Entering Link 1 = C:\G09W\l1.exe PID= 4512. 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 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\{15_reoptimisation}.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; -------------------------------- 1,5-haxadiene(anti) optimisation -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95624 -0.21895 -0.14653 H -3.87296 0.27455 -0.40775 H -2.97488 -1.29341 -0.15382 C -1.8702 0.45418 0.16909 C -0.54387 -0.16975 0.5274 H -1.89026 1.53091 0.16535 C 0.54387 0.16975 -0.5274 H -0.21005 0.19759 1.49283 H -0.64951 -1.24674 0.60256 H 0.21005 -0.19759 -1.49283 H 0.64951 1.24674 -0.60256 C 1.8702 -0.45418 -0.16909 C 2.95624 0.21895 0.14653 H 1.89026 -1.53091 -0.16535 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) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0746 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.5089 estimate D2E/DX2 ! ! R5 R(4,6) 1.0769 estimate D2E/DX2 ! ! R6 R(5,7) 1.5528 estimate D2E/DX2 ! ! R7 R(5,8) 1.0856 estimate D2E/DX2 ! ! R8 R(5,9) 1.0848 estimate D2E/DX2 ! ! R9 R(7,10) 1.0856 estimate D2E/DX2 ! ! R10 R(7,11) 1.0848 estimate D2E/DX2 ! ! R11 R(7,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3095 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8675 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8227 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.8058 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.6797 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5065 estimate D2E/DX2 ! ! A7 A(4,5,7) 111.3488 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.9726 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.9612 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.3445 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4122 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.715 estimate D2E/DX2 ! ! A13 A(5,7,10) 108.3445 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.4122 estimate D2E/DX2 ! ! A15 A(5,7,12) 111.3488 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.715 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.9726 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.9612 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.8058 estimate D2E/DX2 ! ! A20 A(7,12,14) 115.5065 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8675 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8227 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.1081 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.1899 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 1.0921 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9897 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 114.6688 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -125.2258 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -6.7722 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -64.2899 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 55.8156 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 174.2691 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -58.9374 estimate D2E/DX2 ! ! D12 D(4,5,7,11) 58.2398 estimate D2E/DX2 ! ! D13 D(4,5,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,5,7,10) -180.0 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -62.8228 estimate D2E/DX2 ! ! D16 D(8,5,7,12) 58.9374 estimate D2E/DX2 ! ! D17 D(9,5,7,10) 62.8228 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 180.0 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -58.2398 estimate D2E/DX2 ! ! D20 D(5,7,12,13) -114.6688 estimate D2E/DX2 ! ! D21 D(5,7,12,14) 64.2899 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 125.2258 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -55.8156 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 6.7722 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -174.2691 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.1081 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -1.0921 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1899 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 -2.956243 -0.218950 -0.146530 2 1 0 -3.872959 0.274552 -0.407748 3 1 0 -2.974881 -1.293409 -0.153823 4 6 0 -1.870201 0.454176 0.169086 5 6 0 -0.543872 -0.169748 0.527397 6 1 0 -1.890260 1.530907 0.165355 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.210047 0.197588 1.492832 9 1 0 -0.649510 -1.246741 0.602561 10 1 0 0.210047 -0.197588 -1.492832 11 1 0 0.649510 1.246741 -0.602561 12 6 0 1.870201 -0.454176 -0.169086 13 6 0 2.956243 0.218950 0.146530 14 1 0 1.890260 -1.530907 -0.165355 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 1.073380 0.000000 3 H 1.074646 1.824698 0.000000 4 C 1.316131 2.091900 2.092521 0.000000 5 C 2.505221 3.486361 2.763418 1.508912 0.000000 6 H 2.072581 2.416189 3.042210 1.076924 2.199104 7 C 3.542168 4.419694 3.829101 2.528584 1.552751 8 H 3.225307 4.127354 3.546668 2.138749 1.085559 9 H 2.634105 3.704818 2.445740 2.138014 1.084769 10 H 3.440695 4.251031 3.624574 2.741204 2.156501 11 H 3.918887 4.629885 4.448589 2.751825 2.169656 12 C 4.832225 5.794125 4.917252 3.863944 2.528584 13 C 5.935919 6.851884 6.128269 4.832225 3.542168 14 H 5.020974 6.044264 4.870948 4.265380 2.873614 15 H 6.851884 7.808059 6.945959 5.794125 4.419694 16 H 6.128269 6.945959 6.495071 4.917252 3.829101 6 7 8 9 10 6 H 0.000000 7 C 2.873614 0.000000 8 H 2.522508 2.156501 0.000000 9 H 3.073424 2.169656 1.752655 0.000000 10 H 3.185682 1.085559 3.040860 2.496043 0.000000 11 H 2.668497 1.084770 2.496043 3.058959 1.752655 12 C 4.265380 1.508912 2.741204 2.751825 2.138749 13 C 5.020974 2.505221 3.440695 3.918887 3.225307 14 H 4.876105 2.199104 3.185682 2.668497 2.522508 15 H 6.044264 3.486361 4.251031 4.629885 4.127354 16 H 4.870948 2.763418 3.624574 4.448589 3.546668 11 12 13 14 15 11 H 0.000000 12 C 2.138014 0.000000 13 C 2.634105 1.316131 0.000000 14 H 3.073424 1.076924 2.072581 0.000000 15 H 3.704818 2.091900 1.073381 2.416189 0.000000 16 H 2.445740 2.092521 1.074646 3.042210 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 -2.956243 -0.218950 -0.146530 2 1 0 -3.872959 0.274552 -0.407748 3 1 0 -2.974881 -1.293409 -0.153823 4 6 0 -1.870201 0.454176 0.169086 5 6 0 -0.543872 -0.169748 0.527397 6 1 0 -1.890260 1.530907 0.165355 7 6 0 0.543872 0.169748 -0.527397 8 1 0 -0.210047 0.197588 1.492832 9 1 0 -0.649510 -1.246741 0.602561 10 1 0 0.210047 -0.197588 -1.492832 11 1 0 0.649510 1.246741 -0.602561 12 6 0 1.870201 -0.454176 -0.169086 13 6 0 2.956243 0.218950 0.146530 14 1 0 1.890260 -1.530907 -0.165355 15 1 0 3.872959 -0.274552 0.407748 16 1 0 2.974881 1.293409 0.153823 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053241 1.3639167 1.3466841 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 213.0976929091 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) = -234.609546958 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 0.68471 0.69644 0.70106 Alpha virt. eigenvalues -- 0.75213 0.76897 0.79560 0.84319 0.85744 Alpha virt. eigenvalues -- 0.87448 0.88792 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 4.993751 0.366701 0.370518 0.696107 -0.032575 -0.049094 2 H 0.366701 0.570552 -0.045748 -0.024943 0.005339 -0.008986 3 H 0.370518 -0.045748 0.575951 -0.035490 -0.013615 0.006652 4 C 0.696107 -0.024943 -0.035490 4.758324 0.389218 0.368938 5 C -0.032575 0.005339 -0.013615 0.389218 5.051629 -0.057386 6 H -0.049094 -0.008986 0.006652 0.368938 -0.057386 0.610586 7 C -0.002432 -0.000113 0.000234 -0.043179 0.355126 -0.001888 8 H 0.001487 -0.000224 0.000174 -0.031323 0.364679 -0.002378 9 H -0.007222 0.000047 0.007242 -0.037343 0.369321 0.005550 10 H 0.002029 -0.000066 0.000101 0.000363 -0.043136 -0.000183 11 H 0.000078 0.000005 0.000025 -0.002162 -0.038300 0.003953 12 C -0.000024 0.000002 -0.000013 0.004245 -0.043179 0.000007 13 C -0.000002 0.000000 0.000000 -0.000024 -0.002432 0.000001 14 H 0.000001 0.000000 0.000000 0.000007 -0.001888 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000113 0.000000 16 H 0.000000 0.000000 0.000000 -0.000013 0.000234 0.000000 7 8 9 10 11 12 1 C -0.002432 0.001487 -0.007222 0.002029 0.000078 -0.000024 2 H -0.000113 -0.000224 0.000047 -0.000066 0.000005 0.000002 3 H 0.000234 0.000174 0.007242 0.000101 0.000025 -0.000013 4 C -0.043179 -0.031323 -0.037343 0.000363 -0.002162 0.004245 5 C 0.355126 0.364679 0.369321 -0.043136 -0.038300 -0.043179 6 H -0.001888 -0.002378 0.005550 -0.000183 0.003953 0.000007 7 C 5.051629 -0.043136 -0.038300 0.364679 0.369321 0.389218 8 H -0.043136 0.592129 -0.035778 0.006384 -0.004714 0.000363 9 H -0.038300 -0.035778 0.594867 -0.004714 0.005537 -0.002162 10 H 0.364679 0.006384 -0.004714 0.592129 -0.035778 -0.031323 11 H 0.369321 -0.004714 0.005537 -0.035778 0.594867 -0.037343 12 C 0.389218 0.000363 -0.002162 -0.031323 -0.037343 4.758324 13 C -0.032575 0.002029 0.000078 0.001487 -0.007222 0.696107 14 H -0.057386 -0.000183 0.003953 -0.002378 0.005550 0.368938 15 H 0.005339 -0.000066 0.000005 -0.000224 0.000047 -0.024943 16 H -0.013615 0.000101 0.000025 0.000174 0.007242 -0.035490 13 14 15 16 1 C -0.000002 0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000024 0.000007 0.000002 -0.000013 5 C -0.002432 -0.001888 -0.000113 0.000234 6 H 0.000001 0.000006 0.000000 0.000000 7 C -0.032575 -0.057386 0.005339 -0.013615 8 H 0.002029 -0.000183 -0.000066 0.000101 9 H 0.000078 0.003953 0.000005 0.000025 10 H 0.001487 -0.002378 -0.000224 0.000174 11 H -0.007222 0.005550 0.000047 0.007242 12 C 0.696107 0.368938 -0.024943 -0.035490 13 C 4.993751 -0.049094 0.366701 0.370518 14 H -0.049094 0.610586 -0.008986 0.006652 15 H 0.366701 -0.008986 0.570552 -0.045748 16 H 0.370518 0.006652 -0.045748 0.575951 Mulliken atomic charges: 1 1 C -0.339323 2 H 0.137432 3 H 0.133969 4 C -0.042728 5 C -0.302923 6 H 0.124223 7 C -0.302923 8 H 0.150457 9 H 0.138894 10 H 0.150457 11 H 0.138894 12 C -0.042728 13 C -0.339323 14 H 0.124223 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 -0.067922 4 C 0.081495 5 C -0.013573 7 C -0.013573 12 C 0.081495 13 C -0.067922 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.1606 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= -1014.9048 YYYY= -98.7788 ZZZZ= -86.3313 XXXY= -6.2960 XXXZ= 27.8050 YYYX= 0.9405 YYYZ= 0.2305 ZZZX= -0.1012 ZZZY= 1.1442 XXYY= -182.6309 XXZZ= -209.6561 YYZZ= -33.1645 XXYZ= -1.1649 YYXZ= 0.2582 ZZXY= -0.1614 N-N= 2.130976929091D+02 E-N=-9.683960603013D+02 KE= 2.325014270248D+02 Symmetry AG KE= 1.178149137042D+02 Symmetry AU KE= 1.146865133205D+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 -0.010377680 -0.004742534 -0.002937828 2 1 -0.008663557 0.004420309 -0.002541660 3 1 -0.000128187 -0.010017363 0.000021943 4 6 0.019034688 -0.001574717 0.007180122 5 6 -0.003641569 0.008506730 -0.012490302 6 1 -0.000419747 0.010248487 -0.000314348 7 6 0.003641569 -0.008506730 0.012490302 8 1 0.002843671 0.002113335 0.007755322 9 1 -0.000975771 -0.008108448 0.001376095 10 1 -0.002843671 -0.002113335 -0.007755322 11 1 0.000975771 0.008108448 -0.001376095 12 6 -0.019034688 0.001574717 -0.007180122 13 6 0.010377680 0.004742534 0.002937828 14 1 0.000419747 -0.010248487 0.000314348 15 1 0.008663557 -0.004420309 0.002541660 16 1 0.000128187 0.010017363 -0.000021943 ------------------------------------------------------------------- Cartesian Forces: Max 0.019034688 RMS 0.007201918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022416519 RMS 0.005336306 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=-4.27045998D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02358261 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 1.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02840 0.01005 0.00000 0.02699 0.02699 2.05539 R2 2.03079 0.01002 0.00000 0.02702 0.02702 2.05780 R3 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R4 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R5 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 R6 2.93427 0.00011 0.00000 0.00039 0.00039 2.93466 R7 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R8 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R9 2.05141 0.00849 0.00000 0.02373 0.02373 2.07514 R10 2.04992 0.00824 0.00000 0.02298 0.02298 2.07290 R11 2.85143 -0.00053 0.00000 -0.00166 -0.00166 2.84977 R12 2.48713 0.02242 0.00000 0.03540 0.03540 2.52252 R13 2.03509 0.01026 0.00000 0.02787 0.02787 2.06296 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 2.02998 -0.00011 0.00000 -0.00065 -0.00065 2.02933 A2 2.12699 0.00035 0.00000 0.00214 0.00214 2.12913 A3 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472 A4 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A5 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 A6 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A7 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A8 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A9 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A10 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A11 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A12 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A13 1.89097 -0.00107 0.00000 -0.00497 -0.00499 1.88598 A14 1.90960 -0.00026 0.00000 0.00219 0.00217 1.91177 A15 1.94340 0.00305 0.00000 0.01633 0.01630 1.95970 A16 1.87998 -0.00007 0.00000 -0.00961 -0.00963 1.87035 A17 1.91938 -0.00056 0.00000 -0.00058 -0.00059 1.91879 A18 1.91918 -0.00119 0.00000 -0.00421 -0.00428 1.91491 A19 2.17827 0.00158 0.00000 0.00703 0.00703 2.18530 A20 2.01597 -0.00049 0.00000 -0.00171 -0.00171 2.01426 A21 2.08880 -0.00109 0.00000 -0.00536 -0.00537 2.08344 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 -3.12603 0.00010 0.00000 0.00336 0.00335 -3.12267 D2 -0.00331 0.00003 0.00000 0.00021 0.00021 -0.00311 D3 0.01906 0.00009 0.00000 0.00329 0.00329 0.02235 D4 -3.14141 0.00003 0.00000 0.00014 0.00014 -3.14127 D5 2.00135 0.00029 0.00000 0.01141 0.01139 2.01274 D6 -2.18560 0.00055 0.00000 0.01536 0.01536 -2.17024 D7 -0.11820 -0.00060 0.00000 0.00064 0.00065 -0.11754 D8 -1.12207 0.00036 0.00000 0.01448 0.01447 -1.10760 D9 0.97417 0.00062 0.00000 0.01843 0.01843 0.99260 D10 3.04157 -0.00053 0.00000 0.00372 0.00373 3.04530 D11 -1.02865 0.00050 0.00000 0.00618 0.00616 -1.02249 D12 1.01648 -0.00033 0.00000 -0.00691 -0.00695 1.00953 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 1.02865 -0.00050 0.00000 -0.00618 -0.00616 1.02249 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 -1.01648 0.00033 0.00000 0.00691 0.00695 -1.00953 D20 -2.00135 -0.00029 0.00000 -0.01141 -0.01139 -2.01274 D21 1.12207 -0.00036 0.00000 -0.01448 -0.01447 1.10760 D22 2.18560 -0.00055 0.00000 -0.01536 -0.01536 2.17024 D23 -0.97417 -0.00062 0.00000 -0.01843 -0.01843 -0.99260 D24 0.11820 0.00060 0.00000 -0.00064 -0.00065 0.11754 D25 -3.04157 0.00053 0.00000 -0.00372 -0.00373 -3.04530 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 0.00311 D29 3.14141 -0.00003 0.00000 -0.00014 -0.00014 3.14127 Item Value Threshold Converged? Maximum Force 0.022417 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=-2.162201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986686 -0.224019 -0.145455 2 1 0 -3.914378 0.279236 -0.408398 3 1 0 -3.011223 -1.312681 -0.148680 4 6 0 -1.879408 0.452447 0.167889 5 6 0 -0.551266 -0.168976 0.520069 6 1 0 -1.898223 1.543923 0.159063 7 6 0 0.551266 0.168976 -0.520069 8 1 0 -0.216486 0.193710 1.501010 9 1 0 -0.661034 -1.257639 0.597675 10 1 0 0.216486 -0.193710 -1.501010 11 1 0 0.661034 1.257639 -0.597675 12 6 0 1.879408 -0.452447 -0.167889 13 6 0 2.986686 0.224019 0.145455 14 1 0 1.898223 -1.543923 -0.159063 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011223 1.312681 0.148680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087665 0.000000 3 H 1.088943 1.848605 0.000000 4 C 1.334861 2.122077 2.120589 0.000000 5 C 2.525317 3.517594 2.794043 1.508031 0.000000 6 H 2.098356 2.446697 3.081178 1.091674 2.208765 7 C 3.579369 4.468400 3.876153 2.542010 1.552957 8 H 3.249516 4.162638 3.577883 2.146966 1.098118 9 H 2.651277 3.736096 2.466468 2.143255 1.096931 10 H 3.478327 4.299013 3.674099 2.755996 2.162132 11 H 3.963038 4.682680 4.504843 2.772772 2.180424 12 C 4.871504 5.844755 4.965747 3.880757 2.542010 13 C 5.997211 6.923473 6.198619 4.871504 3.579369 14 H 5.060106 6.096918 4.914900 4.285194 2.889930 15 H 6.923473 7.891037 7.024407 5.844755 4.468400 16 H 6.198619 7.024407 6.576535 4.965747 3.876153 6 7 8 9 10 6 H 0.000000 7 C 2.889930 0.000000 8 H 2.540106 2.162132 0.000000 9 H 3.093827 2.180424 1.766366 0.000000 10 H 3.201126 1.098118 3.057725 2.511268 0.000000 11 H 2.684103 1.096931 2.511268 3.082750 1.766366 12 C 4.285194 1.508031 2.755996 2.772772 2.146966 13 C 5.060106 2.525317 3.478327 3.963038 3.249516 14 H 4.903978 2.208765 3.201126 2.684103 2.540106 15 H 6.096918 3.517594 4.299013 4.682680 4.162638 16 H 4.914900 2.794043 3.674099 4.504843 3.577883 11 12 13 14 15 11 H 0.000000 12 C 2.143255 0.000000 13 C 2.651277 1.334861 0.000000 14 H 3.093827 1.091674 2.098356 0.000000 15 H 3.736096 2.122077 1.087665 2.446697 0.000000 16 H 2.466468 2.120589 1.088943 3.081178 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 -2.986686 -0.224019 -0.145455 2 1 0 -3.914378 0.279236 -0.408398 3 1 0 -3.011223 -1.312681 -0.148680 4 6 0 -1.879408 0.452447 0.167889 5 6 0 -0.551266 -0.168976 0.520069 6 1 0 -1.898223 1.543923 0.159063 7 6 0 0.551266 0.168976 -0.520069 8 1 0 -0.216486 0.193710 1.501010 9 1 0 -0.661034 -1.257639 0.597675 10 1 0 0.216486 -0.193710 -1.501010 11 1 0 0.661034 1.257639 -0.597675 12 6 0 1.879408 -0.452447 -0.167889 13 6 0 2.986686 0.224019 0.145455 14 1 0 1.898223 -1.543923 -0.159063 15 1 0 3.914378 -0.279236 0.408398 16 1 0 3.011223 1.312681 0.148680 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8635561 1.3408389 1.3227249 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 211.4188906581 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) = -234.611612479 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 0.000548965 0.000960030 0.000245155 2 1 0.000530914 0.000032441 0.000320303 3 1 0.000348230 0.000287412 0.000044734 4 6 0.000956120 -0.001787420 0.000346646 5 6 -0.001053403 0.001717864 -0.002956373 6 1 -0.000668389 -0.000003599 -0.000371681 7 6 0.001053403 -0.001717864 0.002956373 8 1 -0.000041380 -0.000276911 0.000764872 9 1 0.000188461 -0.000443028 0.000374510 10 1 0.000041380 0.000276911 -0.000764872 11 1 -0.000188461 0.000443028 -0.000374510 12 6 -0.000956120 0.001787420 -0.000346646 13 6 -0.000548965 -0.000960030 -0.000245155 14 1 0.000668389 0.000003599 0.000371681 15 1 -0.000530914 -0.000032441 -0.000320303 16 1 -0.000348230 -0.000287412 -0.000044734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002956373 RMS 0.000924773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001975002 RMS 0.000581611 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=-9.79879203D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01843. Iteration 1 RMS(Cart)= 0.00874298 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 1.19D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00051 -0.00050 -0.00033 -0.00083 2.05456 R2 2.05780 -0.00030 -0.00050 0.00025 -0.00025 2.05756 R3 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R4 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R5 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 R6 2.93466 -0.00152 -0.00001 -0.00542 -0.00543 2.92924 R7 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R8 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R9 2.07514 0.00058 -0.00044 0.00252 0.00208 2.07723 R10 2.07290 0.00045 -0.00042 0.00212 0.00170 2.07460 R11 2.84977 -0.00185 0.00003 -0.00584 -0.00581 2.84395 R12 2.52252 -0.00198 -0.00065 -0.00171 -0.00236 2.52016 R13 2.06296 0.00001 -0.00051 0.00110 0.00059 2.06356 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 2.02933 0.00044 0.00001 0.00268 0.00270 2.03203 A2 2.12913 -0.00018 -0.00004 -0.00105 -0.00109 2.12804 A3 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12310 A4 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A5 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 A6 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A7 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A8 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A9 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A10 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A11 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A12 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A13 1.88598 0.00012 0.00009 0.00116 0.00125 1.88723 A14 1.91177 -0.00009 -0.00004 0.00034 0.00029 1.91207 A15 1.95970 0.00036 -0.00030 0.00336 0.00306 1.96276 A16 1.87035 -0.00024 0.00018 -0.00540 -0.00522 1.86513 A17 1.91879 -0.00021 0.00001 -0.00110 -0.00109 1.91770 A18 1.91491 0.00003 0.00008 0.00122 0.00129 1.91620 A19 2.18530 -0.00001 -0.00013 0.00026 0.00013 2.18542 A20 2.01426 0.00077 0.00003 0.00467 0.00470 2.01896 A21 2.08344 -0.00076 0.00010 -0.00487 -0.00477 2.07867 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 -3.12267 -0.00017 -0.00006 -0.00588 -0.00594 -3.12861 D2 -0.00311 -0.00010 0.00000 -0.00245 -0.00246 -0.00556 D3 0.02235 -0.00008 -0.00006 -0.00305 -0.00311 0.01924 D4 -3.14127 -0.00001 0.00000 0.00038 0.00037 -3.14090 D5 2.01274 0.00010 -0.00021 0.01741 0.01721 2.02995 D6 -2.17024 0.00035 -0.00028 0.02034 0.02006 -2.15018 D7 -0.11754 -0.00005 -0.00001 0.01384 0.01383 -0.10372 D8 -1.10760 0.00004 -0.00027 0.01421 0.01394 -1.09366 D9 0.99260 0.00029 -0.00034 0.01714 0.01679 1.00939 D10 3.04530 -0.00011 -0.00007 0.01063 0.01056 3.05586 D11 -1.02249 0.00005 -0.00011 0.00154 0.00142 -1.02107 D12 1.00953 -0.00022 0.00013 -0.00406 -0.00394 1.00559 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 1.02249 -0.00005 0.00011 -0.00154 -0.00142 1.02107 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 -1.00953 0.00022 -0.00013 0.00406 0.00394 -1.00559 D20 -2.01274 -0.00010 0.00021 -0.01741 -0.01721 -2.02995 D21 1.10760 -0.00004 0.00027 -0.01421 -0.01394 1.09366 D22 2.17024 -0.00035 0.00028 -0.02034 -0.02006 2.15018 D23 -0.99260 -0.00029 0.00034 -0.01714 -0.01679 -1.00939 D24 0.11754 0.00005 0.00001 -0.01384 -0.01383 0.10372 D25 -3.04530 0.00011 0.00007 -0.01063 -0.01056 -3.05586 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 0.00311 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=-5.058670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987729 -0.223907 -0.142818 2 1 0 -3.914947 0.281393 -0.401664 3 1 0 -3.013660 -1.312404 -0.139450 4 6 0 -1.878208 0.450488 0.161599 5 6 0 -0.553898 -0.171349 0.514322 6 1 0 -1.899099 1.542160 0.145765 7 6 0 0.553898 0.171349 -0.514322 8 1 0 -0.225566 0.183402 1.501559 9 1 0 -0.662808 -1.261303 0.587591 10 1 0 0.225566 -0.183402 -1.501559 11 1 0 0.662808 1.261303 -0.587591 12 6 0 1.878208 -0.450488 -0.161599 13 6 0 2.987729 0.223907 0.142818 14 1 0 1.899099 -1.542160 -0.145765 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 1.087227 0.000000 3 H 1.088811 1.849666 0.000000 4 C 1.333611 2.119945 2.118413 0.000000 5 C 2.521533 3.512927 2.789239 1.504955 0.000000 6 H 2.094610 2.439847 3.077683 1.091987 2.209415 7 C 3.582928 4.471619 3.881949 2.539671 1.550085 8 H 3.240282 4.152516 3.564241 2.144307 1.099221 9 H 2.648575 3.732954 2.461241 2.142171 1.097829 10 H 3.488994 4.309251 3.690876 2.755680 2.161362 11 H 3.966118 4.685150 4.510123 2.770463 2.178779 12 C 4.871246 5.844135 4.967268 3.876451 2.539671 13 C 5.999020 6.924356 6.201339 4.871246 3.582928 14 H 5.061511 6.098685 4.918132 4.281725 2.886526 15 H 6.924356 7.891090 7.025765 5.844135 4.471619 16 H 6.201339 7.025765 6.579969 4.967268 3.881949 6 7 8 9 10 6 H 0.000000 7 C 2.886526 0.000000 8 H 2.546589 2.161362 0.000000 9 H 3.095647 2.178779 1.764565 0.000000 10 H 3.194596 1.099221 3.058886 2.513091 0.000000 11 H 2.679563 1.097829 2.513091 3.082507 1.764565 12 C 4.281725 1.504955 2.755680 2.770463 2.144307 13 C 5.061511 2.521533 3.488994 3.966118 3.240282 14 H 4.901462 2.209415 3.194596 2.679563 2.546589 15 H 6.098685 3.512927 4.309251 4.685150 4.152516 16 H 4.918132 2.789239 3.690876 4.510123 3.564241 11 12 13 14 15 11 H 0.000000 12 C 2.142171 0.000000 13 C 2.648575 1.333611 0.000000 14 H 3.095647 1.091987 2.094610 0.000000 15 H 3.732954 2.119945 1.087227 2.439847 0.000000 16 H 2.461241 2.118413 1.088811 3.077683 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 -2.987729 -0.223907 -0.142818 2 1 0 -3.914947 0.281393 -0.401664 3 1 0 -3.013660 -1.312404 -0.139450 4 6 0 -1.878208 0.450488 0.161599 5 6 0 -0.553898 -0.171349 0.514322 6 1 0 -1.899099 1.542160 0.145765 7 6 0 0.553898 0.171349 -0.514322 8 1 0 -0.225566 0.183402 1.501559 9 1 0 -0.662808 -1.261303 0.587591 10 1 0 0.225566 -0.183402 -1.501559 11 1 0 0.662808 1.261303 -0.587591 12 6 0 1.878208 -0.450488 -0.161599 13 6 0 2.987729 0.223907 0.142818 14 1 0 1.899099 -1.542160 -0.145765 15 1 0 3.914947 -0.281393 0.401664 16 1 0 3.013660 1.312404 0.139450 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0032637 1.3411168 1.3222544 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 211.5715549843 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) = -234.611679288 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 -0.000276416 0.000057920 0.000121460 2 1 0.000231142 -0.000049427 0.000102017 3 1 0.000071391 0.000189842 -0.000048712 4 6 0.000290847 -0.000293844 0.000188153 5 6 -0.000127229 0.000549872 -0.000952850 6 1 -0.000115300 -0.000135415 -0.000178346 7 6 0.000127229 -0.000549872 0.000952850 8 1 -0.000045123 -0.000183685 0.000192407 9 1 0.000021243 0.000014011 0.000095354 10 1 0.000045123 0.000183685 -0.000192407 11 1 -0.000021243 -0.000014011 -0.000095354 12 6 -0.000290847 0.000293844 -0.000188153 13 6 0.000276416 -0.000057920 -0.000121460 14 1 0.000115300 0.000135415 0.000178346 15 1 -0.000231142 0.000049427 -0.000102017 16 1 -0.000071391 -0.000189842 0.000048712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952850 RMS 0.000272571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000399990 RMS 0.000140718 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 0.09175 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=-4.63827840D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50040 -0.50040 Iteration 1 RMS(Cart)= 0.01124736 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 1.91D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05456 -0.00024 -0.00041 -0.00040 -0.00082 2.05374 R2 2.05756 -0.00019 -0.00012 -0.00040 -0.00052 2.05703 R3 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R4 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 R6 2.92924 -0.00040 -0.00271 -0.00029 -0.00301 2.92623 R7 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R8 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R9 2.07723 0.00010 0.00104 -0.00004 0.00101 2.07823 R10 2.07460 -0.00001 0.00085 -0.00038 0.00047 2.07506 R11 2.84395 -0.00031 -0.00291 0.00053 -0.00238 2.84157 R12 2.52016 -0.00016 -0.00118 0.00085 -0.00033 2.51983 R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06342 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 2.03203 0.00008 0.00135 -0.00016 0.00119 2.03322 A2 2.12804 -0.00006 -0.00055 -0.00019 -0.00074 2.12730 A3 2.12310 -0.00002 -0.00081 0.00036 -0.00045 2.12265 A4 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A5 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 A6 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A7 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A8 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A9 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A10 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A11 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A12 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A13 1.88723 -0.00004 0.00063 -0.00017 0.00045 1.88768 A14 1.91207 -0.00003 0.00015 0.00038 0.00052 1.91259 A15 1.96276 0.00033 0.00153 0.00215 0.00367 1.96643 A16 1.86513 -0.00006 -0.00261 -0.00136 -0.00397 1.86116 A17 1.91770 -0.00010 -0.00055 -0.00011 -0.00066 1.91704 A18 1.91620 -0.00011 0.00065 -0.00104 -0.00040 1.91579 A19 2.18542 0.00015 0.00006 0.00107 0.00113 2.18656 A20 2.01896 0.00009 0.00235 -0.00060 0.00175 2.02070 A21 2.07867 -0.00024 -0.00239 -0.00046 -0.00285 2.07582 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 -3.12861 -0.00004 -0.00297 0.00008 -0.00288 -3.13149 D2 -0.00556 -0.00002 -0.00123 0.00034 -0.00089 -0.00646 D3 0.01924 -0.00007 -0.00155 -0.00231 -0.00387 0.01538 D4 -3.14090 -0.00005 0.00019 -0.00206 -0.00187 3.14041 D5 2.02995 0.00009 0.00861 0.01254 0.02116 2.05110 D6 -2.15018 0.00019 0.01004 0.01367 0.02371 -2.12647 D7 -0.10372 -0.00002 0.00692 0.01133 0.01825 -0.08546 D8 -1.09366 0.00007 0.00698 0.01229 0.01927 -1.07440 D9 1.00939 0.00017 0.00840 0.01342 0.02182 1.03121 D10 3.05586 -0.00003 0.00528 0.01108 0.01636 3.07222 D11 -1.02107 0.00006 0.00071 0.00111 0.00182 -1.01924 D12 1.00559 -0.00006 -0.00197 -0.00040 -0.00237 1.00322 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 1.02107 -0.00006 -0.00071 -0.00111 -0.00182 1.01924 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 -1.00559 0.00006 0.00197 0.00040 0.00237 -1.00322 D20 -2.02995 -0.00009 -0.00861 -0.01254 -0.02116 -2.05110 D21 1.09366 -0.00007 -0.00698 -0.01229 -0.01927 1.07440 D22 2.15018 -0.00019 -0.01004 -0.01367 -0.02371 2.12647 D23 -1.00939 -0.00017 -0.00840 -0.01342 -0.02182 -1.03121 D24 0.10372 0.00002 -0.00692 -0.01133 -0.01825 0.08546 D25 -3.05586 0.00003 -0.00528 -0.01108 -0.01636 -3.07222 D26 3.12861 0.00004 0.00297 -0.00008 0.00288 3.13149 D27 -0.01924 0.00007 0.00155 0.00231 0.00387 -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=-1.621332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993470 -0.224470 -0.138485 2 1 0 -3.919362 0.283124 -0.395767 3 1 0 -3.022961 -1.312552 -0.127726 4 6 0 -1.879783 0.447617 0.154852 5 6 0 -0.557351 -0.174820 0.508188 6 1 0 -1.899223 1.539065 0.129467 7 6 0 0.557351 0.174820 -0.508188 8 1 0 -0.235899 0.170451 1.501625 9 1 0 -0.666133 -1.265486 0.574423 10 1 0 0.235899 -0.170451 -1.501625 11 1 0 0.666133 1.265486 -0.574423 12 6 0 1.879783 -0.447617 -0.154852 13 6 0 2.993470 0.224470 0.138485 14 1 0 1.899223 -1.539065 -0.129467 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 1.086794 0.000000 3 H 1.088535 1.849747 0.000000 4 C 1.333435 2.118991 2.117759 0.000000 5 C 2.520978 3.511405 2.788916 1.503695 0.000000 6 H 2.092661 2.436026 3.075818 1.091916 2.209401 7 C 3.592276 4.479434 3.895595 2.540406 1.548493 8 H 3.232665 4.144960 3.552717 2.143122 1.099754 9 H 2.647348 3.731348 2.459648 2.140959 1.098076 10 H 3.505694 4.323754 3.716472 2.757178 2.160697 11 H 3.975262 4.692944 4.522746 2.771721 2.177944 12 C 4.878387 5.849966 4.978528 3.877073 2.540406 13 C 6.010135 6.933695 6.215364 4.878387 3.592276 14 H 5.066230 6.103051 4.927394 4.278858 2.881410 15 H 6.933695 7.898909 7.037728 5.849966 4.479434 16 H 6.215364 7.037728 6.596181 4.978528 3.895595 6 7 8 9 10 6 H 0.000000 7 C 2.881410 0.000000 8 H 2.553932 2.160697 0.000000 9 H 3.095803 2.177944 1.762588 0.000000 10 H 3.184595 1.099754 3.059136 2.514506 0.000000 11 H 2.674203 1.098076 2.514506 3.082304 1.762588 12 C 4.278858 1.503695 2.757178 2.771721 2.143122 13 C 5.066230 2.520978 3.505694 3.975262 3.232665 14 H 4.895929 2.209401 3.184595 2.674203 2.553932 15 H 6.103051 3.511405 4.323754 4.692944 4.144960 16 H 4.927394 2.788916 3.716472 4.522746 3.552717 11 12 13 14 15 11 H 0.000000 12 C 2.140959 0.000000 13 C 2.647348 1.333435 0.000000 14 H 3.095803 1.091916 2.092661 0.000000 15 H 3.731348 2.118991 1.086794 2.436026 0.000000 16 H 2.459648 2.117759 1.088535 3.075818 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 -2.993470 -0.224470 -0.138485 2 1 0 -3.919362 0.283124 -0.395767 3 1 0 -3.022961 -1.312552 -0.127726 4 6 0 -1.879783 0.447617 0.154852 5 6 0 -0.557351 -0.174820 0.508188 6 1 0 -1.899223 1.539065 0.129467 7 6 0 0.557351 0.174820 -0.508188 8 1 0 -0.235899 0.170451 1.501625 9 1 0 -0.666133 -1.265486 0.574423 10 1 0 0.235899 -0.170451 -1.501625 11 1 0 0.666133 1.265486 -0.574423 12 6 0 1.879783 -0.447617 -0.154852 13 6 0 2.993470 0.224470 0.138485 14 1 0 1.899223 -1.539065 -0.129467 15 1 0 3.919362 -0.283124 0.395767 16 1 0 3.022961 1.312552 0.127726 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1656674 1.3376746 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 211.5520312236 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 = 0.6243D-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 -0.000032466 -0.000150376 0.000069404 2 1 -0.000037864 0.000000845 0.000022194 3 1 -0.000048046 0.000001176 -0.000030675 4 6 -0.000187503 0.000243043 -0.000139024 5 6 0.000321967 -0.000217857 0.000245248 6 1 0.000112248 -0.000029099 -0.000013910 7 6 -0.000321967 0.000217857 -0.000245248 8 1 -0.000064965 -0.000003281 -0.000044923 9 1 -0.000021692 0.000064566 -0.000080546 10 1 0.000064965 0.000003281 0.000044923 11 1 0.000021692 -0.000064566 0.000080546 12 6 0.000187503 -0.000243043 0.000139024 13 6 0.000032466 0.000150376 -0.000069404 14 1 -0.000112248 0.000029099 0.000013910 15 1 0.000037864 -0.000000845 -0.000022194 16 1 0.000048046 -0.000001176 0.000030675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321967 RMS 0.000127394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224054 RMS 0.000062746 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 0.35803 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=-6.78350477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35997 -0.47861 0.11864 Iteration 1 RMS(Cart)= 0.00604120 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 4.85D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05373 R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699 R3 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R4 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R5 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 R6 2.92623 0.00000 -0.00044 -0.00035 -0.00079 2.92544 R7 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R8 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R9 2.07823 -0.00006 0.00012 -0.00003 0.00008 2.07832 R10 2.07506 -0.00007 -0.00003 0.00000 -0.00003 2.07503 R11 2.84157 0.00022 -0.00017 0.00036 0.00019 2.84176 R12 2.51983 0.00016 0.00016 -0.00003 0.00013 2.51996 R13 2.06342 -0.00003 -0.00012 0.00008 -0.00003 2.06339 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 2.03322 -0.00005 0.00011 -0.00014 -0.00003 2.03319 A2 2.12730 -0.00002 -0.00014 -0.00018 -0.00032 2.12698 A3 2.12265 0.00007 0.00003 0.00032 0.00035 2.12300 A4 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A5 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 A6 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A7 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A8 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A9 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A10 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A11 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A12 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A13 1.88768 0.00003 0.00001 0.00040 0.00041 1.88810 A14 1.91259 0.00002 0.00015 0.00013 0.00028 1.91287 A15 1.96643 -0.00004 0.00096 -0.00074 0.00021 1.96664 A16 1.86116 0.00002 -0.00081 0.00067 -0.00014 1.86102 A17 1.91704 -0.00002 -0.00011 -0.00045 -0.00056 1.91648 A18 1.91579 -0.00001 -0.00030 0.00008 -0.00022 1.91557 A19 2.18656 0.00000 0.00039 -0.00028 0.00011 2.18667 A20 2.02070 -0.00011 0.00007 -0.00035 -0.00028 2.02043 A21 2.07582 0.00011 -0.00046 0.00065 0.00019 2.07601 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 -3.13149 -0.00003 -0.00033 -0.00231 -0.00264 -3.13413 D2 -0.00646 -0.00001 -0.00003 -0.00033 -0.00036 -0.00681 D3 0.01538 -0.00003 -0.00102 -0.00112 -0.00215 0.01323 D4 3.14041 0.00000 -0.00072 0.00085 0.00014 3.14055 D5 2.05110 0.00005 0.00557 0.00630 0.01187 2.06297 D6 -2.12647 0.00004 0.00615 0.00599 0.01215 -2.11432 D7 -0.08546 0.00005 0.00493 0.00659 0.01152 -0.07395 D8 -1.07440 0.00002 0.00528 0.00437 0.00965 -1.06475 D9 1.03121 0.00002 0.00586 0.00407 0.00993 1.04114 D10 3.07222 0.00003 0.00464 0.00466 0.00930 3.08151 D11 -1.01924 -0.00003 0.00049 -0.00077 -0.00028 -1.01952 D12 1.00322 0.00002 -0.00039 0.00032 -0.00007 1.00316 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 1.01924 0.00003 -0.00049 0.00077 0.00028 1.01952 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 -1.00322 -0.00002 0.00039 -0.00032 0.00007 -1.00316 D20 -2.05110 -0.00005 -0.00557 -0.00630 -0.01187 -2.06297 D21 1.07440 -0.00002 -0.00528 -0.00437 -0.00965 1.06475 D22 2.12647 -0.00004 -0.00615 -0.00599 -0.01215 2.11432 D23 -1.03121 -0.00002 -0.00586 -0.00407 -0.00993 -1.04114 D24 0.08546 -0.00005 -0.00493 -0.00659 -0.01152 0.07395 D25 -3.07222 -0.00003 -0.00464 -0.00466 -0.00930 -3.08151 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=-2.414590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996418 -0.224936 -0.136507 2 1 0 -3.922016 0.283698 -0.392750 3 1 0 -3.028368 -1.312871 -0.121182 4 6 0 -1.880513 0.446224 0.150773 5 6 0 -0.558788 -0.177182 0.505467 6 1 0 -1.897728 1.537581 0.121031 7 6 0 0.558788 0.177182 -0.505467 8 1 0 -0.241203 0.163990 1.501609 9 1 0 -0.667563 -1.268115 0.566858 10 1 0 0.241203 -0.163990 -1.501609 11 1 0 0.667563 1.268115 -0.566858 12 6 0 1.880513 -0.446224 -0.150773 13 6 0 2.996418 0.224936 0.136507 14 1 0 1.897728 -1.537581 -0.121031 15 1 0 3.922016 -0.283698 0.392750 16 1 0 3.028368 1.312871 0.121182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086785 0.000000 3 H 1.088512 1.849700 0.000000 4 C 1.333503 2.118860 2.118006 0.000000 5 C 2.521201 3.511482 2.789499 1.503795 0.000000 6 H 2.092824 2.435968 3.076052 1.091898 2.209290 7 C 3.596849 4.483487 3.903284 2.540320 1.548075 8 H 3.228916 4.141414 3.547233 2.142837 1.099799 9 H 2.646982 3.731011 2.459432 2.140872 1.098061 10 H 3.514173 4.331557 3.730362 2.757609 2.160674 11 H 3.979844 4.697194 4.529904 2.771857 2.177774 12 C 4.881970 5.853263 4.984884 3.877204 2.540320 13 C 6.015897 6.938898 6.223288 4.881970 3.596849 14 H 5.067143 6.104122 4.931219 4.276033 2.877091 15 H 6.938898 7.903657 7.044940 5.853263 4.483487 16 H 6.223288 7.044940 6.605856 4.984884 3.903284 6 7 8 9 10 6 H 0.000000 7 C 2.877091 0.000000 8 H 2.556720 2.160674 0.000000 9 H 3.095803 2.177774 1.762518 0.000000 10 H 3.178573 1.099799 3.059346 2.514657 0.000000 11 H 2.669554 1.098061 2.514657 3.082262 1.762518 12 C 4.276033 1.503795 2.757609 2.771857 2.142837 13 C 5.067143 2.521201 3.514173 3.979844 3.228916 14 H 4.890879 2.209290 3.178573 2.669554 2.556720 15 H 6.104122 3.511482 4.331557 4.697194 4.141414 16 H 4.931219 2.789499 3.730362 4.529904 3.547233 11 12 13 14 15 11 H 0.000000 12 C 2.140872 0.000000 13 C 2.646982 1.333503 0.000000 14 H 3.095803 1.091898 2.092824 0.000000 15 H 3.731011 2.118860 1.086785 2.435968 0.000000 16 H 2.459432 2.118006 1.088512 3.076052 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 -2.996418 -0.224936 -0.136507 2 1 0 -3.922016 0.283698 -0.392750 3 1 0 -3.028368 -1.312871 -0.121182 4 6 0 -1.880513 0.446224 0.150773 5 6 0 -0.558788 -0.177182 0.505467 6 1 0 -1.897728 1.537581 0.121031 7 6 0 0.558788 0.177182 -0.505467 8 1 0 -0.241203 0.163990 1.501609 9 1 0 -0.667563 -1.268115 0.566858 10 1 0 0.241203 -0.163990 -1.501609 11 1 0 0.667563 1.268115 -0.566858 12 6 0 1.880513 -0.446224 -0.150773 13 6 0 2.996418 0.224936 0.136507 14 1 0 1.897728 -1.537581 -0.121031 15 1 0 3.922016 -0.283698 0.392750 16 1 0 3.028368 1.312871 0.121182 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2390045 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 211.5194938596 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 0.000030547 -0.000046447 0.000066055 2 1 -0.000042979 -0.000005906 -0.000021387 3 1 -0.000024963 -0.000005118 -0.000021330 4 6 -0.000226827 0.000129055 -0.000047924 5 6 0.000183611 -0.000186003 0.000221074 6 1 0.000081316 -0.000015099 -0.000004225 7 6 -0.000183611 0.000186003 -0.000221074 8 1 -0.000032568 0.000013931 -0.000053000 9 1 -0.000015310 0.000050311 -0.000059166 10 1 0.000032568 -0.000013931 0.000053000 11 1 0.000015310 -0.000050311 0.000059166 12 6 0.000226827 -0.000129055 0.000047924 13 6 -0.000030547 0.000046447 -0.000066055 14 1 -0.000081316 0.000015099 0.000004225 15 1 0.000042979 0.000005906 0.000021387 16 1 0.000024963 0.000005118 0.000021330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226827 RMS 0.000094796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195782 RMS 0.000046247 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 0.27538 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=-3.23477447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50983 -0.46036 -0.15869 0.10922 Iteration 1 RMS(Cart)= 0.00308988 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 2.45D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05373 0.00004 0.00004 0.00007 0.00012 2.05384 R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698 R3 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R4 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 R6 2.92544 0.00009 0.00004 0.00009 0.00013 2.92557 R7 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R8 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R9 2.07832 -0.00005 -0.00013 -0.00001 -0.00015 2.07817 R10 2.07503 -0.00005 -0.00018 0.00000 -0.00018 2.07486 R11 2.84176 0.00020 0.00061 0.00013 0.00074 2.84250 R12 2.51996 0.00006 0.00031 -0.00028 0.00003 2.51998 R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333 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 2.03319 -0.00004 -0.00025 -0.00001 -0.00027 2.03292 A2 2.12698 0.00002 -0.00008 0.00014 0.00006 2.12704 A3 2.12300 0.00002 0.00033 -0.00012 0.00022 2.12322 A4 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A5 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 A6 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A7 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A8 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A9 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A10 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A11 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A12 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A13 1.88810 0.00000 0.00010 0.00007 0.00017 1.88827 A14 1.91287 0.00000 0.00014 -0.00003 0.00011 1.91298 A15 1.96664 -0.00001 -0.00004 -0.00010 -0.00014 1.96650 A16 1.86102 0.00003 0.00030 0.00025 0.00055 1.86157 A17 1.91648 -0.00001 -0.00020 -0.00023 -0.00043 1.91605 A18 1.91557 -0.00001 -0.00027 0.00006 -0.00021 1.91536 A19 2.18667 0.00000 0.00010 -0.00010 0.00000 2.18667 A20 2.02043 -0.00008 -0.00057 -0.00004 -0.00061 2.01982 A21 2.07601 0.00008 0.00048 0.00013 0.00061 2.07662 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 -3.13413 0.00002 -0.00084 0.00099 0.00015 -3.13398 D2 -0.00681 0.00001 0.00004 0.00007 0.00011 -0.00671 D3 0.01323 -0.00001 -0.00095 0.00018 -0.00077 0.01246 D4 3.14055 -0.00002 -0.00006 -0.00075 -0.00081 3.13974 D5 2.06297 0.00001 0.00522 0.00052 0.00573 2.06871 D6 -2.11432 0.00000 0.00517 0.00038 0.00555 -2.10877 D7 -0.07395 0.00002 0.00526 0.00058 0.00584 -0.06810 D8 -1.06475 0.00002 0.00435 0.00141 0.00577 -1.05899 D9 1.04114 0.00001 0.00431 0.00128 0.00559 1.04672 D10 3.08151 0.00003 0.00440 0.00148 0.00588 3.08739 D11 -1.01952 -0.00002 -0.00021 -0.00031 -0.00052 -1.02004 D12 1.00316 0.00002 0.00028 0.00001 0.00029 1.00345 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 1.01952 0.00002 0.00021 0.00031 0.00052 1.02004 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 -1.00316 -0.00002 -0.00028 -0.00001 -0.00029 -1.00345 D20 -2.06297 -0.00001 -0.00522 -0.00052 -0.00573 -2.06871 D21 1.06475 -0.00002 -0.00435 -0.00141 -0.00577 1.05899 D22 2.11432 0.00000 -0.00517 -0.00038 -0.00555 2.10877 D23 -1.04114 -0.00001 -0.00431 -0.00128 -0.00559 -1.04672 D24 0.07395 -0.00002 -0.00526 -0.00058 -0.00584 0.06810 D25 -3.08151 -0.00003 -0.00440 -0.00148 -0.00588 -3.08739 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 0.008147 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-7.513515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896493 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998074 0.225148 0.135176 14 1 0 1.896493 -1.536804 -0.116720 15 1 0 3.923401 -0.283812 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 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 C 2.521566 3.511947 2.789977 1.504189 0.000000 6 H 2.093181 2.436626 3.076374 1.091866 2.209212 7 C 3.599293 4.485443 3.907332 2.540582 1.548145 8 H 3.227244 4.140283 3.544708 2.142810 1.099721 9 H 2.646953 3.731095 2.459484 2.140992 1.097967 10 H 3.518497 4.335060 3.737376 2.758120 2.160806 11 H 3.982291 4.699329 4.533647 2.772200 2.177847 12 C 4.884192 5.855201 4.988496 3.877826 2.540582 13 C 6.019107 6.941771 6.227585 4.884192 3.599293 14 H 5.067305 6.104228 4.932840 4.274430 2.874355 15 H 6.941771 7.906275 7.048860 5.855201 4.485443 16 H 6.227585 7.048860 6.611027 4.988496 3.907332 6 7 8 9 10 6 H 0.000000 7 C 2.874355 0.000000 8 H 2.558075 2.160806 0.000000 9 H 3.095721 2.177847 1.762741 0.000000 10 H 3.174981 1.099721 3.059442 2.514560 0.000000 11 H 2.666615 1.097967 2.514560 3.082263 1.762741 12 C 4.274430 1.504189 2.758120 2.772200 2.142810 13 C 5.067305 2.521566 3.518497 3.982291 3.227244 14 H 4.887567 2.209212 3.174981 2.666615 2.558075 15 H 6.104228 3.511947 4.335060 4.699329 4.140283 16 H 4.932840 2.789977 3.737376 4.533647 3.544708 11 12 13 14 15 11 H 0.000000 12 C 2.140992 0.000000 13 C 2.646953 1.333517 0.000000 14 H 3.095721 1.091866 2.093181 0.000000 15 H 3.731095 2.118957 1.086846 2.436626 0.000000 16 H 2.459484 2.118140 1.088507 3.076374 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 -2.998074 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896493 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998074 0.225148 0.135176 14 1 0 1.896493 -1.536804 -0.116720 15 1 0 3.923401 -0.283812 0.392010 16 1 0 3.031268 1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706359 1.3349196 1.3145438 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 211.4886140604 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 0.000014486 0.000014270 -0.000005774 2 1 -0.000009444 -0.000006615 0.000009474 3 1 -0.000002818 -0.000005126 0.000005246 4 6 -0.000020609 -0.000005999 -0.000027302 5 6 0.000014855 -0.000015746 0.000035907 6 1 0.000008230 0.000002203 0.000016258 7 6 -0.000014855 0.000015746 -0.000035907 8 1 0.000008518 -0.000003551 -0.000002373 9 1 -0.000001374 0.000004094 -0.000008751 10 1 -0.000008518 0.000003551 0.000002373 11 1 0.000001374 -0.000004094 0.000008751 12 6 0.000020609 0.000005999 0.000027302 13 6 -0.000014486 -0.000014270 0.000005774 14 1 -0.000008230 -0.000002203 -0.000016258 15 1 0.000009444 0.000006615 -0.000009474 16 1 0.000002818 0.000005126 -0.000005246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035907 RMS 0.000013257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015206 RMS 0.000006452 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=-8.65067132D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90428 0.19932 -0.13754 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 9.25D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00000 0.00002 0.00000 0.00001 2.05385 R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699 R3 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R4 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 R6 2.92557 0.00000 0.00003 0.00000 0.00003 2.92560 R7 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R9 2.07817 0.00000 -0.00002 0.00001 -0.00001 2.07816 R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483 R11 2.84250 0.00001 0.00005 0.00002 0.00007 2.84258 R12 2.51998 0.00000 0.00003 -0.00004 -0.00001 2.51997 R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333 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 2.03292 -0.00001 -0.00003 -0.00003 -0.00006 2.03287 A2 2.12704 0.00001 -0.00001 0.00009 0.00008 2.12712 A3 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319 A4 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A5 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 A6 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A7 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A8 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A9 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A10 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A11 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A12 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A13 1.88827 0.00000 0.00001 -0.00002 -0.00002 1.88825 A14 1.91298 0.00000 0.00000 -0.00002 -0.00002 1.91297 A15 1.96650 -0.00002 -0.00010 0.00000 -0.00010 1.96640 A16 1.86157 0.00000 0.00009 0.00000 0.00009 1.86166 A17 1.91605 0.00001 0.00001 0.00007 0.00008 1.91613 A18 1.91536 0.00000 0.00001 -0.00004 -0.00003 1.91533 A19 2.18667 0.00000 -0.00003 0.00002 -0.00001 2.18666 A20 2.01982 -0.00001 -0.00005 -0.00003 -0.00008 2.01974 A21 2.07662 0.00001 0.00008 0.00002 0.00009 2.07671 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 -3.13398 -0.00001 -0.00017 -0.00004 -0.00021 -3.13419 D2 -0.00671 0.00000 -0.00001 0.00001 0.00000 -0.00671 D3 0.01246 0.00000 -0.00001 0.00005 0.00004 0.01251 D4 3.13974 0.00001 0.00015 0.00010 0.00025 3.13999 D5 2.06871 0.00000 -0.00010 0.00004 -0.00006 2.06864 D6 -2.10877 0.00000 -0.00016 0.00007 -0.00009 -2.10886 D7 -0.06810 0.00001 -0.00004 0.00009 0.00005 -0.06806 D8 -1.05899 0.00000 -0.00026 -0.00001 -0.00027 -1.05925 D9 1.04672 -0.00001 -0.00031 0.00002 -0.00029 1.04643 D10 3.08739 0.00000 -0.00020 0.00004 -0.00016 3.08723 D11 -1.02004 0.00000 -0.00005 0.00008 0.00003 -1.02001 D12 1.00345 0.00001 0.00006 0.00006 0.00012 1.00356 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 1.02004 0.00000 0.00005 -0.00008 -0.00003 1.02001 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 -1.00345 -0.00001 -0.00006 -0.00006 -0.00012 -1.00356 D20 -2.06871 0.00000 0.00010 -0.00004 0.00006 -2.06864 D21 1.05899 0.00000 0.00026 0.00001 0.00027 1.05925 D22 2.10877 0.00000 0.00016 -0.00007 0.00009 2.10886 D23 -1.04672 0.00001 0.00031 -0.00002 0.00029 -1.04643 D24 0.06810 -0.00001 0.00004 -0.00009 -0.00005 0.06806 D25 -3.08739 0.00000 0.00020 -0.00004 0.00016 -3.08723 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=-1.588868D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0919 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5481 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0997 -DE/DX = 0.0 ! ! R8 R(5,9) 1.098 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,11) 1.098 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5042 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3335 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4778 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8701 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6516 -DE/DX = 0.0 ! ! A4 A(1,4,5) 125.2867 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.9815 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.7271 -DE/DX = 0.0 ! ! A7 A(4,5,7) 112.672 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.7814 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.7419 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.1899 -DE/DX = 0.0 ! ! A11 A(7,5,9) 109.6058 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.6601 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.1899 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.6058 -DE/DX = 0.0 ! ! A15 A(5,7,12) 112.672 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.6601 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.7814 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.7419 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.2867 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.7271 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9815 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8701 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6516 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4778 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.564 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3843 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.714 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8938 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 118.5281 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -120.8236 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -3.9021 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -60.6754 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 59.9729 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 176.8944 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -58.4441 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) 57.4933 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 180.0 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 180.0 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -64.0626 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) 58.4441 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) 64.0626 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 180.0 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -57.4933 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -118.5281 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 60.6754 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 120.8236 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -59.9729 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 3.9021 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -176.8944 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.564 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.714 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3843 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.8938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998074 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896493 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998074 0.225148 0.135176 14 1 0 1.896493 -1.536804 -0.116720 15 1 0 3.923401 -0.283812 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 1.086846 0.000000 3 H 1.088507 1.849594 0.000000 4 C 1.333517 2.118957 2.118140 0.000000 5 C 2.521566 3.511947 2.789977 1.504189 0.000000 6 H 2.093181 2.436626 3.076374 1.091866 2.209212 7 C 3.599293 4.485443 3.907332 2.540582 1.548145 8 H 3.227244 4.140283 3.544708 2.142810 1.099721 9 H 2.646953 3.731095 2.459484 2.140992 1.097967 10 H 3.518497 4.335060 3.737376 2.758120 2.160806 11 H 3.982291 4.699329 4.533647 2.772200 2.177847 12 C 4.884192 5.855201 4.988496 3.877826 2.540582 13 C 6.019107 6.941771 6.227585 4.884192 3.599293 14 H 5.067305 6.104228 4.932840 4.274430 2.874355 15 H 6.941771 7.906275 7.048860 5.855201 4.485443 16 H 6.227585 7.048860 6.611027 4.988496 3.907332 6 7 8 9 10 6 H 0.000000 7 C 2.874355 0.000000 8 H 2.558075 2.160806 0.000000 9 H 3.095721 2.177847 1.762741 0.000000 10 H 3.174981 1.099721 3.059442 2.514560 0.000000 11 H 2.666615 1.097967 2.514560 3.082263 1.762741 12 C 4.274430 1.504189 2.758120 2.772200 2.142810 13 C 5.067305 2.521566 3.518497 3.982291 3.227244 14 H 4.887567 2.209212 3.174981 2.666615 2.558075 15 H 6.104228 3.511947 4.335060 4.699329 4.140283 16 H 4.932840 2.789977 3.737376 4.533647 3.544708 11 12 13 14 15 11 H 0.000000 12 C 2.140992 0.000000 13 C 2.646953 1.333517 0.000000 14 H 3.095721 1.091866 2.093181 0.000000 15 H 3.731095 2.118957 1.086846 2.436626 0.000000 16 H 2.459484 2.118140 1.088507 3.076374 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 -2.998074 -0.225148 -0.135176 2 1 0 -3.923401 0.283812 -0.392010 3 1 0 -3.031268 -1.313008 -0.117672 4 6 0 -1.881123 0.445530 0.149215 5 6 0 -0.559400 -0.178579 0.504350 6 1 0 -1.896493 1.536804 0.116720 7 6 0 0.559400 0.178579 -0.504350 8 1 0 -0.243603 0.160677 1.501628 9 1 0 -0.668198 -1.269577 0.562826 10 1 0 0.243603 -0.160677 -1.501628 11 1 0 0.668198 1.269577 -0.562826 12 6 0 1.881123 -0.445530 -0.149215 13 6 0 2.998074 0.225148 0.135176 14 1 0 1.896493 -1.536804 -0.116720 15 1 0 3.923401 -0.283812 0.392010 16 1 0 3.031268 1.313008 0.117672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706359 1.3349196 1.3145438 ********************************************************************** 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 5.007037 0.365378 0.368722 0.684998 -0.032351 -0.047490 2 H 0.365378 0.568443 -0.043775 -0.024702 0.004904 -0.008201 3 H 0.368722 -0.043775 0.574895 -0.035273 -0.012410 0.006120 4 C 0.684998 -0.024702 -0.035273 4.770363 0.388354 0.367102 5 C -0.032351 0.004904 -0.012410 0.388354 5.054573 -0.056889 6 H -0.047490 -0.008201 0.006120 0.367102 -0.056889 0.610139 7 C -0.001603 -0.000103 0.000191 -0.041045 0.351923 -0.002103 8 H 0.000825 -0.000207 0.000154 -0.032383 0.363102 -0.001959 9 H -0.006777 0.000054 0.007090 -0.037936 0.367797 0.005400 10 H 0.001655 -0.000051 0.000066 0.000499 -0.043998 -0.000168 11 H 0.000082 0.000005 0.000020 -0.002063 -0.038447 0.004040 12 C -0.000045 0.000002 -0.000008 0.003961 -0.041045 0.000030 13 C -0.000001 0.000000 0.000000 -0.000045 -0.001603 0.000000 14 H 0.000000 0.000000 0.000000 0.000030 -0.002103 0.000006 15 H 0.000000 0.000000 0.000000 0.000002 -0.000103 0.000000 16 H 0.000000 0.000000 0.000000 -0.000008 0.000191 0.000000 7 8 9 10 11 12 1 C -0.001603 0.000825 -0.006777 0.001655 0.000082 -0.000045 2 H -0.000103 -0.000207 0.000054 -0.000051 0.000005 0.000002 3 H 0.000191 0.000154 0.007090 0.000066 0.000020 -0.000008 4 C -0.041045 -0.032383 -0.037936 0.000499 -0.002063 0.003961 5 C 0.351923 0.363102 0.367797 -0.043998 -0.038447 -0.041045 6 H -0.002103 -0.001959 0.005400 -0.000168 0.004040 0.000030 7 C 5.054573 -0.043998 -0.038447 0.363102 0.367797 0.388354 8 H -0.043998 0.596267 -0.035492 0.006300 -0.004591 0.000499 9 H -0.038447 -0.035492 0.597700 -0.004591 0.005352 -0.002063 10 H 0.363102 0.006300 -0.004591 0.596267 -0.035492 -0.032383 11 H 0.367797 -0.004591 0.005352 -0.035492 0.597700 -0.037936 12 C 0.388354 0.000499 -0.002063 -0.032383 -0.037936 4.770363 13 C -0.032351 0.001655 0.000082 0.000825 -0.006777 0.684998 14 H -0.056889 -0.000168 0.004040 -0.001959 0.005400 0.367102 15 H 0.004904 -0.000051 0.000005 -0.000207 0.000054 -0.024702 16 H -0.012410 0.000066 0.000020 0.000154 0.007090 -0.035273 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000045 0.000030 0.000002 -0.000008 5 C -0.001603 -0.002103 -0.000103 0.000191 6 H 0.000000 0.000006 0.000000 0.000000 7 C -0.032351 -0.056889 0.004904 -0.012410 8 H 0.001655 -0.000168 -0.000051 0.000066 9 H 0.000082 0.004040 0.000005 0.000020 10 H 0.000825 -0.001959 -0.000207 0.000154 11 H -0.006777 0.005400 0.000054 0.007090 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.340432 2 H 0.138252 3 H 0.134207 4 C -0.041853 5 C -0.301896 6 H 0.123974 7 C -0.301896 8 H 0.149982 9 H 0.137767 10 H 0.149982 11 H 0.137767 12 C -0.041853 13 C -0.340432 14 H 0.123974 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 -0.067973 4 C 0.082121 5 C -0.014148 7 C -0.014148 12 C 0.082121 13 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= 2.0404 XXYY= -187.2619 XXZZ= -215.7664 YYZZ= -33.3414 XXYZ= -1.7319 YYXZ= 0.3405 ZZXY= -0.8851 N-N= 2.114886140604D+02 E-N=-9.649438917950D+02 KE= 2.322230967381D+02 Symmetry AG KE= 1.176805842099D+02 Symmetry AU KE= 1.145425125282D+02 1|1|UNPC-CHWS-LAP68|FOpt|RB3LYP|6-31G(d)|C6H10|WX610|23-Oct-2012|0||# opt b3lyp/6-31g(d) geom=connectivity||1,5-haxadiene(anti) optimisation ||0,1|C,-2.9980743505,-0.2251476888,-0.135175586|H,-3.9234008412,0.283 8124014,-0.3920100998|H,-3.0312676363,-1.3130078115,-0.1176715937|C,-1 .8811225605,0.4455295592,0.1492149097|C,-0.5593998432,-0.1785794164,0. 5043501959|H,-1.8964934625,1.5368040264,0.116719732|C,0.5593998436,0.1 785794164,-0.5043501941|H,-0.2436026757,0.1606770753,1.5016283479|H,-0 .668198263,-1.2695765272,0.5628258188|H,0.2436026761,-0.1606770753,-1. 5016283462|H,0.6681982635,1.2695765272,-0.5628258171|C,1.8811225609,-0 .4455295592,-0.1492149079|C,2.9980743509,0.2251476888,0.1351755878|H,1 .8964934629,-1.5368040264,-0.1167197302|H,3.9234008416,-0.2838124014,0 .3920101015|H,3.0312676367,1.3130078115,0.1176715954||Version=EM64W-G0 9RevC.01|State=1-AG|HF=-234.6117028|RMSD=7.758e-009|RMSF=1.326e-005|Di pole=0.,0.,0.|Quadrupole=-0.1058629,1.8406913,-1.7348284,-0.0638073,0. 8563355,0.0774435|PG=CI [X(C6H10)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 2 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 12:51:53 2012.