Entering Link 1 = C:\G09W\l1.exe PID= 3396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Anti 2opt2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; -------------------------- Anti 2 6-31G* optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.8702 -0.45418 0.16909 H -1.89026 -1.53091 0.16536 C -0.54387 0.16975 0.5274 H -0.64951 1.24674 0.60256 H -0.21005 -0.19759 1.49283 C 0.54387 -0.16975 -0.5274 H 0.64951 -1.24674 -0.60256 H 0.21005 0.19759 -1.49283 C 1.8702 0.45418 -0.16909 H 1.89026 1.53091 -0.16536 C -2.95624 0.21895 -0.14653 H -2.97488 1.29341 -0.15382 H -3.87296 -0.27455 -0.40775 C 2.95624 -0.21895 0.14653 H 3.87296 0.27455 0.40775 H 2.97488 -1.29341 0.15382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 estimate D2E/DX2 ! ! R2 R(1,3) 1.5089 estimate D2E/DX2 ! ! R3 R(1,11) 1.3161 estimate D2E/DX2 ! ! R4 R(3,4) 1.0848 estimate D2E/DX2 ! ! R5 R(3,5) 1.0856 estimate D2E/DX2 ! ! R6 R(3,6) 1.5528 estimate D2E/DX2 ! ! R7 R(6,7) 1.0848 estimate D2E/DX2 ! ! R8 R(6,8) 1.0856 estimate D2E/DX2 ! ! R9 R(6,9) 1.5089 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.3161 estimate D2E/DX2 ! ! R12 R(11,12) 1.0746 estimate D2E/DX2 ! ! R13 R(11,13) 1.0734 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5066 estimate D2E/DX2 ! ! A2 A(2,1,11) 119.6796 estimate D2E/DX2 ! ! A3 A(3,1,11) 124.8058 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.9612 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.9726 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.3487 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.715 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4122 estimate D2E/DX2 ! ! A9 A(5,3,6) 108.3445 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4122 estimate D2E/DX2 ! ! A11 A(3,6,8) 108.3445 estimate D2E/DX2 ! ! A12 A(3,6,9) 111.3487 estimate D2E/DX2 ! ! A13 A(7,6,8) 107.715 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.9612 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.9726 estimate D2E/DX2 ! ! A16 A(6,9,10) 115.5066 estimate D2E/DX2 ! ! A17 A(6,9,14) 124.8058 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6796 estimate D2E/DX2 ! ! A19 A(1,11,12) 121.8227 estimate D2E/DX2 ! ! A20 A(1,11,13) 121.8674 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.3096 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8674 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3096 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.2691 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -55.8155 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 64.2899 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 6.7722 estimate D2E/DX2 ! ! D5 D(11,1,3,5) 125.2257 estimate D2E/DX2 ! ! D6 D(11,1,3,6) -114.6688 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9897 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.1898 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -1.092 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 179.1082 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -58.2398 estimate D2E/DX2 ! ! D12 D(1,3,6,8) 58.9375 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -62.8228 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 58.2398 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 62.8228 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 180.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -58.9375 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -64.2899 estimate D2E/DX2 ! ! D21 D(3,6,9,14) 114.6688 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 174.2691 estimate D2E/DX2 ! ! D23 D(7,6,9,14) -6.7722 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 55.8155 estimate D2E/DX2 ! ! D25 D(8,6,9,14) -125.2257 estimate D2E/DX2 ! ! D26 D(6,9,14,15) -179.1082 estimate D2E/DX2 ! ! D27 D(6,9,14,16) 1.092 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -0.1898 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -179.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 -0.454176 0.169086 2 1 0 -1.890260 -1.530907 0.165355 3 6 0 -0.543872 0.169748 0.527397 4 1 0 -0.649510 1.246741 0.602560 5 1 0 -0.210047 -0.197588 1.492832 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602560 8 1 0 0.210047 0.197588 -1.492832 9 6 0 1.870200 0.454176 -0.169086 10 1 0 1.890260 1.530907 -0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076924 0.000000 3 C 1.508911 2.199105 0.000000 4 H 2.138014 3.073424 1.084769 0.000000 5 H 2.138749 2.522509 1.085560 1.752655 0.000000 6 C 2.528583 2.873614 1.552751 2.169655 2.156500 7 H 2.751824 2.668497 2.169655 3.058957 2.496042 8 H 2.741203 3.185682 2.156500 2.496042 3.040860 9 C 3.863943 4.265380 2.528583 2.751824 2.741203 10 H 4.265380 4.876106 2.873614 2.668497 3.185682 11 C 1.316131 2.072581 2.505221 2.634105 3.225307 12 H 2.092521 3.042209 2.763418 2.445740 3.546668 13 H 2.091900 2.416189 3.486362 3.704818 4.127354 14 C 4.832224 5.020974 3.542168 3.918886 3.440694 15 H 5.794125 6.044264 4.419694 4.629884 4.251031 16 H 4.917251 4.870948 3.829100 4.448588 3.624574 6 7 8 9 10 6 C 0.000000 7 H 1.084769 0.000000 8 H 1.085560 1.752655 0.000000 9 C 1.508911 2.138014 2.138749 0.000000 10 H 2.199105 3.073424 2.522509 1.076924 0.000000 11 C 3.542168 3.918886 3.440694 4.832224 5.020974 12 H 3.829100 4.448588 3.624574 4.917251 4.870948 13 H 4.419694 4.629884 4.251031 5.794125 6.044264 14 C 2.505221 2.634105 3.225307 1.316131 2.072581 15 H 3.486362 3.704818 4.127354 2.091900 2.416189 16 H 2.763418 2.445740 3.546668 2.092521 3.042209 11 12 13 14 15 11 C 0.000000 12 H 1.074645 0.000000 13 H 1.073381 1.824698 0.000000 14 C 5.935919 6.128268 6.851884 0.000000 15 H 6.851884 6.945959 7.808060 1.073381 0.000000 16 H 6.128268 6.495071 6.945959 1.074645 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870200 -0.454176 0.169086 2 1 0 -1.890260 -1.530907 0.165355 3 6 0 -0.543872 0.169748 0.527397 4 1 0 -0.649510 1.246741 0.602560 5 1 0 -0.210047 -0.197588 1.492832 6 6 0 0.543872 -0.169748 -0.527397 7 1 0 0.649510 -1.246741 -0.602560 8 1 0 0.210047 0.197588 -1.492832 9 6 0 1.870200 0.454176 -0.169086 10 1 0 1.890260 1.530907 -0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 3.872959 0.274552 0.407748 16 1 0 2.974881 -1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053307 1.3639171 1.3466845 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977145700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609546973 A.U. after 13 cycles Convg = 0.2464D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18343 -10.18324 -10.18230 -10.18230 -10.17029 Alpha occ. eigenvalues -- -10.17029 -0.81017 -0.77125 -0.71179 -0.63158 Alpha occ. eigenvalues -- -0.55833 -0.54967 -0.47883 -0.46004 -0.44103 Alpha occ. eigenvalues -- -0.40208 -0.40158 -0.38038 -0.35149 -0.34130 Alpha occ. eigenvalues -- -0.32613 -0.26174 -0.24779 Alpha virt. eigenvalues -- 0.02333 0.03337 0.11079 0.11818 0.13258 Alpha virt. eigenvalues -- 0.15105 0.15612 0.16311 0.19169 0.19232 Alpha virt. eigenvalues -- 0.19683 0.20900 0.24102 0.29672 0.31578 Alpha virt. eigenvalues -- 0.37757 0.38181 0.48662 0.50988 0.53037 Alpha virt. eigenvalues -- 0.53216 0.54912 0.58120 0.60414 0.60608 Alpha virt. eigenvalues -- 0.65290 0.67155 0.68470 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88791 0.90952 0.91332 0.94481 Alpha virt. eigenvalues -- 0.94559 0.96766 0.97902 1.00197 1.11373 Alpha virt. eigenvalues -- 1.18441 1.19749 1.31240 1.32493 1.34804 Alpha virt. eigenvalues -- 1.37441 1.47136 1.49152 1.60034 1.61919 Alpha virt. eigenvalues -- 1.68260 1.71868 1.75977 1.84561 1.91066 Alpha virt. eigenvalues -- 1.92667 1.95285 2.00604 2.00715 2.02947 Alpha virt. eigenvalues -- 2.10832 2.14557 2.21392 2.25221 2.26409 Alpha virt. eigenvalues -- 2.37023 2.38052 2.43405 2.47895 2.51597 Alpha virt. eigenvalues -- 2.61165 2.64068 2.79178 2.80635 2.87305 Alpha virt. eigenvalues -- 2.94869 4.11925 4.14381 4.19010 4.33367 Alpha virt. eigenvalues -- 4.40022 4.51780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.758324 0.368938 0.389218 -0.037343 -0.031323 -0.043179 2 H 0.368938 0.610586 -0.057386 0.005550 -0.002378 -0.001888 3 C 0.389218 -0.057386 5.051629 0.369321 0.364679 0.355126 4 H -0.037343 0.005550 0.369321 0.594866 -0.035778 -0.038300 5 H -0.031323 -0.002378 0.364679 -0.035778 0.592129 -0.043136 6 C -0.043179 -0.001888 0.355126 -0.038300 -0.043136 5.051629 7 H -0.002162 0.003953 -0.038300 0.005537 -0.004714 0.369321 8 H 0.000363 -0.000183 -0.043136 -0.004714 0.006384 0.364679 9 C 0.004245 0.000007 -0.043179 -0.002162 0.000363 0.389218 10 H 0.000007 0.000006 -0.001888 0.003953 -0.000183 -0.057386 11 C 0.696107 -0.049094 -0.032575 -0.007222 0.001487 -0.002432 12 H -0.035490 0.006652 -0.013615 0.007242 0.000174 0.000234 13 H -0.024943 -0.008986 0.005339 0.000047 -0.000224 -0.000113 14 C -0.000024 0.000001 -0.002432 0.000078 0.002029 -0.032575 15 H 0.000002 0.000000 -0.000113 0.000005 -0.000066 0.005339 16 H -0.000013 0.000000 0.000234 0.000025 0.000101 -0.013615 7 8 9 10 11 12 1 C -0.002162 0.000363 0.004245 0.000007 0.696107 -0.035490 2 H 0.003953 -0.000183 0.000007 0.000006 -0.049094 0.006652 3 C -0.038300 -0.043136 -0.043179 -0.001888 -0.032575 -0.013615 4 H 0.005537 -0.004714 -0.002162 0.003953 -0.007222 0.007242 5 H -0.004714 0.006384 0.000363 -0.000183 0.001487 0.000174 6 C 0.369321 0.364679 0.389218 -0.057386 -0.002432 0.000234 7 H 0.594866 -0.035778 -0.037343 0.005550 0.000078 0.000025 8 H -0.035778 0.592129 -0.031323 -0.002378 0.002029 0.000101 9 C -0.037343 -0.031323 4.758324 0.368938 -0.000024 -0.000013 10 H 0.005550 -0.002378 0.368938 0.610586 0.000001 0.000000 11 C 0.000078 0.002029 -0.000024 0.000001 4.993751 0.370518 12 H 0.000025 0.000101 -0.000013 0.000000 0.370518 0.575951 13 H 0.000005 -0.000066 0.000002 0.000000 0.366701 -0.045748 14 C -0.007222 0.001487 0.696107 -0.049094 -0.000002 0.000000 15 H 0.000047 -0.000224 -0.024943 -0.008986 0.000000 0.000000 16 H 0.007242 0.000174 -0.035490 0.006652 0.000000 0.000000 13 14 15 16 1 C -0.024943 -0.000024 0.000002 -0.000013 2 H -0.008986 0.000001 0.000000 0.000000 3 C 0.005339 -0.002432 -0.000113 0.000234 4 H 0.000047 0.000078 0.000005 0.000025 5 H -0.000224 0.002029 -0.000066 0.000101 6 C -0.000113 -0.032575 0.005339 -0.013615 7 H 0.000005 -0.007222 0.000047 0.007242 8 H -0.000066 0.001487 -0.000224 0.000174 9 C 0.000002 0.696107 -0.024943 -0.035490 10 H 0.000000 -0.049094 -0.008986 0.006652 11 C 0.366701 -0.000002 0.000000 0.000000 12 H -0.045748 0.000000 0.000000 0.000000 13 H 0.570552 0.000000 0.000000 0.000000 14 C 0.000000 4.993751 0.366701 0.370518 15 H 0.000000 0.366701 0.570552 -0.045748 16 H 0.000000 0.370518 -0.045748 0.575951 Mulliken atomic charges: 1 1 C -0.042728 2 H 0.124223 3 C -0.302923 4 H 0.138894 5 H 0.150457 6 C -0.302923 7 H 0.138894 8 H 0.150457 9 C -0.042728 10 H 0.124223 11 C -0.339323 12 H 0.133969 13 H 0.137432 14 C -0.339323 15 H 0.137432 16 H 0.133969 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.081495 3 C -0.013573 6 C -0.013573 9 C 0.081495 11 C -0.067922 14 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4335 YY= -35.6269 ZZ= -40.3330 XY= 0.1192 XZ= 1.2060 YZ= -0.2611 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3024 YY= 2.5042 ZZ= -2.2019 XY= 0.1192 XZ= 1.2060 YZ= -0.2611 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1014.9047 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= 6.2960 XXXZ= 27.8049 YYYX= -0.9405 YYYZ= -0.2305 ZZZX= -0.1013 ZZZY= -1.1442 XXYY= -182.6308 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= 1.1649 YYXZ= 0.2582 ZZXY= 0.1614 N-N= 2.130977145700D+02 E-N=-9.683961038983D+02 KE= 2.325014274157D+02 Symmetry AG KE= 1.178149147201D+02 Symmetry AU KE= 1.146865126956D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019034388 0.001574234 0.007180237 2 1 -0.000419664 -0.010247969 -0.000314359 3 6 -0.003641607 -0.008507520 -0.012490018 4 1 -0.000975816 0.008109079 0.001376135 5 1 0.002843572 -0.002113225 0.007755067 6 6 0.003641607 0.008507520 0.012490018 7 1 0.000975816 -0.008109079 -0.001376135 8 1 -0.002843572 0.002113225 -0.007755067 9 6 -0.019034388 -0.001574234 -0.007180237 10 1 0.000419664 0.010247969 0.000314359 11 6 -0.010378016 0.004741737 -0.002938002 12 1 -0.000128232 0.010017857 0.000021951 13 1 -0.008663107 -0.004420026 -0.002541521 14 6 0.010378016 -0.004741737 0.002938002 15 1 0.008663107 0.004420026 0.002541521 16 1 0.000128232 -0.010017857 -0.000021951 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034388 RMS 0.007201887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416458 RMS 0.005336284 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27419 0.31460 0.31460 Eigenvalues --- 0.35331 0.35331 0.35424 0.35424 0.36369 Eigenvalues --- 0.36369 0.36649 0.36649 0.36806 0.36806 Eigenvalues --- 0.62905 0.62905 RFO step: Lambda=-4.27043509D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358294 RMS(Int)= 0.00008668 Iteration 2 RMS(Cart)= 0.00008921 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001698 ClnCor: largest displacement from symmetrization is 1.52D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R2 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R3 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R4 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R5 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R6 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R7 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R8 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R9 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R10 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R11 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R12 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R13 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R14 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R15 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 A1 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A2 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A3 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A4 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A5 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A6 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A7 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A8 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A9 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A10 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A11 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A12 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A13 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A14 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A15 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A16 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A17 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A18 2.08880 -0.00109 0.00000 -0.00536 -0.00536 2.08344 A19 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A20 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A21 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A22 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A23 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A24 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 D1 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 D2 -0.97416 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D3 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D4 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D5 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D6 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D7 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 D8 0.00331 -0.00003 0.00000 -0.00021 -0.00021 0.00310 D9 -0.01906 -0.00009 0.00000 -0.00329 -0.00329 -0.02235 D10 3.12603 -0.00010 0.00000 -0.00336 -0.00335 3.12267 D11 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D12 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.09646 -0.00083 0.00000 -0.01309 -0.01311 -1.10957 D16 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 D17 1.09646 0.00083 0.00000 0.01309 0.01311 1.10957 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D20 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D21 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D22 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D23 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D24 0.97416 0.00062 0.00000 0.01843 0.01843 0.99260 D25 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D26 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D27 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D28 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00310 D29 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 Item Value Threshold Converged? Maximum Force 0.022416 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.078270 0.001800 NO RMS Displacement 0.023548 0.001200 NO Predicted change in Energy=-2.162189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879408 -0.452447 0.167889 2 1 0 -1.898223 -1.543923 0.159063 3 6 0 -0.551266 0.168976 0.520069 4 1 0 -0.661034 1.257639 0.597674 5 1 0 -0.216486 -0.193709 1.501010 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.661034 -1.257639 -0.597674 8 1 0 0.216486 0.193709 -1.501010 9 6 0 1.879408 0.452447 -0.167889 10 1 0 1.898223 1.543923 -0.159063 11 6 0 -2.986686 0.224019 -0.145455 12 1 0 -3.011224 1.312681 -0.148680 13 1 0 -3.914378 -0.279236 -0.408398 14 6 0 2.986686 -0.224019 0.145455 15 1 0 3.914378 0.279236 0.408398 16 1 0 3.011224 -1.312681 0.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091674 0.000000 3 C 1.508031 2.208765 0.000000 4 H 2.143255 3.093827 1.096931 0.000000 5 H 2.146966 2.540106 1.098118 1.766366 0.000000 6 C 2.542011 2.889930 1.552957 2.180425 2.162132 7 H 2.772773 2.684103 2.180425 3.082750 2.511268 8 H 2.755997 3.201126 2.162132 2.511268 3.057725 9 C 3.880758 4.285194 2.542011 2.772773 2.755997 10 H 4.285194 4.903978 2.889930 2.684103 3.201126 11 C 1.334861 2.098356 2.525317 2.651277 3.249515 12 H 2.120589 3.081178 2.794043 2.466468 3.577883 13 H 2.122077 2.446696 3.517594 3.736096 4.162638 14 C 4.871504 5.060106 3.579369 3.963039 3.478328 15 H 5.844755 6.096918 4.468400 4.682680 4.299014 16 H 4.965748 4.914901 3.876154 4.504844 3.674100 6 7 8 9 10 6 C 0.000000 7 H 1.096931 0.000000 8 H 1.098118 1.766366 0.000000 9 C 1.508031 2.143255 2.146966 0.000000 10 H 2.208765 3.093827 2.540106 1.091674 0.000000 11 C 3.579369 3.963039 3.478328 4.871504 5.060106 12 H 3.876154 4.504844 3.674100 4.965748 4.914901 13 H 4.468400 4.682680 4.299014 5.844755 6.096918 14 C 2.525317 2.651277 3.249515 1.334861 2.098356 15 H 3.517594 3.736096 4.162638 2.122077 2.446696 16 H 2.794043 2.466468 3.577883 2.120589 3.081178 11 12 13 14 15 11 C 0.000000 12 H 1.088943 0.000000 13 H 1.087665 1.848605 0.000000 14 C 5.997211 6.198620 6.923474 0.000000 15 H 6.923474 7.024408 7.891037 1.087665 0.000000 16 H 6.198620 6.576536 7.024408 1.088943 1.848605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879408 -0.452447 0.167889 2 1 0 -1.898223 -1.543923 0.159063 3 6 0 -0.551266 0.168976 0.520069 4 1 0 -0.661034 1.257639 0.597674 5 1 0 -0.216486 -0.193709 1.501010 6 6 0 0.551266 -0.168976 -0.520069 7 1 0 0.661034 -1.257639 -0.597674 8 1 0 0.216486 0.193709 -1.501010 9 6 0 1.879408 0.452447 -0.167889 10 1 0 1.898223 1.543923 -0.159063 11 6 0 -2.986686 0.224019 -0.145455 12 1 0 -3.011224 1.312681 -0.148680 13 1 0 -3.914378 -0.279236 -0.408398 14 6 0 2.986686 -0.224019 0.145455 15 1 0 3.914378 0.279236 0.408398 16 1 0 3.011224 -1.312681 0.148680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635599 1.3408387 1.3227247 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4188835867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611612480 A.U. after 11 cycles Convg = 0.1952D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000956107 0.001787437 0.000346618 2 1 -0.000668371 0.000003606 -0.000371678 3 6 -0.001053404 -0.001717944 -0.002956329 4 1 0.000188470 0.000443061 0.000374502 5 1 -0.000041372 0.000276927 0.000764858 6 6 0.001053404 0.001717944 0.002956329 7 1 -0.000188470 -0.000443061 -0.000374502 8 1 0.000041372 -0.000276927 -0.000764858 9 6 -0.000956107 -0.001787437 -0.000346618 10 1 0.000668371 -0.000003606 0.000371678 11 6 0.000548993 -0.000960065 0.000245146 12 1 0.000348231 -0.000287407 0.000044734 13 1 0.000530901 -0.000032425 0.000320314 14 6 -0.000548993 0.000960065 -0.000245146 15 1 -0.000530901 0.000032425 -0.000320314 16 1 -0.000348231 0.000287407 -0.000044734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956329 RMS 0.000924776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975023 RMS 0.000581614 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-03 DEPred=-2.16D-03 R= 9.55D-01 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3640D-01 Trust test= 9.55D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00648 0.01713 0.01714 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04088 Eigenvalues --- 0.04089 0.05360 0.05418 0.09243 0.09253 Eigenvalues --- 0.12787 0.12804 0.15912 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21839 0.21956 Eigenvalues --- 0.22001 0.22006 0.27327 0.30854 0.31460 Eigenvalues --- 0.34862 0.35331 0.35392 0.35424 0.36369 Eigenvalues --- 0.36372 0.36649 0.36699 0.36806 0.37728 Eigenvalues --- 0.62905 0.67106 RFO step: Lambda=-9.79872280D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874285 RMS(Int)= 0.00003333 Iteration 2 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 ClnCor: largest displacement from symmetrization is 1.83D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R2 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R3 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R4 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R5 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R6 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R7 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R8 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R9 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R10 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R11 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R12 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R13 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R14 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R15 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 A1 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A2 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A3 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A4 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A5 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A6 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A7 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A8 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A9 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A10 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A11 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A12 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A13 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A14 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A15 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A16 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A17 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A18 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A19 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A20 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A21 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A22 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A24 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 D1 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 D2 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D3 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D4 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D5 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D6 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D7 3.14127 0.00001 0.00000 -0.00038 -0.00037 3.14090 D8 0.00310 0.00010 0.00000 0.00245 0.00246 0.00556 D9 -0.02235 0.00008 0.00006 0.00305 0.00311 -0.01924 D10 3.12267 0.00017 0.00006 0.00588 0.00594 3.12861 D11 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D12 1.02249 -0.00005 0.00011 -0.00154 -0.00143 1.02107 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.10957 -0.00027 0.00024 -0.00560 -0.00536 -1.11493 D16 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 D17 1.10957 0.00027 -0.00024 0.00560 0.00536 1.11493 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02249 0.00005 -0.00011 0.00154 0.00143 -1.02107 D20 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D21 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D22 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D23 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D24 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D25 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D26 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D27 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D28 -0.00310 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D29 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.025129 0.001800 NO RMS Displacement 0.008744 0.001200 NO Predicted change in Energy=-5.058645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878208 -0.450488 0.161599 2 1 0 -1.899099 -1.542160 0.145765 3 6 0 -0.553898 0.171349 0.514322 4 1 0 -0.662808 1.261303 0.587591 5 1 0 -0.225566 -0.183402 1.501559 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.662808 -1.261303 -0.587591 8 1 0 0.225566 0.183402 -1.501559 9 6 0 1.878208 0.450488 -0.161599 10 1 0 1.899099 1.542160 -0.145765 11 6 0 -2.987730 0.223907 -0.142818 12 1 0 -3.013660 1.312404 -0.139450 13 1 0 -3.914947 -0.281393 -0.401664 14 6 0 2.987730 -0.223907 0.142818 15 1 0 3.914947 0.281393 0.401664 16 1 0 3.013660 -1.312404 0.139450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091987 0.000000 3 C 1.504955 2.209415 0.000000 4 H 2.142171 3.095647 1.097829 0.000000 5 H 2.144307 2.546589 1.099221 1.764565 0.000000 6 C 2.539671 2.886526 1.550085 2.178779 2.161362 7 H 2.770463 2.679563 2.178779 3.082507 2.513091 8 H 2.755680 3.194596 2.161362 2.513091 3.058886 9 C 3.876451 4.281724 2.539671 2.770463 2.755680 10 H 4.281724 4.901462 2.886526 2.679563 3.194596 11 C 1.333611 2.094610 2.521533 2.648575 3.240282 12 H 2.118413 3.077683 2.789239 2.461241 3.564241 13 H 2.119945 2.439847 3.512927 3.732954 4.152516 14 C 4.871246 5.061511 3.582928 3.966118 3.488995 15 H 5.844135 6.098685 4.471619 4.685150 4.309251 16 H 4.967269 4.918133 3.881949 4.510124 3.690877 6 7 8 9 10 6 C 0.000000 7 H 1.097829 0.000000 8 H 1.099221 1.764565 0.000000 9 C 1.504955 2.142171 2.144307 0.000000 10 H 2.209415 3.095647 2.546589 1.091987 0.000000 11 C 3.582928 3.966118 3.488995 4.871246 5.061511 12 H 3.881949 4.510124 3.690877 4.967269 4.918133 13 H 4.471619 4.685150 4.309251 5.844135 6.098685 14 C 2.521533 2.648575 3.240282 1.333611 2.094610 15 H 3.512927 3.732954 4.152516 2.119945 2.439847 16 H 2.789239 2.461241 3.564241 2.118413 3.077683 11 12 13 14 15 11 C 0.000000 12 H 1.088811 0.000000 13 H 1.087227 1.849666 0.000000 14 C 5.999020 6.201339 6.924356 0.000000 15 H 6.924356 7.025765 7.891090 1.087227 0.000000 16 H 6.201339 6.579969 7.025765 1.088811 1.849666 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878208 -0.450488 0.161599 2 1 0 -1.899099 -1.542160 0.145765 3 6 0 -0.553898 0.171349 0.514322 4 1 0 -0.662808 1.261303 0.587591 5 1 0 -0.225566 -0.183402 1.501559 6 6 0 0.553898 -0.171349 -0.514322 7 1 0 0.662808 -1.261303 -0.587591 8 1 0 0.225566 0.183402 -1.501559 9 6 0 1.878208 0.450488 -0.161599 10 1 0 1.899099 1.542160 -0.145765 11 6 0 -2.987730 0.223907 -0.142818 12 1 0 -3.013660 1.312404 -0.139450 13 1 0 -3.914947 -0.281393 -0.401664 14 6 0 2.987730 -0.223907 0.142818 15 1 0 3.914947 0.281393 0.401664 16 1 0 3.013660 -1.312404 0.139450 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032656 1.3411168 1.3222543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5715537454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611679289 A.U. after 9 cycles Convg = 0.7265D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000290841 0.000293859 0.000188159 2 1 -0.000115297 0.000135405 -0.000178346 3 6 -0.000127238 -0.000549866 -0.000952850 4 1 0.000021243 -0.000014014 0.000095357 5 1 -0.000045124 0.000183686 0.000192405 6 6 0.000127238 0.000549866 0.000952850 7 1 -0.000021243 0.000014014 -0.000095357 8 1 0.000045124 -0.000183686 -0.000192405 9 6 -0.000290841 -0.000293859 -0.000188159 10 1 0.000115297 -0.000135405 0.000178346 11 6 -0.000276402 -0.000057918 0.000121468 12 1 0.000071392 -0.000189849 -0.000048712 13 1 0.000231132 0.000049427 0.000102009 14 6 0.000276402 0.000057918 -0.000121468 15 1 -0.000231132 -0.000049427 -0.000102009 16 1 -0.000071392 0.000189849 0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952850 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399980 RMS 0.000140717 Search for a local minimum. Step number 3 out of a maximum of 78 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 1 2 3 DE= -6.68D-05 DEPred=-5.06D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 5.89D-02 DXNew= 5.6575D-01 1.7669D-01 Trust test= 1.32D+00 RLast= 5.89D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00475 0.00648 0.01703 0.01707 Eigenvalues --- 0.03147 0.03198 0.03198 0.03221 0.04059 Eigenvalues --- 0.04059 0.04986 0.05405 0.09176 0.09291 Eigenvalues --- 0.12813 0.12878 0.15539 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21294 0.21948 Eigenvalues --- 0.22000 0.22036 0.27178 0.31460 0.31843 Eigenvalues --- 0.35055 0.35331 0.35424 0.35479 0.36369 Eigenvalues --- 0.36432 0.36649 0.36713 0.36806 0.37327 Eigenvalues --- 0.62905 0.68151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.63820587D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50039 -0.50039 Iteration 1 RMS(Cart)= 0.01124719 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R2 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R5 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R6 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R7 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R8 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R9 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R10 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R11 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R12 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R13 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R14 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R15 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 A1 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A2 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A3 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A4 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A5 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A6 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A7 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A8 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A9 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A10 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A11 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A12 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A13 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A14 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A15 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A16 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A17 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A18 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A19 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A20 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A21 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A22 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A23 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A24 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 D1 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D2 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D3 1.09366 -0.00007 -0.00697 -0.01229 -0.01927 1.07440 D4 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D5 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D6 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D7 3.14090 0.00005 -0.00019 0.00206 0.00187 -3.14041 D8 0.00556 0.00002 0.00123 -0.00034 0.00089 0.00646 D9 -0.01924 0.00007 0.00155 0.00231 0.00386 -0.01538 D10 3.12861 0.00004 0.00297 -0.00009 0.00288 3.13149 D11 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D12 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11493 -0.00011 -0.00268 -0.00151 -0.00419 -1.11913 D16 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 D17 1.11493 0.00011 0.00268 0.00151 0.00419 1.11913 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D20 -1.09366 0.00007 0.00697 0.01229 0.01927 -1.07440 D21 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D22 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D23 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D24 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D25 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D26 -3.12861 -0.00004 -0.00297 0.00009 -0.00288 -3.13149 D27 0.01924 -0.00007 -0.00155 -0.00231 -0.00386 0.01538 D28 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D29 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030799 0.001800 NO RMS Displacement 0.011240 0.001200 NO Predicted change in Energy=-1.621303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879783 -0.447617 0.154852 2 1 0 -1.899223 -1.539065 0.129467 3 6 0 -0.557351 0.174820 0.508188 4 1 0 -0.666133 1.265486 0.574423 5 1 0 -0.235899 -0.170450 1.501625 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.666133 -1.265486 -0.574423 8 1 0 0.235899 0.170450 -1.501625 9 6 0 1.879783 0.447617 -0.154852 10 1 0 1.899223 1.539065 -0.129467 11 6 0 -2.993470 0.224470 -0.138485 12 1 0 -3.022961 1.312552 -0.127726 13 1 0 -3.919362 -0.283124 -0.395767 14 6 0 2.993470 -0.224470 0.138485 15 1 0 3.919362 0.283124 0.395767 16 1 0 3.022961 -1.312552 0.127726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091916 0.000000 3 C 1.503695 2.209401 0.000000 4 H 2.140959 3.095803 1.098076 0.000000 5 H 2.143122 2.553932 1.099754 1.762588 0.000000 6 C 2.540406 2.881410 1.548493 2.177944 2.160697 7 H 2.771721 2.674203 2.177944 3.082304 2.514506 8 H 2.757178 3.184595 2.160697 2.514506 3.059136 9 C 3.877073 4.278858 2.540406 2.771721 2.757178 10 H 4.278858 4.895929 2.881410 2.674203 3.184595 11 C 1.333435 2.092661 2.520978 2.647348 3.232665 12 H 2.117759 3.075818 2.788916 2.459648 3.552717 13 H 2.118991 2.436026 3.511405 3.731348 4.144960 14 C 4.878387 5.066230 3.592276 3.975262 3.505694 15 H 5.849966 6.103050 4.479434 4.692944 4.323754 16 H 4.978528 4.927394 3.895595 4.522746 3.716472 6 7 8 9 10 6 C 0.000000 7 H 1.098076 0.000000 8 H 1.099754 1.762588 0.000000 9 C 1.503695 2.140959 2.143122 0.000000 10 H 2.209401 3.095803 2.553932 1.091916 0.000000 11 C 3.592276 3.975262 3.505694 4.878387 5.066230 12 H 3.895595 4.522746 3.716472 4.978528 4.927394 13 H 4.479434 4.692944 4.323754 5.849966 6.103050 14 C 2.520978 2.647348 3.232665 1.333435 2.092661 15 H 3.511405 3.731348 4.144960 2.118991 2.436026 16 H 2.788916 2.459648 3.552717 2.117759 3.075818 11 12 13 14 15 11 C 0.000000 12 H 1.088535 0.000000 13 H 1.086794 1.849747 0.000000 14 C 6.010135 6.215364 6.933695 0.000000 15 H 6.933695 7.037728 7.898909 1.086794 0.000000 16 H 6.215364 6.596181 7.037728 1.088535 1.849747 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879783 -0.447617 0.154852 2 1 0 -1.899223 -1.539065 0.129467 3 6 0 -0.557351 0.174820 0.508188 4 1 0 -0.666133 1.265486 0.574423 5 1 0 -0.235899 -0.170450 1.501625 6 6 0 0.557351 -0.174820 -0.508188 7 1 0 0.666133 -1.265486 -0.574423 8 1 0 0.235899 0.170450 -1.501625 9 6 0 1.879783 0.447617 -0.154852 10 1 0 1.899223 1.539065 -0.129467 11 6 0 -2.993470 0.224470 -0.138485 12 1 0 -3.022961 1.312552 -0.127726 13 1 0 -3.919362 -0.283124 -0.395767 14 6 0 2.993470 -0.224470 0.138485 15 1 0 3.919362 0.283124 0.395767 16 1 0 3.022961 -1.312552 0.127726 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656667 1.3376747 1.3180011 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5520320856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611698336 A.U. after 9 cycles Convg = 0.6242D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000187493 -0.000243044 -0.000139027 2 1 0.000112244 0.000029094 -0.000013909 3 6 0.000321967 0.000217869 0.000245241 4 1 -0.000021692 -0.000064577 -0.000080546 5 1 -0.000064961 0.000003280 -0.000044917 6 6 -0.000321967 -0.000217869 -0.000245241 7 1 0.000021692 0.000064577 0.000080546 8 1 0.000064961 -0.000003280 0.000044917 9 6 0.000187493 0.000243044 0.000139027 10 1 -0.000112244 -0.000029094 0.000013909 11 6 -0.000032473 0.000150387 0.000069401 12 1 -0.000048047 -0.000001179 -0.000030674 13 1 -0.000037865 -0.000000849 0.000022195 14 6 0.000032473 -0.000150387 -0.000069401 15 1 0.000037865 0.000000849 -0.000022195 16 1 0.000048047 0.000001179 0.000030674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321967 RMS 0.000127395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224056 RMS 0.000062747 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -1.90D-05 DEPred=-1.62D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 7.17D-02 DXNew= 5.6575D-01 2.1505D-01 Trust test= 1.17D+00 RLast= 7.17D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00324 0.00648 0.01693 0.01704 Eigenvalues --- 0.03128 0.03198 0.03198 0.03223 0.04028 Eigenvalues --- 0.04031 0.05394 0.05426 0.09190 0.09333 Eigenvalues --- 0.12841 0.12905 0.15938 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16884 0.21795 0.21943 Eigenvalues --- 0.22000 0.22044 0.27207 0.31460 0.33656 Eigenvalues --- 0.35280 0.35331 0.35424 0.35804 0.36369 Eigenvalues --- 0.36521 0.36649 0.36751 0.36806 0.37485 Eigenvalues --- 0.62905 0.69582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.78360619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35995 -0.47858 0.11863 Iteration 1 RMS(Cart)= 0.00604118 RMS(Int)= 0.00001220 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.70D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R2 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R5 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R6 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R7 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R8 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R9 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R10 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R11 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R12 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R13 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 A1 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A2 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A3 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A4 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A5 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A6 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A7 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A8 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A9 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A10 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A11 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A12 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A13 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A14 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A15 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A16 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A17 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A18 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A19 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A20 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A21 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A22 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A23 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A24 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 D1 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 D2 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D3 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D4 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D5 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D6 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D7 -3.14041 0.00000 0.00072 -0.00085 -0.00014 -3.14055 D8 0.00646 0.00001 0.00003 0.00033 0.00036 0.00681 D9 -0.01538 0.00003 0.00102 0.00112 0.00215 -0.01323 D10 3.13149 0.00003 0.00033 0.00231 0.00264 3.13413 D11 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D12 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11913 0.00005 -0.00087 0.00109 0.00021 -1.11891 D16 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 D17 1.11913 -0.00005 0.00087 -0.00109 -0.00021 1.11891 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D20 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D21 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D22 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D23 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D24 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D25 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D26 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D27 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D28 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D29 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.015941 0.001800 NO RMS Displacement 0.006040 0.001200 NO Predicted change in Energy=-2.414625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880513 -0.446224 0.150774 2 1 0 -1.897728 -1.537581 0.121032 3 6 0 -0.558788 0.177182 0.505467 4 1 0 -0.667563 1.268116 0.566858 5 1 0 -0.241203 -0.163990 1.501609 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.667563 -1.268116 -0.566858 8 1 0 0.241203 0.163990 -1.501609 9 6 0 1.880513 0.446224 -0.150774 10 1 0 1.897728 1.537581 -0.121032 11 6 0 -2.996418 0.224936 -0.136507 12 1 0 -3.028368 1.312871 -0.121182 13 1 0 -3.922016 -0.283698 -0.392749 14 6 0 2.996418 -0.224936 0.136507 15 1 0 3.922016 0.283698 0.392749 16 1 0 3.028368 -1.312871 0.121182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091898 0.000000 3 C 1.503795 2.209290 0.000000 4 H 2.140872 3.095803 1.098061 0.000000 5 H 2.142837 2.556720 1.099799 1.762518 0.000000 6 C 2.540320 2.877091 1.548075 2.177774 2.160674 7 H 2.771857 2.669554 2.177774 3.082262 2.514657 8 H 2.757609 3.178573 2.160674 2.514657 3.059346 9 C 3.877204 4.276033 2.540320 2.771857 2.757609 10 H 4.276033 4.890879 2.877091 2.669554 3.178573 11 C 1.333503 2.092824 2.521201 2.646982 3.228916 12 H 2.118006 3.076052 2.789499 2.459432 3.547233 13 H 2.118860 2.435968 3.511482 3.731011 4.141414 14 C 4.881970 5.067143 3.596849 3.979844 3.514172 15 H 5.853263 6.104122 4.483487 4.697194 4.331557 16 H 4.984884 4.931218 3.903284 4.529904 3.730362 6 7 8 9 10 6 C 0.000000 7 H 1.098061 0.000000 8 H 1.099799 1.762518 0.000000 9 C 1.503795 2.140872 2.142837 0.000000 10 H 2.209290 3.095803 2.556720 1.091898 0.000000 11 C 3.596849 3.979844 3.514172 4.881970 5.067143 12 H 3.903284 4.529904 3.730362 4.984884 4.931218 13 H 4.483487 4.697194 4.331557 5.853263 6.104122 14 C 2.521201 2.646982 3.228916 1.333503 2.092824 15 H 3.511482 3.731011 4.141414 2.118860 2.435968 16 H 2.789499 2.459432 3.547233 2.118006 3.076052 11 12 13 14 15 11 C 0.000000 12 H 1.088512 0.000000 13 H 1.086785 1.849700 0.000000 14 C 6.015897 6.223288 6.938898 0.000000 15 H 6.938898 7.044939 7.903657 1.086785 0.000000 16 H 6.223288 6.605855 7.044939 1.088512 1.849700 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880513 -0.446224 0.150774 2 1 0 -1.897728 -1.537581 0.121032 3 6 0 -0.558788 0.177182 0.505467 4 1 0 -0.667563 1.268116 0.566858 5 1 0 -0.241203 -0.163990 1.501609 6 6 0 0.558788 -0.177182 -0.505467 7 1 0 0.667563 -1.268116 -0.566858 8 1 0 0.241203 0.163990 -1.501609 9 6 0 1.880513 0.446224 -0.150774 10 1 0 1.897728 1.537581 -0.121032 11 6 0 -2.996418 0.224936 -0.136507 12 1 0 -3.028368 1.312871 -0.121182 13 1 0 -3.922016 -0.283698 -0.392749 14 6 0 2.996418 -0.224936 0.136507 15 1 0 3.922016 0.283698 0.392749 16 1 0 3.028368 -1.312871 0.121182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390040 1.3359583 1.3158066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.5194947812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611701940 A.U. after 8 cycles Convg = 0.4977D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000226830 -0.000129062 -0.000047920 2 1 0.000081316 0.000015099 -0.000004226 3 6 0.000183616 0.000186017 0.000221078 4 1 -0.000015312 -0.000050315 -0.000059166 5 1 -0.000032571 -0.000013933 -0.000053001 6 6 -0.000183616 -0.000186017 -0.000221078 7 1 0.000015312 0.000050315 0.000059166 8 1 0.000032571 0.000013933 0.000053001 9 6 0.000226830 0.000129062 0.000047920 10 1 -0.000081316 -0.000015099 0.000004226 11 6 0.000030546 0.000046453 0.000066058 12 1 -0.000024964 0.000005118 -0.000021332 13 1 -0.000042978 0.000005904 -0.000021389 14 6 -0.000030546 -0.000046453 -0.000066058 15 1 0.000042978 -0.000005904 0.000021389 16 1 0.000024964 -0.000005118 0.000021332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226830 RMS 0.000094799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195787 RMS 0.000046248 Search for a local minimum. Step number 5 out of a maximum of 78 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 1 2 3 4 5 DE= -3.60D-06 DEPred=-2.41D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 3.77D-02 DXNew= 5.6575D-01 1.1324D-01 Trust test= 1.49D+00 RLast= 3.77D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00648 0.01704 0.01750 Eigenvalues --- 0.03143 0.03198 0.03198 0.03299 0.04027 Eigenvalues --- 0.04028 0.05340 0.05392 0.09193 0.09337 Eigenvalues --- 0.12843 0.12903 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16179 0.21776 0.21943 Eigenvalues --- 0.22000 0.22075 0.27539 0.31460 0.32551 Eigenvalues --- 0.35113 0.35331 0.35424 0.35452 0.36369 Eigenvalues --- 0.36418 0.36649 0.36707 0.36806 0.37815 Eigenvalues --- 0.62905 0.68517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.23492025D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50982 -0.46033 -0.15872 0.10923 Iteration 1 RMS(Cart)= 0.00308994 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 4.87D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R2 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R5 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R6 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R7 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R8 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R9 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R10 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R11 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R12 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R13 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R14 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 A1 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A2 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A3 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A4 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A5 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A6 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A7 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A8 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A9 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A10 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A11 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A12 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A13 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A14 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A15 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A16 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A17 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A18 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A19 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A20 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A21 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A22 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A23 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A24 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 D1 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 D2 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D3 1.06475 -0.00002 -0.00435 -0.00142 -0.00577 1.05899 D4 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D5 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D6 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D7 -3.14055 0.00002 0.00006 0.00075 0.00081 -3.13974 D8 0.00681 -0.00001 -0.00004 -0.00007 -0.00011 0.00671 D9 -0.01323 0.00001 0.00095 -0.00018 0.00077 -0.01246 D10 3.13413 -0.00002 0.00084 -0.00099 -0.00015 3.13398 D11 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D12 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11891 0.00003 0.00049 0.00032 0.00081 -1.11810 D16 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 D17 1.11891 -0.00003 -0.00049 -0.00032 -0.00081 1.11810 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D20 -1.06475 0.00002 0.00435 0.00142 0.00577 -1.05899 D21 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D22 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D23 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D24 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D25 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D26 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D27 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D28 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D29 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513821D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881123 -0.445530 0.149215 2 1 0 -1.896493 -1.536804 0.116720 3 6 0 -0.559400 0.178580 0.504350 4 1 0 -0.668198 1.269577 0.562826 5 1 0 -0.243603 -0.160677 1.501628 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 1.881123 0.445530 -0.149215 10 1 0 1.896493 1.536804 -0.116720 11 6 0 -2.998074 0.225148 -0.135176 12 1 0 -3.031268 1.313008 -0.117672 13 1 0 -3.923401 -0.283813 -0.392010 14 6 0 2.998074 -0.225148 0.135176 15 1 0 3.923401 0.283813 0.392010 16 1 0 3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 C 1.504189 2.209212 0.000000 4 H 2.140992 3.095721 1.097967 0.000000 5 H 2.142810 2.558075 1.099721 1.762741 0.000000 6 C 2.540582 2.874355 1.548145 2.177847 2.160806 7 H 2.772200 2.666615 2.177847 3.082263 2.514560 8 H 2.758120 3.174981 2.160806 2.514560 3.059442 9 C 3.877826 4.274430 2.540582 2.772200 2.758120 10 H 4.274430 4.887567 2.874355 2.666615 3.174981 11 C 1.333517 2.093181 2.521566 2.646953 3.227244 12 H 2.118140 3.076374 2.789977 2.459484 3.544708 13 H 2.118957 2.436626 3.511947 3.731095 4.140283 14 C 4.884192 5.067305 3.599293 3.982291 3.518497 15 H 5.855201 6.104228 4.485443 4.699329 4.335060 16 H 4.988496 4.932840 3.907332 4.533647 3.737376 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.504189 2.140992 2.142810 0.000000 10 H 2.209212 3.095721 2.558075 1.091866 0.000000 11 C 3.599293 3.982291 3.518497 4.884192 5.067305 12 H 3.907332 4.533647 3.737376 4.988496 4.932840 13 H 4.485443 4.699329 4.335060 5.855201 6.104228 14 C 2.521566 2.646953 3.227244 1.333517 2.093181 15 H 3.511947 3.731095 4.140283 2.118957 2.436626 16 H 2.789977 2.459484 3.544708 2.118140 3.076374 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086846 1.849594 0.000000 14 C 6.019107 6.227585 6.941771 0.000000 15 H 6.941771 7.048860 7.906275 1.086846 0.000000 16 H 6.227585 6.611027 7.048860 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881123 -0.445530 0.149215 2 1 0 -1.896493 -1.536804 0.116720 3 6 0 -0.559400 0.178580 0.504350 4 1 0 -0.668198 1.269577 0.562826 5 1 0 -0.243603 -0.160677 1.501628 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 1.881123 0.445530 -0.149215 10 1 0 1.896493 1.536804 -0.116720 11 6 0 -2.998074 0.225148 -0.135176 12 1 0 -3.031268 1.313008 -0.117672 13 1 0 -3.923401 -0.283813 -0.392010 14 6 0 2.998074 -0.225148 0.135176 15 1 0 3.923401 0.283813 0.392010 16 1 0 3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145439 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4886144148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. SCF Done: E(RB3LYP) = -234.611702795 A.U. after 7 cycles Convg = 0.7758D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020615 0.000005997 -0.000027303 2 1 0.000008231 -0.000002202 0.000016258 3 6 0.000014857 0.000015748 0.000035910 4 1 -0.000001374 -0.000004095 -0.000008752 5 1 0.000008518 0.000003551 -0.000002375 6 6 -0.000014857 -0.000015748 -0.000035910 7 1 0.000001374 0.000004095 0.000008752 8 1 -0.000008518 -0.000003551 0.000002375 9 6 0.000020615 -0.000005997 0.000027303 10 1 -0.000008231 0.000002202 -0.000016258 11 6 0.000014487 -0.000014271 -0.000005774 12 1 -0.000002818 0.000005126 0.000005246 13 1 -0.000009445 0.000006615 0.000009473 14 6 -0.000014487 0.000014271 0.000005774 15 1 0.000009445 -0.000006615 -0.000009473 16 1 0.000002818 -0.000005126 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035910 RMS 0.000013259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015205 RMS 0.000006453 Search for a local minimum. Step number 6 out of a maximum of 78 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 1 2 3 4 5 6 DE= -8.55D-07 DEPred=-7.51D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.01D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00231 0.00648 0.01705 0.01764 Eigenvalues --- 0.03142 0.03198 0.03198 0.03339 0.04029 Eigenvalues --- 0.04033 0.04856 0.05392 0.09217 0.09336 Eigenvalues --- 0.12841 0.12928 0.14630 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16096 0.21621 0.21944 Eigenvalues --- 0.22000 0.22054 0.27272 0.30147 0.31460 Eigenvalues --- 0.35054 0.35331 0.35416 0.35424 0.36369 Eigenvalues --- 0.36425 0.36649 0.36709 0.36806 0.37870 Eigenvalues --- 0.62905 0.68088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.65176291D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90430 0.19929 -0.13753 0.03002 0.00392 Iteration 1 RMS(Cart)= 0.00007927 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R2 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R5 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R8 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R9 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R10 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R11 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R12 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R13 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R14 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 A1 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A2 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A3 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A4 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A5 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A6 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A7 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A8 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A9 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A10 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A11 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A12 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A13 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A14 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A15 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A16 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A17 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A18 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A19 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A20 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A21 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A22 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A24 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 D1 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 D2 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D3 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D4 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D5 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D6 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D7 -3.13974 -0.00001 -0.00015 -0.00010 -0.00025 -3.13999 D8 0.00671 0.00000 0.00001 -0.00001 0.00000 0.00671 D9 -0.01246 0.00000 0.00001 -0.00005 -0.00004 -0.01251 D10 3.13398 0.00001 0.00017 0.00004 0.00021 3.13419 D11 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D12 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11810 0.00000 0.00011 -0.00002 0.00009 -1.11802 D16 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 D17 1.11810 0.00000 -0.00011 0.00002 -0.00009 1.11802 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D20 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D21 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D22 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D23 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D24 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D25 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D26 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D27 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D28 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D29 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.588997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0919 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3335 -DE/DX = 0.0 ! ! R4 R(3,4) 1.098 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5481 -DE/DX = 0.0 ! ! R7 R(6,7) 1.098 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0997 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0885 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0868 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7271 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.9815 -DE/DX = 0.0 ! ! A3 A(3,1,11) 125.2867 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7419 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.7814 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.672 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.6601 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.6058 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.1899 -DE/DX = 0.0 ! ! A10 A(3,6,7) 109.6058 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.1899 -DE/DX = 0.0 ! ! A12 A(3,6,9) 112.672 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.6601 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.7419 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.7814 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.7271 -DE/DX = 0.0 ! ! A17 A(6,9,14) 125.2867 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9815 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.6516 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.8701 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4778 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -176.8944 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -59.9729 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 60.6754 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 3.9021 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) 120.8236 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) -118.5281 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -179.8938 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 0.3843 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.714 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 179.564 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -57.4933 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) 58.4441 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) 180.0 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -64.0626 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 57.4933 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 64.0626 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 180.0 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.4441 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -60.6754 -DE/DX = 0.0 ! ! D21 D(3,6,9,14) 118.5281 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 176.8944 -DE/DX = 0.0 ! ! D23 D(7,6,9,14) -3.9021 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 59.9729 -DE/DX = 0.0 ! ! D25 D(8,6,9,14) -120.8236 -DE/DX = 0.0 ! ! D26 D(6,9,14,15) -179.564 -DE/DX = 0.0 ! ! D27 D(6,9,14,16) 0.714 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.3843 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881123 -0.445530 0.149215 2 1 0 -1.896493 -1.536804 0.116720 3 6 0 -0.559400 0.178580 0.504350 4 1 0 -0.668198 1.269577 0.562826 5 1 0 -0.243603 -0.160677 1.501628 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 1.881123 0.445530 -0.149215 10 1 0 1.896493 1.536804 -0.116720 11 6 0 -2.998074 0.225148 -0.135176 12 1 0 -3.031268 1.313008 -0.117672 13 1 0 -3.923401 -0.283813 -0.392010 14 6 0 2.998074 -0.225148 0.135176 15 1 0 3.923401 0.283813 0.392010 16 1 0 3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091866 0.000000 3 C 1.504189 2.209212 0.000000 4 H 2.140992 3.095721 1.097967 0.000000 5 H 2.142810 2.558075 1.099721 1.762741 0.000000 6 C 2.540582 2.874355 1.548145 2.177847 2.160806 7 H 2.772200 2.666615 2.177847 3.082263 2.514560 8 H 2.758120 3.174981 2.160806 2.514560 3.059442 9 C 3.877826 4.274430 2.540582 2.772200 2.758120 10 H 4.274430 4.887567 2.874355 2.666615 3.174981 11 C 1.333517 2.093181 2.521566 2.646953 3.227244 12 H 2.118140 3.076374 2.789977 2.459484 3.544708 13 H 2.118957 2.436626 3.511947 3.731095 4.140283 14 C 4.884192 5.067305 3.599293 3.982291 3.518497 15 H 5.855201 6.104228 4.485443 4.699329 4.335060 16 H 4.988496 4.932840 3.907332 4.533647 3.737376 6 7 8 9 10 6 C 0.000000 7 H 1.097967 0.000000 8 H 1.099721 1.762741 0.000000 9 C 1.504189 2.140992 2.142810 0.000000 10 H 2.209212 3.095721 2.558075 1.091866 0.000000 11 C 3.599293 3.982291 3.518497 4.884192 5.067305 12 H 3.907332 4.533647 3.737376 4.988496 4.932840 13 H 4.485443 4.699329 4.335060 5.855201 6.104228 14 C 2.521566 2.646953 3.227244 1.333517 2.093181 15 H 3.511947 3.731095 4.140283 2.118957 2.436626 16 H 2.789977 2.459484 3.544708 2.118140 3.076374 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.086846 1.849594 0.000000 14 C 6.019107 6.227585 6.941771 0.000000 15 H 6.941771 7.048860 7.906275 1.086846 0.000000 16 H 6.227585 6.611027 7.048860 1.088507 1.849594 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881123 -0.445530 0.149215 2 1 0 -1.896493 -1.536804 0.116720 3 6 0 -0.559400 0.178580 0.504350 4 1 0 -0.668198 1.269577 0.562826 5 1 0 -0.243603 -0.160677 1.501628 6 6 0 0.559400 -0.178580 -0.504350 7 1 0 0.668198 -1.269577 -0.562826 8 1 0 0.243603 0.160677 -1.501628 9 6 0 1.881123 0.445530 -0.149215 10 1 0 1.896493 1.536804 -0.116720 11 6 0 -2.998074 0.225148 -0.135176 12 1 0 -3.031268 1.313008 -0.117672 13 1 0 -3.923401 -0.283813 -0.392010 14 6 0 2.998074 -0.225148 0.135176 15 1 0 3.923401 0.283813 0.392010 16 1 0 3.031268 -1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706360 1.3349196 1.3145439 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770363 0.367102 0.388354 -0.037936 -0.032383 -0.041045 2 H 0.367102 0.610139 -0.056889 0.005400 -0.001959 -0.002103 3 C 0.388354 -0.056889 5.054573 0.367797 0.363102 0.351923 4 H -0.037936 0.005400 0.367797 0.597700 -0.035492 -0.038447 5 H -0.032383 -0.001959 0.363102 -0.035492 0.596267 -0.043998 6 C -0.041045 -0.002103 0.351923 -0.038447 -0.043998 5.054573 7 H -0.002063 0.004040 -0.038447 0.005352 -0.004591 0.367797 8 H 0.000499 -0.000168 -0.043998 -0.004591 0.006300 0.363102 9 C 0.003961 0.000030 -0.041045 -0.002063 0.000499 0.388354 10 H 0.000030 0.000006 -0.002103 0.004040 -0.000168 -0.056889 11 C 0.684998 -0.047490 -0.032351 -0.006777 0.000825 -0.001603 12 H -0.035273 0.006120 -0.012410 0.007090 0.000154 0.000191 13 H -0.024702 -0.008201 0.004904 0.000054 -0.000207 -0.000103 14 C -0.000045 0.000000 -0.001603 0.000082 0.001655 -0.032351 15 H 0.000002 0.000000 -0.000103 0.000005 -0.000051 0.004904 16 H -0.000008 0.000000 0.000191 0.000020 0.000066 -0.012410 7 8 9 10 11 12 1 C -0.002063 0.000499 0.003961 0.000030 0.684998 -0.035273 2 H 0.004040 -0.000168 0.000030 0.000006 -0.047490 0.006120 3 C -0.038447 -0.043998 -0.041045 -0.002103 -0.032351 -0.012410 4 H 0.005352 -0.004591 -0.002063 0.004040 -0.006777 0.007090 5 H -0.004591 0.006300 0.000499 -0.000168 0.000825 0.000154 6 C 0.367797 0.363102 0.388354 -0.056889 -0.001603 0.000191 7 H 0.597700 -0.035492 -0.037936 0.005400 0.000082 0.000020 8 H -0.035492 0.596267 -0.032383 -0.001959 0.001655 0.000066 9 C -0.037936 -0.032383 4.770363 0.367102 -0.000045 -0.000008 10 H 0.005400 -0.001959 0.367102 0.610139 0.000000 0.000000 11 C 0.000082 0.001655 -0.000045 0.000000 5.007037 0.368722 12 H 0.000020 0.000066 -0.000008 0.000000 0.368722 0.574895 13 H 0.000005 -0.000051 0.000002 0.000000 0.365378 -0.043775 14 C -0.006777 0.000825 0.684998 -0.047490 -0.000001 0.000000 15 H 0.000054 -0.000207 -0.024702 -0.008201 0.000000 0.000000 16 H 0.007090 0.000154 -0.035273 0.006120 0.000000 0.000000 13 14 15 16 1 C -0.024702 -0.000045 0.000002 -0.000008 2 H -0.008201 0.000000 0.000000 0.000000 3 C 0.004904 -0.001603 -0.000103 0.000191 4 H 0.000054 0.000082 0.000005 0.000020 5 H -0.000207 0.001655 -0.000051 0.000066 6 C -0.000103 -0.032351 0.004904 -0.012410 7 H 0.000005 -0.006777 0.000054 0.007090 8 H -0.000051 0.000825 -0.000207 0.000154 9 C 0.000002 0.684998 -0.024702 -0.035273 10 H 0.000000 -0.047490 -0.008201 0.006120 11 C 0.365378 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.568443 0.000000 0.000000 0.000000 14 C 0.000000 5.007037 0.365378 0.368722 15 H 0.000000 0.365378 0.568443 -0.043775 16 H 0.000000 0.368722 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.041853 2 H 0.123974 3 C -0.301896 4 H 0.137767 5 H 0.149982 6 C -0.301896 7 H 0.137767 8 H 0.149982 9 C -0.041853 10 H 0.123974 11 C -0.340432 12 H 0.134207 13 H 0.138252 14 C -0.340432 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082121 3 C -0.014148 6 C -0.014148 9 C 0.082121 11 C -0.067973 14 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 926.1820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= 0.0858 XZ= 1.1518 YZ= -0.1042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.2672 YYYY= -100.1729 ZZZZ= -84.2133 XXXY= 8.1881 XXXZ= 27.9267 YYYX= 0.5153 YYYZ= -0.9528 ZZZX= -0.2340 ZZZY= -2.0403 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= 0.3405 ZZXY= 0.8851 N-N= 2.114886144148D+02 E-N=-9.649438925220D+02 KE= 2.322230967620D+02 Symmetry AG KE= 1.176805842253D+02 Symmetry AU KE= 1.145425125367D+02 1|1|UNPC-CHWS-LAP79|FOpt|RB3LYP|6-31G(d)|C6H10|RR1210|23-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||Anti 2 6-31G* optimisation||0,1 |C,-1.8811225464,-0.445529535,0.1492150724|H,-1.8964934528,-1.53680401 11,0.1167201592|C,-0.5593998315,0.1785795349,0.5043501642|H,-0.6681982 603,1.2695766601,0.5628255258|H,-0.2436026426,-0.160676702,1.501628399 3|C,0.5593998315,-0.1785795349,-0.5043501642|H,0.6681982603,-1.2695766 601,-0.5628255258|H,0.2436026426,0.160676702,-1.5016283993|C,1.8811225 464,0.445529535,-0.1492150724|H,1.8964934528,1.5368040111,-0.116720159 2|C,-2.9980743505,0.2251476373,-0.1351755479|H,-3.0312676416,1.3130077 638,-0.1176718227|H,-3.923400845,-0.2838125253,-0.3920098996|C,2.99807 43505,-0.2251476373,0.1351755479|H,3.923400845,0.2838125253,0.39200989 96|H,3.0312676416,-1.3130077638,0.1176718227||Version=EM64W-G09RevC.01 |State=1-AG|HF=-234.6117028|RMSD=7.758e-009|RMSF=1.326e-005|Dipole=0., 0.,0.|Quadrupole=-0.1058629,1.8406912,-1.7348283,0.0638076,0.8563353,- 0.0774443|PG=CI [X(C6H10)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:08:52 2012.