Entering Link 1 = C:\G09W\l1.exe PID= 2468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ lkr_da_ts_opt1.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- D-A TS optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.72473 0.57489 C 0. 1.50303 -0.50975 H 0.00001 1.18347 1.58072 H -0.00001 2.59856 -0.43826 H -0.00002 1.10644 -1.53328 C 0. -0.72473 0.57489 C 0. -1.50303 -0.50975 H -0.00001 -1.18347 1.58072 H 0.00001 -2.59856 -0.43826 H 0.00002 -1.10644 -1.53328 C -1.87836 -0.68293 -1.48796 C -1.78259 0.63936 -1.46708 H -2.37048 -1.22962 -2.30352 H -1.47198 -1.32019 -0.69114 H -1.29045 1.18605 -0.65153 H -2.18897 1.27662 -2.26391 The following ModRedundant input section has been read: B 2 12 2.2000 F B 7 11 2.2000 F Iteration 1 RMS(Cart)= 0.03905669 RMS(Int)= 0.00553247 Iteration 2 RMS(Cart)= 0.00100616 RMS(Int)= 0.00546759 Iteration 3 RMS(Cart)= 0.00002809 RMS(Int)= 0.00546758 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00546758 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00546758 Iteration 1 RMS(Cart)= 0.00413511 RMS(Int)= 0.00057580 Iteration 2 RMS(Cart)= 0.00050038 RMS(Int)= 0.00060562 Iteration 3 RMS(Cart)= 0.00008367 RMS(Int)= 0.00061611 Iteration 4 RMS(Cart)= 0.00002044 RMS(Int)= 0.00061882 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.00061961 Iteration 6 RMS(Cart)= 0.00000183 RMS(Int)= 0.00061986 Iteration 7 RMS(Cart)= 0.00000057 RMS(Int)= 0.00061993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3313 estimate D2E/DX2 ! ! R2 R(1,3) 1.1055 estimate D2E/DX2 ! ! R3 R(1,6) 1.4473 estimate D2E/DX2 ! ! R4 R(2,4) 1.0979 estimate D2E/DX2 ! ! R5 R(2,5) 1.0977 estimate D2E/DX2 ! ! R6 R(2,12) 2.2 Frozen ! ! R7 R(2,15) 1.3375 estimate D2E/DX2 ! ! R8 R(6,7) 1.3362 estimate D2E/DX2 ! ! R9 R(6,8) 1.1055 estimate D2E/DX2 ! ! R10 R(7,9) 1.0979 estimate D2E/DX2 ! ! R11 R(7,10) 1.0977 estimate D2E/DX2 ! ! R12 R(7,11) 2.2 Frozen ! ! R13 R(7,14) 1.4883 estimate D2E/DX2 ! ! R14 R(11,12) 1.3281 estimate D2E/DX2 ! ! R15 R(11,13) 1.0983 estimate D2E/DX2 ! ! R16 R(11,14) 1.0955 estimate D2E/DX2 ! ! R17 R(12,15) 1.0984 estimate D2E/DX2 ! ! R18 R(12,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.4333 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.4379 estimate D2E/DX2 ! ! A3 A(3,1,6) 115.1288 estimate D2E/DX2 ! ! A4 A(1,2,4) 122.3906 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.6986 estimate D2E/DX2 ! ! A6 A(1,2,15) 86.601 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.9107 estimate D2E/DX2 ! ! A8 A(4,2,15) 104.3114 estimate D2E/DX2 ! ! A9 A(5,2,15) 79.4232 estimate D2E/DX2 ! ! A10 A(1,6,7) 125.0276 estimate D2E/DX2 ! ! A11 A(1,6,8) 114.8341 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.1383 estimate D2E/DX2 ! ! A13 A(6,7,9) 121.928 estimate D2E/DX2 ! ! A14 A(6,7,10) 123.1583 estimate D2E/DX2 ! ! A15 A(9,7,10) 114.9138 estimate D2E/DX2 ! ! A16 A(12,11,13) 122.5959 estimate D2E/DX2 ! ! A17 A(12,11,14) 122.9565 estimate D2E/DX2 ! ! A18 A(13,11,14) 114.446 estimate D2E/DX2 ! ! A19 A(11,12,15) 122.4111 estimate D2E/DX2 ! ! A20 A(11,12,16) 122.8702 estimate D2E/DX2 ! ! A21 A(15,12,16) 114.7187 estimate D2E/DX2 ! ! A22 A(2,15,12) 128.8872 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0491 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9865 estimate D2E/DX2 ! ! D3 D(3,1,2,15) -104.8568 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 179.9035 estimate D2E/DX2 ! ! D5 D(6,1,2,5) -0.0339 estimate D2E/DX2 ! ! D6 D(6,1,2,15) 75.0958 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -0.0405 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -179.9999 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.9144 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.045 estimate D2E/DX2 ! ! D11 D(1,2,15,12) -115.6518 estimate D2E/DX2 ! ! D12 D(4,2,15,12) 121.7552 estimate D2E/DX2 ! ! D13 D(5,2,15,12) 8.5158 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -179.979 estimate D2E/DX2 ! ! D15 D(1,6,7,10) 0.0216 estimate D2E/DX2 ! ! D16 D(8,6,7,9) -0.0215 estimate D2E/DX2 ! ! D17 D(8,6,7,10) 179.979 estimate D2E/DX2 ! ! D18 D(13,11,12,15) 179.9796 estimate D2E/DX2 ! ! D19 D(13,11,12,16) 0.024 estimate D2E/DX2 ! ! D20 D(14,11,12,15) 0.4706 estimate D2E/DX2 ! ! D21 D(14,11,12,16) -179.485 estimate D2E/DX2 ! ! D22 D(11,12,15,2) 87.789 estimate D2E/DX2 ! ! D23 D(16,12,15,2) -92.252 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008239 0.730254 0.581950 2 6 0 0.009458 1.500412 -0.503838 3 1 0 -0.016797 1.183787 1.590109 4 1 0 0.015397 2.596798 -0.447168 5 1 0 0.018203 1.090014 -1.521868 6 6 0 -0.018710 -0.716828 0.558899 7 6 0 -0.012824 -1.466308 -0.547303 8 1 0 -0.033264 -1.196960 1.554598 9 1 0 -0.021718 -2.563341 -0.505413 10 1 0 0.001123 -1.042326 -1.559696 11 6 0 -1.870689 -0.702564 -1.444539 12 6 0 -1.765019 0.621197 -1.462071 13 1 0 -2.353702 -1.268290 -2.252529 14 1 0 -1.491948 -1.319836 -0.622504 15 1 0 -1.281561 1.184010 -0.652080 16 1 0 -2.152529 1.239277 -2.283049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331313 0.000000 3 H 1.105509 2.117913 0.000000 4 H 2.131579 1.097866 2.479543 0.000000 5 H 2.134521 1.097674 3.113587 1.850780 0.000000 6 C 1.447303 2.458934 2.162345 3.463156 2.756017 7 C 2.469842 2.967122 3.404637 4.064438 2.735968 8 H 2.158894 3.393347 2.381069 4.289760 3.833738 9 H 3.468474 4.063873 4.293275 5.160601 3.792331 10 H 2.780068 2.753257 3.857094 3.805410 2.132744 11 C 3.102959 3.045157 4.025460 3.929105 2.605231 12 C 2.697442 2.200000 3.562104 2.846561 1.844789 13 H 4.186842 4.038336 5.122467 4.879638 3.423652 14 H 2.802672 3.197202 3.652377 4.200340 2.982748 15 H 1.830321 1.337466 2.574303 1.928745 1.566765 16 H 3.614596 2.812111 4.423322 3.148527 2.305158 6 7 8 9 10 6 C 0.000000 7 C 1.336203 0.000000 8 H 1.105511 2.119187 0.000000 9 H 2.131287 1.097869 2.471999 0.000000 10 H 2.143546 1.097678 3.118321 1.850817 0.000000 11 C 2.728332 2.200000 3.551814 2.786242 1.905880 12 C 2.987344 2.874833 3.924915 3.754407 2.428187 13 H 3.696001 2.902880 4.459118 3.188686 2.465010 14 H 1.982363 1.488259 2.623477 1.929143 1.784545 15 H 2.583495 2.940214 3.478030 3.956180 2.724999 16 H 4.056624 3.861521 5.015383 4.707467 3.219808 11 12 13 14 15 11 C 0.000000 12 C 1.328088 0.000000 13 H 1.098269 2.131087 0.000000 14 H 1.095542 2.132381 1.844521 0.000000 15 H 2.129373 1.098443 3.118445 2.512844 0.000000 16 H 2.133842 1.098268 2.515809 3.121352 1.849784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425813 -0.177466 -0.270364 2 6 0 1.005195 -1.214960 0.450108 3 1 0 2.287750 -0.283408 -0.954462 4 1 0 1.485125 -2.200950 0.397189 5 1 0 0.153875 -1.151567 1.140126 6 6 0 0.825970 1.139254 -0.236850 7 6 0 -0.222487 1.485467 0.515688 8 1 0 1.302994 1.883806 -0.900359 9 1 0 -0.637414 2.501801 0.500954 10 1 0 -0.733663 0.787066 1.190840 11 6 0 -1.669597 0.037873 -0.290752 12 6 0 -1.088121 -1.154284 -0.223944 13 1 0 -2.742092 0.184282 -0.104976 14 1 0 -1.123893 0.953863 -0.542509 15 1 0 -0.015153 -1.297291 -0.410664 16 1 0 -1.638169 -2.072906 0.020543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433446 3.9159122 2.3538285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9846497253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.248026316417 A.U. after 15 cycles Convg = 0.3999D-08 -V/T = 1.0115 ********************************************************************** 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) Virtual (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 -- -1.42952 -1.18246 -1.17351 -0.89310 -0.81430 Alpha occ. eigenvalues -- -0.68162 -0.63172 -0.58448 -0.56227 -0.52859 Alpha occ. eigenvalues -- -0.51547 -0.45632 -0.44987 -0.44781 -0.40279 Alpha occ. eigenvalues -- -0.35273 -0.30054 Alpha virt. eigenvalues -- 0.01483 0.05330 0.08557 0.14113 0.14329 Alpha virt. eigenvalues -- 0.14604 0.15057 0.16405 0.17134 0.18339 Alpha virt. eigenvalues -- 0.18664 0.20059 0.20299 0.20692 0.21042 Alpha virt. eigenvalues -- 0.21851 0.21892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.180939 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177633 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881347 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875746 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.186666 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176580 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877161 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.260463 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.297891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.901088 0.000000 0.000000 0.000000 14 H 0.000000 0.838076 0.000000 0.000000 15 H 0.000000 0.000000 0.814603 0.000000 16 H 0.000000 0.000000 0.000000 0.897514 Mulliken atomic charges: 1 1 C -0.180939 2 C -0.177633 3 H 0.124658 4 H 0.118653 5 H 0.124254 6 C -0.186666 7 C -0.176580 8 H 0.122839 9 H 0.115483 10 H 0.125566 11 C -0.260463 12 C -0.297891 13 H 0.098912 14 H 0.161924 15 H 0.185397 16 H 0.102486 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056282 2 C 0.065274 6 C -0.063827 7 C 0.064470 11 C 0.000372 12 C -0.010009 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0627 Y= -0.0630 Z= 0.3138 Tot= 0.3261 N-N= 1.439846497253D+02 E-N=-2.431622783646D+02 KE=-2.149676876897D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030689254 -0.021985226 0.044612874 2 6 0.085760136 0.043145392 0.010660068 3 1 -0.000103839 -0.000549470 -0.000759291 4 1 0.004089724 0.004860154 0.000756090 5 1 0.043944024 0.003512938 -0.017545467 6 6 0.025353867 0.013698938 0.030521429 7 6 0.065482175 -0.024342181 0.011723868 8 1 -0.000105929 0.000326877 -0.000850562 9 1 0.004528968 -0.004446644 0.000548102 10 1 0.031625901 -0.002538293 -0.010424497 11 6 -0.063030863 0.016148209 -0.034152173 12 6 -0.077672993 -0.021638175 -0.042422854 13 1 0.000857308 0.000030728 -0.003066421 14 1 -0.061093267 -0.009622342 0.007012702 15 1 -0.090169892 0.004183414 0.006018868 16 1 -0.000154574 -0.000784319 -0.002632734 ------------------------------------------------------------------- Cartesian Forces: Max 0.090169892 RMS 0.031869666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092470891 RMS 0.023668895 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00663 0.01663 0.02130 0.02267 0.02341 Eigenvalues --- 0.02556 0.02933 0.02933 0.03040 0.04661 Eigenvalues --- 0.05698 0.07976 0.10920 0.11855 0.12696 Eigenvalues --- 0.15451 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17199 0.20053 Eigenvalues --- 0.21999 0.29709 0.33080 0.33080 0.33788 Eigenvalues --- 0.33874 0.33874 0.33919 0.33919 0.33940 Eigenvalues --- 0.33941 0.38416 0.57585 0.58333 0.59826 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.55818545D-02 EMin= 6.62847977D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.06703513 RMS(Int)= 0.00343858 Iteration 2 RMS(Cart)= 0.00362079 RMS(Int)= 0.00123142 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00123137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123137 Iteration 1 RMS(Cart)= 0.00019252 RMS(Int)= 0.00007954 Iteration 2 RMS(Cart)= 0.00006001 RMS(Int)= 0.00008724 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00009225 Iteration 4 RMS(Cart)= 0.00000637 RMS(Int)= 0.00009400 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00009456 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00009474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51582 0.04252 0.00000 0.03694 0.03719 2.55300 R2 2.08911 -0.00092 0.00000 -0.00137 -0.00137 2.08774 R3 2.73501 -0.01225 0.00000 -0.01775 -0.01761 2.71740 R4 2.07467 0.00491 0.00000 0.00720 0.00720 2.08187 R5 2.07430 0.01531 0.00000 0.02242 0.02242 2.09672 R6 4.15740 0.08856 0.00000 0.00000 0.00000 4.15740 R7 2.52744 0.09247 0.00000 0.13078 0.13213 2.65958 R8 2.52506 0.02425 0.00000 0.02351 0.02342 2.54848 R9 2.08911 -0.00091 0.00000 -0.00136 -0.00136 2.08776 R10 2.07467 0.00443 0.00000 0.00649 0.00649 2.08116 R11 2.07431 0.00904 0.00000 0.01323 0.01323 2.08754 R12 4.15740 0.06484 0.00000 0.00000 0.00000 4.15740 R13 2.81240 0.07121 0.00000 0.19649 0.19707 3.00947 R14 2.50972 0.02270 0.00000 0.02194 0.02178 2.53150 R15 2.07543 0.00186 0.00000 0.00273 0.00273 2.07816 R16 2.07027 0.02068 0.00000 0.02538 0.02556 2.09583 R17 2.07576 0.01184 0.00000 -0.04062 -0.03922 2.03654 R18 2.07543 0.00158 0.00000 0.00232 0.00232 2.07774 A1 2.10196 0.00639 0.00000 0.02035 0.01975 2.12170 A2 2.17185 -0.01237 0.00000 -0.03973 -0.03922 2.13263 A3 2.00938 0.00598 0.00000 0.01935 0.01873 2.02811 A4 2.13612 -0.00690 0.00000 -0.01037 -0.01287 2.12325 A5 2.14149 0.01201 0.00000 0.02197 0.01758 2.15907 A6 1.51147 0.00681 0.00000 0.04662 0.04635 1.55782 A7 2.00557 -0.00508 0.00000 -0.01147 -0.01381 1.99176 A8 1.82058 -0.00382 0.00000 -0.01810 -0.01781 1.80277 A9 1.38620 0.02606 0.00000 0.09947 0.09870 1.48489 A10 2.18214 -0.01453 0.00000 -0.03683 -0.03675 2.14540 A11 2.00423 0.00733 0.00000 0.01858 0.01808 2.02231 A12 2.09681 0.00719 0.00000 0.01821 0.01770 2.11451 A13 2.12804 -0.00480 0.00000 -0.01215 -0.01586 2.11219 A14 2.14952 0.00890 0.00000 0.02256 0.01886 2.16838 A15 2.00562 -0.00411 0.00000 -0.01041 -0.01416 1.99146 A16 2.13970 -0.00573 0.00000 -0.01792 -0.01781 2.12189 A17 2.14600 0.00868 0.00000 0.02872 0.02850 2.17450 A18 1.99746 -0.00291 0.00000 -0.01078 -0.01067 1.98679 A19 2.13648 0.00571 0.00000 0.01934 0.01930 2.15578 A20 2.14449 -0.00485 0.00000 -0.01473 -0.01476 2.12973 A21 2.00222 -0.00086 0.00000 -0.00460 -0.00462 1.99760 A22 2.24951 -0.00719 0.00000 -0.08624 -0.08468 2.16483 D1 -0.00086 0.00958 0.00000 0.05678 0.05656 0.05570 D2 -3.14136 -0.02291 0.00000 -0.09750 -0.09769 3.04414 D3 -1.83010 0.01049 0.00000 0.04954 0.04981 -1.78029 D4 3.13991 0.00073 0.00000 0.01480 0.01448 -3.12880 D5 -0.00059 -0.03176 0.00000 -0.13947 -0.13977 -0.14036 D6 1.31067 0.00165 0.00000 0.00756 0.00773 1.31840 D7 -0.00071 0.00219 0.00000 0.02160 0.02153 0.02082 D8 -3.14159 0.01147 0.00000 0.06770 0.06763 -3.07396 D9 3.14010 -0.00624 0.00000 -0.01837 -0.01843 3.12167 D10 -0.00079 0.00305 0.00000 0.02773 0.02767 0.02688 D11 -2.01850 -0.00622 0.00000 0.01379 0.01074 -2.00777 D12 2.12503 -0.00052 0.00000 0.01387 0.01366 2.13869 D13 0.14863 -0.00075 0.00000 0.00442 0.00655 0.15518 D14 -3.14123 0.00085 0.00000 0.00240 0.00270 -3.13853 D15 0.00038 0.03225 0.00000 0.17248 0.17228 0.17266 D16 -0.00038 -0.00889 0.00000 -0.04597 -0.04578 -0.04615 D17 3.14123 0.02251 0.00000 0.12410 0.12381 -3.01815 D18 3.14124 0.00429 0.00000 0.01780 0.01785 -3.12410 D19 0.00042 -0.00043 0.00000 0.00297 0.00291 0.00333 D20 0.00821 -0.00190 0.00000 0.01438 0.01398 0.02220 D21 -3.13260 -0.00662 0.00000 -0.00045 -0.00096 -3.13356 D22 1.53221 -0.00977 0.00000 0.00546 0.00467 1.53687 D23 -1.61010 -0.00542 0.00000 0.01918 0.01857 -1.59153 Item Value Threshold Converged? Maximum Force 0.063689 0.000450 NO RMS Force 0.017894 0.000300 NO Maximum Displacement 0.234826 0.001800 NO RMS Displacement 0.065837 0.001200 NO Predicted change in Energy=-4.451522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026550 0.729426 0.615236 2 6 0 -0.004933 1.474156 -0.511514 3 1 0 0.029098 1.195740 1.616780 4 1 0 0.022916 2.574967 -0.477902 5 1 0 0.081165 1.049406 -1.532910 6 6 0 0.006335 -0.708083 0.584209 7 6 0 -0.021601 -1.416128 -0.563223 8 1 0 -0.031481 -1.210980 1.567182 9 1 0 -0.039397 -2.517211 -0.550372 10 1 0 0.125387 -0.979014 -1.567037 11 6 0 -1.918248 -0.716587 -1.431193 12 6 0 -1.801445 0.617802 -1.449170 13 1 0 -2.341880 -1.269063 -2.282474 14 1 0 -1.613156 -1.363951 -0.583923 15 1 0 -1.377146 1.188979 -0.639763 16 1 0 -2.124983 1.219842 -2.310425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350992 0.000000 3 H 1.104783 2.146697 0.000000 4 H 2.144991 1.101676 2.507987 0.000000 5 H 2.172533 1.109538 3.153517 1.855740 0.000000 6 C 1.437986 2.441906 2.165932 3.450619 2.752556 7 C 2.448364 2.890795 3.402475 3.992255 2.651361 8 H 2.162116 3.395826 2.407993 4.303339 3.838308 9 H 3.450165 3.991705 4.299679 5.093075 3.701442 10 H 2.773238 2.673790 3.856879 3.718534 2.029189 11 C 3.171918 3.050563 4.091368 3.938427 2.669593 12 C 2.759673 2.199999 3.617312 2.846427 1.933265 13 H 4.242657 4.015329 5.186614 4.860586 3.436319 14 H 2.916992 3.262893 3.753946 4.266503 3.097675 15 H 1.938188 1.407388 2.658863 1.976698 1.715768 16 H 3.664573 2.792018 4.479239 3.131768 2.345349 6 7 8 9 10 6 C 0.000000 7 C 1.348595 0.000000 8 H 1.104794 2.140282 0.000000 9 H 2.135957 1.101301 2.488039 0.000000 10 H 2.171506 1.104680 3.146704 1.851165 0.000000 11 C 2.786744 2.200000 3.576949 2.747393 2.064889 12 C 3.026660 2.844226 3.946593 3.706879 2.505273 13 H 3.747891 2.891565 4.490119 3.139980 2.585225 14 H 2.101772 1.592544 2.674387 1.951371 2.034016 15 H 2.647824 2.937677 3.527212 3.941244 2.796003 16 H 4.079010 3.798062 5.032642 4.627420 3.232918 11 12 13 14 15 11 C 0.000000 12 C 1.339612 0.000000 13 H 1.099715 2.132304 0.000000 14 H 1.109066 2.170587 1.850707 0.000000 15 H 2.133151 1.077688 3.109852 2.564424 0.000000 16 H 2.136714 1.099495 2.498494 3.149407 1.830662 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440642 -0.305796 -0.275506 2 6 0 0.856510 -1.290545 0.441599 3 1 0 2.285534 -0.510125 -0.957381 4 1 0 1.231812 -2.325973 0.414612 5 1 0 0.067551 -1.113905 1.201477 6 6 0 0.969995 1.052441 -0.236960 7 6 0 -0.066819 1.447411 0.529672 8 1 0 1.481945 1.759415 -0.914209 9 1 0 -0.403152 2.496093 0.532876 10 1 0 -0.542822 0.818633 1.303220 11 6 0 -1.687714 0.217167 -0.306509 12 6 0 -1.220303 -1.036401 -0.238293 13 1 0 -2.725340 0.460391 -0.035312 14 1 0 -1.093235 1.093750 -0.635485 15 1 0 -0.205922 -1.307326 -0.481277 16 1 0 -1.850236 -1.876614 0.087462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5268374 3.7723837 2.3445233 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3252850681 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.205988395569 A.U. after 14 cycles Convg = 0.4339D-08 -V/T = 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022491875 -0.002866937 0.015136858 2 6 0.081141063 0.027517509 0.020826444 3 1 -0.000312061 0.000215712 -0.002914489 4 1 0.000591368 0.001052066 0.000607772 5 1 0.028916444 0.004491472 -0.002724467 6 6 0.016132481 0.002125377 0.010399921 7 6 0.062043530 -0.018000881 0.016079557 8 1 -0.000383798 -0.000186682 -0.002367188 9 1 0.001976541 -0.001806591 0.000125871 10 1 0.014362267 -0.002793577 0.000929719 11 6 -0.046512634 0.018757547 -0.023098163 12 6 -0.071403212 -0.039048185 -0.045355197 13 1 0.001551483 0.000249967 -0.001520894 14 1 -0.045258646 -0.000750914 -0.001055874 15 1 -0.065330617 0.012199206 0.017091272 16 1 -0.000006083 -0.001155089 -0.002161143 ------------------------------------------------------------------- Cartesian Forces: Max 0.081141063 RMS 0.026190014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.072750392 RMS 0.017266434 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.20D-02 DEPred=-4.45D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 4.22D-01 DXNew= 5.0454D-01 1.2674D+00 Trust test= 9.44D-01 RLast= 4.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09598815 RMS(Int)= 0.03139792 Iteration 2 RMS(Cart)= 0.03745509 RMS(Int)= 0.00715011 Iteration 3 RMS(Cart)= 0.00124244 RMS(Int)= 0.00705813 Iteration 4 RMS(Cart)= 0.00001178 RMS(Int)= 0.00705812 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00705812 Iteration 1 RMS(Cart)= 0.00087167 RMS(Int)= 0.00034895 Iteration 2 RMS(Cart)= 0.00029103 RMS(Int)= 0.00038313 Iteration 3 RMS(Cart)= 0.00009502 RMS(Int)= 0.00040537 Iteration 4 RMS(Cart)= 0.00002981 RMS(Int)= 0.00041310 Iteration 5 RMS(Cart)= 0.00000924 RMS(Int)= 0.00041556 Iteration 6 RMS(Cart)= 0.00000285 RMS(Int)= 0.00041632 Iteration 7 RMS(Cart)= 0.00000088 RMS(Int)= 0.00041656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55300 0.01328 0.07438 0.00000 0.07518 2.62818 R2 2.08774 -0.00255 -0.00274 0.00000 -0.00274 2.08500 R3 2.71740 0.00031 -0.03521 0.00000 -0.03471 2.68269 R4 2.08187 0.00108 0.01440 0.00000 0.01440 2.09627 R5 2.09672 0.00303 0.04484 0.00000 0.04484 2.14156 R6 4.15740 0.07061 0.00000 0.00000 0.00000 4.15740 R7 2.65958 0.07275 0.26427 0.00000 0.27074 2.93032 R8 2.54848 0.00739 0.04684 0.00000 0.04651 2.59498 R9 2.08776 -0.00201 -0.00271 0.00000 -0.00271 2.08505 R10 2.08116 0.00178 0.01297 0.00000 0.01297 2.09413 R11 2.08754 -0.00004 0.02647 0.00000 0.02647 2.11401 R12 4.15740 0.05942 0.00000 0.00000 0.00000 4.15740 R13 3.00947 0.04422 0.39414 0.00000 0.39561 3.40508 R14 2.53150 0.00160 0.04355 0.00000 0.04302 2.57452 R15 2.07816 0.00045 0.00547 0.00000 0.00547 2.08363 R16 2.09583 0.00062 0.05112 0.00000 0.05122 2.14705 R17 2.03654 0.02555 -0.07844 0.00000 -0.07269 1.96385 R18 2.07774 0.00106 0.00464 0.00000 0.00464 2.08238 A1 2.12170 -0.00178 0.03949 0.00000 0.03673 2.15843 A2 2.13263 0.00079 -0.07844 0.00000 -0.07750 2.05513 A3 2.02811 0.00079 0.03747 0.00000 0.03474 2.06285 A4 2.12325 -0.00433 -0.02573 0.00000 -0.03881 2.08444 A5 2.15907 0.00379 0.03515 0.00000 0.00856 2.16763 A6 1.55782 0.01124 0.09269 0.00000 0.09019 1.64801 A7 1.99176 -0.00213 -0.02762 0.00000 -0.04161 1.95015 A8 1.80277 -0.00465 -0.03562 0.00000 -0.03370 1.76906 A9 1.48489 0.01193 0.19739 0.00000 0.19286 1.67775 A10 2.14540 -0.00093 -0.07349 0.00000 -0.07418 2.07121 A11 2.02231 0.00153 0.03616 0.00000 0.03352 2.05583 A12 2.11451 -0.00091 0.03540 0.00000 0.03272 2.14723 A13 2.11219 -0.00115 -0.03172 0.00000 -0.05223 2.05995 A14 2.16838 0.00014 0.03772 0.00000 0.01758 2.18595 A15 1.99146 -0.00088 -0.02832 0.00000 -0.05093 1.94053 A16 2.12189 -0.00268 -0.03562 0.00000 -0.03535 2.08655 A17 2.17450 0.00379 0.05700 0.00000 0.05643 2.23092 A18 1.98679 -0.00111 -0.02135 0.00000 -0.02108 1.96571 A19 2.15578 0.00174 0.03861 0.00000 0.03885 2.19463 A20 2.12973 -0.00298 -0.02952 0.00000 -0.02993 2.09980 A21 1.99760 0.00118 -0.00924 0.00000 -0.00959 1.98802 A22 2.16483 -0.01625 -0.16936 0.00000 -0.15996 2.00486 D1 0.05570 0.00511 0.11312 0.00000 0.10997 0.16567 D2 3.04414 -0.01746 -0.19538 0.00000 -0.19380 2.85034 D3 -1.78029 0.00414 0.09962 0.00000 0.10127 -1.67901 D4 -3.12880 -0.00052 0.02896 0.00000 0.02557 -3.10323 D5 -0.14036 -0.02309 -0.27955 0.00000 -0.27820 -0.41856 D6 1.31840 -0.00149 0.01546 0.00000 0.01688 1.33527 D7 0.02082 -0.00302 0.04305 0.00000 0.04297 0.06379 D8 -3.07396 0.00462 0.13526 0.00000 0.13477 -2.93919 D9 3.12167 -0.00842 -0.03686 0.00000 -0.03646 3.08521 D10 0.02688 -0.00078 0.05534 0.00000 0.05534 0.08223 D11 -2.00777 -0.00241 0.02147 0.00000 0.00555 -2.00222 D12 2.13869 -0.00035 0.02732 0.00000 0.02671 2.16540 D13 0.15518 -0.00074 0.01310 0.00000 0.02631 0.18149 D14 -3.13853 0.00226 0.00540 0.00000 0.00966 -3.12887 D15 0.17266 0.01657 0.34457 0.00000 0.34044 0.51310 D16 -0.04615 -0.00571 -0.09155 0.00000 -0.08743 -0.13358 D17 -3.01815 0.00860 0.24762 0.00000 0.24335 -2.77480 D18 -3.12410 0.00458 0.03571 0.00000 0.03573 -3.08837 D19 0.00333 -0.00103 0.00583 0.00000 0.00581 0.00914 D20 0.02220 0.00332 0.02796 0.00000 0.02679 0.04898 D21 -3.13356 -0.00229 -0.00192 0.00000 -0.00313 -3.13670 D22 1.53687 -0.00697 0.00933 0.00000 0.00739 1.54426 D23 -1.59153 -0.00172 0.03715 0.00000 0.03583 -1.55570 Item Value Threshold Converged? Maximum Force 0.048549 0.000450 NO RMS Force 0.011417 0.000300 NO Maximum Displacement 0.448042 0.001800 NO RMS Displacement 0.122918 0.001200 NO Predicted change in Energy=-2.058230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098986 0.727150 0.669386 2 6 0 -0.035501 1.418171 -0.530054 3 1 0 0.119972 1.216338 1.658121 4 1 0 0.030638 2.525494 -0.531530 5 1 0 0.207894 0.981853 -1.547245 6 6 0 0.056073 -0.691080 0.623572 7 6 0 -0.038176 -1.308217 -0.599521 8 1 0 -0.034378 -1.234168 1.579751 9 1 0 -0.083319 -2.415234 -0.622088 10 1 0 0.362481 -0.900278 -1.561038 11 6 0 -2.003748 -0.740560 -1.408404 12 6 0 -1.881399 0.616275 -1.418658 13 1 0 -2.297535 -1.267058 -2.331569 14 1 0 -1.833463 -1.448893 -0.536536 15 1 0 -1.568585 1.203640 -0.620450 16 1 0 -2.082758 1.185865 -2.340242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390775 0.000000 3 H 1.103333 2.202957 0.000000 4 H 2.163542 1.109297 2.552732 0.000000 5 H 2.233873 1.133266 3.215134 1.856320 0.000000 6 C 1.419618 2.405863 2.170857 3.417785 2.744850 7 C 2.402427 2.727274 3.390477 3.834931 2.490612 8 H 2.166406 3.389126 2.456613 4.312399 3.840253 9 H 3.402310 3.834808 4.292901 4.942871 3.532835 10 H 2.773580 2.568369 3.860293 3.592481 1.888519 11 C 3.300436 3.050511 4.212270 3.946485 2.806661 12 C 2.879956 2.199999 3.719158 2.843941 2.124930 13 H 4.327344 3.946227 5.284810 4.800414 3.456868 14 H 3.150201 3.384193 3.966848 4.389834 3.331245 15 H 2.161368 1.550659 2.836066 2.076709 2.015941 16 H 3.745435 2.742627 4.565069 3.087472 2.432601 6 7 8 9 10 6 C 0.000000 7 C 1.373207 0.000000 8 H 1.103360 2.180533 0.000000 9 H 2.131620 1.108167 2.499081 0.000000 10 H 2.215891 1.118685 3.183322 1.837242 0.000000 11 C 2.893828 2.200000 3.612636 2.666622 2.376520 12 C 3.103817 2.787853 3.978201 3.613539 2.712048 13 H 3.821528 2.847171 4.519002 3.023803 2.793551 14 H 2.343177 1.801891 2.785943 2.001034 2.484503 15 H 2.788740 2.941431 3.624580 3.911811 3.006692 16 H 4.108736 3.664815 5.041702 4.462927 3.307316 11 12 13 14 15 11 C 0.000000 12 C 1.362379 0.000000 13 H 1.102607 2.133898 0.000000 14 H 1.136172 2.246187 1.862947 0.000000 15 H 2.142465 1.039224 3.092515 2.667046 0.000000 16 H 2.141419 1.101950 2.462323 3.202726 1.795097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490341 -0.386951 -0.286310 2 6 0 0.720972 -1.301315 0.425213 3 1 0 2.306926 -0.675568 -0.969854 4 1 0 1.019309 -2.369635 0.440330 5 1 0 0.076050 -1.033013 1.317614 6 6 0 1.103309 0.978188 -0.242518 7 6 0 0.044083 1.337477 0.554130 8 1 0 1.584326 1.672303 -0.952609 9 1 0 -0.256716 2.403909 0.570783 10 1 0 -0.261264 0.816568 1.495870 11 6 0 -1.723403 0.363684 -0.322068 12 6 0 -1.335711 -0.941244 -0.267895 13 1 0 -2.687888 0.663237 0.120400 14 1 0 -1.162298 1.238742 -0.780676 15 1 0 -0.431518 -1.320684 -0.612059 16 1 0 -1.984474 -1.694890 0.206888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076374 3.5206990 2.3292968 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2348482721 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.174134909939 A.U. after 14 cycles Convg = 0.8251D-08 -V/T = 1.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003811878 0.023165791 -0.030218496 2 6 0.083434935 0.012245533 0.036889093 3 1 -0.000929441 0.001727492 -0.006409193 4 1 -0.006077618 -0.004750923 0.000650179 5 1 0.002967711 0.007582950 0.017943657 6 6 -0.000471209 -0.010390655 -0.019812802 7 6 0.063174107 -0.023760114 0.024333151 8 1 -0.000466828 -0.001133696 -0.004772031 9 1 -0.002678711 0.001884651 -0.001128979 10 1 -0.009575716 -0.001007872 0.011913109 11 6 -0.017578159 0.020793617 -0.003579999 12 6 -0.056679708 -0.070177304 -0.054267613 13 1 0.001840332 0.000507636 0.001506914 14 1 -0.029167456 0.017918735 -0.013115253 15 1 -0.031755212 0.027339238 0.041592244 16 1 0.000151096 -0.001945080 -0.001523981 ------------------------------------------------------------------- Cartesian Forces: Max 0.083434935 RMS 0.026230987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047936271 RMS 0.015801369 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00702 0.01732 0.02069 0.02297 0.02372 Eigenvalues --- 0.02606 0.03028 0.03040 0.03894 0.04179 Eigenvalues --- 0.06501 0.07198 0.09617 0.11607 0.12527 Eigenvalues --- 0.15321 0.15837 0.15908 0.15930 0.15996 Eigenvalues --- 0.16000 0.16000 0.16241 0.16474 0.18847 Eigenvalues --- 0.22704 0.31684 0.33076 0.33080 0.33873 Eigenvalues --- 0.33875 0.33913 0.33920 0.33940 0.34053 Eigenvalues --- 0.35772 0.39721 0.57312 0.58437 0.62443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.29148284D-02 EMin= 7.02445205D-03 Quartic linear search produced a step of 0.10143. Iteration 1 RMS(Cart)= 0.16689753 RMS(Int)= 0.01537868 Iteration 2 RMS(Cart)= 0.01959936 RMS(Int)= 0.00393201 Iteration 3 RMS(Cart)= 0.00041174 RMS(Int)= 0.00392599 Iteration 4 RMS(Cart)= 0.00000494 RMS(Int)= 0.00392599 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00392599 Iteration 1 RMS(Cart)= 0.00256548 RMS(Int)= 0.00078951 Iteration 2 RMS(Cart)= 0.00072912 RMS(Int)= 0.00086373 Iteration 3 RMS(Cart)= 0.00020067 RMS(Int)= 0.00090632 Iteration 4 RMS(Cart)= 0.00005464 RMS(Int)= 0.00091921 Iteration 5 RMS(Cart)= 0.00001483 RMS(Int)= 0.00092280 Iteration 6 RMS(Cart)= 0.00000402 RMS(Int)= 0.00092378 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00092404 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00092411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62818 -0.03584 0.00763 -0.03147 -0.02485 2.60333 R2 2.08500 -0.00500 -0.00028 -0.01372 -0.01399 2.07101 R3 2.68269 0.02478 -0.00352 0.05030 0.04647 2.72916 R4 2.09627 -0.00511 0.00146 -0.00934 -0.00787 2.08839 R5 2.14156 -0.01839 0.00455 -0.03533 -0.03078 2.11078 R6 4.15740 0.04360 0.00000 0.00000 0.00000 4.15740 R7 2.93032 0.04242 0.02746 0.19320 0.23025 3.16057 R8 2.59498 -0.01171 0.00472 -0.00783 -0.00248 2.59251 R9 2.08505 -0.00354 -0.00027 -0.00992 -0.01019 2.07486 R10 2.09413 -0.00175 0.00132 -0.00118 0.00014 2.09427 R11 2.11401 -0.01404 0.00268 -0.02901 -0.02633 2.08768 R12 4.15740 0.04281 0.00000 0.00000 0.00000 4.15740 R13 3.40508 0.01525 0.04013 0.20178 0.24701 3.65209 R14 2.57452 -0.03001 0.00436 -0.03621 -0.03174 2.54279 R15 2.08363 -0.00199 0.00055 -0.00369 -0.00313 2.08050 R16 2.14705 -0.02448 0.00520 -0.04834 -0.04330 2.10376 R17 1.96385 0.04794 -0.00737 0.07226 0.07563 2.03948 R18 2.08238 0.00024 0.00047 0.00180 0.00227 2.08466 A1 2.15843 -0.01403 0.00373 -0.06196 -0.05622 2.10222 A2 2.05513 0.02005 -0.00786 0.08345 0.07207 2.12720 A3 2.06285 -0.00601 0.00352 -0.02281 -0.01857 2.04428 A4 2.08444 0.00505 -0.00394 0.00051 -0.00409 2.08035 A5 2.16763 -0.00783 0.00087 -0.02901 -0.03327 2.13436 A6 1.64801 0.00840 0.00915 0.07768 0.07588 1.72390 A7 1.95015 0.00120 -0.00422 -0.00867 -0.01595 1.93420 A8 1.76906 -0.00652 -0.00342 -0.05165 -0.04590 1.72316 A9 1.67775 0.00062 0.01956 0.05346 0.07364 1.75139 A10 2.07121 0.02703 -0.00752 0.09534 0.08594 2.15716 A11 2.05583 -0.00964 0.00340 -0.03100 -0.02716 2.02867 A12 2.14723 -0.01750 0.00332 -0.06863 -0.06534 2.08189 A13 2.05995 0.00393 -0.00530 0.01419 0.00754 2.06750 A14 2.18595 -0.00248 0.00178 -0.00105 -0.00059 2.18536 A15 1.94053 0.00128 -0.00517 0.00272 -0.00393 1.93660 A16 2.08655 0.00312 -0.00359 0.00976 0.00537 2.09191 A17 2.23092 -0.00544 0.00572 -0.01894 -0.01345 2.21747 A18 1.96571 0.00235 -0.00214 0.00942 0.00648 1.97219 A19 2.19463 -0.01042 0.00394 -0.03013 -0.02824 2.16638 A20 2.09980 0.00288 -0.00304 0.00043 -0.00314 2.09666 A21 1.98802 0.00740 -0.00097 0.02755 0.02699 2.01501 A22 2.00486 -0.02515 -0.01623 -0.18323 -0.18840 1.81646 D1 0.16567 -0.00181 0.01115 0.00124 0.00913 0.17480 D2 2.85034 -0.00556 -0.01966 -0.09993 -0.11700 2.73334 D3 -1.67901 -0.00047 0.01027 0.01448 0.01777 -1.66124 D4 -3.10323 -0.00197 0.00259 -0.01212 -0.01542 -3.11864 D5 -0.41856 -0.00572 -0.02822 -0.11329 -0.14155 -0.56011 D6 1.33527 -0.00063 0.00171 0.00112 -0.00677 1.32850 D7 0.06379 -0.00448 0.00436 -0.06067 -0.05916 0.00464 D8 -2.93919 -0.00212 0.01367 -0.02174 -0.00786 -2.94705 D9 3.08521 -0.00537 -0.00370 -0.07677 -0.08604 2.99917 D10 0.08223 -0.00301 0.00561 -0.03784 -0.03474 0.04749 D11 -2.00222 0.01109 0.00056 0.08363 0.08008 -1.92214 D12 2.16540 0.00485 0.00271 0.07216 0.07443 2.23983 D13 0.18149 0.00477 0.00267 0.07755 0.08299 0.26448 D14 -3.12887 0.00302 0.00098 0.04066 0.04304 -3.08583 D15 0.51310 -0.00406 0.03453 0.00112 0.03652 0.54962 D16 -0.13358 0.00146 -0.00887 0.00371 -0.00602 -0.13961 D17 -2.77480 -0.00563 0.02468 -0.03583 -0.01255 -2.78735 D18 -3.08837 0.00319 0.00362 0.05122 0.05664 -3.03173 D19 0.00914 -0.00075 0.00059 -0.01188 -0.01305 -0.00392 D20 0.04898 0.01179 0.00272 0.12622 0.12643 0.17541 D21 -3.13670 0.00785 -0.00032 0.06312 0.05673 -3.07996 D22 1.54426 0.00537 0.00075 0.06447 0.05268 1.59694 D23 -1.55570 0.00916 0.00363 0.12455 0.12001 -1.43569 Item Value Threshold Converged? Maximum Force 0.042124 0.000450 NO RMS Force 0.013518 0.000300 NO Maximum Displacement 0.541158 0.001800 NO RMS Displacement 0.169411 0.001200 NO Predicted change in Energy=-2.728328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141502 0.723405 0.617600 2 6 0 -0.114026 1.481659 -0.503827 3 1 0 0.206439 1.195708 1.604400 4 1 0 -0.087574 2.583790 -0.426875 5 1 0 0.178284 1.148098 -1.528977 6 6 0 0.149696 -0.720197 0.576629 7 6 0 -0.086400 -1.448667 -0.561654 8 1 0 0.174167 -1.233153 1.547099 9 1 0 -0.112535 -2.553969 -0.485361 10 1 0 0.171674 -1.129338 -1.587280 11 6 0 -1.962816 -0.691313 -1.425065 12 6 0 -1.917612 0.653224 -1.452917 13 1 0 -2.011166 -1.257751 -2.367883 14 1 0 -2.015686 -1.342158 -0.523425 15 1 0 -1.771575 1.272297 -0.581029 16 1 0 -1.925191 1.187662 -2.417937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377623 0.000000 3 H 1.095929 2.151531 0.000000 4 H 2.145795 1.105130 2.477760 0.000000 5 H 2.188495 1.116978 3.133864 1.829350 0.000000 6 C 1.444207 2.466801 2.174908 3.461163 2.815123 7 C 2.482031 2.931027 3.430782 4.034709 2.783695 8 H 2.166369 3.414610 2.429752 4.305130 3.890067 9 H 3.467310 4.035671 4.304524 5.138153 3.857332 10 H 2.880115 2.841268 3.948907 3.898855 2.278192 11 C 3.256081 2.998084 4.176622 3.903744 2.824630 12 C 2.920945 2.199999 3.762056 2.851120 2.154870 13 H 4.179961 3.818143 5.168778 4.714357 3.359400 14 H 3.197179 3.404503 3.988264 4.374930 3.467854 15 H 2.323329 1.672501 2.948644 2.140009 2.171631 16 H 3.701519 2.651522 4.552264 3.048006 2.283949 6 7 8 9 10 6 C 0.000000 7 C 1.371896 0.000000 8 H 1.097969 2.135692 0.000000 9 H 2.135253 1.108241 2.440829 0.000000 10 H 2.202358 1.104754 3.136099 1.823342 0.000000 11 C 2.910381 2.200000 3.700547 2.788561 2.185000 12 C 3.206105 2.926710 4.115101 3.805333 2.749672 13 H 3.691672 2.646439 4.483679 2.971342 2.321771 14 H 2.507157 1.932602 3.015694 2.256528 2.441643 15 H 3.000248 3.200599 3.819963 4.171556 3.249093 16 H 4.112482 3.711761 5.097957 4.584799 3.233469 11 12 13 14 15 11 C 0.000000 12 C 1.345585 0.000000 13 H 1.100952 2.120788 0.000000 14 H 1.113261 2.203435 1.846394 0.000000 15 H 2.145864 1.079244 3.106670 2.626458 0.000000 16 H 2.125502 1.103152 2.447436 3.161860 1.845262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437695 -0.551479 -0.214493 2 6 0 0.557095 -1.426833 0.382283 3 1 0 2.243980 -0.925620 -0.855574 4 1 0 0.767418 -2.511176 0.346536 5 1 0 -0.012337 -1.163091 1.306311 6 6 0 1.234408 0.877898 -0.178583 7 6 0 0.170087 1.477845 0.445420 8 1 0 1.878402 1.476395 -0.836312 9 1 0 0.068697 2.579169 0.374680 10 1 0 -0.342037 1.090793 1.344531 11 6 0 -1.647050 0.487257 -0.300737 12 6 0 -1.468200 -0.845435 -0.250295 13 1 0 -2.422280 0.960188 0.321717 14 1 0 -1.122681 1.209719 -0.965895 15 1 0 -0.669408 -1.368581 -0.753303 16 1 0 -2.093965 -1.463304 0.415738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4384920 3.5861426 2.2246565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3034545698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.148028216045 A.U. after 14 cycles Convg = 0.3989D-08 -V/T = 1.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005719951 -0.005026265 -0.027855228 2 6 0.081161270 0.003305025 0.027490333 3 1 -0.001298636 0.000853292 0.002211750 4 1 -0.008854793 -0.001705237 0.001366856 5 1 -0.002102110 -0.001404885 0.008180571 6 6 -0.011105412 0.006188405 -0.022365807 7 6 0.061461710 -0.007078897 0.025879171 8 1 0.000425393 -0.000911460 0.002272932 9 1 -0.006501908 0.003796004 0.000620949 10 1 -0.000848042 0.004995869 0.004458716 11 6 -0.026001438 0.005638654 -0.006797701 12 6 -0.026422078 -0.028961054 -0.028025916 13 1 -0.001596527 -0.000636918 -0.000238851 14 1 -0.017490891 0.010375168 -0.004508093 15 1 -0.033776791 0.010651354 0.015545284 16 1 -0.001329797 -0.000079056 0.001765034 ------------------------------------------------------------------- Cartesian Forces: Max 0.081161270 RMS 0.019702853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039503560 RMS 0.010091644 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.61D-02 DEPred=-2.73D-02 R= 9.57D-01 SS= 1.41D+00 RLast= 5.56D-01 DXNew= 8.4853D-01 1.6679D+00 Trust test= 9.57D-01 RLast= 5.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01709 0.02139 0.02264 0.02358 Eigenvalues --- 0.02605 0.02917 0.03053 0.03883 0.04582 Eigenvalues --- 0.05678 0.07128 0.09589 0.11686 0.12615 Eigenvalues --- 0.15050 0.15549 0.15870 0.15905 0.15992 Eigenvalues --- 0.15999 0.16002 0.16016 0.16267 0.19542 Eigenvalues --- 0.23558 0.31961 0.33080 0.33341 0.33684 Eigenvalues --- 0.33874 0.33885 0.33920 0.33939 0.34079 Eigenvalues --- 0.34126 0.45518 0.55064 0.57821 0.63141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.08986382D-02 EMin= 8.31437306D-03 Quartic linear search produced a step of 0.43983. Iteration 1 RMS(Cart)= 0.14133958 RMS(Int)= 0.02844830 Iteration 2 RMS(Cart)= 0.04078106 RMS(Int)= 0.00477059 Iteration 3 RMS(Cart)= 0.00121382 RMS(Int)= 0.00467925 Iteration 4 RMS(Cart)= 0.00002151 RMS(Int)= 0.00467925 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00467925 Iteration 1 RMS(Cart)= 0.00366356 RMS(Int)= 0.00101303 Iteration 2 RMS(Cart)= 0.00096830 RMS(Int)= 0.00110407 Iteration 3 RMS(Cart)= 0.00024866 RMS(Int)= 0.00115258 Iteration 4 RMS(Cart)= 0.00006318 RMS(Int)= 0.00116619 Iteration 5 RMS(Cart)= 0.00001600 RMS(Int)= 0.00116972 Iteration 6 RMS(Cart)= 0.00000405 RMS(Int)= 0.00117061 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00117084 Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.00117090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60333 -0.02676 -0.01093 -0.05642 -0.06866 2.53467 R2 2.07101 0.00228 -0.00615 0.00293 -0.00322 2.06779 R3 2.72916 -0.01620 0.02044 -0.04149 -0.02230 2.70686 R4 2.08839 -0.00182 -0.00346 -0.00699 -0.01046 2.07794 R5 2.11078 -0.00764 -0.01354 -0.03104 -0.04457 2.06621 R6 4.15740 0.03950 0.00000 0.00000 0.00000 4.15740 R7 3.16057 0.03029 0.10127 0.23479 0.34880 3.50937 R8 2.59251 -0.02631 -0.00109 -0.04774 -0.04957 2.54293 R9 2.07486 0.00244 -0.00448 0.00485 0.00037 2.07523 R10 2.09427 -0.00359 0.00006 -0.01054 -0.01048 2.08380 R11 2.08768 -0.00289 -0.01158 -0.01535 -0.02692 2.06076 R12 4.15740 0.02277 0.00000 0.00000 0.00000 4.15740 R13 3.65209 0.02380 0.10864 0.30230 0.41557 4.06766 R14 2.54279 -0.00622 -0.01396 -0.01559 -0.02828 2.51451 R15 2.08050 0.00060 -0.00138 0.00181 0.00045 2.08095 R16 2.10376 -0.00963 -0.01904 -0.04041 -0.06040 2.04336 R17 2.03948 0.01412 0.03326 0.03332 0.07924 2.11871 R18 2.08466 -0.00157 0.00100 -0.00404 -0.00304 2.08162 A1 2.10222 -0.00168 -0.02473 -0.01149 -0.03379 2.06842 A2 2.12720 0.00212 0.03170 -0.00126 0.02611 2.15331 A3 2.04428 -0.00064 -0.00817 0.00803 0.00028 2.04456 A4 2.08035 0.00255 -0.00180 0.02952 0.02630 2.10665 A5 2.13436 -0.00116 -0.01464 -0.02720 -0.04214 2.09221 A6 1.72390 -0.00808 0.03338 -0.04894 -0.02785 1.69605 A7 1.93420 0.00250 -0.00702 0.02788 0.02189 1.95609 A8 1.72316 -0.00610 -0.02019 -0.10178 -0.11090 1.61226 A9 1.75139 0.00735 0.03239 0.09503 0.12869 1.88007 A10 2.15716 -0.00165 0.03780 -0.00020 0.03556 2.19272 A11 2.02867 0.00009 -0.01195 0.00346 -0.00772 2.02095 A12 2.08189 0.00182 -0.02874 0.00415 -0.02434 2.05755 A13 2.06750 0.00491 0.00332 0.04037 0.04228 2.10977 A14 2.18536 -0.00747 -0.00026 -0.03522 -0.03688 2.14848 A15 1.93660 0.00461 -0.00173 0.03571 0.03249 1.96909 A16 2.09191 0.00380 0.00236 0.02415 0.02524 2.11715 A17 2.21747 -0.00653 -0.00592 -0.04391 -0.04813 2.16934 A18 1.97219 0.00288 0.00285 0.01998 0.02157 1.99376 A19 2.16638 -0.00156 -0.01242 -0.02540 -0.03601 2.13038 A20 2.09666 0.00132 -0.00138 0.01452 0.01095 2.10761 A21 2.01501 0.00051 0.01187 0.01793 0.02822 2.04322 A22 1.81646 0.00221 -0.08287 -0.15228 -0.21343 1.60303 D1 0.17480 -0.00410 0.00401 -0.00794 -0.00734 0.16746 D2 2.73334 0.00446 -0.05146 0.06140 0.01185 2.74519 D3 -1.66124 0.00736 0.00782 0.13407 0.13423 -1.52701 D4 -3.11864 -0.00574 -0.00678 -0.04482 -0.05775 3.10679 D5 -0.56011 0.00281 -0.06226 0.02452 -0.03856 -0.59867 D6 1.32850 0.00571 -0.00298 0.09719 0.08382 1.41232 D7 0.00464 0.00532 -0.02602 0.15600 0.12720 0.13184 D8 -2.94705 0.00350 -0.00346 0.11043 0.10724 -2.83981 D9 2.99917 0.00363 -0.03784 0.11869 0.07456 3.07374 D10 0.04749 0.00181 -0.01528 0.07312 0.05460 0.10209 D11 -1.92214 -0.00036 0.03522 0.07812 0.11386 -1.80827 D12 2.23983 0.00086 0.03274 0.08864 0.11711 2.35695 D13 0.26448 -0.00195 0.03650 0.06309 0.10124 0.36573 D14 -3.08583 0.00443 0.01893 0.08351 0.10415 -2.98168 D15 0.54962 -0.00215 0.01606 -0.02873 -0.01139 0.53823 D16 -0.13961 0.00611 -0.00265 0.13029 0.12637 -0.01324 D17 -2.78735 -0.00047 -0.00552 0.01806 0.01083 -2.77652 D18 -3.03173 -0.00293 0.02491 -0.06744 -0.04039 -3.07212 D19 -0.00392 -0.00004 -0.00574 0.01168 0.00388 -0.00003 D20 0.17541 -0.00623 0.05561 -0.07291 -0.01886 0.15655 D21 -3.07996 -0.00334 0.02495 0.00622 0.02541 -3.05455 D22 1.59694 -0.00329 0.02317 -0.00629 0.00442 1.60135 D23 -1.43569 -0.00611 0.05278 -0.08203 -0.03747 -1.47316 Item Value Threshold Converged? Maximum Force 0.026778 0.000450 NO RMS Force 0.007865 0.000300 NO Maximum Displacement 0.502254 0.001800 NO RMS Displacement 0.171838 0.001200 NO Predicted change in Energy=-2.255270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107732 0.682491 0.527362 2 6 0 -0.091483 1.475562 -0.535846 3 1 0 0.102215 1.133964 1.524093 4 1 0 -0.100191 2.569662 -0.426371 5 1 0 0.263828 1.164054 -1.521859 6 6 0 0.089317 -0.748108 0.457805 7 6 0 0.018466 -1.477287 -0.670949 8 1 0 -0.029634 -1.271580 1.415821 9 1 0 -0.141299 -2.567627 -0.631283 10 1 0 0.437455 -1.145517 -1.621518 11 6 0 -1.935440 -0.646107 -1.246615 12 6 0 -1.941631 0.673723 -1.415620 13 1 0 -1.865591 -1.332511 -2.104862 14 1 0 -2.073645 -1.139019 -0.294174 15 1 0 -1.946295 1.384724 -0.548737 16 1 0 -1.876624 1.112873 -2.423749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341290 0.000000 3 H 1.094226 2.097035 0.000000 4 H 2.124677 1.099597 2.430331 0.000000 5 H 2.110823 1.093392 3.050385 1.818884 0.000000 6 C 1.432407 2.442281 2.163176 3.438790 2.757877 7 C 2.471550 2.957983 3.412309 4.056068 2.785845 8 H 2.150959 3.370404 2.411586 4.260726 3.827323 9 H 3.459443 4.044623 4.290306 5.141538 3.857810 10 H 2.840425 2.885917 3.899139 3.939542 2.318231 11 C 3.014419 2.899457 3.872663 3.792375 2.861682 12 C 2.824030 2.199999 3.609853 2.822073 2.261805 13 H 3.857829 3.673492 4.808854 4.600100 3.332740 14 H 2.958247 3.289895 3.634132 4.203131 3.503589 15 H 2.422838 1.857080 2.925047 2.197078 2.424935 16 H 3.582171 2.623442 4.416073 3.044251 2.323265 6 7 8 9 10 6 C 0.000000 7 C 1.345663 0.000000 8 H 1.098166 2.097437 0.000000 9 H 2.133061 1.102697 2.425457 0.000000 10 H 2.145394 1.090506 3.075629 1.826998 0.000000 11 C 2.648602 2.200000 3.333449 2.699966 2.453690 12 C 3.107422 3.003891 3.931539 3.789820 3.002012 13 H 3.275737 2.372075 3.971103 2.582660 2.360638 14 H 2.323078 2.152513 2.668265 2.426628 2.840336 15 H 3.115416 3.473662 3.819559 4.345792 3.638027 16 H 3.953672 3.656857 4.882549 4.446388 3.331495 11 12 13 14 15 11 C 0.000000 12 C 1.330621 0.000000 13 H 1.101189 2.122690 0.000000 14 H 1.081298 2.135674 1.832844 0.000000 15 H 2.147424 1.121174 3.132316 2.539744 0.000000 16 H 2.117337 1.101545 2.466113 3.105627 1.895897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024894 1.015558 -0.246380 2 6 0 0.018951 1.525368 0.424098 3 1 0 -1.539078 1.650925 -0.973878 4 1 0 0.254089 2.597936 0.365610 5 1 0 0.314567 1.091576 1.383234 6 6 0 -1.358427 -0.377476 -0.244298 7 6 0 -0.780669 -1.320804 0.521949 8 1 0 -2.033413 -0.708386 -1.044836 9 1 0 -0.990397 -2.390710 0.356859 10 1 0 -0.377348 -1.117096 1.514441 11 6 0 1.213668 -1.000590 -0.349879 12 6 0 1.688054 0.232960 -0.195396 13 1 0 1.528440 -1.821810 0.312792 14 1 0 0.564394 -1.306817 -1.158505 15 1 0 1.327871 1.091663 -0.819837 16 1 0 2.410776 0.462627 0.603559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2887094 3.8825145 2.3775926 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4127266437 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.130710810927 A.U. after 17 cycles Convg = 0.6457D-08 -V/T = 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583088 -0.015456904 0.012600726 2 6 0.061047382 0.021891005 -0.002465403 3 1 -0.000479044 -0.000440261 0.008044854 4 1 -0.008373756 0.001955227 0.000810531 5 1 -0.003912493 -0.003119212 -0.010360468 6 6 0.005145965 0.007112813 0.011083918 7 6 0.040824296 -0.017013396 0.002348201 8 1 -0.001081053 -0.000531464 0.006020241 9 1 -0.002291745 0.001371147 0.000733500 10 1 -0.004214307 0.006255507 -0.007528505 11 6 -0.020379163 -0.010982397 -0.017644396 12 6 -0.014931239 0.014637060 -0.004119639 13 1 -0.005208182 -0.000398822 -0.002209459 14 1 -0.017257385 -0.003050578 0.011029236 15 1 -0.026029358 -0.004486096 -0.011706016 16 1 -0.001276828 0.002256370 0.003362679 ------------------------------------------------------------------- Cartesian Forces: Max 0.061047382 RMS 0.014303191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028681835 RMS 0.009785554 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.73D-02 DEPred=-2.26D-02 R= 7.68D-01 SS= 1.41D+00 RLast= 7.36D-01 DXNew= 1.4270D+00 2.2081D+00 Trust test= 7.68D-01 RLast= 7.36D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00893 0.01621 0.02019 0.02183 0.02425 Eigenvalues --- 0.02579 0.02789 0.03209 0.03226 0.04267 Eigenvalues --- 0.06555 0.07252 0.09990 0.11853 0.13145 Eigenvalues --- 0.13892 0.15133 0.15821 0.15926 0.15986 Eigenvalues --- 0.16001 0.16009 0.16033 0.18508 0.20123 Eigenvalues --- 0.23517 0.32244 0.33080 0.33466 0.33870 Eigenvalues --- 0.33880 0.33916 0.33923 0.33988 0.34058 Eigenvalues --- 0.36115 0.45372 0.57750 0.59630 0.68613 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.53825164D-02 EMin= 8.93285536D-03 Quartic linear search produced a step of 0.01546. Iteration 1 RMS(Cart)= 0.15676372 RMS(Int)= 0.02043013 Iteration 2 RMS(Cart)= 0.02909551 RMS(Int)= 0.00214718 Iteration 3 RMS(Cart)= 0.00057222 RMS(Int)= 0.00210413 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00210413 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00210413 Iteration 1 RMS(Cart)= 0.00169467 RMS(Int)= 0.00032628 Iteration 2 RMS(Cart)= 0.00034997 RMS(Int)= 0.00035376 Iteration 3 RMS(Cart)= 0.00007856 RMS(Int)= 0.00036724 Iteration 4 RMS(Cart)= 0.00001821 RMS(Int)= 0.00037073 Iteration 5 RMS(Cart)= 0.00000427 RMS(Int)= 0.00037157 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00037177 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00037182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53467 0.02528 -0.00106 -0.01052 -0.01342 2.52125 R2 2.06779 0.00715 -0.00005 0.01630 0.01625 2.08404 R3 2.70686 -0.01065 -0.00034 -0.04820 -0.04945 2.65741 R4 2.07794 0.00209 -0.00016 -0.00085 -0.00101 2.07693 R5 2.06621 0.00896 -0.00069 -0.00504 -0.00573 2.06048 R6 4.15740 0.02767 0.00000 0.00000 0.00000 4.15740 R7 3.50937 0.02252 0.00539 0.28966 0.29880 3.80817 R8 2.54293 0.00616 -0.00077 -0.02401 -0.02393 2.51900 R9 2.07523 0.00562 0.00001 0.01477 0.01478 2.09001 R10 2.08380 -0.00100 -0.00016 -0.00910 -0.00926 2.07453 R11 2.06076 0.00685 -0.00042 0.00160 0.00119 2.06194 R12 4.15740 0.02868 0.00000 0.00000 0.00000 4.15740 R13 4.06766 0.01448 0.00642 0.32328 0.32845 4.39611 R14 2.51451 0.02682 -0.00044 0.02371 0.02410 2.53861 R15 2.08095 0.00164 0.00001 0.00480 0.00480 2.08575 R16 2.04336 0.01032 -0.00093 -0.01038 -0.01088 2.03248 R17 2.11871 -0.00462 0.00122 0.02106 0.02469 2.14340 R18 2.08162 -0.00225 -0.00005 -0.00741 -0.00746 2.07416 A1 2.06842 0.00714 -0.00052 0.02439 0.02674 2.09516 A2 2.15331 -0.00457 0.00040 -0.02571 -0.03104 2.12227 A3 2.04456 -0.00261 0.00000 -0.00209 0.00032 2.04488 A4 2.10665 -0.00417 0.00041 0.01359 0.01385 2.12050 A5 2.09221 0.00674 -0.00065 0.00634 0.00369 2.09590 A6 1.69605 0.00605 -0.00043 -0.01901 -0.02329 1.67276 A7 1.95609 0.00083 0.00034 0.02533 0.02451 1.98060 A8 1.61226 -0.00376 -0.00171 -0.08617 -0.08474 1.52752 A9 1.88007 -0.01025 0.00199 0.01810 0.02059 1.90067 A10 2.19272 -0.01582 0.00055 -0.05199 -0.05480 2.13792 A11 2.02095 0.00578 -0.00012 0.01752 0.01823 2.03918 A12 2.05755 0.00931 -0.00038 0.02579 0.02600 2.08354 A13 2.10977 0.00011 0.00065 0.03342 0.02912 2.13889 A14 2.14848 0.00041 -0.00057 -0.01268 -0.01820 2.13027 A15 1.96909 0.00199 0.00050 0.03659 0.03206 2.00116 A16 2.11715 -0.00182 0.00039 0.00524 0.00340 2.12056 A17 2.16934 0.00135 -0.00074 -0.02538 -0.02881 2.14052 A18 1.99376 0.00003 0.00033 0.01120 0.00925 2.00301 A19 2.13038 0.01734 -0.00056 0.05071 0.04632 2.17669 A20 2.10761 -0.00483 0.00017 -0.00938 -0.01075 2.09686 A21 2.04322 -0.01212 0.00044 -0.03388 -0.03499 2.00824 A22 1.60303 0.00603 -0.00330 -0.14577 -0.14348 1.45955 D1 0.16746 -0.00589 -0.00011 -0.09853 -0.09961 0.06785 D2 2.74519 0.00125 0.00018 0.00056 0.00187 2.74706 D3 -1.52701 -0.00432 0.00208 0.01212 0.01237 -1.51464 D4 3.10679 -0.00635 -0.00089 -0.11868 -0.12165 2.98514 D5 -0.59867 0.00079 -0.00060 -0.01959 -0.02016 -0.61883 D6 1.41232 -0.00479 0.00130 -0.00804 -0.00967 1.40265 D7 0.13184 -0.00802 0.00197 -0.11953 -0.11836 0.01348 D8 -2.83981 -0.00398 0.00166 -0.06159 -0.06008 -2.89989 D9 3.07374 -0.00742 0.00115 -0.13652 -0.13680 2.93693 D10 0.10209 -0.00338 0.00084 -0.07859 -0.07852 0.02357 D11 -1.80827 -0.01013 0.00176 -0.10065 -0.09365 -1.90192 D12 2.35695 -0.00600 0.00181 -0.09718 -0.09476 2.26219 D13 0.36573 -0.00357 0.00157 -0.09585 -0.09318 0.27255 D14 -2.98168 0.00414 0.00161 0.11007 0.11255 -2.86913 D15 0.53823 -0.00449 -0.00018 -0.08487 -0.08489 0.45334 D16 -0.01324 -0.00035 0.00195 0.05011 0.05190 0.03866 D17 -2.77652 -0.00898 0.00017 -0.14483 -0.14553 -2.92205 D18 -3.07212 -0.00799 -0.00062 -0.14455 -0.14450 3.06657 D19 -0.00003 -0.00153 0.00006 -0.01511 -0.01533 -0.01536 D20 0.15655 -0.00158 -0.00029 -0.01285 -0.01188 0.14468 D21 -3.05455 0.00488 0.00039 0.11659 0.11730 -2.93725 D22 1.60135 0.00734 0.00007 0.24740 0.24529 1.84664 D23 -1.47316 0.00089 -0.00058 0.12172 0.12126 -1.35191 Item Value Threshold Converged? Maximum Force 0.027020 0.000450 NO RMS Force 0.008299 0.000300 NO Maximum Displacement 0.502401 0.001800 NO RMS Displacement 0.176064 0.001200 NO Predicted change in Energy=-1.901649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207700 0.715045 0.554695 2 6 0 -0.029383 1.439139 -0.540541 3 1 0 0.201638 1.196446 1.546884 4 1 0 -0.171305 2.527807 -0.489528 5 1 0 0.323205 1.092053 -1.512190 6 6 0 0.205502 -0.690842 0.523239 7 6 0 -0.016426 -1.381751 -0.594920 8 1 0 0.174577 -1.212031 1.498233 9 1 0 -0.266079 -2.450766 -0.588958 10 1 0 0.197681 -0.969785 -1.582348 11 6 0 -1.977268 -0.745288 -1.363043 12 6 0 -1.880819 0.594550 -1.376514 13 1 0 -1.884807 -1.339453 -2.288591 14 1 0 -2.339504 -1.292322 -0.510793 15 1 0 -2.035678 1.262434 -0.472942 16 1 0 -1.691854 1.124060 -2.319187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334190 0.000000 3 H 1.102825 2.114146 0.000000 4 H 2.126065 1.099064 2.461419 0.000000 5 H 2.104160 1.090361 3.063267 1.830782 0.000000 6 C 1.406241 2.392409 2.147026 3.395200 2.708420 7 C 2.401749 2.821444 3.358865 3.914043 2.660158 8 H 2.145923 3.350658 2.409121 4.249379 3.793882 9 H 3.399230 3.897401 4.252380 4.980467 3.708258 10 H 2.721343 2.634357 3.805873 3.682873 2.066847 11 C 3.253363 3.040146 4.121363 3.838968 2.947921 12 C 2.847103 2.199999 3.639390 2.728857 2.263545 13 H 4.084583 3.770790 5.049248 4.596565 3.374957 14 H 3.413654 3.577489 4.109185 4.392599 3.711881 15 H 2.527531 2.015196 3.014902 2.253293 2.583291 16 H 3.469120 2.454927 4.305468 2.762286 2.170882 6 7 8 9 10 6 C 0.000000 7 C 1.332998 0.000000 8 H 1.105988 2.108691 0.000000 9 H 2.134643 1.097796 2.466781 0.000000 10 H 2.123998 1.091133 3.090178 1.842607 0.000000 11 C 2.885395 2.200000 3.610428 2.536933 2.197475 12 C 3.100650 2.827122 3.968950 3.535757 2.609535 13 H 3.563211 2.522134 4.312463 2.596931 2.229841 14 H 2.812126 2.326321 3.219198 2.376383 2.773007 15 H 3.135371 3.329260 3.859240 4.114948 3.346861 16 H 3.869524 3.472642 4.849081 4.219705 2.915040 11 12 13 14 15 11 C 0.000000 12 C 1.343373 0.000000 13 H 1.103731 2.138287 0.000000 14 H 1.075543 2.126065 1.835631 0.000000 15 H 2.196961 1.134237 3.176344 2.573037 0.000000 16 H 2.118994 1.097598 2.471247 3.086850 1.883078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479708 -0.314151 -0.235742 2 6 0 0.810215 -1.277781 0.399285 3 1 0 2.253235 -0.575610 -0.977038 4 1 0 1.052245 -2.339399 0.249851 5 1 0 0.333642 -1.071635 1.358070 6 6 0 1.057995 1.026706 -0.193643 7 6 0 -0.017998 1.417872 0.489081 8 1 0 1.517663 1.717868 -0.924540 9 1 0 -0.495036 2.393925 0.331246 10 1 0 -0.386991 0.865510 1.354709 11 6 0 -1.722258 0.259984 -0.282146 12 6 0 -1.281581 -1.007829 -0.226424 13 1 0 -2.423601 0.660325 0.470228 14 1 0 -1.583935 0.884793 -1.146595 15 1 0 -0.617672 -1.495768 -1.005932 16 1 0 -1.606045 -1.668818 0.587540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6302317 3.6199550 2.3310423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3120259246 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.122138608708 A.U. after 17 cycles Convg = 0.6398D-08 -V/T = 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760135 0.008350815 0.028164108 2 6 0.044189768 0.035486110 -0.011630538 3 1 -0.000100255 -0.000148966 0.002145398 4 1 -0.004057663 0.001155902 0.000221207 5 1 -0.001180837 -0.002328765 -0.011125334 6 6 -0.001335476 -0.014269794 0.029299214 7 6 0.018024097 -0.029040519 -0.017021926 8 1 0.002028117 0.000677494 0.000693918 9 1 0.004195495 -0.002669637 0.001306520 10 1 0.007208042 0.000073931 -0.007700850 11 6 -0.020296338 0.010930953 -0.014749609 12 6 -0.023207730 0.011501659 0.004413628 13 1 -0.000311335 0.001464039 0.001145372 14 1 -0.007705735 -0.008135596 0.013563082 15 1 -0.015014510 -0.015521383 -0.017745516 16 1 -0.001675506 0.002473755 -0.000978674 ------------------------------------------------------------------- Cartesian Forces: Max 0.044189768 RMS 0.014121502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040181786 RMS 0.011856137 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.57D-03 DEPred=-1.90D-02 R= 4.51D-01 Trust test= 4.51D-01 RLast= 7.02D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01425 0.01824 0.02031 0.02282 0.02484 Eigenvalues --- 0.02586 0.02874 0.03089 0.03218 0.04827 Eigenvalues --- 0.06490 0.07069 0.10555 0.11946 0.13394 Eigenvalues --- 0.14132 0.15331 0.15747 0.15836 0.15955 Eigenvalues --- 0.15999 0.16001 0.16037 0.18340 0.21416 Eigenvalues --- 0.25502 0.32858 0.33081 0.33842 0.33859 Eigenvalues --- 0.33887 0.33894 0.33925 0.33932 0.34054 Eigenvalues --- 0.38117 0.46661 0.55966 0.57833 0.70100 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74908893D-02 EMin= 1.42480531D-02 Quartic linear search produced a step of -0.24511. Iteration 1 RMS(Cart)= 0.10064640 RMS(Int)= 0.00440951 Iteration 2 RMS(Cart)= 0.00932947 RMS(Int)= 0.00078227 Iteration 3 RMS(Cart)= 0.00004486 RMS(Int)= 0.00078153 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00078153 Iteration 1 RMS(Cart)= 0.00005625 RMS(Int)= 0.00001246 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00001327 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52125 0.03732 0.00329 0.06707 0.07022 2.59147 R2 2.08404 0.00187 -0.00398 0.01892 0.01493 2.09897 R3 2.65741 0.03678 0.01212 0.03479 0.04678 2.70419 R4 2.07693 0.00168 0.00025 0.00647 0.00672 2.08364 R5 2.06048 0.01027 0.00140 0.03169 0.03309 2.09358 R6 4.15740 0.01881 0.00000 0.00000 0.00000 4.15740 R7 3.80817 0.02067 -0.07324 0.26049 0.18625 3.99442 R8 2.51900 0.04018 0.00587 0.04974 0.05559 2.57459 R9 2.09001 0.00024 -0.00362 0.01326 0.00964 2.09965 R10 2.07453 0.00165 0.00227 -0.00006 0.00221 2.07675 R11 2.06194 0.00841 -0.00029 0.02586 0.02557 2.08752 R12 4.15740 0.02861 0.00000 0.00000 0.00000 4.15740 R13 4.39611 0.00608 -0.08051 0.23356 0.15367 4.54978 R14 2.53861 0.00410 -0.00591 0.04058 0.03477 2.57338 R15 2.08575 -0.00177 -0.00118 0.00103 -0.00015 2.08560 R16 2.03248 0.01538 0.00267 0.04146 0.04388 2.07636 R17 2.14340 -0.02695 -0.00605 -0.06006 -0.06594 2.07746 R18 2.07416 0.00175 0.00183 -0.00229 -0.00047 2.07369 A1 2.09516 -0.00324 -0.00655 0.01593 0.00952 2.10468 A2 2.12227 0.00700 0.00761 0.00845 0.01541 2.13768 A3 2.04488 -0.00364 -0.00008 -0.01811 -0.01837 2.02651 A4 2.12050 0.00328 -0.00339 0.01025 0.00516 2.12566 A5 2.09590 0.00302 -0.00090 0.03278 0.03104 2.12694 A6 1.67276 -0.01738 0.00571 -0.03118 -0.02680 1.64596 A7 1.98060 -0.00170 -0.00601 0.00775 0.00019 1.98078 A8 1.52752 0.00141 0.02077 -0.08907 -0.06700 1.46053 A9 1.90067 0.00679 -0.00505 0.00083 -0.00391 1.89675 A10 2.13792 0.01167 0.01343 -0.00998 0.00277 2.14069 A11 2.03918 -0.00697 -0.00447 -0.00080 -0.00559 2.03359 A12 2.08354 -0.00351 -0.00637 0.02014 0.01344 2.09698 A13 2.13889 -0.00320 -0.00714 -0.00975 -0.01575 2.12314 A14 2.13027 0.00184 0.00446 0.00690 0.01249 2.14277 A15 2.00116 0.00000 -0.00786 0.00625 -0.00045 2.00070 A16 2.12056 -0.00089 -0.00083 -0.01613 -0.01740 2.10316 A17 2.14052 0.00106 0.00706 -0.00203 0.00502 2.14554 A18 2.00301 0.00034 -0.00227 -0.00214 -0.00486 1.99815 A19 2.17669 -0.01254 -0.01135 0.01940 0.00878 2.18547 A20 2.09686 0.00839 0.00264 0.00854 0.01101 2.10787 A21 2.00824 0.00425 0.00858 -0.03219 -0.02388 1.98436 A22 1.45955 0.00626 0.03517 -0.10191 -0.06973 1.38982 D1 0.06785 -0.00424 0.02442 -0.08385 -0.06013 0.00772 D2 2.74706 0.00698 -0.00046 0.04677 0.04665 2.79371 D3 -1.51464 0.00441 -0.00303 0.03909 0.03482 -1.47981 D4 2.98514 -0.00410 0.02982 -0.05286 -0.02389 2.96126 D5 -0.61883 0.00712 0.00494 0.07776 0.08289 -0.53594 D6 1.40265 0.00455 0.00237 0.07008 0.07106 1.47372 D7 0.01348 0.00637 0.02901 -0.00412 0.02448 0.03795 D8 -2.89989 0.00099 0.01473 -0.05351 -0.03843 -2.93831 D9 2.93693 0.00651 0.03353 0.03009 0.06241 2.99934 D10 0.02357 0.00112 0.01925 -0.01930 -0.00049 0.02308 D11 -1.90192 0.00722 0.02295 0.06626 0.08996 -1.81196 D12 2.26219 0.00400 0.02323 0.06465 0.08763 2.34982 D13 0.27255 0.00459 0.02284 0.08799 0.11029 0.38284 D14 -2.86913 -0.00661 -0.02759 -0.04387 -0.07153 -2.94066 D15 0.45334 0.00293 0.02081 -0.06820 -0.04728 0.40606 D16 0.03866 -0.00146 -0.01272 0.00397 -0.00886 0.02980 D17 -2.92205 0.00808 0.03567 -0.02036 0.01539 -2.90666 D18 3.06657 0.00090 0.03542 -0.11095 -0.07530 2.99126 D19 -0.01536 -0.00139 0.00376 -0.01903 -0.01539 -0.03075 D20 0.14468 -0.00204 0.00291 0.00469 0.00726 0.15194 D21 -2.93725 -0.00433 -0.02875 0.09661 0.06717 -2.87008 D22 1.84664 -0.01229 -0.06012 0.01013 -0.05182 1.79483 D23 -1.35191 -0.00993 -0.02972 -0.07647 -0.10703 -1.45893 Item Value Threshold Converged? Maximum Force 0.040542 0.000450 NO RMS Force 0.011111 0.000300 NO Maximum Displacement 0.283073 0.001800 NO RMS Displacement 0.107294 0.001200 NO Predicted change in Energy=-1.194219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149059 0.686647 0.548908 2 6 0 -0.000875 1.456923 -0.575722 3 1 0 0.098954 1.145580 1.559148 4 1 0 -0.166921 2.545352 -0.516425 5 1 0 0.355327 1.117997 -1.568512 6 6 0 0.149094 -0.743715 0.506260 7 6 0 0.043722 -1.444426 -0.657385 8 1 0 0.076275 -1.269097 1.482573 9 1 0 -0.141345 -2.527682 -0.663433 10 1 0 0.320497 -1.019148 -1.638621 11 6 0 -1.939468 -0.697406 -1.248077 12 6 0 -1.895603 0.659131 -1.359006 13 1 0 -1.846224 -1.335975 -2.143389 14 1 0 -2.334246 -1.211716 -0.360997 15 1 0 -2.112615 1.368898 -0.548021 16 1 0 -1.738451 1.137935 -2.333803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371349 0.000000 3 H 1.110727 2.159761 0.000000 4 H 2.165539 1.102617 2.517548 0.000000 5 H 2.170732 1.107873 3.138271 1.848505 0.000000 6 C 1.430998 2.456824 2.163452 3.458860 2.795208 7 C 2.451064 2.902841 3.409429 3.997821 2.737383 8 H 2.168401 3.416682 2.415998 4.313370 3.883969 9 H 3.447610 3.988045 4.300054 5.075228 3.789041 10 H 2.779282 2.713662 3.867926 3.768629 2.138579 11 C 3.083294 2.975120 3.928394 3.767322 2.943544 12 C 2.796701 2.200000 3.567984 2.693717 2.306759 13 H 3.914156 3.696373 4.863189 4.531199 3.346534 14 H 3.255535 3.551388 3.894132 4.340162 3.757587 15 H 2.604590 2.113756 3.062853 2.273932 2.682367 16 H 3.475108 2.492342 4.304785 2.784491 2.229343 6 7 8 9 10 6 C 0.000000 7 C 1.362413 0.000000 8 H 1.111088 2.147375 0.000000 9 H 2.152922 1.098967 2.497346 0.000000 10 H 2.169275 1.104667 3.140695 1.854713 0.000000 11 C 2.727991 2.200000 3.441875 2.631533 2.315920 12 C 3.102899 2.945880 3.959916 3.703650 2.793905 13 H 3.369378 2.406629 4.104641 2.552851 2.247187 14 H 2.671729 2.407640 3.035235 2.575277 2.952467 15 H 3.269552 3.546342 3.984165 4.368359 3.579414 16 H 3.894790 3.557401 4.863307 4.333316 3.061952 11 12 13 14 15 11 C 0.000000 12 C 1.361772 0.000000 13 H 1.103652 2.144328 0.000000 14 H 1.098761 2.165294 1.852168 0.000000 15 H 2.188531 1.099345 3.151587 2.596856 0.000000 16 H 2.141888 1.097351 2.483566 3.125347 1.839119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333208 -0.584143 -0.280866 2 6 0 0.544957 -1.426052 0.461055 3 1 0 2.004559 -0.986525 -1.068960 4 1 0 0.555952 -2.517866 0.307478 5 1 0 0.123610 -1.121961 1.439512 6 6 0 1.179634 0.838262 -0.250317 7 6 0 0.269808 1.462382 0.548971 8 1 0 1.725340 1.412952 -1.029067 9 1 0 0.033039 2.528875 0.429552 10 1 0 -0.136051 1.000621 1.466764 11 6 0 -1.532356 0.553057 -0.325861 12 6 0 -1.454177 -0.801736 -0.212511 13 1 0 -2.111286 1.143846 0.404793 14 1 0 -1.284471 1.090285 -1.251720 15 1 0 -1.016967 -1.476486 -0.962255 16 1 0 -1.940164 -1.324360 0.621072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2861826 3.7741871 2.3723381 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6424814522 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.112287285009 A.U. after 13 cycles Convg = 0.9547D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003876246 0.003380067 -0.008863847 2 6 0.036815580 -0.001902302 0.016270001 3 1 -0.000706892 -0.001339220 -0.006184124 4 1 -0.000469597 -0.003385519 0.001864622 5 1 -0.002767278 -0.000153320 0.004303310 6 6 0.000613842 0.002053557 -0.002602160 7 6 0.017293717 -0.000357359 0.008231471 8 1 0.000786857 0.002661472 -0.005364158 9 1 0.001792710 0.000560250 0.001178197 10 1 0.001849949 -0.001118035 0.003566478 11 6 -0.023035863 0.016927561 -0.008886003 12 6 -0.014334296 -0.015904119 -0.003705691 13 1 -0.001123896 0.001515685 0.001235625 14 1 0.000927766 0.002253162 0.000846271 15 1 -0.014276278 -0.004897155 0.000302429 16 1 0.000509926 -0.000294725 -0.002192420 ------------------------------------------------------------------- Cartesian Forces: Max 0.036815580 RMS 0.008968485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019603430 RMS 0.005670910 Search for a local minimum. Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.85D-03 DEPred=-1.19D-02 R= 8.25D-01 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.4000D+00 1.2631D+00 Trust test= 8.25D-01 RLast= 4.21D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01485 0.01833 0.02039 0.02266 0.02526 Eigenvalues --- 0.02567 0.02903 0.03024 0.03276 0.04753 Eigenvalues --- 0.06331 0.07203 0.10097 0.11963 0.12975 Eigenvalues --- 0.13627 0.15435 0.15830 0.15914 0.15969 Eigenvalues --- 0.16001 0.16010 0.16027 0.18799 0.21343 Eigenvalues --- 0.25352 0.32358 0.33077 0.33741 0.33851 Eigenvalues --- 0.33883 0.33890 0.33915 0.33932 0.34436 Eigenvalues --- 0.36642 0.46474 0.57793 0.61432 0.79954 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.08881585D-03 EMin= 1.48511461D-02 Quartic linear search produced a step of -0.02720. Iteration 1 RMS(Cart)= 0.04775836 RMS(Int)= 0.00141039 Iteration 2 RMS(Cart)= 0.00184806 RMS(Int)= 0.00048888 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00048887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048887 Iteration 1 RMS(Cart)= 0.00029226 RMS(Int)= 0.00005552 Iteration 2 RMS(Cart)= 0.00005989 RMS(Int)= 0.00006020 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00006254 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00006316 Iteration 5 RMS(Cart)= 0.00000078 RMS(Int)= 0.00006331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59147 -0.01957 -0.00191 -0.02464 -0.02688 2.56460 R2 2.09897 -0.00615 -0.00041 -0.01372 -0.01412 2.08485 R3 2.70419 -0.01074 -0.00127 -0.01280 -0.01428 2.68991 R4 2.08364 -0.00317 -0.00018 -0.00899 -0.00917 2.07447 R5 2.09358 -0.00470 -0.00090 -0.01220 -0.01310 2.08047 R6 4.15740 0.01960 0.00000 0.00000 0.00000 4.15740 R7 3.99442 0.01258 -0.00507 0.20012 0.19550 4.18992 R8 2.57459 -0.01023 -0.00151 -0.00580 -0.00722 2.56737 R9 2.09965 -0.00602 -0.00026 -0.01426 -0.01452 2.08513 R10 2.07675 -0.00086 -0.00006 -0.00354 -0.00360 2.07314 R11 2.08752 -0.00313 -0.00070 -0.00696 -0.00765 2.07986 R12 4.15740 0.01905 0.00000 0.00000 0.00000 4.15740 R13 4.54978 0.00474 -0.00418 0.15869 0.15428 4.70406 R14 2.57338 -0.01386 -0.00095 -0.01533 -0.01606 2.55732 R15 2.08560 -0.00197 0.00000 -0.00561 -0.00561 2.07999 R16 2.07636 -0.00264 -0.00119 -0.00416 -0.00524 2.07111 R17 2.07746 -0.00181 0.00179 -0.01063 -0.00850 2.06896 R18 2.07369 0.00189 0.00001 0.00456 0.00457 2.07826 A1 2.10468 -0.00196 -0.00026 -0.00531 -0.00502 2.09966 A2 2.13768 0.00081 -0.00042 -0.00460 -0.00602 2.13166 A3 2.02651 0.00111 0.00050 0.00992 0.01084 2.03736 A4 2.12566 -0.00340 -0.00014 -0.00212 -0.00307 2.12259 A5 2.12694 0.00223 -0.00084 0.00312 0.00179 2.12873 A6 1.64596 -0.00258 0.00073 -0.03580 -0.03599 1.60997 A7 1.98078 0.00165 -0.00001 0.01927 0.01894 1.99973 A8 1.46053 0.00016 0.00182 -0.04490 -0.04242 1.41810 A9 1.89675 0.00046 0.00011 0.02088 0.02098 1.91773 A10 2.14069 -0.00049 -0.00008 -0.00068 -0.00129 2.13940 A11 2.03359 0.00039 0.00015 0.00191 0.00234 2.03594 A12 2.09698 0.00011 -0.00037 0.00012 0.00000 2.09698 A13 2.12314 -0.00107 0.00043 -0.00955 -0.01022 2.11292 A14 2.14277 -0.00095 -0.00034 -0.01219 -0.01363 2.12914 A15 2.00070 0.00135 0.00001 0.00708 0.00595 2.00665 A16 2.10316 0.00008 0.00047 -0.00025 0.00013 2.10329 A17 2.14554 -0.00029 -0.00014 -0.01748 -0.01787 2.12767 A18 1.99815 0.00101 0.00013 0.00933 0.00936 2.00752 A19 2.18547 -0.00082 -0.00024 -0.02574 -0.02707 2.15840 A20 2.10787 -0.00075 -0.00030 0.00587 0.00468 2.11255 A21 1.98436 0.00140 0.00065 0.01177 0.01148 1.99584 A22 1.38982 0.00471 0.00190 -0.08699 -0.08469 1.30513 D1 0.00772 -0.00069 0.00164 -0.04131 -0.03986 -0.03214 D2 2.79371 0.00126 -0.00127 0.03249 0.03140 2.82511 D3 -1.47981 0.00080 -0.00095 0.03362 0.03212 -1.44769 D4 2.96126 -0.00083 0.00065 -0.04019 -0.03998 2.92128 D5 -0.53594 0.00112 -0.00225 0.03361 0.03128 -0.50466 D6 1.47372 0.00065 -0.00193 0.03474 0.03200 1.50572 D7 0.03795 0.00040 -0.00067 -0.02967 -0.03056 0.00739 D8 -2.93831 0.00030 0.00105 -0.03901 -0.03797 -2.97629 D9 2.99934 -0.00005 -0.00170 -0.03006 -0.03220 2.96715 D10 0.02308 -0.00015 0.00001 -0.03940 -0.03961 -0.01653 D11 -1.81196 -0.00398 -0.00245 0.00896 0.00800 -1.80396 D12 2.34982 -0.00077 -0.00238 0.00901 0.00618 2.35599 D13 0.38284 -0.00257 -0.00300 0.00259 -0.00024 0.38260 D14 -2.94066 -0.00166 0.00195 -0.05350 -0.05129 -2.99195 D15 0.40606 0.00226 0.00129 0.03541 0.03669 0.44275 D16 0.02980 -0.00154 0.00024 -0.04367 -0.04342 -0.01362 D17 -2.90666 0.00239 -0.00042 0.04524 0.04456 -2.86210 D18 2.99126 -0.00194 0.00205 -0.09407 -0.09176 2.89950 D19 -0.03075 -0.00010 0.00042 -0.00688 -0.00670 -0.03745 D20 0.15194 -0.00536 -0.00020 -0.06163 -0.06143 0.09051 D21 -2.87008 -0.00353 -0.00183 0.02555 0.02364 -2.84644 D22 1.79483 -0.00184 0.00141 0.07434 0.07529 1.87012 D23 -1.45893 -0.00368 0.00291 -0.00758 -0.00485 -1.46378 Item Value Threshold Converged? Maximum Force 0.019980 0.000450 NO RMS Force 0.004360 0.000300 NO Maximum Displacement 0.129971 0.001800 NO RMS Displacement 0.048341 0.001200 NO Predicted change in Energy=-2.846491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135621 0.679982 0.532862 2 6 0 0.033908 1.442231 -0.585361 3 1 0 0.041022 1.140472 1.530944 4 1 0 -0.172584 2.519026 -0.530982 5 1 0 0.404112 1.095780 -1.562597 6 6 0 0.139302 -0.742535 0.481767 7 6 0 0.050161 -1.432871 -0.684965 8 1 0 0.063431 -1.272632 1.446514 9 1 0 -0.084824 -2.521585 -0.689597 10 1 0 0.372609 -1.000539 -1.644377 11 6 0 -1.952427 -0.686196 -1.206615 12 6 0 -1.881500 0.659337 -1.332546 13 1 0 -1.857981 -1.335870 -2.090079 14 1 0 -2.398288 -1.162888 -0.326185 15 1 0 -2.181393 1.359219 -0.545833 16 1 0 -1.693988 1.128366 -2.309452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357127 0.000000 3 H 1.103253 2.137722 0.000000 4 H 2.146820 1.097763 2.489493 0.000000 5 H 2.153119 1.100940 3.115096 1.849983 0.000000 6 C 1.423439 2.433736 2.157811 3.429390 2.762055 7 C 2.440195 2.876873 3.395943 3.961163 2.699925 8 H 2.157005 3.391146 2.414685 4.282857 3.844500 9 H 3.434098 3.966963 4.284542 5.043869 3.753200 10 H 2.760559 2.683907 3.844027 3.731517 2.098149 11 C 3.041737 2.976858 3.847698 3.727971 2.975808 12 C 2.747536 2.199999 3.482407 2.649781 2.338253 13 H 3.862374 3.682563 4.780198 4.486822 3.362770 14 H 3.248819 3.573429 3.834661 4.307226 3.805751 15 H 2.644522 2.217208 3.049586 2.319631 2.790707 16 H 3.409878 2.461021 4.214148 2.722419 2.227303 6 7 8 9 10 6 C 0.000000 7 C 1.358593 0.000000 8 H 1.103402 2.137535 0.000000 9 H 2.141809 1.097060 2.478877 0.000000 10 H 2.154411 1.100616 3.118210 1.853222 0.000000 11 C 2.688705 2.200000 3.383294 2.669063 2.386679 12 C 3.056243 2.920276 3.903644 3.709406 2.816635 13 H 3.309922 2.371658 4.025334 2.551735 2.299267 14 H 2.696080 2.489281 3.035550 2.707441 3.072761 15 H 3.295293 3.577004 3.991907 4.413265 3.646667 16 H 3.827810 3.498707 4.791721 4.305285 3.040622 11 12 13 14 15 11 C 0.000000 12 C 1.353274 0.000000 13 H 1.100684 2.134306 0.000000 14 H 1.095986 2.144840 1.852883 0.000000 15 H 2.161662 1.094846 3.122947 2.540928 0.000000 16 H 2.139083 1.099770 2.479411 3.111147 1.844237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314433 -0.554822 -0.311830 2 6 0 0.601808 -1.396569 0.479006 3 1 0 1.931500 -0.953191 -1.135054 4 1 0 0.594784 -2.480646 0.306349 5 1 0 0.219770 -1.087333 1.464139 6 6 0 1.132468 0.856405 -0.273046 7 6 0 0.243080 1.456694 0.560270 8 1 0 1.636547 1.442254 -1.060562 9 1 0 0.021171 2.527668 0.474778 10 1 0 -0.080610 0.988850 1.502450 11 6 0 -1.533616 0.513092 -0.330217 12 6 0 -1.416642 -0.827350 -0.185706 13 1 0 -2.097548 1.107279 0.404922 14 1 0 -1.359097 1.009482 -1.291634 15 1 0 -1.065517 -1.495015 -0.979194 16 1 0 -1.850186 -1.344045 0.682948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2996726 3.8281666 2.4275211 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0841226790 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.109359899652 A.U. after 14 cycles Convg = 0.2257D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133674 -0.000422199 0.001960712 2 6 0.025392550 0.006845067 0.004636104 3 1 -0.000353286 -0.000040765 -0.000448144 4 1 0.001109402 0.000775686 0.000813576 5 1 -0.001033217 0.000002012 -0.000271922 6 6 0.002482392 -0.000969403 0.001837866 7 6 0.019876357 -0.004484027 0.006436540 8 1 -0.000221720 0.000029779 -0.000466318 9 1 -0.001089377 -0.000638296 -0.000114779 10 1 -0.001498910 -0.000477321 -0.000311528 11 6 -0.021130954 0.005954864 -0.010158962 12 6 -0.016338260 -0.003746332 -0.008214097 13 1 -0.000167618 -0.000792709 0.000066136 14 1 0.002471990 -0.000749462 0.002751169 15 1 -0.009046608 -0.000890151 0.002013854 16 1 0.000680935 -0.000396742 -0.000530207 ------------------------------------------------------------------- Cartesian Forces: Max 0.025392550 RMS 0.006816116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021436781 RMS 0.004062903 Search for a local minimum. Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.93D-03 DEPred=-2.85D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.4000D+00 1.0203D+00 Trust test= 1.03D+00 RLast= 3.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01443 0.01784 0.02001 0.02254 0.02454 Eigenvalues --- 0.02561 0.02906 0.03152 0.03332 0.04947 Eigenvalues --- 0.06272 0.07187 0.09092 0.11673 0.12355 Eigenvalues --- 0.13401 0.15472 0.15796 0.15888 0.15934 Eigenvalues --- 0.15982 0.16014 0.16109 0.19568 0.21581 Eigenvalues --- 0.25808 0.32409 0.33077 0.33678 0.33846 Eigenvalues --- 0.33884 0.33890 0.33922 0.33935 0.35594 Eigenvalues --- 0.36610 0.46475 0.57829 0.64651 0.80933 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27894906D-03 EMin= 1.44340563D-02 Quartic linear search produced a step of 0.13981. Iteration 1 RMS(Cart)= 0.02582352 RMS(Int)= 0.00060552 Iteration 2 RMS(Cart)= 0.00071834 RMS(Int)= 0.00017798 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00017798 Iteration 1 RMS(Cart)= 0.00011068 RMS(Int)= 0.00002441 Iteration 2 RMS(Cart)= 0.00002567 RMS(Int)= 0.00002653 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00002759 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002787 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56460 0.00289 -0.00376 0.00208 -0.00176 2.56283 R2 2.08485 -0.00039 -0.00197 -0.00156 -0.00353 2.08131 R3 2.68991 -0.00072 -0.00200 -0.00016 -0.00223 2.68768 R4 2.07447 0.00059 -0.00128 0.00095 -0.00033 2.07414 R5 2.08047 -0.00011 -0.00183 -0.00146 -0.00329 2.07718 R6 4.15740 0.01802 0.00000 0.00000 0.00000 4.15740 R7 4.18992 0.00918 0.02733 0.09552 0.12305 4.31296 R8 2.56737 -0.00140 -0.00101 0.00031 -0.00068 2.56668 R9 2.08513 -0.00041 -0.00203 -0.00198 -0.00401 2.08112 R10 2.07314 0.00077 -0.00050 0.00165 0.00115 2.07429 R11 2.07986 -0.00036 -0.00107 -0.00092 -0.00199 2.07787 R12 4.15740 0.02144 0.00000 0.00000 0.00000 4.15740 R13 4.70406 -0.00087 0.02157 0.01436 0.03600 4.74006 R14 2.55732 0.00256 -0.00225 0.00501 0.00283 2.56014 R15 2.07999 0.00040 -0.00078 0.00057 -0.00021 2.07978 R16 2.07111 0.00194 -0.00073 0.01102 0.01025 2.08137 R17 2.06896 0.00370 -0.00119 0.00225 0.00124 2.07020 R18 2.07826 0.00042 0.00064 0.00179 0.00243 2.08069 A1 2.09966 -0.00122 -0.00070 0.00097 0.00037 2.10004 A2 2.13166 0.00260 -0.00084 -0.00184 -0.00298 2.12868 A3 2.03736 -0.00133 0.00152 0.00372 0.00528 2.04264 A4 2.12259 -0.00277 -0.00043 -0.00959 -0.01017 2.11242 A5 2.12873 0.00231 0.00025 0.00604 0.00624 2.13497 A6 1.60997 0.00164 -0.00503 0.00317 -0.00235 1.60762 A7 1.99973 0.00018 0.00265 0.00469 0.00724 2.00697 A8 1.41810 0.00119 -0.00593 -0.00463 -0.01021 1.40789 A9 1.91773 -0.00273 0.00293 -0.00572 -0.00280 1.91493 A10 2.13940 -0.00142 -0.00018 -0.01230 -0.01273 2.12666 A11 2.03594 0.00095 0.00033 0.00614 0.00647 2.04241 A12 2.09698 0.00026 0.00000 0.00291 0.00289 2.09987 A13 2.11292 -0.00031 -0.00143 0.00072 -0.00106 2.11187 A14 2.12914 0.00141 -0.00191 0.00916 0.00691 2.13605 A15 2.00665 -0.00057 0.00083 0.00188 0.00236 2.00901 A16 2.10329 0.00134 0.00002 0.01510 0.01509 2.11837 A17 2.12767 -0.00057 -0.00250 -0.01931 -0.02178 2.10588 A18 2.00752 -0.00012 0.00131 0.00663 0.00791 2.01543 A19 2.15840 0.00181 -0.00378 -0.02081 -0.02473 2.13367 A20 2.11255 -0.00139 0.00065 0.00430 0.00461 2.11715 A21 1.99584 -0.00042 0.00160 0.01292 0.01411 2.00995 A22 1.30513 0.00453 -0.01184 -0.04190 -0.05351 1.25162 D1 -0.03214 0.00058 -0.00557 0.00033 -0.00533 -0.03747 D2 2.82511 -0.00059 0.00439 0.00601 0.01047 2.83558 D3 -1.44769 -0.00199 0.00449 0.00327 0.00745 -1.44024 D4 2.92128 0.00073 -0.00559 0.01908 0.01326 2.93454 D5 -0.50466 -0.00044 0.00437 0.02476 0.02906 -0.47560 D6 1.50572 -0.00184 0.00447 0.02202 0.02605 1.53177 D7 0.00739 -0.00218 -0.00427 -0.04561 -0.05003 -0.04264 D8 -2.97629 -0.00068 -0.00531 -0.02251 -0.02783 -3.00412 D9 2.96715 -0.00204 -0.00450 -0.02774 -0.03248 2.93466 D10 -0.01653 -0.00054 -0.00554 -0.00464 -0.01028 -0.02681 D11 -1.80396 -0.00446 0.00112 -0.01873 -0.01731 -1.82127 D12 2.35599 -0.00134 0.00086 -0.00875 -0.00792 2.34807 D13 0.38260 -0.00196 -0.00003 -0.01229 -0.01237 0.37023 D14 -2.99195 0.00170 -0.00717 0.03778 0.03069 -2.96126 D15 0.44275 -0.00042 0.00513 -0.01136 -0.00622 0.43654 D16 -0.01362 0.00021 -0.00607 0.01411 0.00802 -0.00560 D17 -2.86210 -0.00191 0.00623 -0.03503 -0.02889 -2.89099 D18 2.89950 -0.00014 -0.01283 -0.02096 -0.03366 2.86584 D19 -0.03745 -0.00005 -0.00094 -0.00039 -0.00146 -0.03890 D20 0.09051 -0.00247 -0.00859 -0.03102 -0.03953 0.05098 D21 -2.84644 -0.00238 0.00331 -0.01045 -0.00733 -2.85377 D22 1.87012 -0.00121 0.01053 0.01000 0.02017 1.89029 D23 -1.46378 -0.00142 -0.00068 -0.00994 -0.01087 -1.47465 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001558 0.000300 NO Maximum Displacement 0.107966 0.001800 NO RMS Displacement 0.025796 0.001200 NO Predicted change in Energy=-7.178374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133117 0.674170 0.536267 2 6 0 0.042217 1.428228 -0.587296 3 1 0 0.026551 1.139884 1.528638 4 1 0 -0.172649 2.503133 -0.531505 5 1 0 0.412794 1.078679 -1.561320 6 6 0 0.162685 -0.746993 0.488913 7 6 0 0.052406 -1.427560 -0.681327 8 1 0 0.103131 -1.280987 1.450225 9 1 0 -0.091881 -2.515657 -0.691111 10 1 0 0.331733 -0.985228 -1.648465 11 6 0 -1.947327 -0.678276 -1.210139 12 6 0 -1.881024 0.668766 -1.338533 13 1 0 -1.830794 -1.343133 -2.079417 14 1 0 -2.412971 -1.135642 -0.322953 15 1 0 -2.238526 1.348743 -0.557537 16 1 0 -1.672280 1.141172 -2.310943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356193 0.000000 3 H 1.101383 2.135547 0.000000 4 H 2.139797 1.097589 2.478369 0.000000 5 H 2.154465 1.099197 3.114606 1.852655 0.000000 6 C 1.422260 2.429882 2.158672 3.423014 2.756644 7 C 2.430292 2.857354 3.387680 3.939980 2.680579 8 H 2.158439 3.390435 2.423351 4.280522 3.838401 9 H 3.425213 3.947530 4.278351 5.021977 3.732454 10 H 2.750655 2.652295 3.834477 3.697386 2.067336 11 C 3.034352 2.963710 3.834422 3.705588 2.963172 12 C 2.751667 2.199999 3.475840 2.633390 2.340783 13 H 3.842950 3.662655 4.757432 4.465338 3.341749 14 H 3.239791 3.559671 3.815452 4.278226 3.797594 15 H 2.697433 2.282322 3.086474 2.366673 2.847808 16 H 3.403550 2.448032 4.198620 2.696336 2.216613 6 7 8 9 10 6 C 0.000000 7 C 1.358231 0.000000 8 H 1.101280 2.137187 0.000000 9 H 2.141362 1.097666 2.479467 0.000000 10 H 2.157247 1.099562 3.121155 1.854235 0.000000 11 C 2.709917 2.200000 3.412502 2.662338 2.341039 12 C 3.085559 2.926542 3.938981 3.709547 2.779936 13 H 3.305398 2.346961 4.025208 2.515159 2.233906 14 H 2.728402 2.508332 3.081566 2.725333 3.051721 15 H 3.354546 3.601603 4.053386 4.422614 3.639200 16 H 3.843365 3.496938 4.813037 4.300456 2.996085 11 12 13 14 15 11 C 0.000000 12 C 1.354770 0.000000 13 H 1.100573 2.144567 0.000000 14 H 1.101411 2.137816 1.862028 0.000000 15 H 2.149300 1.095505 3.119064 2.501525 0.000000 16 H 2.144251 1.101056 2.500101 3.112011 1.854226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234889 0.704270 -0.317507 2 6 0 -0.430759 1.444589 0.485340 3 1 0 -1.786415 1.180383 -1.143449 4 1 0 -0.287382 2.518160 0.307608 5 1 0 -0.091270 1.087126 1.467787 6 6 0 -1.246887 -0.717033 -0.266758 7 6 0 -0.417960 -1.411894 0.554730 8 1 0 -1.828346 -1.240474 -1.041827 9 1 0 -0.316588 -2.501241 0.465757 10 1 0 -0.002053 -0.978269 1.475613 11 6 0 1.462173 -0.686073 -0.327475 12 6 0 1.513096 0.659932 -0.182297 13 1 0 1.923964 -1.359813 0.410145 14 1 0 1.240023 -1.137262 -1.307365 15 1 0 1.292636 1.345690 -1.007684 16 1 0 1.986786 1.122957 0.697220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3303492 3.8044681 2.4274970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1030163578 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.108553117345 A.U. after 16 cycles Convg = 0.4761D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001462334 -0.000106358 0.002070873 2 6 0.020903278 0.008816649 0.005255067 3 1 -0.000453493 0.000224536 0.000693640 4 1 0.001233926 0.001194675 -0.000033384 5 1 -0.000093002 0.000130077 -0.000808657 6 6 -0.000495830 -0.000988938 0.000369974 7 6 0.018070589 -0.006833420 0.006312845 8 1 0.000295499 -0.000482253 0.000601236 9 1 0.000090475 -0.000495409 -0.000135505 10 1 0.001136494 -0.000794338 -0.000442648 11 6 -0.023144116 0.005920408 -0.007055638 12 6 -0.016815356 -0.005736898 -0.008582584 13 1 -0.001035289 -0.000015613 0.000204700 14 1 0.004037918 -0.000666995 -0.000456999 15 1 -0.005415151 0.000417416 0.001145620 16 1 0.000221723 -0.000583539 0.000861461 ------------------------------------------------------------------- Cartesian Forces: Max 0.023144116 RMS 0.006503934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023505722 RMS 0.004170164 Search for a local minimum. Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -8.07D-04 DEPred=-7.18D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 2.4000D+00 5.5065D-01 Trust test= 1.12D+00 RLast= 1.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01291 0.01640 0.02009 0.02029 0.02515 Eigenvalues --- 0.02599 0.02967 0.03085 0.03821 0.05005 Eigenvalues --- 0.06209 0.06882 0.08383 0.11313 0.12182 Eigenvalues --- 0.14607 0.15492 0.15768 0.15858 0.15934 Eigenvalues --- 0.15995 0.16030 0.16118 0.19304 0.21588 Eigenvalues --- 0.25950 0.32862 0.33077 0.33748 0.33852 Eigenvalues --- 0.33887 0.33907 0.33926 0.34301 0.35437 Eigenvalues --- 0.36210 0.46512 0.57818 0.64452 0.85664 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.30496590D-04 EMin= 1.29051344D-02 Quartic linear search produced a step of 0.20294. Iteration 1 RMS(Cart)= 0.03045083 RMS(Int)= 0.00073697 Iteration 2 RMS(Cart)= 0.00120314 RMS(Int)= 0.00020987 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00020987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020987 Iteration 1 RMS(Cart)= 0.00016793 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00003003 RMS(Int)= 0.00002974 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00003073 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003097 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56283 0.00392 -0.00036 0.00064 0.00007 2.56290 R2 2.08131 0.00076 -0.00072 -0.00133 -0.00205 2.07926 R3 2.68768 0.00174 -0.00045 0.00437 0.00379 2.69147 R4 2.07414 0.00093 -0.00007 0.00136 0.00130 2.07544 R5 2.07718 0.00064 -0.00067 -0.00156 -0.00223 2.07495 R6 4.15740 0.01889 0.00000 0.00000 0.00000 4.15740 R7 4.31296 0.00592 0.02497 0.07832 0.10352 4.41648 R8 2.56668 0.00032 -0.00014 0.00080 0.00074 2.56743 R9 2.08112 0.00074 -0.00081 -0.00165 -0.00247 2.07865 R10 2.07429 0.00048 0.00023 0.00159 0.00182 2.07611 R11 2.07787 0.00036 -0.00040 -0.00103 -0.00143 2.07644 R12 4.15740 0.02351 0.00000 0.00000 0.00000 4.15740 R13 4.74006 -0.00163 0.00731 -0.01724 -0.01023 4.72983 R14 2.56014 0.00245 0.00057 0.00262 0.00333 2.56347 R15 2.07978 -0.00026 -0.00004 -0.00225 -0.00229 2.07749 R16 2.08137 -0.00101 0.00208 0.00225 0.00447 2.08584 R17 2.07020 0.00325 0.00025 0.00674 0.00706 2.07726 R18 2.08069 -0.00097 0.00049 -0.00148 -0.00099 2.07970 A1 2.10004 -0.00123 0.00008 -0.00395 -0.00361 2.09643 A2 2.12868 0.00257 -0.00060 -0.00063 -0.00199 2.12669 A3 2.04264 -0.00142 0.00107 0.00078 0.00206 2.04470 A4 2.11242 -0.00140 -0.00206 -0.00576 -0.00763 2.10479 A5 2.13497 0.00178 0.00127 0.00670 0.00761 2.14257 A6 1.60762 -0.00161 -0.00048 -0.02452 -0.02541 1.58221 A7 2.00697 -0.00047 0.00147 0.00357 0.00500 2.01197 A8 1.40789 0.00211 -0.00207 0.01653 0.01468 1.42257 A9 1.91493 -0.00045 -0.00057 -0.00871 -0.00920 1.90573 A10 2.12666 0.00115 -0.00258 -0.00144 -0.00440 2.12227 A11 2.04241 -0.00051 0.00131 0.00193 0.00340 2.04581 A12 2.09987 -0.00064 0.00059 -0.00074 -0.00002 2.09985 A13 2.11187 -0.00030 -0.00021 -0.00681 -0.00723 2.10463 A14 2.13605 0.00066 0.00140 0.00296 0.00415 2.14020 A15 2.00901 -0.00058 0.00048 -0.00518 -0.00492 2.00410 A16 2.11837 -0.00019 0.00306 0.00692 0.01002 2.12840 A17 2.10588 0.00132 -0.00442 -0.00877 -0.01334 2.09254 A18 2.01543 -0.00077 0.00161 0.00116 0.00281 2.01824 A19 2.13367 0.00294 -0.00502 -0.01047 -0.01617 2.11750 A20 2.11715 -0.00155 0.00094 -0.00302 -0.00240 2.11475 A21 2.00995 -0.00149 0.00286 0.00453 0.00706 2.01701 A22 1.25162 0.00643 -0.01086 -0.03441 -0.04506 1.20656 D1 -0.03747 0.00069 -0.00108 0.00644 0.00528 -0.03219 D2 2.83558 0.00021 0.00212 0.02756 0.02979 2.86537 D3 -1.44024 -0.00090 0.00151 0.00156 0.00283 -1.43741 D4 2.93454 0.00001 0.00269 -0.02050 -0.01795 2.91659 D5 -0.47560 -0.00047 0.00590 0.00062 0.00656 -0.46903 D6 1.53177 -0.00158 0.00529 -0.02538 -0.02040 1.51137 D7 -0.04264 0.00036 -0.01015 0.01785 0.00764 -0.03500 D8 -3.00412 0.00044 -0.00565 0.01946 0.01385 -2.99027 D9 2.93466 -0.00030 -0.00659 -0.00868 -0.01545 2.91921 D10 -0.02681 -0.00022 -0.00209 -0.00707 -0.00924 -0.03605 D11 -1.82127 -0.00241 -0.00351 -0.02274 -0.02591 -1.84719 D12 2.34807 -0.00114 -0.00161 -0.02013 -0.02148 2.32659 D13 0.37023 -0.00133 -0.00251 -0.02941 -0.03159 0.33863 D14 -2.96126 -0.00005 0.00623 -0.00320 0.00309 -2.95817 D15 0.43654 0.00110 -0.00126 0.04083 0.03958 0.47612 D16 -0.00560 -0.00011 0.00163 -0.00460 -0.00298 -0.00858 D17 -2.89099 0.00103 -0.00586 0.03943 0.03351 -2.85748 D18 2.86584 -0.00114 -0.00683 -0.06324 -0.06993 2.79591 D19 -0.03890 -0.00041 -0.00030 -0.01716 -0.01761 -0.05651 D20 0.05098 -0.00230 -0.00802 -0.06088 -0.06853 -0.01756 D21 -2.85377 -0.00157 -0.00149 -0.01480 -0.01621 -2.86998 D22 1.89029 -0.00033 0.00409 0.06787 0.07195 1.96224 D23 -1.47465 -0.00107 -0.00221 0.02361 0.02141 -1.45325 Item Value Threshold Converged? Maximum Force 0.003668 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.081958 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-4.478801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151297 0.686903 0.532429 2 6 0 0.059638 1.432947 -0.596451 3 1 0 0.035723 1.161173 1.518515 4 1 0 -0.159887 2.507577 -0.540009 5 1 0 0.410154 1.076734 -1.574150 6 6 0 0.164552 -0.736768 0.493444 7 6 0 0.045464 -1.417992 -0.676007 8 1 0 0.093530 -1.267031 1.454548 9 1 0 -0.114716 -2.504883 -0.676023 10 1 0 0.361832 -0.998266 -1.640947 11 6 0 -1.955582 -0.693228 -1.233259 12 6 0 -1.869860 0.658106 -1.315242 13 1 0 -1.860628 -1.336974 -2.119354 14 1 0 -2.422931 -1.162232 -0.350112 15 1 0 -2.272838 1.305372 -0.523420 16 1 0 -1.648567 1.157858 -2.270464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356228 0.000000 3 H 1.100298 2.132490 0.000000 4 H 2.135840 1.098274 2.467506 0.000000 5 H 2.157927 1.098018 3.116393 1.855184 0.000000 6 C 1.424267 2.430338 2.160914 3.420389 2.761169 7 C 2.429424 2.852084 3.386460 3.933288 2.676437 8 H 2.161364 3.390815 2.429734 4.276697 3.842720 9 H 3.423246 3.942491 4.275348 5.014509 3.729625 10 H 2.758203 2.663286 3.840798 3.711495 2.076637 11 C 3.075932 2.997875 3.869930 3.735006 2.974169 12 C 2.738575 2.199999 3.451738 2.635438 2.332540 13 H 3.895623 3.698529 4.803226 4.490815 3.358524 14 H 3.290110 3.599830 3.864576 4.315660 3.812821 15 H 2.715465 2.337103 3.085408 2.431076 2.890458 16 H 3.364152 2.407479 4.146469 2.651864 2.174803 6 7 8 9 10 6 C 0.000000 7 C 1.358625 0.000000 8 H 1.099974 2.136437 0.000000 9 H 2.138194 1.098631 2.472848 0.000000 10 H 2.159381 1.098803 3.118703 1.851505 0.000000 11 C 2.734661 2.200000 3.428180 2.642233 2.372692 12 C 3.058734 2.896078 3.902920 3.673368 2.798232 13 H 3.359809 2.392280 4.073868 2.548613 2.298462 14 H 2.754573 2.502917 3.098443 2.690128 3.073767 15 H 3.338446 3.579737 4.016132 4.381646 3.673840 16 H 3.810013 3.470884 4.773961 4.279091 3.014444 11 12 13 14 15 11 C 0.000000 12 C 1.356530 0.000000 13 H 1.099359 2.151052 0.000000 14 H 1.103779 2.133306 1.864655 0.000000 15 H 2.144511 1.099239 3.114308 2.478232 0.000000 16 H 2.143962 1.100532 2.508384 3.109696 1.861084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349469 -0.480782 -0.316162 2 6 0 0.689672 -1.350118 0.488995 3 1 0 1.962809 -0.856269 -1.148916 4 1 0 0.735792 -2.431217 0.301102 5 1 0 0.279038 -1.061041 1.465446 6 6 0 1.100693 0.920913 -0.272598 7 6 0 0.159707 1.451603 0.551281 8 1 0 1.566761 1.539090 -1.053995 9 1 0 -0.140445 2.503817 0.452567 10 1 0 -0.141097 0.972463 1.493252 11 6 0 -1.589031 0.428324 -0.305935 12 6 0 -1.353582 -0.902830 -0.192945 13 1 0 -2.182710 0.979234 0.437458 14 1 0 -1.462379 0.928503 -1.281695 15 1 0 -1.052228 -1.505602 -1.061379 16 1 0 -1.707112 -1.471643 0.680347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3379483 3.7844747 2.4223733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0119158174 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.108298008483 A.U. after 15 cycles Convg = 0.7959D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066842 -0.003610385 0.001337132 2 6 0.017601612 0.008952018 0.005617936 3 1 0.000406090 0.000267698 0.001557090 4 1 0.001649534 0.000945888 -0.000630682 5 1 0.001409588 0.000123395 -0.000803620 6 6 -0.000728022 0.002646145 -0.000359804 7 6 0.017794292 -0.009440226 0.006046243 8 1 0.000106556 -0.000532278 0.001301508 9 1 -0.000044916 -0.000303427 -0.000355223 10 1 -0.000808971 0.000347347 -0.000735870 11 6 -0.019871843 0.007103912 -0.002862688 12 6 -0.021088240 -0.005301470 -0.008921069 13 1 0.001397919 -0.000010922 0.000704466 14 1 0.003875949 -0.000926455 -0.002138811 15 1 -0.001017495 -0.000130416 -0.000159268 16 1 -0.000748896 -0.000130824 0.000402659 ------------------------------------------------------------------- Cartesian Forces: Max 0.021088240 RMS 0.006340749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021024095 RMS 0.003819385 Search for a local minimum. Step number 10 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.55D-04 DEPred=-4.48D-04 R= 5.70D-01 SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.4000D+00 5.8269D-01 Trust test= 5.70D-01 RLast= 1.94D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.01717 0.01904 0.02153 0.02500 Eigenvalues --- 0.02624 0.03003 0.03141 0.03771 0.05223 Eigenvalues --- 0.05969 0.06831 0.08505 0.11400 0.12223 Eigenvalues --- 0.14587 0.15568 0.15737 0.15804 0.15922 Eigenvalues --- 0.15994 0.16043 0.16531 0.19660 0.21850 Eigenvalues --- 0.27059 0.32857 0.33077 0.33748 0.33860 Eigenvalues --- 0.33891 0.33925 0.33953 0.34317 0.35658 Eigenvalues --- 0.37678 0.46513 0.57898 0.64308 0.86308 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.31123818D-04 EMin= 1.32456651D-02 Quartic linear search produced a step of -0.29464. Iteration 1 RMS(Cart)= 0.02716421 RMS(Int)= 0.00030572 Iteration 2 RMS(Cart)= 0.00062067 RMS(Int)= 0.00009773 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009773 Iteration 1 RMS(Cart)= 0.00006104 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000894 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56290 0.00480 -0.00002 0.00294 0.00301 2.56591 R2 2.07926 0.00147 0.00060 0.00069 0.00130 2.08056 R3 2.69147 0.00060 -0.00112 -0.00388 -0.00494 2.68653 R4 2.07544 0.00056 -0.00038 0.00198 0.00160 2.07704 R5 2.07495 0.00113 0.00066 0.00012 0.00078 2.07573 R6 4.15740 0.01643 0.00000 0.00000 0.00000 4.15740 R7 4.41648 0.00635 -0.03050 0.09918 0.06862 4.48510 R8 2.56743 0.00194 -0.00022 0.00036 0.00009 2.56752 R9 2.07865 0.00139 0.00073 0.00015 0.00088 2.07953 R10 2.07611 0.00031 -0.00054 0.00201 0.00148 2.07759 R11 2.07644 0.00055 0.00042 -0.00051 -0.00009 2.07635 R12 4.15740 0.02102 0.00000 0.00000 0.00000 4.15740 R13 4.72983 -0.00252 0.00301 -0.04798 -0.04475 4.68508 R14 2.56347 0.00045 -0.00098 0.00458 0.00354 2.56701 R15 2.07749 -0.00044 0.00068 -0.00285 -0.00217 2.07532 R16 2.08584 -0.00175 -0.00132 0.00364 0.00222 2.08806 R17 2.07726 -0.00060 -0.00208 0.00242 0.00037 2.07764 R18 2.07970 -0.00056 0.00029 -0.00205 -0.00176 2.07795 A1 2.09643 -0.00104 0.00106 0.00135 0.00225 2.09868 A2 2.12669 0.00333 0.00059 -0.00066 0.00020 2.12689 A3 2.04470 -0.00216 -0.00061 0.00114 0.00035 2.04506 A4 2.10479 0.00037 0.00225 -0.00606 -0.00400 2.10079 A5 2.14257 -0.00011 -0.00224 0.00356 0.00146 2.14403 A6 1.58221 -0.00017 0.00749 -0.00085 0.00666 1.58887 A7 2.01197 -0.00060 -0.00147 0.00019 -0.00131 2.01066 A8 1.42257 0.00142 -0.00433 0.01556 0.01130 1.43387 A9 1.90573 0.00034 0.00271 -0.00569 -0.00303 1.90271 A10 2.12227 0.00316 0.00130 -0.00366 -0.00223 2.12003 A11 2.04581 -0.00163 -0.00100 0.00302 0.00194 2.04775 A12 2.09985 -0.00144 0.00001 0.00194 0.00186 2.10171 A13 2.10463 0.00038 0.00213 -0.00284 -0.00068 2.10395 A14 2.14020 0.00023 -0.00122 0.00691 0.00571 2.14592 A15 2.00410 -0.00037 0.00145 -0.00328 -0.00181 2.00229 A16 2.12840 -0.00054 -0.00295 0.00753 0.00453 2.13293 A17 2.09254 0.00221 0.00393 -0.00872 -0.00467 2.08787 A18 2.01824 -0.00107 -0.00083 -0.00081 -0.00169 2.01655 A19 2.11750 0.00227 0.00477 -0.01033 -0.00520 2.11230 A20 2.11475 -0.00032 0.00071 -0.00090 -0.00017 2.11458 A21 2.01701 -0.00133 -0.00208 0.00699 0.00489 2.02190 A22 1.20656 0.00528 0.01328 -0.04268 -0.02943 1.17712 D1 -0.03219 0.00066 -0.00156 0.01839 0.01681 -0.01539 D2 2.86537 -0.00113 -0.00878 0.00677 -0.00204 2.86333 D3 -1.43741 -0.00086 -0.00084 0.00024 -0.00060 -1.43801 D4 2.91659 0.00120 0.00529 0.02991 0.03517 2.95176 D5 -0.46903 -0.00059 -0.00193 0.01829 0.01632 -0.45271 D6 1.51137 -0.00032 0.00601 0.01176 0.01777 1.52914 D7 -0.03500 -0.00049 -0.00225 -0.00723 -0.00950 -0.04450 D8 -2.99027 -0.00086 -0.00408 -0.01532 -0.01942 -3.00968 D9 2.91921 0.00013 0.00455 0.00400 0.00853 2.92774 D10 -0.03605 -0.00024 0.00272 -0.00410 -0.00139 -0.03744 D11 -1.84719 -0.00020 0.00764 -0.02863 -0.02114 -1.86833 D12 2.32659 -0.00050 0.00633 -0.02145 -0.01527 2.31132 D13 0.33863 -0.00031 0.00931 -0.02660 -0.01745 0.32118 D14 -2.95817 -0.00015 -0.00091 -0.00005 -0.00096 -2.95913 D15 0.47612 -0.00108 -0.01166 -0.00282 -0.01447 0.46165 D16 -0.00858 0.00023 0.00088 0.00838 0.00925 0.00067 D17 -2.85748 -0.00070 -0.00987 0.00561 -0.00426 -2.86174 D18 2.79591 0.00262 0.02061 -0.02196 -0.00137 2.79454 D19 -0.05651 0.00028 0.00519 -0.00540 -0.00018 -0.05669 D20 -0.01756 0.00064 0.02019 -0.01447 0.00553 -0.01202 D21 -2.86998 -0.00171 0.00478 0.00209 0.00672 -2.86326 D22 1.96224 -0.00483 -0.02120 -0.01564 -0.03699 1.92526 D23 -1.45325 -0.00249 -0.00631 -0.03237 -0.03880 -1.49205 Item Value Threshold Converged? Maximum Force 0.004384 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.083571 0.001800 NO RMS Displacement 0.027393 0.001200 NO Predicted change in Energy=-3.792010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143606 0.676327 0.533237 2 6 0 0.053080 1.417031 -0.601155 3 1 0 0.036297 1.155657 1.518576 4 1 0 -0.142198 2.497223 -0.545336 5 1 0 0.397963 1.053979 -1.578803 6 6 0 0.167354 -0.744776 0.501695 7 6 0 0.048919 -1.430405 -0.665302 8 1 0 0.113539 -1.272451 1.465868 9 1 0 -0.102570 -2.519320 -0.660728 10 1 0 0.344630 -1.011666 -1.637144 11 6 0 -1.934756 -0.671645 -1.239165 12 6 0 -1.891180 0.683443 -1.323444 13 1 0 -1.820239 -1.316904 -2.120411 14 1 0 -2.394779 -1.149445 -0.355418 15 1 0 -2.317061 1.314537 -0.530280 16 1 0 -1.685424 1.187714 -2.278692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357823 0.000000 3 H 1.100984 2.135851 0.000000 4 H 2.135572 1.099120 2.468075 0.000000 5 H 2.160563 1.098429 3.120080 1.855474 0.000000 6 C 1.421651 2.429556 2.159367 3.420914 2.759922 7 C 2.425650 2.848161 3.384848 3.934104 2.669921 8 H 2.160657 3.392573 2.429908 4.280279 3.842290 9 H 3.420280 3.939877 4.274822 5.018027 3.723151 10 H 2.756861 2.656472 3.840694 3.706932 2.067156 11 C 3.045986 2.953153 3.850873 3.706264 2.921422 12 C 2.754572 2.200000 3.466299 2.637080 2.332956 13 H 3.856359 3.645801 4.775198 4.454689 3.291633 14 H 3.250623 3.555165 3.838682 4.290499 3.761802 15 H 2.755588 2.373414 3.124316 2.475683 2.922096 16 H 3.393202 2.426750 4.169485 2.664749 2.201870 6 7 8 9 10 6 C 0.000000 7 C 1.358674 0.000000 8 H 1.100440 2.137992 0.000000 9 H 2.138479 1.099412 2.474631 0.000000 10 H 2.162704 1.098756 3.122515 1.851053 0.000000 11 C 2.730350 2.200000 3.445822 2.665595 2.338718 12 C 3.099758 2.943720 3.952807 3.727735 2.823234 13 H 3.339655 2.371493 4.074662 2.554773 2.239057 14 H 2.731836 2.479239 3.102237 2.687749 3.027568 15 H 3.387929 3.626402 4.072460 4.429384 3.704182 16 H 3.859774 3.530654 4.828086 4.343425 3.061042 11 12 13 14 15 11 C 0.000000 12 C 1.358405 0.000000 13 H 1.098211 2.154432 0.000000 14 H 1.104954 2.133111 1.863689 0.000000 15 H 2.143267 1.099437 3.114455 2.471401 0.000000 16 H 2.144761 1.099602 2.513233 3.108774 1.863329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193777 0.779054 -0.311021 2 6 0 -0.340822 1.455543 0.500468 3 1 0 -1.708946 1.300747 -1.132363 4 1 0 -0.147013 2.524736 0.335157 5 1 0 -0.003140 1.063312 1.469319 6 6 0 -1.297794 -0.638349 -0.275784 7 6 0 -0.509159 -1.387386 0.538459 8 1 0 -1.915402 -1.118953 -1.049443 9 1 0 -0.477878 -2.481392 0.434162 10 1 0 -0.079293 -1.002436 1.473497 11 6 0 1.429323 -0.769239 -0.298310 12 6 0 1.551437 0.580218 -0.201786 13 1 0 1.859744 -1.450756 0.447572 14 1 0 1.176969 -1.226599 -1.271995 15 1 0 1.414052 1.225973 -1.080927 16 1 0 2.045657 1.046327 0.662861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3425292 3.7763792 2.4170069 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9722364969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107940080762 A.U. after 17 cycles Convg = 0.1827D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995766 -0.000268089 0.000577336 2 6 0.016714838 0.009369640 0.006730843 3 1 0.000203011 0.000322872 0.000896984 4 1 0.000865177 0.000213611 -0.000893807 5 1 0.001130875 0.000110781 -0.000437519 6 6 -0.000922748 0.000711732 -0.000805115 7 6 0.017579875 -0.009829081 0.006024344 8 1 -0.000153217 -0.000511633 0.000924220 9 1 -0.000148249 0.000258884 -0.000372588 10 1 0.000717199 0.000262571 -0.000392044 11 6 -0.023317675 0.007759170 -0.002280036 12 6 -0.018347944 -0.008650002 -0.007082129 13 1 0.000765515 0.000093504 -0.000354802 14 1 0.003795888 -0.000550057 -0.002638495 15 1 0.000254542 0.000277474 -0.000406418 16 1 -0.000132853 0.000428623 0.000509226 ------------------------------------------------------------------- Cartesian Forces: Max 0.023317675 RMS 0.006386629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020915253 RMS 0.003798424 Search for a local minimum. Step number 11 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.58D-04 DEPred=-3.79D-04 R= 9.44D-01 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.4000D+00 3.6611D-01 Trust test= 9.44D-01 RLast= 1.22D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01329 0.01647 0.01983 0.02176 0.02498 Eigenvalues --- 0.02631 0.03017 0.03396 0.03472 0.05295 Eigenvalues --- 0.05899 0.06772 0.09039 0.11353 0.12348 Eigenvalues --- 0.14997 0.15590 0.15715 0.15822 0.15939 Eigenvalues --- 0.16012 0.16051 0.17558 0.20336 0.21792 Eigenvalues --- 0.26649 0.32855 0.33080 0.33835 0.33892 Eigenvalues --- 0.33920 0.33948 0.34069 0.34265 0.35909 Eigenvalues --- 0.38427 0.46918 0.57897 0.64931 0.83710 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.21660706D-04 EMin= 1.32948745D-02 Quartic linear search produced a step of -0.04355. Iteration 1 RMS(Cart)= 0.02046459 RMS(Int)= 0.00023425 Iteration 2 RMS(Cart)= 0.00028568 RMS(Int)= 0.00005426 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005426 Iteration 1 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56591 0.00215 -0.00013 0.00219 0.00205 2.56796 R2 2.08056 0.00092 -0.00006 0.00117 0.00111 2.08167 R3 2.68653 0.00197 0.00022 -0.00013 0.00007 2.68660 R4 2.07704 0.00001 -0.00007 0.00050 0.00043 2.07746 R5 2.07573 0.00071 -0.00003 0.00121 0.00118 2.07691 R6 4.15740 0.01789 0.00000 0.00000 0.00000 4.15740 R7 4.48510 0.00317 -0.00299 0.03896 0.03597 4.52108 R8 2.56752 0.00135 0.00000 0.00144 0.00144 2.56896 R9 2.07953 0.00106 -0.00004 0.00136 0.00133 2.08086 R10 2.07759 -0.00024 -0.00006 0.00055 0.00048 2.07807 R11 2.07635 0.00064 0.00000 0.00079 0.00079 2.07714 R12 4.15740 0.02092 0.00000 0.00000 0.00000 4.15740 R13 4.68508 -0.00082 0.00195 -0.04443 -0.04248 4.64260 R14 2.56701 -0.00014 -0.00015 0.00104 0.00089 2.56791 R15 2.07532 0.00031 0.00009 -0.00033 -0.00023 2.07508 R16 2.08806 -0.00307 -0.00010 -0.00288 -0.00298 2.08508 R17 2.07764 0.00018 -0.00002 -0.00074 -0.00075 2.07689 R18 2.07795 -0.00027 0.00008 -0.00051 -0.00043 2.07752 A1 2.09868 -0.00083 -0.00010 -0.00022 -0.00030 2.09838 A2 2.12689 0.00185 -0.00001 -0.00073 -0.00079 2.12610 A3 2.04506 -0.00108 -0.00002 -0.00001 -0.00002 2.04504 A4 2.10079 0.00029 0.00017 0.00167 0.00188 2.10267 A5 2.14403 0.00035 -0.00006 -0.00101 -0.00109 2.14294 A6 1.58887 -0.00269 -0.00029 -0.01095 -0.01130 1.57757 A7 2.01066 -0.00067 0.00006 -0.00275 -0.00274 2.00792 A8 1.43387 0.00190 -0.00049 0.01949 0.01903 1.45290 A9 1.90271 0.00122 0.00013 0.00181 0.00192 1.90463 A10 2.12003 0.00234 0.00010 0.00189 0.00197 2.12200 A11 2.04775 -0.00121 -0.00008 -0.00082 -0.00089 2.04686 A12 2.10171 -0.00109 -0.00008 -0.00109 -0.00116 2.10055 A13 2.10395 0.00067 0.00003 0.00227 0.00229 2.10624 A14 2.14592 -0.00062 -0.00025 0.00110 0.00084 2.14676 A15 2.00229 -0.00011 0.00008 -0.00180 -0.00172 2.00057 A16 2.13293 -0.00164 -0.00020 0.00050 0.00007 2.13300 A17 2.08787 0.00324 0.00020 0.01074 0.01071 2.09858 A18 2.01655 -0.00094 0.00007 -0.00028 -0.00044 2.01611 A19 2.11230 0.00285 0.00023 0.00042 0.00065 2.11295 A20 2.11458 -0.00063 0.00001 0.00054 0.00055 2.11512 A21 2.02190 -0.00212 -0.00021 -0.00032 -0.00053 2.02137 A22 1.17712 0.00727 0.00128 -0.01666 -0.01540 1.16173 D1 -0.01539 0.00017 -0.00073 0.01161 0.01086 -0.00453 D2 2.86333 -0.00011 0.00009 0.00143 0.00152 2.86485 D3 -1.43801 -0.00042 0.00003 -0.00445 -0.00444 -1.44244 D4 2.95176 -0.00036 -0.00153 0.00496 0.00340 2.95516 D5 -0.45271 -0.00065 -0.00071 -0.00521 -0.00593 -0.45865 D6 1.52914 -0.00096 -0.00077 -0.01109 -0.01189 1.51725 D7 -0.04450 0.00070 0.00041 0.01649 0.01689 -0.02762 D8 -3.00968 0.00062 0.00085 0.01671 0.01755 -2.99213 D9 2.92774 0.00019 -0.00037 0.01002 0.00962 2.93737 D10 -0.03744 0.00011 0.00006 0.01024 0.01029 -0.02715 D11 -1.86833 -0.00029 0.00092 -0.01414 -0.01322 -1.88155 D12 2.31132 -0.00087 0.00066 -0.01629 -0.01555 2.29576 D13 0.32118 -0.00076 0.00076 -0.01954 -0.01880 0.30238 D14 -2.95913 0.00012 0.00004 0.01122 0.01127 -2.94786 D15 0.46165 0.00039 0.00063 0.00458 0.00522 0.46686 D16 0.00067 0.00021 -0.00040 0.01103 0.01062 0.01129 D17 -2.86174 0.00048 0.00019 0.00439 0.00457 -2.85717 D18 2.79454 0.00079 0.00006 0.01824 0.01834 2.81288 D19 -0.05669 0.00070 0.00001 0.01565 0.01568 -0.04102 D20 -0.01202 -0.00142 -0.00024 -0.02060 -0.02085 -0.03288 D21 -2.86326 -0.00151 -0.00029 -0.02319 -0.02352 -2.88677 D22 1.92526 -0.00068 0.00161 0.01678 0.01835 1.94361 D23 -1.49205 -0.00042 0.00169 0.01937 0.02104 -1.47101 Item Value Threshold Converged? Maximum Force 0.002607 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.057572 0.001800 NO RMS Displacement 0.020532 0.001200 NO Predicted change in Energy=-1.636714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149639 0.682189 0.528204 2 6 0 0.054369 1.418668 -0.609843 3 1 0 0.048951 1.166679 1.512376 4 1 0 -0.127887 2.501630 -0.559487 5 1 0 0.392101 1.048687 -1.588091 6 6 0 0.160778 -0.739222 0.502395 7 6 0 0.044592 -1.431086 -0.662034 8 1 0 0.094586 -1.262028 1.469248 9 1 0 -0.127134 -2.517235 -0.654588 10 1 0 0.355202 -1.023174 -1.634308 11 6 0 -1.936878 -0.675034 -1.246983 12 6 0 -1.897809 0.681950 -1.307155 13 1 0 -1.795223 -1.304663 -2.135406 14 1 0 -2.382109 -1.179911 -0.372735 15 1 0 -2.332837 1.297812 -0.507556 16 1 0 -1.683162 1.204036 -2.250541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358907 0.000000 3 H 1.101573 2.137134 0.000000 4 H 2.137863 1.099346 2.471029 0.000000 5 H 2.161438 1.099053 3.121629 1.854578 0.000000 6 C 1.421689 2.429997 2.159866 3.422579 2.760482 7 C 2.427680 2.850248 3.387692 3.937832 2.669760 8 H 2.160689 3.392693 2.429518 4.281400 3.843858 9 H 3.422268 3.940340 4.277612 5.019767 3.722477 10 H 2.761698 2.665074 3.845889 3.716566 2.072705 11 C 3.057270 2.958817 3.866456 3.719717 2.917484 12 C 2.749652 2.199999 3.460432 2.646293 2.336046 13 H 3.850311 3.628342 4.776487 4.444255 3.259171 14 H 3.269382 3.570050 3.869132 4.320895 3.760317 15 H 2.759435 2.392451 3.125738 2.512703 2.941922 16 H 3.369408 2.399369 4.142603 2.638616 2.183962 6 7 8 9 10 6 C 0.000000 7 C 1.359437 0.000000 8 H 1.101141 2.138560 0.000000 9 H 2.140756 1.099666 2.476971 0.000000 10 H 2.164239 1.099176 3.123624 1.850599 0.000000 11 C 2.732143 2.200000 3.442283 2.649492 2.350500 12 C 3.087391 2.941772 3.931552 3.714286 2.844387 13 H 3.332216 2.360451 4.070224 2.538833 2.225907 14 H 2.725131 2.456758 3.087663 2.636815 3.018113 15 H 3.374556 3.622556 4.043874 4.409233 3.725869 16 H 3.841227 3.528790 4.804029 4.337759 3.081418 11 12 13 14 15 11 C 0.000000 12 C 1.358879 0.000000 13 H 1.098087 2.154798 0.000000 14 H 1.103377 2.138740 1.861990 0.000000 15 H 2.143749 1.099042 3.116377 2.481877 0.000000 16 H 2.145321 1.099375 2.513839 3.114142 1.862490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230985 0.725732 -0.307705 2 6 0 -0.407548 1.439635 0.504037 3 1 0 -1.772293 1.225581 -1.126606 4 1 0 -0.270748 2.519365 0.349020 5 1 0 -0.048597 1.059213 1.470655 6 6 0 -1.261597 -0.695387 -0.281565 7 6 0 -0.444027 -1.410199 0.536171 8 1 0 -1.845609 -1.202064 -1.065605 9 1 0 -0.346723 -2.499331 0.419597 10 1 0 -0.046978 -1.013465 1.481233 11 6 0 1.470521 -0.705470 -0.287152 12 6 0 1.516087 0.650736 -0.215175 13 1 0 1.915036 -1.347854 0.484564 14 1 0 1.236922 -1.203644 -1.243549 15 1 0 1.353044 1.271761 -1.107161 16 1 0 1.971245 1.160154 0.646190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3331621 3.7823889 2.4179164 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9712269072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107738770805 A.U. after 12 cycles Convg = 0.8434D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186127 0.000390461 -0.000432076 2 6 0.017875238 0.008599514 0.007660612 3 1 0.000361543 0.000156206 0.000497522 4 1 0.000442606 -0.000152262 -0.000698280 5 1 0.000957378 0.000062584 -0.000073151 6 6 -0.000608486 -0.000147030 -0.001327263 7 6 0.017770258 -0.009392210 0.006922700 8 1 -0.000133554 -0.000299484 0.000529076 9 1 0.000477119 0.000330423 -0.000053854 10 1 0.000419400 0.000479212 0.000027882 11 6 -0.020269465 0.008767414 -0.002520130 12 6 -0.018791297 -0.009752739 -0.007216471 13 1 -0.000275759 0.000271110 -0.000864174 14 1 0.002049819 0.000032373 -0.002268976 15 1 0.000617979 0.000321201 -0.000075822 16 1 -0.001078906 0.000333227 -0.000107597 ------------------------------------------------------------------- Cartesian Forces: Max 0.020269465 RMS 0.006318256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021687271 RMS 0.003867237 Search for a local minimum. Step number 12 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -2.01D-04 DEPred=-1.64D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 9.23D-02 DXNew= 2.4000D+00 2.7697D-01 Trust test= 1.23D+00 RLast= 9.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00772 0.01684 0.01996 0.02470 0.02571 Eigenvalues --- 0.02654 0.02885 0.03260 0.04765 0.05587 Eigenvalues --- 0.06347 0.06699 0.08944 0.11593 0.12383 Eigenvalues --- 0.13851 0.15610 0.15716 0.15831 0.15934 Eigenvalues --- 0.15999 0.16149 0.16926 0.20234 0.21976 Eigenvalues --- 0.26065 0.32475 0.33078 0.33752 0.33893 Eigenvalues --- 0.33927 0.33949 0.33961 0.34315 0.35829 Eigenvalues --- 0.37136 0.47191 0.58039 0.65705 0.83254 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.17104500D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.32066 -0.32066 Iteration 1 RMS(Cart)= 0.04360407 RMS(Int)= 0.00088909 Iteration 2 RMS(Cart)= 0.00119419 RMS(Int)= 0.00016783 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00016783 Iteration 1 RMS(Cart)= 0.00009793 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00002015 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00002157 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56796 0.00083 0.00066 0.00129 0.00185 2.56981 R2 2.08167 0.00048 0.00036 0.00155 0.00190 2.08357 R3 2.68660 0.00161 0.00002 0.00239 0.00234 2.68894 R4 2.07746 -0.00026 0.00014 -0.00013 0.00001 2.07747 R5 2.07691 0.00034 0.00038 0.00128 0.00165 2.07856 R6 4.15740 0.01832 0.00000 0.00000 0.00000 4.15740 R7 4.52108 0.00246 0.01154 0.04060 0.05222 4.57329 R8 2.56896 -0.00028 0.00046 -0.00004 0.00045 2.56941 R9 2.08086 0.00061 0.00043 0.00213 0.00256 2.08341 R10 2.07807 -0.00040 0.00015 0.00002 0.00018 2.07824 R11 2.07714 0.00027 0.00025 0.00050 0.00075 2.07789 R12 4.15740 0.02169 0.00000 0.00000 0.00000 4.15740 R13 4.64260 -0.00051 -0.01362 -0.10427 -0.11781 4.52479 R14 2.56791 -0.00168 0.00029 -0.00155 -0.00119 2.56672 R15 2.07508 0.00051 -0.00008 0.00088 0.00080 2.07588 R16 2.08508 -0.00241 -0.00096 -0.00491 -0.00590 2.07918 R17 2.07689 0.00066 -0.00024 0.00251 0.00239 2.07928 R18 2.07752 0.00004 -0.00014 -0.00003 -0.00017 2.07735 A1 2.09838 -0.00098 -0.00010 -0.00024 -0.00015 2.09823 A2 2.12610 0.00229 -0.00025 0.00022 -0.00035 2.12575 A3 2.04504 -0.00133 -0.00001 -0.00028 -0.00018 2.04486 A4 2.10267 -0.00008 0.00060 0.00399 0.00472 2.10739 A5 2.14294 0.00051 -0.00035 -0.00278 -0.00322 2.13971 A6 1.57757 -0.00229 -0.00362 -0.01566 -0.01986 1.55770 A7 2.00792 -0.00044 -0.00088 -0.00532 -0.00638 2.00154 A8 1.45290 0.00154 0.00610 0.03405 0.04058 1.49348 A9 1.90463 0.00094 0.00062 0.00087 0.00139 1.90602 A10 2.12200 0.00204 0.00063 0.00418 0.00463 2.12663 A11 2.04686 -0.00098 -0.00028 -0.00101 -0.00120 2.04566 A12 2.10055 -0.00103 -0.00037 -0.00240 -0.00271 2.09784 A13 2.10624 0.00039 0.00074 0.00296 0.00369 2.10993 A14 2.14676 -0.00083 0.00027 -0.00249 -0.00222 2.14453 A15 2.00057 0.00030 -0.00055 -0.00142 -0.00197 1.99860 A16 2.13300 -0.00172 0.00002 -0.00792 -0.00798 2.12502 A17 2.09858 0.00207 0.00344 0.00767 0.01108 2.10967 A18 2.01611 -0.00033 -0.00014 -0.00264 -0.00287 2.01324 A19 2.11295 0.00283 0.00021 -0.00549 -0.00526 2.10770 A20 2.11512 -0.00078 0.00018 -0.00120 -0.00123 2.11389 A21 2.02137 -0.00209 -0.00017 -0.00194 -0.00241 2.01896 A22 1.16173 0.00777 -0.00494 -0.01749 -0.02245 1.13927 D1 -0.00453 -0.00020 0.00348 0.01631 0.01966 0.01513 D2 2.86485 -0.00032 0.00049 -0.00296 -0.00243 2.86242 D3 -1.44244 -0.00064 -0.00142 -0.01370 -0.01540 -1.45785 D4 2.95516 -0.00046 0.00109 0.01436 0.01518 2.97034 D5 -0.45865 -0.00058 -0.00190 -0.00491 -0.00691 -0.46556 D6 1.51725 -0.00090 -0.00381 -0.01565 -0.01988 1.49736 D7 -0.02762 0.00012 0.00541 0.02455 0.02982 0.00220 D8 -2.99213 0.00006 0.00563 0.01985 0.02547 -2.96666 D9 2.93737 -0.00011 0.00309 0.02266 0.02547 2.96284 D10 -0.02715 -0.00016 0.00330 0.01795 0.02112 -0.00603 D11 -1.88155 -0.00087 -0.00424 -0.04334 -0.04746 -1.92901 D12 2.29576 -0.00100 -0.00499 -0.04733 -0.05199 2.24377 D13 0.30238 -0.00107 -0.00603 -0.05286 -0.05899 0.24339 D14 -2.94786 -0.00045 0.00361 -0.00220 0.00149 -2.94637 D15 0.46686 0.00017 0.00167 0.00230 0.00404 0.47091 D16 0.01129 -0.00037 0.00341 0.00281 0.00615 0.01744 D17 -2.85717 0.00025 0.00147 0.00731 0.00870 -2.84847 D18 2.81288 -0.00060 0.00588 -0.01756 -0.01156 2.80132 D19 -0.04102 -0.00007 0.00503 0.01871 0.02364 -0.01737 D20 -0.03288 -0.00065 -0.00669 -0.00542 -0.01207 -0.04495 D21 -2.88677 -0.00012 -0.00754 0.03086 0.02313 -2.86364 D22 1.94361 -0.00144 0.00589 -0.00415 0.00127 1.94488 D23 -1.47101 -0.00179 0.00675 -0.03842 -0.03190 -1.50291 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.117351 0.001800 NO RMS Displacement 0.043449 0.001200 NO Predicted change in Energy=-2.204815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159979 0.689624 0.524131 2 6 0 0.056318 1.414946 -0.621490 3 1 0 0.078079 1.186615 1.504934 4 1 0 -0.095550 2.503173 -0.585870 5 1 0 0.379700 1.028106 -1.599048 6 6 0 0.150522 -0.733236 0.514113 7 6 0 0.039940 -1.441838 -0.641036 8 1 0 0.067857 -1.243642 1.487843 9 1 0 -0.148755 -2.525138 -0.623025 10 1 0 0.373482 -1.053002 -1.613979 11 6 0 -1.920036 -0.670240 -1.275961 12 6 0 -1.909736 0.687904 -1.289351 13 1 0 -1.781465 -1.258506 -2.193276 14 1 0 -2.334190 -1.223315 -0.419721 15 1 0 -2.353704 1.262246 -0.462488 16 1 0 -1.745261 1.245599 -2.222278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359885 0.000000 3 H 1.102579 2.138758 0.000000 4 H 2.141578 1.099350 2.476880 0.000000 5 H 2.161189 1.099927 3.122628 1.851544 0.000000 6 C 1.422927 2.431698 2.161667 3.427077 2.760489 7 C 2.432109 2.856898 3.393436 3.947722 2.670926 8 H 2.162116 3.393745 2.430339 4.285511 3.845384 9 H 3.427241 3.945418 4.284481 5.028730 3.722557 10 H 2.766558 2.678880 3.851073 3.731404 2.081171 11 C 3.068555 2.946576 3.895350 3.724986 2.877073 12 C 2.751807 2.199999 3.465277 2.661081 2.335201 13 H 3.866357 3.604900 4.807627 4.424510 3.201926 14 H 3.281932 3.565903 3.915496 4.350382 3.718186 15 H 2.760419 2.420083 3.128903 2.579608 2.969526 16 H 3.388483 2.415966 4.149718 2.642134 2.225125 6 7 8 9 10 6 C 0.000000 7 C 1.359675 0.000000 8 H 1.102496 2.138268 0.000000 9 H 2.143260 1.099759 2.478894 0.000000 10 H 2.163501 1.099572 3.122667 1.849839 0.000000 11 C 2.737800 2.200000 3.452408 2.646585 2.349678 12 C 3.084928 2.959281 3.918487 3.724068 2.889501 13 H 3.367260 2.400120 4.119569 2.595339 2.240895 14 H 2.699263 2.394416 3.067416 2.551902 2.964244 15 H 3.347663 3.615727 3.993397 4.385413 3.758171 16 H 3.872677 3.592991 4.821692 4.396010 3.184756 11 12 13 14 15 11 C 0.000000 12 C 1.358249 0.000000 13 H 1.098510 2.149894 0.000000 14 H 1.100256 2.142236 1.858021 0.000000 15 H 2.141100 1.100309 3.110832 2.486006 0.000000 16 H 2.143945 1.099286 2.504534 3.113131 1.862080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222014 0.756302 -0.293174 2 6 0 -0.370255 1.442971 0.514464 3 1 0 -1.768424 1.278924 -1.095660 4 1 0 -0.226139 2.525513 0.388356 5 1 0 -0.005009 1.039281 1.470220 6 6 0 -1.275284 -0.665625 -0.290461 7 6 0 -0.479568 -1.411827 0.521164 8 1 0 -1.863948 -1.149522 -1.087213 9 1 0 -0.398170 -2.500273 0.386518 10 1 0 -0.088555 -1.040193 1.479316 11 6 0 1.461547 -0.731443 -0.259317 12 6 0 1.526219 0.625174 -0.243553 13 1 0 1.919493 -1.341283 0.531319 14 1 0 1.199549 -1.273545 -1.180210 15 1 0 1.358952 1.207279 -1.162168 16 1 0 2.028383 1.160505 0.574788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3291820 3.7746952 2.4082433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8853845021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107588537223 A.U. after 13 cycles Convg = 0.5118D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001084866 -0.000512359 -0.000815354 2 6 0.018768603 0.007454303 0.006767339 3 1 0.000416157 -0.000210207 -0.000189240 4 1 -0.000532107 -0.000502506 -0.000212980 5 1 0.000352637 -0.000046273 0.000119109 6 6 -0.000141669 0.000493556 -0.000715927 7 6 0.018035339 -0.008259585 0.006336351 8 1 -0.000116236 0.000244732 -0.000130422 9 1 0.000556651 0.000490737 0.000223603 10 1 0.000072708 0.000563687 0.000131760 11 6 -0.019241278 0.007477237 -0.004309294 12 6 -0.020220982 -0.008245744 -0.006134754 13 1 0.000878817 0.000049689 -0.000393325 14 1 -0.000292010 -0.000022452 -0.000732052 15 1 0.002217997 0.000447470 -0.000281830 16 1 0.000330238 0.000577714 0.000337015 ------------------------------------------------------------------- Cartesian Forces: Max 0.020220982 RMS 0.006222745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019299535 RMS 0.003465217 Search for a local minimum. Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.50D-04 DEPred=-2.20D-04 R= 6.81D-01 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.4000D+00 5.5698D-01 Trust test= 6.81D-01 RLast= 1.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00858 0.01663 0.02091 0.02480 0.02540 Eigenvalues --- 0.02627 0.02859 0.03773 0.04782 0.05735 Eigenvalues --- 0.06371 0.06656 0.08821 0.11476 0.12010 Eigenvalues --- 0.12616 0.15518 0.15688 0.15811 0.15931 Eigenvalues --- 0.16013 0.16073 0.16595 0.19996 0.21929 Eigenvalues --- 0.25949 0.32561 0.33078 0.33712 0.33895 Eigenvalues --- 0.33913 0.33939 0.33949 0.34413 0.35735 Eigenvalues --- 0.37279 0.46872 0.58102 0.64762 0.84551 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-6.86850933D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74722 0.36238 -0.10960 Iteration 1 RMS(Cart)= 0.00769223 RMS(Int)= 0.00007709 Iteration 2 RMS(Cart)= 0.00008741 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002883 Iteration 1 RMS(Cart)= 0.00001304 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56981 -0.00044 -0.00024 -0.00047 -0.00069 2.56912 R2 2.08357 -0.00029 -0.00036 0.00043 0.00007 2.08364 R3 2.68894 -0.00048 -0.00058 -0.00041 -0.00098 2.68796 R4 2.07747 -0.00043 0.00005 -0.00079 -0.00075 2.07672 R5 2.07856 0.00001 -0.00029 0.00095 0.00066 2.07923 R6 4.15740 0.01677 0.00000 0.00000 0.00000 4.15740 R7 4.57329 0.00223 -0.00926 -0.02760 -0.03687 4.53643 R8 2.56941 -0.00093 0.00004 -0.00115 -0.00112 2.56830 R9 2.08341 -0.00022 -0.00050 0.00078 0.00028 2.08370 R10 2.07824 -0.00058 0.00001 -0.00140 -0.00139 2.07686 R11 2.07789 0.00010 -0.00010 0.00079 0.00069 2.07858 R12 4.15740 0.01930 0.00000 0.00000 0.00000 4.15740 R13 4.52479 0.00193 0.02512 -0.01366 0.01149 4.53628 R14 2.56672 -0.00056 0.00040 -0.00124 -0.00086 2.56586 R15 2.07588 0.00041 -0.00023 0.00168 0.00146 2.07734 R16 2.07918 -0.00122 0.00116 -0.00288 -0.00172 2.07746 R17 2.07928 -0.00041 -0.00069 -0.00138 -0.00207 2.07721 R18 2.07735 0.00006 0.00000 0.00019 0.00019 2.07754 A1 2.09823 -0.00075 0.00001 0.00079 0.00076 2.09899 A2 2.12575 0.00194 0.00000 0.00117 0.00123 2.12699 A3 2.04486 -0.00117 0.00004 -0.00151 -0.00150 2.04335 A4 2.10739 -0.00031 -0.00099 0.00440 0.00338 2.11077 A5 2.13971 0.00054 0.00069 -0.00243 -0.00171 2.13801 A6 1.55770 -0.00185 0.00378 -0.00678 -0.00295 1.55475 A7 2.00154 -0.00006 0.00131 -0.00167 -0.00034 2.00120 A8 1.49348 0.00061 -0.00817 0.00224 -0.00594 1.48754 A9 1.90602 0.00067 -0.00014 0.00495 0.00482 1.91084 A10 2.12663 0.00126 -0.00095 0.00269 0.00176 2.12839 A11 2.04566 -0.00074 0.00021 -0.00161 -0.00142 2.04423 A12 2.09784 -0.00052 0.00056 -0.00008 0.00046 2.09831 A13 2.10993 0.00003 -0.00068 0.00090 0.00020 2.11014 A14 2.14453 -0.00066 0.00065 -0.00521 -0.00457 2.13997 A15 1.99860 0.00052 0.00031 0.00181 0.00210 2.00070 A16 2.12502 -0.00095 0.00203 -0.00646 -0.00446 2.12055 A17 2.10967 0.00167 -0.00163 0.00701 0.00537 2.11504 A18 2.01324 -0.00029 0.00068 -0.00080 -0.00016 2.01308 A19 2.10770 0.00285 0.00140 0.00826 0.00959 2.11728 A20 2.11389 -0.00050 0.00037 0.00184 0.00211 2.11600 A21 2.01896 -0.00196 0.00055 -0.00420 -0.00377 2.01519 A22 1.13927 0.00712 0.00399 0.01187 0.01586 1.15513 D1 0.01513 -0.00078 -0.00378 -0.00714 -0.01092 0.00421 D2 2.86242 -0.00007 0.00078 -0.00613 -0.00535 2.85707 D3 -1.45785 -0.00040 0.00341 -0.00538 -0.00195 -1.45980 D4 2.97034 -0.00079 -0.00346 -0.00442 -0.00787 2.96247 D5 -0.46556 -0.00008 0.00110 -0.00340 -0.00230 -0.46786 D6 1.49736 -0.00041 0.00372 -0.00265 0.00109 1.49846 D7 0.00220 -0.00025 -0.00569 0.00881 0.00313 0.00534 D8 -2.96666 -0.00022 -0.00451 0.00228 -0.00223 -2.96889 D9 2.96284 -0.00022 -0.00538 0.01168 0.00631 2.96915 D10 -0.00603 -0.00020 -0.00421 0.00515 0.00094 -0.00508 D11 -1.92901 -0.00079 0.01055 -0.00592 0.00460 -1.92441 D12 2.24377 -0.00063 0.01144 -0.01087 0.00051 2.24429 D13 0.24339 -0.00083 0.01285 -0.01024 0.00260 0.24599 D14 -2.94637 -0.00045 0.00086 -0.01531 -0.01445 -2.96082 D15 0.47091 -0.00004 -0.00045 -0.00439 -0.00485 0.46606 D16 0.01744 -0.00049 -0.00039 -0.00872 -0.00910 0.00834 D17 -2.84847 -0.00008 -0.00170 0.00220 0.00050 -2.84797 D18 2.80132 0.00128 0.00493 0.02458 0.02953 2.83085 D19 -0.01737 0.00022 -0.00426 0.00360 -0.00067 -0.01804 D20 -0.04495 -0.00046 0.00077 0.02570 0.02646 -0.01849 D21 -2.86364 -0.00152 -0.00843 0.00472 -0.00374 -2.86738 D22 1.94488 -0.00134 0.00169 -0.00684 -0.00511 1.93976 D23 -1.50291 -0.00013 0.01037 0.01397 0.02431 -1.47860 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.033807 0.001800 NO RMS Displacement 0.007704 0.001200 NO Predicted change in Energy=-8.865517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.157558 0.690132 0.521543 2 6 0 0.054325 1.416422 -0.623070 3 1 0 0.080312 1.186138 1.503261 4 1 0 -0.102866 2.503577 -0.590123 5 1 0 0.378809 1.028895 -1.600385 6 6 0 0.145695 -0.732194 0.512070 7 6 0 0.036734 -1.442799 -0.641307 8 1 0 0.065076 -1.240793 1.487084 9 1 0 -0.140119 -2.527320 -0.621511 10 1 0 0.370640 -1.050425 -1.613117 11 6 0 -1.924524 -0.672771 -1.274177 12 6 0 -1.911673 0.684910 -1.286200 13 1 0 -1.776622 -1.256716 -2.193716 14 1 0 -2.344557 -1.230531 -0.425039 15 1 0 -2.335813 1.267573 -0.456211 16 1 0 -1.735795 1.245198 -2.215605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359520 0.000000 3 H 1.102615 2.138922 0.000000 4 H 2.142943 1.098954 2.480212 0.000000 5 H 2.160161 1.100279 3.121930 1.851305 0.000000 6 C 1.422407 2.431757 2.160262 3.427364 2.760117 7 C 2.432326 2.859333 3.392990 3.949175 2.673222 8 H 2.160854 3.393177 2.427033 4.285241 3.844786 9 H 3.427416 3.948533 4.284042 5.031133 3.724801 10 H 2.762556 2.676860 3.846858 3.728492 2.079374 11 C 3.068742 2.950341 3.897316 3.724990 2.882259 12 C 2.747668 2.200000 3.464148 2.657791 2.337380 13 H 3.860557 3.600689 4.804516 4.417326 3.197177 14 H 3.293257 3.577738 3.929201 4.358439 3.728695 15 H 2.739771 2.400575 3.111885 2.555718 2.955550 16 H 3.374147 2.402086 4.139046 2.625294 2.212879 6 7 8 9 10 6 C 0.000000 7 C 1.359084 0.000000 8 H 1.102644 2.138143 0.000000 9 H 2.142235 1.099025 2.478595 0.000000 10 H 2.160623 1.099939 3.121034 1.850777 0.000000 11 C 2.734961 2.200000 3.450466 2.655075 2.350591 12 C 3.078103 2.956234 3.912412 3.728088 2.885691 13 H 3.360313 2.394340 4.115871 2.600847 2.233917 14 H 2.707003 2.400495 3.076142 2.565114 2.969219 15 H 3.330844 3.606849 3.979015 4.387438 3.746523 16 H 3.858795 3.584076 4.809698 4.395363 3.173318 11 12 13 14 15 11 C 0.000000 12 C 1.357795 0.000000 13 H 1.099281 2.147495 0.000000 14 H 1.099345 2.144271 1.857809 0.000000 15 H 2.145498 1.099214 3.115068 2.498313 0.000000 16 H 2.144880 1.099387 2.502343 3.115438 1.859029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231649 0.737500 -0.293364 2 6 0 -0.392510 1.439246 0.513911 3 1 0 -1.789673 1.249860 -1.094522 4 1 0 -0.259610 2.522556 0.385548 5 1 0 -0.022839 1.041580 1.470895 6 6 0 -1.260990 -0.684603 -0.291354 7 6 0 -0.456794 -1.419355 0.521369 8 1 0 -1.843555 -1.176565 -1.087855 9 1 0 -0.368356 -2.507394 0.394073 10 1 0 -0.073464 -1.037163 1.478894 11 6 0 1.473671 -0.710718 -0.260384 12 6 0 1.514086 0.646391 -0.245214 13 1 0 1.934892 -1.308032 0.538935 14 1 0 1.230019 -1.262685 -1.179364 15 1 0 1.321599 1.233822 -1.154139 16 1 0 1.996095 1.193261 0.577739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3250126 3.7835257 2.4108208 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9235538834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107484504568 A.U. after 12 cycles Convg = 0.3286D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000973210 0.000374002 -0.000447126 2 6 0.019612122 0.007119591 0.006558341 3 1 0.000170485 -0.000075954 -0.000215358 4 1 -0.000223500 -0.000262309 0.000027985 5 1 0.000242545 0.000033650 0.000216133 6 6 0.000362631 -0.000172180 0.000059081 7 6 0.019082103 -0.007802162 0.006143165 8 1 -0.000208875 0.000186300 -0.000179511 9 1 -0.000045412 0.000196606 0.000038943 10 1 -0.000174163 0.000225866 0.000039237 11 6 -0.019199580 0.007875614 -0.005589875 12 6 -0.018936454 -0.007982242 -0.006215371 13 1 0.000270534 0.000078811 -0.000163963 14 1 -0.000178936 -0.000003377 -0.000193242 15 1 0.000564294 -0.000003716 0.000045348 16 1 -0.000364585 0.000211499 -0.000123787 ------------------------------------------------------------------- Cartesian Forces: Max 0.019612122 RMS 0.006235969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019747434 RMS 0.003570044 Search for a local minimum. Step number 14 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.04D-04 DEPred=-8.87D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 6.97D-02 DXNew= 2.4000D+00 2.0910D-01 Trust test= 1.17D+00 RLast= 6.97D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00982 0.01551 0.02145 0.02463 0.02519 Eigenvalues --- 0.02708 0.03056 0.03783 0.04919 0.05571 Eigenvalues --- 0.06503 0.06978 0.08594 0.10534 0.12055 Eigenvalues --- 0.12565 0.15581 0.15715 0.15836 0.15916 Eigenvalues --- 0.16039 0.16115 0.16652 0.20054 0.22279 Eigenvalues --- 0.26128 0.32724 0.33078 0.33709 0.33870 Eigenvalues --- 0.33899 0.33944 0.33953 0.34368 0.35614 Eigenvalues --- 0.37283 0.46939 0.58102 0.65213 0.84559 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.58263226D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31578 -0.24027 -0.09275 0.01724 Iteration 1 RMS(Cart)= 0.00709909 RMS(Int)= 0.00003650 Iteration 2 RMS(Cart)= 0.00003209 RMS(Int)= 0.00002048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002048 Iteration 1 RMS(Cart)= 0.00000666 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56912 -0.00016 -0.00011 -0.00078 -0.00089 2.56823 R2 2.08364 -0.00024 0.00015 -0.00050 -0.00035 2.08328 R3 2.68796 0.00029 -0.00014 0.00058 0.00044 2.68840 R4 2.07672 -0.00023 -0.00024 -0.00046 -0.00071 2.07601 R5 2.07923 -0.00013 0.00031 -0.00022 0.00010 2.07932 R6 4.15740 0.01767 0.00000 0.00000 0.00000 4.15740 R7 4.53643 0.00262 -0.00832 -0.00337 -0.01168 4.52475 R8 2.56830 -0.00039 -0.00034 0.00026 -0.00008 2.56821 R9 2.08370 -0.00023 0.00026 -0.00051 -0.00025 2.08345 R10 2.07686 -0.00019 -0.00043 -0.00040 -0.00083 2.07602 R11 2.07858 -0.00001 0.00026 0.00011 0.00037 2.07895 R12 4.15740 0.01975 0.00000 0.00000 0.00000 4.15740 R13 4.53628 0.00180 -0.00454 0.00140 -0.00311 4.53317 R14 2.56586 -0.00089 -0.00038 -0.00080 -0.00117 2.56469 R15 2.07734 0.00013 0.00052 0.00024 0.00077 2.07811 R16 2.07746 -0.00081 -0.00094 -0.00042 -0.00137 2.07609 R17 2.07721 0.00038 -0.00046 -0.00050 -0.00094 2.07627 R18 2.07754 0.00015 0.00005 0.00031 0.00037 2.07791 A1 2.09899 -0.00088 0.00023 -0.00027 -0.00004 2.09895 A2 2.12699 0.00189 0.00038 0.00078 0.00115 2.12813 A3 2.04335 -0.00102 -0.00049 -0.00004 -0.00053 2.04283 A4 2.11077 -0.00076 0.00139 0.00009 0.00147 2.11224 A5 2.13801 0.00085 -0.00076 0.00015 -0.00060 2.13741 A6 1.55475 -0.00178 -0.00224 -0.00718 -0.00947 1.54529 A7 2.00120 0.00001 -0.00054 0.00047 -0.00009 2.00112 A8 1.48754 0.00088 0.00086 -0.00104 -0.00012 1.48743 A9 1.91084 0.00045 0.00159 0.00604 0.00762 1.91846 A10 2.12839 0.00086 0.00087 -0.00002 0.00084 2.12923 A11 2.04423 -0.00049 -0.00052 -0.00104 -0.00157 2.04266 A12 2.09831 -0.00042 -0.00004 -0.00003 -0.00008 2.09823 A13 2.11014 0.00007 0.00030 0.00104 0.00133 2.11147 A14 2.13997 -0.00018 -0.00162 -0.00018 -0.00181 2.13816 A15 2.00070 0.00016 0.00054 0.00114 0.00167 2.00237 A16 2.12055 -0.00058 -0.00201 -0.00162 -0.00364 2.11692 A17 2.11504 0.00115 0.00235 0.00217 0.00454 2.11958 A18 2.01308 -0.00022 -0.00026 0.00028 0.00002 2.01310 A19 2.11728 0.00227 0.00262 0.00054 0.00316 2.12045 A20 2.11600 -0.00070 0.00056 -0.00023 0.00029 2.11629 A21 2.01519 -0.00150 -0.00136 -0.00204 -0.00347 2.01173 A22 1.15513 0.00739 0.00358 0.00147 0.00504 1.16017 D1 0.00421 -0.00052 -0.00215 -0.00506 -0.00723 -0.00302 D2 2.85707 -0.00007 -0.00190 -0.00195 -0.00385 2.85322 D3 -1.45980 -0.00053 -0.00170 0.00050 -0.00123 -1.46103 D4 2.96247 -0.00065 -0.00140 -0.00198 -0.00341 2.95906 D5 -0.46786 -0.00021 -0.00115 0.00113 -0.00003 -0.46789 D6 1.49846 -0.00066 -0.00095 0.00358 0.00259 1.50105 D7 0.00534 -0.00042 0.00295 -0.00364 -0.00070 0.00463 D8 -2.96889 -0.00003 0.00092 0.00379 0.00470 -2.96419 D9 2.96915 -0.00055 0.00375 -0.00068 0.00304 2.97219 D10 -0.00508 -0.00016 0.00172 0.00674 0.00844 0.00336 D11 -1.92441 -0.00126 -0.00190 -0.00075 -0.00264 -1.92704 D12 2.24429 -0.00063 -0.00350 -0.00169 -0.00517 2.23911 D13 0.24599 -0.00098 -0.00331 -0.00224 -0.00558 0.24040 D14 -2.96082 0.00025 -0.00465 0.00724 0.00260 -2.95822 D15 0.46606 0.00001 -0.00132 -0.00156 -0.00287 0.46319 D16 0.00834 -0.00015 -0.00259 -0.00050 -0.00310 0.00523 D17 -2.84797 -0.00039 0.00074 -0.00931 -0.00858 -2.85655 D18 2.83085 0.00026 0.00814 0.00589 0.01404 2.84489 D19 -0.01804 0.00022 0.00130 0.01338 0.01467 -0.00337 D20 -0.01849 -0.00115 0.00780 0.00239 0.01019 -0.00830 D21 -2.86738 -0.00119 0.00097 0.00988 0.01081 -2.85657 D22 1.93976 -0.00155 -0.00184 0.00333 0.00144 1.94120 D23 -1.47860 -0.00143 0.00491 -0.00349 0.00137 -1.47723 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.020838 0.001800 NO RMS Displacement 0.007099 0.001200 NO Predicted change in Energy=-2.187232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155931 0.691894 0.518703 2 6 0 0.057058 1.417548 -0.626137 3 1 0 0.079386 1.188823 1.499798 4 1 0 -0.102585 2.504042 -0.595794 5 1 0 0.384733 1.028826 -1.601970 6 6 0 0.143225 -0.730672 0.511380 7 6 0 0.036889 -1.443932 -0.640550 8 1 0 0.054423 -1.236074 1.487195 9 1 0 -0.142936 -2.527506 -0.620137 10 1 0 0.371750 -1.051248 -1.612129 11 6 0 -1.924421 -0.674732 -1.274266 12 6 0 -1.910704 0.682362 -1.279906 13 1 0 -1.772186 -1.251298 -2.198230 14 1 0 -2.344076 -1.240112 -0.430938 15 1 0 -2.325547 1.264017 -0.445184 16 1 0 -1.743760 1.247358 -2.208338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359047 0.000000 3 H 1.102427 2.138320 0.000000 4 H 2.143085 1.098579 2.480810 0.000000 5 H 2.159428 1.100330 3.120866 1.850982 0.000000 6 C 1.422641 2.432327 2.159978 3.427773 2.760508 7 C 2.433063 2.861588 3.393272 3.950691 2.675791 8 H 2.159940 3.392328 2.425058 4.283919 3.844713 9 H 3.427946 3.950124 4.284233 5.031769 3.726919 10 H 2.761443 2.676969 3.845450 3.728005 2.080139 11 C 3.067615 2.953635 3.896602 3.726126 2.888198 12 C 2.739719 2.199999 3.455967 2.656280 2.343671 13 H 3.856858 3.597269 4.801866 4.411116 3.194806 14 H 3.299167 3.587019 3.937084 4.366939 3.737084 15 H 2.722891 2.394394 3.093915 2.549883 2.956194 16 H 3.369587 2.403179 4.132501 2.621643 2.223943 6 7 8 9 10 6 C 0.000000 7 C 1.359040 0.000000 8 H 1.102512 2.137946 0.000000 9 H 2.142623 1.098583 2.479435 0.000000 10 H 2.159695 1.100135 3.121003 1.851563 0.000000 11 C 2.732547 2.200000 3.443340 2.652233 2.351237 12 C 3.069852 2.953476 3.898585 3.723379 2.885372 13 H 3.358844 2.395042 4.113282 2.602602 2.231590 14 H 2.708165 2.398849 3.071164 2.556990 2.967590 15 H 3.314910 3.598925 3.955857 4.378361 3.741340 16 H 3.856187 3.587717 4.801861 4.397115 3.180321 11 12 13 14 15 11 C 0.000000 12 C 1.357175 0.000000 13 H 1.099688 2.145122 0.000000 14 H 1.098621 2.145802 1.857553 0.000000 15 H 2.146398 1.098716 3.115475 2.504239 0.000000 16 H 2.144659 1.099581 2.498838 3.115613 1.856735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244009 0.712058 -0.294241 2 6 0 -0.424376 1.432177 0.516091 3 1 0 -1.812364 1.212215 -1.095592 4 1 0 -0.311421 2.517293 0.387095 5 1 0 -0.050523 1.042518 1.474802 6 6 0 -1.243119 -0.710582 -0.292897 7 6 0 -0.426912 -1.429404 0.522022 8 1 0 -1.808240 -1.212840 -1.095335 9 1 0 -0.312785 -2.514471 0.393613 10 1 0 -0.053855 -1.037612 1.479949 11 6 0 1.489040 -0.680560 -0.257952 12 6 0 1.495099 0.676569 -0.248546 13 1 0 1.961943 -1.259434 0.548634 14 1 0 1.261787 -1.246324 -1.171864 15 1 0 1.280627 1.257793 -1.155937 16 1 0 1.970494 1.239316 0.567783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3191858 3.7925823 2.4144256 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9530185014 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107461081530 A.U. after 12 cycles Convg = 0.4315D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000332753 0.000099959 -0.000058796 2 6 0.019651084 0.006901817 0.006034530 3 1 -0.000033318 -0.000020377 -0.000073443 4 1 -0.000104961 -0.000008781 0.000121390 5 1 -0.000039513 0.000016594 0.000145509 6 6 0.000073717 -0.000179701 0.000057800 7 6 0.019085073 -0.007169943 0.006180572 8 1 0.000026615 0.000053403 -0.000078656 9 1 0.000070505 -0.000038785 0.000060730 10 1 -0.000091128 0.000004600 0.000091853 11 6 -0.018752181 0.007567728 -0.006440541 12 6 -0.019252007 -0.007180594 -0.006477928 13 1 -0.000051966 -0.000016590 -0.000040215 14 1 -0.000240284 0.000002382 0.000229368 15 1 -0.000014809 -0.000091509 0.000346641 16 1 0.000005925 0.000059794 -0.000098815 ------------------------------------------------------------------- Cartesian Forces: Max 0.019651084 RMS 0.006189941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020026086 RMS 0.003575683 Search for a local minimum. Step number 15 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.34D-05 DEPred=-2.19D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.4000D+00 1.1176D-01 Trust test= 1.07D+00 RLast= 3.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00910 0.01625 0.02120 0.02478 0.02580 Eigenvalues --- 0.02744 0.02895 0.03636 0.04947 0.05446 Eigenvalues --- 0.06481 0.07064 0.08433 0.10556 0.12225 Eigenvalues --- 0.13092 0.15605 0.15713 0.15835 0.15934 Eigenvalues --- 0.16079 0.16246 0.16781 0.20145 0.22111 Eigenvalues --- 0.26120 0.32668 0.33080 0.33822 0.33895 Eigenvalues --- 0.33945 0.33951 0.34125 0.34226 0.35816 Eigenvalues --- 0.37896 0.46975 0.58228 0.65676 0.83768 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.75423889D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04603 0.00713 -0.03420 -0.05979 0.04083 Iteration 1 RMS(Cart)= 0.00451458 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56823 0.00047 -0.00013 -0.00020 -0.00032 2.56790 R2 2.08328 -0.00007 -0.00002 -0.00010 -0.00013 2.08316 R3 2.68840 0.00017 0.00001 0.00008 0.00008 2.68849 R4 2.07601 0.00001 -0.00009 0.00006 -0.00003 2.07599 R5 2.07932 -0.00015 0.00002 -0.00042 -0.00040 2.07892 R6 4.15740 0.01750 0.00000 0.00000 0.00000 4.15740 R7 4.52475 0.00290 -0.00298 0.00576 0.00278 4.52753 R8 2.56821 -0.00054 -0.00011 -0.00007 -0.00019 2.56803 R9 2.08345 -0.00010 0.00000 -0.00019 -0.00019 2.08325 R10 2.07602 0.00003 -0.00013 0.00012 -0.00001 2.07601 R11 2.07895 -0.00011 0.00004 -0.00023 -0.00019 2.07876 R12 4.15740 0.02003 0.00000 0.00000 0.00000 4.15740 R13 4.53317 0.00184 -0.00003 -0.00319 -0.00321 4.52995 R14 2.56469 -0.00040 -0.00016 -0.00005 -0.00021 2.56448 R15 2.07811 0.00004 0.00014 -0.00003 0.00010 2.07821 R16 2.07609 -0.00048 -0.00014 0.00045 0.00030 2.07640 R17 2.07627 0.00088 -0.00008 0.00039 0.00031 2.07658 R18 2.07791 0.00012 0.00004 0.00027 0.00031 2.07822 A1 2.09895 -0.00088 0.00005 -0.00004 0.00001 2.09896 A2 2.12813 0.00192 0.00014 -0.00019 -0.00005 2.12809 A3 2.04283 -0.00105 -0.00011 0.00032 0.00021 2.04304 A4 2.11224 -0.00096 0.00026 -0.00075 -0.00050 2.11174 A5 2.13741 0.00099 -0.00013 0.00072 0.00059 2.13800 A6 1.54529 -0.00114 -0.00051 -0.00547 -0.00598 1.53931 A7 2.00112 0.00004 -0.00003 0.00074 0.00071 2.00182 A8 1.48743 0.00084 -0.00033 0.00101 0.00069 1.48811 A9 1.91846 -0.00011 0.00055 0.00204 0.00260 1.92106 A10 2.12923 0.00072 0.00014 -0.00072 -0.00058 2.12866 A11 2.04266 -0.00035 -0.00013 0.00029 0.00015 2.04282 A12 2.09823 -0.00041 0.00002 0.00044 0.00045 2.09868 A13 2.11147 -0.00007 0.00005 -0.00027 -0.00022 2.11125 A14 2.13816 0.00001 -0.00040 -0.00001 -0.00042 2.13774 A15 2.00237 0.00005 0.00022 0.00010 0.00032 2.00269 A16 2.11692 -0.00021 -0.00056 0.00053 -0.00001 2.11690 A17 2.11958 0.00074 0.00027 -0.00096 -0.00068 2.11890 A18 2.01310 -0.00021 -0.00004 0.00038 0.00035 2.01345 A19 2.12045 0.00213 0.00053 -0.00139 -0.00086 2.11959 A20 2.11629 -0.00075 0.00008 0.00093 0.00100 2.11729 A21 2.01173 -0.00126 -0.00038 0.00073 0.00034 2.01206 A22 1.16017 0.00717 0.00128 -0.00247 -0.00120 1.15897 D1 -0.00302 -0.00032 -0.00098 -0.00138 -0.00236 -0.00538 D2 2.85322 -0.00003 -0.00057 0.00177 0.00120 2.85442 D3 -1.46103 -0.00070 -0.00027 0.00070 0.00042 -1.46060 D4 2.95906 -0.00052 -0.00043 -0.00077 -0.00120 2.95786 D5 -0.46789 -0.00023 -0.00001 0.00238 0.00236 -0.46553 D6 1.50105 -0.00090 0.00029 0.00130 0.00159 1.50263 D7 0.00463 -0.00046 0.00001 -0.00179 -0.00178 0.00285 D8 -2.96419 -0.00017 -0.00014 -0.00188 -0.00202 -2.96621 D9 2.97219 -0.00065 0.00057 -0.00124 -0.00067 2.97151 D10 0.00336 -0.00036 0.00042 -0.00133 -0.00091 0.00245 D11 -1.92704 -0.00158 -0.00024 -0.00662 -0.00684 -1.93389 D12 2.23911 -0.00068 -0.00056 -0.00640 -0.00697 2.23215 D13 0.24040 -0.00101 -0.00047 -0.00770 -0.00817 0.23224 D14 -2.95822 0.00007 -0.00108 -0.00096 -0.00204 -2.96026 D15 0.46319 0.00009 -0.00053 -0.00017 -0.00069 0.46250 D16 0.00523 -0.00022 -0.00094 -0.00089 -0.00183 0.00340 D17 -2.85655 -0.00020 -0.00039 -0.00009 -0.00048 -2.85703 D18 2.84489 0.00012 0.00125 0.00223 0.00348 2.84837 D19 -0.00337 -0.00017 0.00045 0.00100 0.00145 -0.00193 D20 -0.00830 -0.00117 0.00250 0.00234 0.00484 -0.00347 D21 -2.85657 -0.00146 0.00170 0.00111 0.00281 -2.85376 D22 1.94120 -0.00182 -0.00093 0.00152 0.00058 1.94178 D23 -1.47723 -0.00150 -0.00011 0.00273 0.00262 -1.47461 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.014210 0.001800 NO RMS Displacement 0.004517 0.001200 NO Predicted change in Energy=-4.202628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155392 0.692712 0.517452 2 6 0 0.058800 1.416332 -0.628666 3 1 0 0.078234 1.191457 1.497502 4 1 0 -0.101794 2.502716 -0.599941 5 1 0 0.385957 1.025686 -1.603666 6 6 0 0.142402 -0.729906 0.512473 7 6 0 0.035984 -1.444324 -0.638615 8 1 0 0.053677 -1.233788 1.488966 9 1 0 -0.142215 -2.528132 -0.616790 10 1 0 0.370535 -1.052164 -1.610397 11 6 0 -1.923552 -0.674684 -1.277264 12 6 0 -1.911237 0.682324 -1.276881 13 1 0 -1.770490 -1.247002 -2.203794 14 1 0 -2.344198 -1.243669 -0.436650 15 1 0 -2.324258 1.259097 -0.437665 16 1 0 -1.746056 1.252642 -2.202565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358875 0.000000 3 H 1.102360 2.138116 0.000000 4 H 2.142621 1.098565 2.480137 0.000000 5 H 2.159438 1.100119 3.120804 1.851211 0.000000 6 C 1.422686 2.432186 2.160100 3.427381 2.760338 7 C 2.432627 2.860765 3.392952 3.949633 2.674837 8 H 2.159997 3.392275 2.425383 4.283592 3.844477 9 H 3.427669 3.949601 4.284177 5.031039 3.725925 10 H 2.760184 2.674780 3.844256 3.725760 2.077918 11 C 3.068027 2.953430 3.897301 3.724706 2.886456 12 C 2.736913 2.199999 3.451726 2.654460 2.345589 13 H 3.857032 3.594535 4.802442 4.406504 3.189911 14 H 3.302702 3.589830 3.941949 4.369261 3.737064 15 H 2.716929 2.395865 3.085679 2.551914 2.959613 16 H 3.365638 2.400304 4.125806 2.614323 2.226133 6 7 8 9 10 6 C 0.000000 7 C 1.358941 0.000000 8 H 1.102410 2.138046 0.000000 9 H 2.142396 1.098577 2.479498 0.000000 10 H 2.159275 1.100033 3.120807 1.851661 0.000000 11 C 2.733931 2.200000 3.445876 2.654178 2.348681 12 C 3.068161 2.953250 3.896445 3.724539 2.885509 13 H 3.362239 2.398347 4.118766 2.609819 2.230262 14 H 2.710714 2.397148 3.075370 2.555587 2.963803 15 H 3.308067 3.594386 3.947272 4.374529 3.738868 16 H 3.855930 3.590993 4.800914 4.402413 3.184768 11 12 13 14 15 11 C 0.000000 12 C 1.357063 0.000000 13 H 1.099742 2.145058 0.000000 14 H 1.098781 2.145436 1.857942 0.000000 15 H 2.145927 1.098880 3.115510 2.502846 0.000000 16 H 2.145290 1.099744 2.499763 3.115734 1.857211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243955 0.710811 -0.293992 2 6 0 -0.426343 1.430571 0.518411 3 1 0 -1.811946 1.211505 -1.095172 4 1 0 -0.313292 2.515673 0.389503 5 1 0 -0.052016 1.040034 1.476338 6 6 0 -1.242168 -0.711874 -0.293923 7 6 0 -0.425320 -1.430193 0.520631 8 1 0 -1.807025 -1.213873 -1.096570 9 1 0 -0.311684 -2.515365 0.392721 10 1 0 -0.052472 -1.037883 1.478311 11 6 0 1.491277 -0.678347 -0.254858 12 6 0 1.492443 0.678712 -0.251632 13 1 0 1.966148 -1.251848 0.554480 14 1 0 1.267343 -1.248531 -1.167033 15 1 0 1.272722 1.254303 -1.161553 16 1 0 1.966619 1.247907 0.561148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3198264 3.7934941 2.4154500 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9626781177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107455669639 A.U. after 11 cycles Convg = 0.5016D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150335 0.000006676 0.000082099 2 6 0.019400647 0.007066091 0.006059363 3 1 -0.000049373 -0.000014637 -0.000028016 4 1 0.000006361 0.000043880 0.000076305 5 1 0.000006354 0.000008277 0.000049846 6 6 0.000052585 -0.000098115 0.000103045 7 6 0.019192055 -0.007310893 0.006206976 8 1 0.000020267 0.000021961 -0.000040433 9 1 -0.000018686 -0.000024428 0.000013310 10 1 -0.000027232 -0.000040844 -0.000002241 11 6 -0.018951019 0.007468452 -0.006444444 12 6 -0.019215205 -0.006966054 -0.006462193 13 1 -0.000020584 -0.000017208 0.000043953 14 1 -0.000155909 -0.000009763 0.000149377 15 1 -0.000040811 -0.000088438 0.000205850 16 1 -0.000049116 -0.000044958 -0.000012797 ------------------------------------------------------------------- Cartesian Forces: Max 0.019400647 RMS 0.006190515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020019811 RMS 0.003580265 Search for a local minimum. Step number 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -5.41D-06 DEPred=-4.20D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 2.4000D+00 5.3323D-02 Trust test= 1.29D+00 RLast= 1.78D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00874 0.01658 0.01922 0.02465 0.02503 Eigenvalues --- 0.02674 0.02760 0.03695 0.04946 0.05469 Eigenvalues --- 0.06450 0.07064 0.08632 0.10609 0.12100 Eigenvalues --- 0.12529 0.15543 0.15696 0.15827 0.15933 Eigenvalues --- 0.16019 0.16166 0.16607 0.20177 0.21282 Eigenvalues --- 0.26214 0.32465 0.33079 0.33699 0.33895 Eigenvalues --- 0.33917 0.33953 0.34023 0.34469 0.35711 Eigenvalues --- 0.37730 0.46979 0.58190 0.65762 0.85146 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.62378985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61261 -0.55739 -0.15825 0.07511 0.02792 Iteration 1 RMS(Cart)= 0.00225409 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56790 0.00069 -0.00023 0.00026 0.00003 2.56794 R2 2.08316 -0.00003 -0.00016 -0.00001 -0.00017 2.08299 R3 2.68849 0.00029 0.00011 -0.00012 -0.00001 2.68848 R4 2.07599 0.00004 0.00002 0.00013 0.00015 2.07613 R5 2.07892 -0.00005 -0.00035 0.00003 -0.00032 2.07860 R6 4.15740 0.01756 0.00000 0.00000 0.00000 4.15740 R7 4.52753 0.00292 0.00340 -0.00031 0.00308 4.53061 R8 2.56803 -0.00032 -0.00002 -0.00009 -0.00010 2.56792 R9 2.08325 -0.00005 -0.00023 -0.00003 -0.00026 2.08299 R10 2.07601 0.00003 0.00008 -0.00003 0.00006 2.07607 R11 2.07876 -0.00002 -0.00019 0.00006 -0.00013 2.07863 R12 4.15740 0.02002 0.00000 0.00000 0.00000 4.15740 R13 4.52995 0.00189 -0.00003 0.00009 0.00005 4.53000 R14 2.56448 -0.00028 -0.00007 0.00021 0.00013 2.56461 R15 2.07821 -0.00003 -0.00007 -0.00008 -0.00014 2.07807 R16 2.07640 -0.00058 0.00045 0.00003 0.00048 2.07688 R17 2.07658 0.00080 0.00028 0.00014 0.00041 2.07700 R18 2.07822 -0.00002 0.00019 -0.00029 -0.00009 2.07812 A1 2.09896 -0.00087 -0.00007 0.00003 -0.00005 2.09891 A2 2.12809 0.00190 -0.00008 0.00009 0.00001 2.12810 A3 2.04304 -0.00105 0.00026 -0.00013 0.00012 2.04316 A4 2.11174 -0.00085 -0.00070 -0.00023 -0.00094 2.11080 A5 2.13800 0.00090 0.00059 0.00004 0.00063 2.13863 A6 1.53931 -0.00109 -0.00333 -0.00087 -0.00418 1.53512 A7 2.00182 0.00000 0.00064 0.00008 0.00072 2.00255 A8 1.48811 0.00089 -0.00011 0.00054 0.00041 1.48853 A9 1.92106 -0.00012 0.00148 0.00079 0.00228 1.92334 A10 2.12866 0.00084 -0.00062 -0.00004 -0.00065 2.12800 A11 2.04282 -0.00041 0.00019 0.00006 0.00025 2.04306 A12 2.09868 -0.00047 0.00030 0.00001 0.00031 2.09899 A13 2.11125 -0.00005 -0.00019 -0.00021 -0.00039 2.11085 A14 2.13774 0.00007 0.00018 0.00031 0.00049 2.13823 A15 2.00269 -0.00002 0.00013 -0.00019 -0.00006 2.00263 A16 2.11690 -0.00019 0.00047 0.00029 0.00076 2.11767 A17 2.11890 0.00083 -0.00103 -0.00014 -0.00118 2.11773 A18 2.01345 -0.00029 0.00031 -0.00016 0.00015 2.01360 A19 2.11959 0.00205 -0.00119 -0.00031 -0.00150 2.11809 A20 2.11729 -0.00075 0.00044 0.00009 0.00055 2.11784 A21 2.01206 -0.00119 0.00047 0.00032 0.00081 2.01287 A22 1.15897 0.00720 -0.00147 0.00014 -0.00133 1.15763 D1 -0.00538 -0.00023 -0.00127 0.00091 -0.00035 -0.00573 D2 2.85442 -0.00002 0.00114 0.00041 0.00155 2.85597 D3 -1.46060 -0.00069 0.00082 0.00078 0.00161 -1.45899 D4 2.95786 -0.00046 -0.00054 0.00081 0.00029 2.95815 D5 -0.46553 -0.00026 0.00188 0.00031 0.00219 -0.46334 D6 1.50263 -0.00093 0.00156 0.00068 0.00225 1.50489 D7 0.00285 -0.00039 -0.00229 -0.00031 -0.00259 0.00026 D8 -2.96621 -0.00009 -0.00146 -0.00056 -0.00202 -2.96823 D9 2.97151 -0.00061 -0.00161 -0.00039 -0.00198 2.96953 D10 0.00245 -0.00031 -0.00078 -0.00064 -0.00141 0.00104 D11 -1.93389 -0.00141 -0.00349 -0.00057 -0.00406 -1.93794 D12 2.23215 -0.00061 -0.00316 -0.00039 -0.00356 2.22858 D13 0.23224 -0.00092 -0.00393 -0.00073 -0.00466 0.22758 D14 -2.96026 0.00016 0.00034 0.00010 0.00044 -2.95982 D15 0.46250 0.00014 -0.00020 0.00050 0.00030 0.46280 D16 0.00340 -0.00013 -0.00053 0.00036 -0.00017 0.00323 D17 -2.85703 -0.00016 -0.00106 0.00076 -0.00030 -2.85733 D18 2.84837 0.00016 0.00019 0.00100 0.00118 2.84954 D19 -0.00193 -0.00012 0.00110 0.00054 0.00165 -0.00028 D20 -0.00347 -0.00126 0.00114 0.00111 0.00224 -0.00122 D21 -2.85376 -0.00153 0.00206 0.00065 0.00272 -2.85104 D22 1.94178 -0.00190 0.00093 -0.00066 0.00028 1.94207 D23 -1.47461 -0.00161 0.00007 -0.00026 -0.00018 -1.47479 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-1.562568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154442 0.692947 0.516671 2 6 0 0.060266 1.415584 -0.630289 3 1 0 0.075198 1.192541 1.496023 4 1 0 -0.100755 2.501990 -0.601811 5 1 0 0.387944 1.024221 -1.604634 6 6 0 0.142261 -0.729677 0.512846 7 6 0 0.036072 -1.444304 -0.638069 8 1 0 0.053406 -1.232993 1.489465 9 1 0 -0.141981 -2.528155 -0.615620 10 1 0 0.370381 -1.052716 -1.610088 11 6 0 -1.922860 -0.674459 -1.278320 12 6 0 -1.911189 0.682621 -1.275372 13 1 0 -1.769773 -1.245628 -2.205463 14 1 0 -2.344378 -1.244253 -0.438357 15 1 0 -2.323833 1.256308 -0.433572 16 1 0 -1.748019 1.255268 -2.199916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358893 0.000000 3 H 1.102273 2.138031 0.000000 4 H 2.142140 1.098643 2.479219 0.000000 5 H 2.159676 1.099948 3.120932 1.851562 0.000000 6 C 1.422682 2.432206 2.160106 3.427126 2.760479 7 C 2.432134 2.860001 3.392467 3.948832 2.674262 8 H 2.160042 3.392398 2.425640 4.283375 3.844526 9 H 3.427163 3.948949 4.283664 5.030333 3.725365 10 H 2.759904 2.673702 3.843987 3.724852 2.077018 11 C 3.067079 2.953136 3.895498 3.723917 2.886487 12 C 2.734658 2.200000 3.447664 2.653574 2.347576 13 H 3.856253 3.593364 4.800999 4.404766 3.188880 14 H 3.302866 3.590805 3.941337 4.369771 3.737882 15 H 2.713334 2.397497 3.079408 2.553840 2.962935 16 H 3.363839 2.399860 4.121654 2.611846 2.229368 6 7 8 9 10 6 C 0.000000 7 C 1.358887 0.000000 8 H 1.102273 2.138072 0.000000 9 H 2.142137 1.098608 2.479315 0.000000 10 H 2.159454 1.099966 3.120930 1.851594 0.000000 11 C 2.734237 2.200000 3.446480 2.654598 2.347786 12 C 3.067404 2.953268 3.895322 3.724842 2.885998 13 H 3.363225 2.399432 4.120271 2.611931 2.229786 14 H 2.711632 2.397175 3.076685 2.555460 2.963031 15 H 3.304764 3.592252 3.942835 4.372159 3.738257 16 H 3.856455 3.593054 4.800845 4.404956 3.187837 11 12 13 14 15 11 C 0.000000 12 C 1.357133 0.000000 13 H 1.099666 2.145510 0.000000 14 H 1.099036 2.145016 1.858181 0.000000 15 H 2.145283 1.099099 3.115488 2.500650 0.000000 16 H 2.145636 1.099695 2.500996 3.115500 1.857831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241465 0.713004 -0.294540 2 6 0 -0.424126 1.430606 0.520074 3 1 0 -1.806430 1.215307 -1.096731 4 1 0 -0.308772 2.515512 0.390889 5 1 0 -0.051446 1.038929 1.477980 6 6 0 -1.243393 -0.709676 -0.294555 7 6 0 -0.428170 -1.429392 0.520302 8 1 0 -1.808911 -1.210332 -1.097388 9 1 0 -0.316818 -2.514814 0.392240 10 1 0 -0.054514 -1.038087 1.478000 11 6 0 1.490379 -0.680663 -0.253374 12 6 0 1.492630 0.676468 -0.252790 13 1 0 1.964541 -1.253643 0.556644 14 1 0 1.266745 -1.251473 -1.165539 15 1 0 1.272044 1.249171 -1.164586 16 1 0 1.968429 1.247350 0.557790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197147 3.7945366 2.4166532 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9693628858 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107453796009 A.U. after 11 cycles Convg = 0.2194D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031266 -0.000014388 0.000053028 2 6 0.019147311 0.007165061 0.006227634 3 1 -0.000032423 0.000007788 0.000022965 4 1 0.000055900 0.000022041 -0.000001147 5 1 0.000021321 -0.000001306 -0.000007566 6 6 -0.000014096 0.000038953 0.000057435 7 6 0.019138198 -0.007495829 0.006186493 8 1 0.000018917 -0.000017164 0.000022268 9 1 -0.000016717 -0.000024956 -0.000012307 10 1 0.000014107 -0.000024431 -0.000019702 11 6 -0.019085270 0.007458587 -0.006294817 12 6 -0.019258067 -0.007018451 -0.006355077 13 1 -0.000004481 0.000000112 0.000029469 14 1 -0.000038147 -0.000003550 0.000027677 15 1 0.000022902 -0.000055212 0.000044887 16 1 -0.000000723 -0.000037257 0.000018759 ------------------------------------------------------------------- Cartesian Forces: Max 0.019258067 RMS 0.006187221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020037687 RMS 0.003576941 Search for a local minimum. Step number 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -1.87D-06 DEPred=-1.56D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 1.19D-02 DXNew= 2.4000D+00 3.5812D-02 Trust test= 1.20D+00 RLast= 1.19D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00860 0.01603 0.01714 0.02477 0.02497 Eigenvalues --- 0.02725 0.02887 0.03733 0.04896 0.05551 Eigenvalues --- 0.06497 0.07091 0.08817 0.10604 0.11380 Eigenvalues --- 0.12387 0.15097 0.15671 0.15847 0.15930 Eigenvalues --- 0.15955 0.16123 0.16667 0.20177 0.20531 Eigenvalues --- 0.26439 0.32499 0.33079 0.33607 0.33898 Eigenvalues --- 0.33934 0.33954 0.34050 0.34478 0.35610 Eigenvalues --- 0.38424 0.46981 0.58242 0.65623 0.87195 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.55721455D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25034 -0.31381 0.05204 0.01648 -0.00505 Iteration 1 RMS(Cart)= 0.00054081 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56794 0.00069 0.00004 0.00001 0.00005 2.56799 R2 2.08299 0.00003 -0.00003 0.00006 0.00003 2.08302 R3 2.68848 0.00036 -0.00002 0.00004 0.00002 2.68850 R4 2.07613 0.00001 0.00004 -0.00001 0.00003 2.07616 R5 2.07860 0.00001 -0.00005 0.00002 -0.00003 2.07857 R6 4.15740 0.01751 0.00000 0.00000 0.00000 4.15740 R7 4.53061 0.00289 0.00054 -0.00047 0.00007 4.53069 R8 2.56792 -0.00016 -0.00002 0.00015 0.00014 2.56806 R9 2.08299 0.00003 -0.00005 0.00008 0.00003 2.08302 R10 2.07607 0.00003 0.00002 0.00007 0.00009 2.07616 R11 2.07863 0.00001 -0.00002 0.00002 0.00000 2.07863 R12 4.15740 0.02004 0.00000 0.00000 0.00000 4.15740 R13 4.53000 0.00186 0.00031 -0.00029 0.00002 4.53002 R14 2.56461 -0.00029 0.00006 0.00000 0.00005 2.56466 R15 2.07807 -0.00003 -0.00004 -0.00005 -0.00009 2.07797 R16 2.07688 -0.00071 0.00011 -0.00001 0.00010 2.07698 R17 2.07700 0.00071 0.00008 -0.00004 0.00005 2.07704 R18 2.07812 -0.00004 -0.00005 -0.00006 -0.00011 2.07802 A1 2.09891 -0.00085 -0.00001 0.00002 0.00001 2.09892 A2 2.12810 0.00186 0.00000 -0.00012 -0.00013 2.12797 A3 2.04316 -0.00103 0.00002 0.00005 0.00007 2.04323 A4 2.11080 -0.00073 -0.00020 0.00006 -0.00015 2.11065 A5 2.13863 0.00082 0.00012 -0.00011 0.00000 2.13863 A6 1.53512 -0.00097 -0.00057 -0.00033 -0.00091 1.53422 A7 2.00255 -0.00005 0.00014 -0.00007 0.00006 2.00261 A8 1.48853 0.00090 0.00003 0.00061 0.00064 1.48916 A9 1.92334 -0.00019 0.00034 0.00027 0.00061 1.92395 A10 2.12800 0.00095 -0.00013 0.00005 -0.00008 2.12792 A11 2.04306 -0.00046 0.00006 0.00002 0.00009 2.04315 A12 2.09899 -0.00053 0.00005 -0.00003 0.00003 2.09902 A13 2.11085 0.00000 -0.00010 0.00007 -0.00003 2.11083 A14 2.13823 0.00003 0.00015 0.00008 0.00022 2.13845 A15 2.00263 -0.00003 -0.00004 -0.00012 -0.00016 2.00246 A16 2.11767 -0.00027 0.00021 0.00001 0.00023 2.11789 A17 2.11773 0.00094 -0.00028 0.00000 -0.00028 2.11745 A18 2.01360 -0.00031 0.00001 -0.00002 0.00000 2.01360 A19 2.11809 0.00211 -0.00031 -0.00019 -0.00050 2.11759 A20 2.11784 -0.00076 0.00008 0.00005 0.00013 2.11796 A21 2.01287 -0.00123 0.00020 0.00025 0.00045 2.01332 A22 1.15763 0.00719 -0.00024 0.00021 -0.00003 1.15760 D1 -0.00573 -0.00018 0.00009 0.00072 0.00081 -0.00493 D2 2.85597 -0.00003 0.00033 0.00014 0.00046 2.85643 D3 -1.45899 -0.00073 0.00038 0.00021 0.00059 -1.45840 D4 2.95815 -0.00044 0.00015 0.00036 0.00051 2.95866 D5 -0.46334 -0.00029 0.00039 -0.00022 0.00017 -0.46317 D6 1.50489 -0.00099 0.00044 -0.00014 0.00030 1.50519 D7 0.00026 -0.00034 -0.00051 0.00018 -0.00033 -0.00007 D8 -2.96823 -0.00006 -0.00044 -0.00009 -0.00053 -2.96876 D9 2.96953 -0.00059 -0.00046 -0.00017 -0.00062 2.96891 D10 0.00104 -0.00031 -0.00039 -0.00044 -0.00083 0.00022 D11 -1.93794 -0.00132 -0.00053 -0.00063 -0.00116 -1.93910 D12 2.22858 -0.00061 -0.00039 -0.00067 -0.00106 2.22752 D13 0.22758 -0.00087 -0.00057 -0.00084 -0.00141 0.22617 D14 -2.95982 0.00015 0.00014 0.00014 0.00028 -2.95954 D15 0.46280 0.00015 0.00013 0.00005 0.00017 0.46297 D16 0.00323 -0.00012 0.00006 0.00043 0.00049 0.00373 D17 -2.85733 -0.00012 0.00006 0.00033 0.00039 -2.85694 D18 2.84954 0.00020 0.00006 0.00047 0.00053 2.85008 D19 -0.00028 -0.00012 0.00015 -0.00001 0.00014 -0.00014 D20 -0.00122 -0.00126 0.00027 0.00050 0.00077 -0.00045 D21 -2.85104 -0.00158 0.00036 0.00002 0.00038 -2.85066 D22 1.94207 -0.00189 -0.00001 -0.00011 -0.00011 1.94195 D23 -1.47479 -0.00155 -0.00010 0.00032 0.00021 -1.47458 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001940 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-1.469400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154246 0.693112 0.516594 2 6 0 0.060445 1.415479 -0.630598 3 1 0 0.074303 1.192892 1.495813 4 1 0 -0.100209 2.501959 -0.602275 5 1 0 0.388382 1.023862 -1.604733 6 6 0 0.142175 -0.729523 0.512928 7 6 0 0.036096 -1.444228 -0.638033 8 1 0 0.053507 -1.232827 1.489586 9 1 0 -0.142148 -2.528094 -0.615533 10 1 0 0.370507 -1.052915 -1.610125 11 6 0 -1.922770 -0.674468 -1.278590 12 6 0 -1.911241 0.682640 -1.275116 13 1 0 -1.769768 -1.245447 -2.205806 14 1 0 -2.344413 -1.244397 -0.438710 15 1 0 -2.323534 1.255496 -0.432545 16 1 0 -1.748398 1.255755 -2.199360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358919 0.000000 3 H 1.102289 2.138074 0.000000 4 H 2.142089 1.098659 2.479130 0.000000 5 H 2.159687 1.099930 3.120994 1.851598 0.000000 6 C 1.422691 2.432152 2.160173 3.427084 2.760338 7 C 2.432149 2.859821 3.392516 3.948703 2.673965 8 H 2.160117 3.392455 2.425817 4.283473 3.844425 9 H 3.427205 3.948802 4.283733 5.030245 3.725100 10 H 2.760130 2.673683 3.844248 3.724844 2.076861 11 C 3.067076 2.953119 3.895208 3.724087 2.886541 12 C 2.734331 2.200000 3.446852 2.653765 2.348051 13 H 3.856334 3.593257 4.800842 4.404747 3.188835 14 H 3.303005 3.590975 3.941186 4.370171 3.738018 15 H 2.712293 2.397536 3.077679 2.554536 2.963473 16 H 3.363485 2.399675 4.120740 2.611558 2.230064 6 7 8 9 10 6 C 0.000000 7 C 1.358959 0.000000 8 H 1.102288 2.138166 0.000000 9 H 2.142224 1.098655 2.479419 0.000000 10 H 2.159647 1.099963 3.121068 1.851535 0.000000 11 C 2.734331 2.200000 3.446771 2.654465 2.347819 12 C 3.067217 2.953230 3.895231 3.724721 2.886305 13 H 3.363514 2.399703 4.120730 2.612144 2.229951 14 H 2.711795 2.397183 3.077090 2.555213 2.963051 15 H 3.303625 3.591461 3.941657 4.371210 3.738090 16 H 3.856437 3.593338 4.800857 4.405231 3.188560 11 12 13 14 15 11 C 0.000000 12 C 1.357162 0.000000 13 H 1.099617 2.145629 0.000000 14 H 1.099091 2.144921 1.858184 0.000000 15 H 2.145033 1.099125 3.115418 2.499988 0.000000 16 H 2.145690 1.099639 2.501302 3.115427 1.858069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241798 0.712236 -0.294650 2 6 0 -0.425125 1.430170 0.520383 3 1 0 -1.806495 1.214301 -1.097202 4 1 0 -0.310732 2.515234 0.391541 5 1 0 -0.052507 1.038523 1.478306 6 6 0 -1.242888 -0.710454 -0.294698 7 6 0 -0.427209 -1.429650 0.520283 8 1 0 -1.808203 -1.211515 -1.097439 9 1 0 -0.314960 -2.515009 0.392074 10 1 0 -0.053878 -1.038338 1.478103 11 6 0 1.490953 -0.679634 -0.253106 12 6 0 1.491997 0.677528 -0.253034 13 1 0 1.965634 -1.252073 0.556924 14 1 0 1.267888 -1.250752 -1.165283 15 1 0 1.270235 1.249234 -1.165200 16 1 0 1.967437 1.249229 0.557103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196514 3.7945972 2.4168546 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9697364596 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.107453598382 A.U. after 10 cycles Convg = 0.5980D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019026 -0.000036439 0.000031536 2 6 0.019158000 0.007182481 0.006269911 3 1 -0.000011338 -0.000001169 0.000011207 4 1 0.000039115 0.000011360 -0.000014409 5 1 0.000011766 -0.000001430 -0.000016530 6 6 -0.000006068 0.000010322 -0.000005073 7 6 0.019108828 -0.007499339 0.006250840 8 1 0.000006192 -0.000009601 0.000005128 9 1 -0.000001928 0.000001500 -0.000002607 10 1 0.000011822 -0.000008097 -0.000005817 11 6 -0.019101880 0.007467183 -0.006247641 12 6 -0.019234122 -0.007071884 -0.006299622 13 1 0.000003089 -0.000002642 0.000007094 14 1 -0.000016101 -0.000002404 0.000003415 15 1 0.000014360 -0.000023932 0.000005013 16 1 -0.000000761 -0.000015910 0.000007554 ------------------------------------------------------------------- Cartesian Forces: Max 0.019234122 RMS 0.006187552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020039512 RMS 0.003574536 Search for a local minimum. Step number 18 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -1.98D-07 DEPred=-1.47D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.40D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00873 0.01504 0.01656 0.02479 0.02522 Eigenvalues --- 0.02736 0.02806 0.03754 0.04784 0.05598 Eigenvalues --- 0.05875 0.07141 0.08037 0.10592 0.12241 Eigenvalues --- 0.12354 0.14704 0.15641 0.15839 0.15937 Eigenvalues --- 0.16030 0.16140 0.16622 0.19823 0.20398 Eigenvalues --- 0.26480 0.32525 0.33080 0.33658 0.33889 Eigenvalues --- 0.33927 0.33998 0.34206 0.34324 0.35552 Eigenvalues --- 0.38013 0.47025 0.58586 0.65944 0.83011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.54797872D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50302 -0.50180 -0.05603 0.05728 -0.00246 Iteration 1 RMS(Cart)= 0.00021544 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56799 0.00067 0.00004 0.00007 0.00011 2.56809 R2 2.08302 0.00001 0.00002 0.00000 0.00002 2.08305 R3 2.68850 0.00034 0.00001 -0.00004 -0.00003 2.68846 R4 2.07616 0.00001 0.00001 0.00000 0.00002 2.07618 R5 2.07857 0.00002 0.00000 0.00004 0.00004 2.07861 R6 4.15740 0.01749 0.00000 0.00000 0.00000 4.15740 R7 4.53069 0.00290 -0.00014 -0.00006 -0.00020 4.53048 R8 2.56806 -0.00025 0.00008 -0.00009 -0.00001 2.56805 R9 2.08302 0.00001 0.00002 -0.00001 0.00002 2.08304 R10 2.07616 0.00000 0.00004 -0.00003 0.00001 2.07617 R11 2.07863 0.00001 0.00001 -0.00001 0.00000 2.07863 R12 4.15740 0.02004 0.00000 0.00000 0.00000 4.15740 R13 4.53002 0.00184 0.00018 0.00005 0.00023 4.53025 R14 2.56466 -0.00030 0.00004 0.00005 0.00009 2.56475 R15 2.07797 0.00000 -0.00005 0.00002 -0.00003 2.07795 R16 2.07698 -0.00073 0.00003 0.00000 0.00003 2.07701 R17 2.07704 0.00070 0.00001 -0.00001 -0.00001 2.07703 R18 2.07802 -0.00001 -0.00007 0.00000 -0.00006 2.07795 A1 2.09892 -0.00085 0.00000 0.00002 0.00003 2.09895 A2 2.12797 0.00187 -0.00006 0.00004 -0.00002 2.12795 A3 2.04323 -0.00104 0.00002 -0.00005 -0.00003 2.04320 A4 2.11065 -0.00071 -0.00004 0.00010 0.00006 2.11071 A5 2.13863 0.00081 -0.00003 -0.00005 -0.00008 2.13855 A6 1.53422 -0.00093 -0.00016 -0.00012 -0.00028 1.53394 A7 2.00261 -0.00006 -0.00001 -0.00010 -0.00011 2.00250 A8 1.48916 0.00089 0.00028 0.00028 0.00056 1.48972 A9 1.92395 -0.00021 0.00019 0.00006 0.00025 1.92420 A10 2.12792 0.00096 -0.00001 0.00000 -0.00001 2.12791 A11 2.04315 -0.00046 0.00003 0.00005 0.00008 2.04323 A12 2.09902 -0.00053 -0.00001 -0.00004 -0.00005 2.09897 A13 2.11083 0.00000 0.00000 -0.00003 -0.00003 2.11079 A14 2.13845 0.00001 0.00013 -0.00003 0.00010 2.13855 A15 2.00246 -0.00001 -0.00010 0.00001 -0.00009 2.00238 A16 2.11789 -0.00029 0.00011 -0.00001 0.00009 2.11798 A17 2.11745 0.00096 -0.00009 0.00003 -0.00007 2.11738 A18 2.01360 -0.00031 -0.00002 -0.00001 -0.00003 2.01357 A19 2.11759 0.00214 -0.00020 -0.00001 -0.00021 2.11738 A20 2.11796 -0.00076 0.00001 -0.00002 0.00000 2.11796 A21 2.01332 -0.00125 0.00020 0.00004 0.00024 2.01356 A22 1.15760 0.00717 0.00006 0.00003 0.00009 1.15769 D1 -0.00493 -0.00020 0.00052 0.00023 0.00075 -0.00418 D2 2.85643 -0.00004 0.00016 0.00001 0.00017 2.85661 D3 -1.45840 -0.00074 0.00027 -0.00001 0.00027 -1.45813 D4 2.95866 -0.00045 0.00032 0.00028 0.00060 2.95926 D5 -0.46317 -0.00029 -0.00004 0.00007 0.00003 -0.46314 D6 1.50519 -0.00100 0.00007 0.00004 0.00012 1.50530 D7 -0.00007 -0.00034 -0.00007 -0.00004 -0.00011 -0.00018 D8 -2.96876 -0.00006 -0.00015 -0.00009 -0.00024 -2.96901 D9 2.96891 -0.00058 -0.00027 0.00002 -0.00025 2.96866 D10 0.00022 -0.00030 -0.00035 -0.00003 -0.00038 -0.00016 D11 -1.93910 -0.00129 -0.00022 -0.00002 -0.00024 -1.93934 D12 2.22752 -0.00061 -0.00017 -0.00011 -0.00028 2.22725 D13 0.22617 -0.00086 -0.00028 -0.00011 -0.00039 0.22578 D14 -2.95954 0.00014 0.00026 -0.00018 0.00008 -2.95947 D15 0.46297 0.00015 0.00012 0.00007 0.00019 0.46316 D16 0.00373 -0.00014 0.00034 -0.00011 0.00023 0.00396 D17 -2.85694 -0.00013 0.00020 0.00014 0.00034 -2.85660 D18 2.85008 0.00020 0.00011 0.00014 0.00025 2.85033 D19 -0.00014 -0.00012 0.00003 0.00008 0.00011 -0.00003 D20 -0.00045 -0.00126 0.00015 0.00013 0.00028 -0.00017 D21 -2.85066 -0.00158 0.00007 0.00007 0.00014 -2.85052 D22 1.94195 -0.00188 -0.00009 0.00001 -0.00007 1.94188 D23 -1.47458 -0.00154 -0.00003 0.00006 0.00003 -1.47454 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.626145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3589 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4227 -DE/DX = 0.0003 ! ! R4 R(2,4) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0999 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2 -DE/DX = 0.0175 ! ! R7 R(2,15) 2.3975 -DE/DX = 0.0029 ! ! R8 R(6,7) 1.359 -DE/DX = -0.0003 ! ! R9 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1 -DE/DX = 0.0 ! ! R12 R(7,11) 2.2 -DE/DX = 0.02 ! ! R13 R(7,14) 2.3972 -DE/DX = 0.0018 ! ! R14 R(11,12) 1.3572 -DE/DX = -0.0003 ! ! R15 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0991 -DE/DX = -0.0007 ! ! R17 R(12,15) 1.0991 -DE/DX = 0.0007 ! ! R18 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.2595 -DE/DX = -0.0009 ! ! A2 A(2,1,6) 121.9239 -DE/DX = 0.0019 ! ! A3 A(3,1,6) 117.0687 -DE/DX = -0.001 ! ! A4 A(1,2,4) 120.9315 -DE/DX = -0.0007 ! ! A5 A(1,2,5) 122.5345 -DE/DX = 0.0008 ! ! A6 A(1,2,15) 87.9041 -DE/DX = -0.0009 ! ! A7 A(4,2,5) 114.7411 -DE/DX = -0.0001 ! ! A8 A(4,2,15) 85.3228 -DE/DX = 0.0009 ! ! A9 A(5,2,15) 110.2343 -DE/DX = -0.0002 ! ! A10 A(1,6,7) 121.9207 -DE/DX = 0.001 ! ! A11 A(1,6,8) 117.0638 -DE/DX = -0.0005 ! ! A12 A(7,6,8) 120.265 -DE/DX = -0.0005 ! ! A13 A(6,7,9) 120.9414 -DE/DX = 0.0 ! ! A14 A(6,7,10) 122.5243 -DE/DX = 0.0 ! ! A15 A(9,7,10) 114.7327 -DE/DX = 0.0 ! ! A16 A(12,11,13) 121.3463 -DE/DX = -0.0003 ! ! A17 A(12,11,14) 121.3207 -DE/DX = 0.001 ! ! A18 A(13,11,14) 115.3708 -DE/DX = -0.0003 ! ! A19 A(11,12,15) 121.3287 -DE/DX = 0.0021 ! ! A20 A(11,12,16) 121.3504 -DE/DX = -0.0008 ! ! A21 A(15,12,16) 115.3549 -DE/DX = -0.0013 ! ! A22 A(2,15,12) 66.3257 -DE/DX = 0.0072 ! ! D1 D(3,1,2,4) -0.2822 -DE/DX = -0.0002 ! ! D2 D(3,1,2,5) 163.6614 -DE/DX = 0.0 ! ! D3 D(3,1,2,15) -83.5601 -DE/DX = -0.0007 ! ! D4 D(6,1,2,4) 169.5187 -DE/DX = -0.0005 ! ! D5 D(6,1,2,5) -26.5377 -DE/DX = -0.0003 ! ! D6 D(6,1,2,15) 86.2408 -DE/DX = -0.001 ! ! D7 D(2,1,6,7) -0.0039 -DE/DX = -0.0003 ! ! D8 D(2,1,6,8) -170.0976 -DE/DX = -0.0001 ! ! D9 D(3,1,6,7) 170.106 -DE/DX = -0.0006 ! ! D10 D(3,1,6,8) 0.0124 -DE/DX = -0.0003 ! ! D11 D(1,2,15,12) -111.1024 -DE/DX = -0.0013 ! ! D12 D(4,2,15,12) 127.6277 -DE/DX = -0.0006 ! ! D13 D(5,2,15,12) 12.9585 -DE/DX = -0.0009 ! ! D14 D(1,6,7,9) -169.5694 -DE/DX = 0.0001 ! ! D15 D(1,6,7,10) 26.5262 -DE/DX = 0.0001 ! ! D16 D(8,6,7,9) 0.2136 -DE/DX = -0.0001 ! ! D17 D(8,6,7,10) -163.6908 -DE/DX = -0.0001 ! ! D18 D(13,11,12,15) 163.2973 -DE/DX = 0.0002 ! ! D19 D(13,11,12,16) -0.0077 -DE/DX = -0.0001 ! ! D20 D(14,11,12,15) -0.026 -DE/DX = -0.0013 ! ! D21 D(14,11,12,16) -163.331 -DE/DX = -0.0016 ! ! D22 D(11,12,15,2) 111.2657 -DE/DX = -0.0019 ! ! D23 D(16,12,15,2) -84.487 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154246 0.693112 0.516594 2 6 0 0.060445 1.415479 -0.630598 3 1 0 0.074303 1.192892 1.495813 4 1 0 -0.100209 2.501959 -0.602275 5 1 0 0.388382 1.023862 -1.604733 6 6 0 0.142175 -0.729523 0.512928 7 6 0 0.036096 -1.444228 -0.638033 8 1 0 0.053507 -1.232827 1.489586 9 1 0 -0.142148 -2.528094 -0.615533 10 1 0 0.370507 -1.052915 -1.610125 11 6 0 -1.922770 -0.674468 -1.278590 12 6 0 -1.911241 0.682640 -1.275116 13 1 0 -1.769768 -1.245447 -2.205806 14 1 0 -2.344413 -1.244397 -0.438710 15 1 0 -2.323534 1.255496 -0.432545 16 1 0 -1.748398 1.255755 -2.199360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358919 0.000000 3 H 1.102289 2.138074 0.000000 4 H 2.142089 1.098659 2.479130 0.000000 5 H 2.159687 1.099930 3.120994 1.851598 0.000000 6 C 1.422691 2.432152 2.160173 3.427084 2.760338 7 C 2.432149 2.859821 3.392516 3.948703 2.673965 8 H 2.160117 3.392455 2.425817 4.283473 3.844425 9 H 3.427205 3.948802 4.283733 5.030245 3.725100 10 H 2.760130 2.673683 3.844248 3.724844 2.076861 11 C 3.067076 2.953119 3.895208 3.724087 2.886541 12 C 2.734331 2.200000 3.446852 2.653765 2.348051 13 H 3.856334 3.593257 4.800842 4.404747 3.188835 14 H 3.303005 3.590975 3.941186 4.370171 3.738018 15 H 2.712293 2.397536 3.077679 2.554536 2.963473 16 H 3.363485 2.399675 4.120740 2.611558 2.230064 6 7 8 9 10 6 C 0.000000 7 C 1.358959 0.000000 8 H 1.102288 2.138166 0.000000 9 H 2.142224 1.098655 2.479419 0.000000 10 H 2.159647 1.099963 3.121068 1.851535 0.000000 11 C 2.734331 2.200000 3.446771 2.654465 2.347819 12 C 3.067217 2.953230 3.895231 3.724721 2.886305 13 H 3.363514 2.399703 4.120730 2.612144 2.229951 14 H 2.711795 2.397183 3.077090 2.555213 2.963051 15 H 3.303625 3.591461 3.941657 4.371210 3.738090 16 H 3.856437 3.593338 4.800857 4.405231 3.188560 11 12 13 14 15 11 C 0.000000 12 C 1.357162 0.000000 13 H 1.099617 2.145629 0.000000 14 H 1.099091 2.144921 1.858184 0.000000 15 H 2.145033 1.099125 3.115418 2.499988 0.000000 16 H 2.145690 1.099639 2.501302 3.115427 1.858069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241798 0.712236 -0.294650 2 6 0 -0.425125 1.430170 0.520383 3 1 0 -1.806495 1.214301 -1.097202 4 1 0 -0.310732 2.515234 0.391541 5 1 0 -0.052507 1.038523 1.478306 6 6 0 -1.242888 -0.710454 -0.294698 7 6 0 -0.427209 -1.429650 0.520283 8 1 0 -1.808203 -1.211515 -1.097439 9 1 0 -0.314960 -2.515009 0.392074 10 1 0 -0.053878 -1.038338 1.478103 11 6 0 1.490953 -0.679634 -0.253106 12 6 0 1.491997 0.677528 -0.253034 13 1 0 1.965634 -1.252073 0.556924 14 1 0 1.267888 -1.250752 -1.165283 15 1 0 1.270235 1.249234 -1.165200 16 1 0 1.967437 1.249229 0.557103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3196514 3.7945972 2.4168546 ********************************************************************** 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) Virtual (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 -- -1.36490 -1.17903 -1.11581 -0.88813 -0.80713 Alpha occ. eigenvalues -- -0.68737 -0.62040 -0.58472 -0.53732 -0.51325 Alpha occ. eigenvalues -- -0.50276 -0.46202 -0.45513 -0.43831 -0.42431 Alpha occ. eigenvalues -- -0.33280 -0.32735 Alpha virt. eigenvalues -- 0.02105 0.04184 0.10182 0.15066 0.15442 Alpha virt. eigenvalues -- 0.15581 0.16172 0.16756 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20778 0.20782 0.21365 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160006 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.176960 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878437 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.894289 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159971 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176996 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.894275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221274 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893262 0.000000 0.000000 0.000000 14 H 0.000000 0.888829 0.000000 0.000000 15 H 0.000000 0.000000 0.888843 0.000000 16 H 0.000000 0.000000 0.000000 0.893286 Mulliken atomic charges: 1 1 C -0.160006 2 C -0.176960 3 H 0.121563 4 H 0.105711 5 H 0.113106 6 C -0.159971 7 C -0.176996 8 H 0.121565 9 H 0.105725 10 H 0.113083 11 C -0.221274 12 C -0.221325 13 H 0.106738 14 H 0.111171 15 H 0.111157 16 H 0.106714 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038443 2 C 0.041857 6 C -0.038406 7 C 0.041811 11 C -0.003365 12 C -0.003454 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3907 Y= -0.0002 Z= 0.1419 Tot= 0.4157 N-N= 1.419697364596D+02 E-N=-2.398433782297D+02 KE=-2.139967085723D+01 1|1|UNPC-CHWS-280|FOpt|RAM1|ZDO|C6H10|LKR09|13-Dec-2011|0||# opt=modre dundant am1 geom=connectivity||D-A TS optimisation||0,1|C,0.1542456192 ,0.6931124413,0.516594421|C,0.0604449883,1.4154790715,-0.6305975928|H, 0.0743032399,1.1928922715,1.495813308|H,-0.1002088118,2.5019591942,-0. 6022754503|H,0.3883822606,1.0238623486,-1.6047333491|C,0.1421753237,-0 .7295225029,0.5129282973|C,0.0360964991,-1.4442283245,-0.6380328915|H, 0.0535069234,-1.2328273116,1.4895858506|H,-0.1421484011,-2.5280937625, -0.6155328708|H,0.3705072269,-1.0529149378,-1.6101249275|C,-1.92276956 21,-0.6744683294,-1.2785900191|C,-1.911240526,0.682640373,-1.275115671 2|H,-1.7697680798,-1.2454473647,-2.2058064801|H,-2.3444132153,-1.24439 69562,-0.4387100331|H,-2.3235343657,1.2554957948,-0.4325448558|H,-1.74 83982593,1.2557551447,-2.1993604258||Version=IA32W-G09RevB.01|State=1- A|HF=0.1074536|RMSD=5.980e-009|RMSF=6.188e-003|Dipole=-0.0817034,0.001 0914,-0.1416725|PG=C01 [X(C6H10)]||@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 17:42:34 2011.