H 3.293689 4.109383 2.984671 2.437405 2.113321 15 H 3.532045 4.226112 4.071401 3.760099 2.704028 16 H 4.127331 5.069696 4.226067 4.258393 3.382639 11 12 13 14 15 11 H 0.000000 12 C 2.128658 0.000000 13 C 2.704127 1.381260 0.000000 14 H 3.058797 1.075990 2.113243 0.000000 15 H 2.550080 2.128536 1.072915 3.058720 0.000000 16 H 3.760185 2.132507 1.074260 2.437371 1.810919 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 1 0 -1.803994 -0.000853 -1.317497 2 6 0 -1.440497 -0.000680 -0.304781 3 6 0 -1.069654 -1.208343 0.253571 4 1 0 -0.894179 -1.275136 1.309892 5 1 0 -1.357475 -2.129640 -0.217963 6 6 0 -1.070841 1.207479 0.253623 7 1 0 -1.359225 2.128446 -0.218250 8 1 0 -0.896018 1.274717 1.310027 9 1 0 1.356820 2.129786 0.218265 10 6 0 1.069853 1.208431 -0.253753 11 1 0 0.895006 1.275425 -1.310203 12 6 0 1.440199 0.000592 0.304958 13 6 0 1.071070 -1.207527 -0.253675 14 1 0 1.803119 0.000803 1.317897 15 1 0 0.896163 -1.274655 -1.310107 16 1 0 1.359004 -2.128606 0.218281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619584 3.6638760 2.3301537 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15285 -1.08958 -1.03947 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16894 0.28180 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58631 0.87533 0.88084 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07224 1.08353 1.11644 1.13239 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30017 1.30330 1.31632 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40394 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46201 1.51049 1.60782 1.64798 1.65629 Alpha virt. eigenvalues -- 1.75795 1.86357 1.97261 2.23378 2.26201 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464234 0.405898 -0.040912 0.002197 -0.002141 -0.040899 2 C 0.405898 5.272761 0.441321 -0.051693 -0.046115 0.441269 3 C -0.040912 0.441321 5.304216 0.397123 0.389724 -0.106050 4 H 0.002197 -0.051693 0.397123 0.469756 -0.023622 0.000586 5 H -0.002141 -0.046115 0.389724 -0.023622 0.470956 0.003066 6 C -0.040899 0.441269 -0.106050 0.000586 0.003066 5.304113 7 H -0.002142 -0.046114 0.003067 -0.000016 -0.000058 0.389704 8 H 0.002196 -0.051665 0.000584 0.001814 -0.000016 0.397102 9 H -0.000007 0.000512 0.000124 -0.000005 0.000000 -0.006588 10 C 0.000134 -0.036277 -0.016859 0.000323 0.000124 0.096471 11 H 0.000265 -0.003736 0.000322 0.000002 -0.000005 -0.011840 12 C 0.000025 -0.038466 -0.036330 -0.003754 0.000512 -0.036305 13 C 0.000130 -0.036262 0.096335 -0.011875 -0.006567 -0.016852 14 H 0.000003 0.000026 0.000131 0.000266 -0.000007 0.000132 15 H 0.000265 -0.003738 -0.011843 0.000524 -0.000245 0.000322 16 H -0.000007 0.000512 -0.006579 -0.000246 -0.000047 0.000124 7 8 9 10 11 12 1 H -0.002142 0.002196 -0.000007 0.000134 0.000265 0.000025 2 C -0.046114 -0.051665 0.000512 -0.036277 -0.003736 -0.038466 3 C 0.003067 0.000584 0.000124 -0.016859 0.000322 -0.036330 4 H -0.000016 0.001814 -0.000005 0.000323 0.000002 -0.003754 5 H -0.000058 -0.000016 0.000000 0.000124 -0.000005 0.000512 6 C 0.389704 0.397102 -0.006588 0.096471 -0.011840 -0.036305 7 H 0.470989 -0.023632 -0.000047 -0.006573 -0.000245 0.000513 8 H -0.023632 0.469745 -0.000246 -0.011853 0.000523 -0.003746 9 H -0.000047 -0.000246 0.470936 0.389699 -0.023618 -0.046102 10 C -0.006573 -0.011853 0.389699 5.304051 0.397096 0.441271 11 H -0.000245 0.000523 -0.023618 0.397096 0.469679 -0.051654 12 C 0.000513 -0.003746 -0.046102 0.441271 -0.051654 5.272816 13 C 0.000123 0.000322 0.003064 -0.106014 0.000589 0.441327 14 H -0.000007 0.000266 -0.002137 -0.040890 0.002194 0.405887 15 H -0.000005 0.000002 -0.000016 0.000587 0.001812 -0.051666 16 H 0.000000 -0.000005 -0.000058 0.003064 -0.000016 -0.046108 13 14 15 16 1 H 0.000130 0.000003 0.000265 -0.000007 2 C -0.036262 0.000026 -0.003738 0.000512 3 C 0.096335 0.000131 -0.011843 -0.006579 4 H -0.011875 0.000266 0.000524 -0.000246 5 H -0.006567 -0.000007 -0.000245 -0.000047 6 C -0.016852 0.000132 0.000322 0.000124 7 H 0.000123 -0.000007 -0.000005 0.000000 8 H 0.000322 0.000266 0.000002 -0.000005 9 H 0.003064 -0.002137 -0.000016 -0.000058 10 C -0.106014 -0.040890 0.000587 0.003064 11 H 0.000589 0.002194 0.001812 -0.000016 12 C 0.441327 0.405887 -0.051666 -0.046108 13 C 5.304137 -0.040899 0.397108 0.389712 14 H -0.040899 0.464193 0.002195 -0.002138 15 H 0.397108 0.002195 0.469673 -0.023616 16 H 0.389712 -0.002138 -0.023616 0.470927 Mulliken atomic charges: 1 1 H 0.210762 2 C -0.248232 3 C -0.414373 4 H 0.218622 5 H 0.214443 6 C -0.414356 7 H 0.214444 8 H 0.218610 9 H 0.214489 10 C -0.414354 11 H 0.218632 12 C -0.248219 13 C -0.414377 14 H 0.210786 15 H 0.218640 16 H 0.214484 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.037470 3 C 0.018692 4 H 0.000000 5 H 0.000000 6 C 0.018698 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018767 11 H 0.000000 12 C -0.037433 13 C 0.018747 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6409 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6219 ZZ= -36.6086 XY= -0.0043 XZ= 1.9051 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2400 YY= 3.1133 ZZ= 2.1267 XY= -0.0043 XZ= 1.9051 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0086 YYY= -0.0004 ZZZ= -0.0001 XYY= -0.0006 XXY= -0.0007 XXZ= -0.0043 XZZ= 0.0028 YZZ= 0.0015 YYZ= 0.0010 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9011 YYYY= -307.7458 ZZZZ= -87.0889 XXXY= -0.0299 XXXZ= 13.5665 YYYX= -0.0080 YYYZ= 0.0057 ZZZX= 2.5941 ZZZY= 0.0027 XXYY= -116.4067 XXZZ= -78.7484 YYZZ= -68.7585 XXYZ= 0.0040 YYXZ= 4.1287 ZZXY= -0.0032 N-N= 2.277235665017D+02 E-N=-9.937202211407D+02 KE= 2.311162144636D+02 Final structure in terms of initial Z-matrix: H C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 C,10,B11,3,A10,2,D9,0 C,12,B12,10,A11,3,D10,0 H,12,B13,10,A12,3,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.07597485 B2=1.38120635 B3=1.07287795 B4=1.07423184 B5=1.38134381 B6=1.07424804 B7=1.0728803 B8=4.12700037 B9=3.26736358 B10=1.07291526 B11=1.38137309 B12=1.3812598 B13=1.07599018 B14=1.07291499 B15=1.07426014 A1=118.10228695 A2=119.75935507 A3=120.03254802 A4=118.10091842 A5=120.02778251 A6=119.76592953 A7=56.4393082 A8=57.74487517 A9=95.29950294 A10=57.72411537 A11=121.9748376 A12=118.10019705 A13=119.76956172 A14=120.04106878 D1=-167.67275081 D2=-14.44031525 D3=164.9234966 D4=14.40972661 D5=167.63349604 D6=127.85775086 D7=115.96314476 D8=-57.92961648 D9=179.98237794 D10=48.37888425 D11=-115.94935271 D12=27.99486337 D13=-178.72267851 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|19-Mar-2011|0||# opt=modredun dant hf/3-21g geom=connectivity||Title Card Required||0,1|H,-0.0536227 641,0.2629518046,0.0866871051|C,0.0099489777,-0.023352994,1.1219214096 |C,1.2539666492,-0.0222676624,1.7220462677|H,1.3831498065,-0.486263323 6,2.6807364381|H,2.1416477282,0.0291243065,1.1192567386|C,-1.157632416 5,-0.0625732477,1.8590280321|H,-2.1090092357,-0.0414199228,1.360586923 8|H,-1.1622529772,-0.529329947,2.8250451022|H,-2.0328422023,1.92680681 05,3.2809331624|C,-1.1451138055,1.9791758121,2.6782375363|H,-1.2744922 504,2.4437557337,1.7198149471|C,0.0990910453,1.9796509978,3.2783589117 |C,1.266629326,2.0194340511,2.541371587|H,0.1626247599,1.6927462204,4. 3134453743|H,1.271136186,2.4861360259,1.5752890147|H,2.2181138007,1.99 7866096,3.039615472||Version=IA32W-G03RevE.01|State=1-A|HF=-231.615185 2|RMSD=4.263e-009|RMSF=3.256e-003|Thermal=0.|Dipole=-0.0001125,0.00002 4,0.0000988|PG=C01 [X(C6H10)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sat Mar 19 19:32:50 2011.