Entering Link 1 = C:\G09W\l1.exe PID= 4488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Nov-2011 ****************************************** %chk=D:\3rdyearlab\repotimised_anti2.chk ----------------------------------- # opt b3lyp/6-31g 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=6,11=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=6,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95624 -0.21886 -0.14667 C -1.87017 0.45414 0.16915 H -3.87277 0.27477 -0.40826 H -2.97499 -1.29333 -0.15412 H -1.89017 1.53089 0.1657 C -0.54393 -0.16979 0.52762 H -0.21005 0.19773 1.49295 H -0.6494 -1.24678 0.60297 C 0.54393 0.16979 -0.52762 H 0.21005 -0.19773 -1.49295 H 0.6494 1.24678 -0.60297 C 1.87017 -0.45414 -0.16915 C 2.95624 0.21886 0.14667 H 1.89017 -1.53089 -0.1657 H 3.87277 -0.27477 0.40826 H 2.97499 1.29333 0.15412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0747 estimate D2E/DX2 ! ! R4 R(2,5) 1.0769 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0855 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0855 estimate D2E/DX2 ! ! R10 R(9,11) 1.0848 estimate D2E/DX2 ! ! R11 R(9,12) 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) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.866 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.824 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3099 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.68 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.8116 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5006 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.9749 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.9734 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3346 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7143 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3449 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4125 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.3449 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4125 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3346 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7143 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9749 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9734 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8116 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5006 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.68 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.866 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.824 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3099 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.1573 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.0902 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9808 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0863 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -125.2441 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.7827 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 114.6576 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 55.783 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 174.2445 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -64.3153 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -58.9431 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 58.2335 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.8233 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.9431 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 62.8233 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2335 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -114.6576 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 64.3153 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.2441 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.783 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 6.7827 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -174.2445 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.0902 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -1.0863 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1573 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9808 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 -2.956244 -0.218862 -0.146668 2 6 0 -1.870166 0.454139 0.169145 3 1 0 -3.872772 0.274772 -0.408259 4 1 0 -2.974990 -1.293335 -0.154118 5 1 0 -1.890173 1.530892 0.165703 6 6 0 -0.543927 -0.169789 0.527622 7 1 0 -0.210054 0.197733 1.492951 8 1 0 -0.649400 -1.246781 0.602972 9 6 0 0.543927 0.169789 -0.527622 10 1 0 0.210054 -0.197733 -1.492951 11 1 0 0.649400 1.246781 -0.602972 12 6 0 1.870166 -0.454139 -0.169145 13 6 0 2.956244 0.218862 0.146668 14 1 0 1.890173 -1.530892 -0.165703 15 1 0 3.872772 -0.274772 0.408259 16 1 0 2.974990 1.293335 0.154118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316143 0.000000 3 H 1.073372 2.091889 0.000000 4 H 1.074662 2.092558 1.824708 0.000000 5 H 2.072612 1.076944 2.416189 3.042264 0.000000 6 C 2.505264 1.508874 3.486361 2.763547 2.199017 7 H 3.225440 2.138733 4.127473 3.546970 2.522240 8 H 2.634409 2.138132 3.705110 2.446166 3.073465 9 C 3.542227 2.528673 4.419559 3.829232 2.873699 10 H 3.440693 2.741317 4.250798 3.624544 3.185942 11 H 3.918800 2.751847 4.629552 4.448580 2.668522 12 C 4.832194 3.863871 5.793947 4.917318 4.265281 13 C 5.935922 4.832194 6.851754 6.128357 5.020910 14 H 5.020910 4.265281 6.044070 4.870973 4.875998 15 H 6.851754 5.793947 7.807826 6.945904 6.044070 16 H 6.128357 4.917318 6.945904 6.495240 4.870973 6 7 8 9 10 6 C 0.000000 7 H 1.085542 0.000000 8 H 1.084765 1.752629 0.000000 9 C 1.553152 2.156846 2.170010 0.000000 10 H 2.156846 3.041133 2.496408 1.085542 0.000000 11 H 2.170010 2.496408 3.059254 1.084765 1.752629 12 C 2.528673 2.741317 2.751847 1.508874 2.138733 13 C 3.542227 3.440693 3.918800 2.505264 3.225440 14 H 2.873699 3.185942 2.668522 2.199017 2.522240 15 H 4.419559 4.250798 4.629552 3.486361 4.127473 16 H 3.829232 3.624544 4.448580 2.763547 3.546970 11 12 13 14 15 11 H 0.000000 12 C 2.138132 0.000000 13 C 2.634409 1.316143 0.000000 14 H 3.073465 1.076944 2.072612 0.000000 15 H 3.705110 2.091889 1.073372 2.416189 0.000000 16 H 2.446166 2.092558 1.074662 3.042264 1.824708 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 -2.956244 -0.218862 -0.146668 2 6 0 -1.870166 0.454139 0.169145 3 1 0 -3.872772 0.274772 -0.408259 4 1 0 -2.974990 -1.293335 -0.154118 5 1 0 -1.890173 1.530892 0.165703 6 6 0 -0.543927 -0.169789 0.527622 7 1 0 -0.210054 0.197733 1.492951 8 1 0 -0.649400 -1.246781 0.602972 9 6 0 0.543927 0.169789 -0.527622 10 1 0 0.210054 -0.197733 -1.492951 11 1 0 0.649400 1.246781 -0.602972 12 6 0 1.870166 -0.454139 -0.169145 13 6 0 2.956244 0.218862 0.146668 14 1 0 1.890173 -1.530892 -0.165703 15 1 0 3.872772 -0.274772 0.408259 16 1 0 2.974990 1.293335 0.154118 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9008969 1.3638945 1.3467036 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0922300370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557105236 A.U. after 13 cycles Convg = 0.2375D-08 -V/T = 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17992 -10.17990 -10.17862 -10.17851 -10.16620 Alpha occ. eigenvalues -- -10.16620 -0.81459 -0.77661 -0.71652 -0.63462 Alpha occ. eigenvalues -- -0.56062 -0.55132 -0.48197 -0.46364 -0.44484 Alpha occ. eigenvalues -- -0.40528 -0.40443 -0.38294 -0.35183 -0.34131 Alpha occ. eigenvalues -- -0.32688 -0.26401 -0.24939 Alpha virt. eigenvalues -- 0.02318 0.03307 0.11039 0.11726 0.13204 Alpha virt. eigenvalues -- 0.15038 0.15614 0.16253 0.19148 0.19228 Alpha virt. eigenvalues -- 0.19725 0.20876 0.24103 0.29808 0.31775 Alpha virt. eigenvalues -- 0.37882 0.38372 0.50822 0.52696 0.54486 Alpha virt. eigenvalues -- 0.55119 0.57349 0.59551 0.62658 0.62798 Alpha virt. eigenvalues -- 0.66329 0.67514 0.70943 0.71516 0.73280 Alpha virt. eigenvalues -- 0.77173 0.80026 0.82140 0.86077 0.88069 Alpha virt. eigenvalues -- 0.91131 0.91508 0.95373 0.96585 0.97884 Alpha virt. eigenvalues -- 0.98278 1.00360 1.01666 1.03994 1.15606 Alpha virt. eigenvalues -- 1.23490 1.24685 1.37360 1.39248 1.43268 Alpha virt. eigenvalues -- 1.62235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985711 0.660014 0.367117 0.377153 -0.047338 -0.039172 2 C 0.660014 4.844002 -0.026517 -0.040950 0.372554 0.350100 3 H 0.367117 -0.026517 0.584155 -0.043009 -0.008334 0.005277 4 H 0.377153 -0.040950 -0.043009 0.586813 0.006135 -0.012796 5 H -0.047338 0.372554 -0.008334 0.006135 0.610764 -0.054054 6 C -0.039172 0.350100 0.005277 -0.012796 -0.054054 5.130997 7 H 0.001569 -0.035313 -0.000234 0.000213 -0.002635 0.367669 8 H -0.005621 -0.044633 0.000116 0.006369 0.005200 0.376169 9 C -0.002066 -0.046916 -0.000118 0.000236 -0.001978 0.309644 10 H 0.002111 0.000399 -0.000073 0.000114 -0.000253 -0.046176 11 H 0.000081 -0.001752 0.000009 0.000021 0.003852 -0.041975 12 C -0.000057 0.005390 0.000003 -0.000009 0.000041 -0.046916 13 C -0.000001 -0.000057 0.000000 0.000000 0.000002 -0.002066 14 H 0.000002 0.000041 0.000000 -0.000001 0.000004 -0.001978 15 H 0.000000 0.000003 0.000000 0.000000 0.000000 -0.000118 16 H 0.000000 -0.000009 0.000000 0.000000 -0.000001 0.000236 7 8 9 10 11 12 1 C 0.001569 -0.005621 -0.002066 0.002111 0.000081 -0.000057 2 C -0.035313 -0.044633 -0.046916 0.000399 -0.001752 0.005390 3 H -0.000234 0.000116 -0.000118 -0.000073 0.000009 0.000003 4 H 0.000213 0.006369 0.000236 0.000114 0.000021 -0.000009 5 H -0.002635 0.005200 -0.001978 -0.000253 0.003852 0.000041 6 C 0.367669 0.376169 0.309644 -0.046176 -0.041975 -0.046916 7 H 0.605469 -0.037042 -0.046176 0.006429 -0.005057 0.000399 8 H -0.037042 0.608153 -0.041975 -0.005057 0.005572 -0.001752 9 C -0.046176 -0.041975 5.130997 0.367669 0.376169 0.350100 10 H 0.006429 -0.005057 0.367669 0.605469 -0.037042 -0.035313 11 H -0.005057 0.005572 0.376169 -0.037042 0.608153 -0.044633 12 C 0.000399 -0.001752 0.350100 -0.035313 -0.044633 4.844002 13 C 0.002111 0.000081 -0.039172 0.001569 -0.005621 0.660014 14 H -0.000253 0.003852 -0.054054 -0.002635 0.005200 0.372554 15 H -0.000073 0.000009 0.005277 -0.000234 0.000116 -0.026517 16 H 0.000114 0.000021 -0.012796 0.000213 0.006369 -0.040950 13 14 15 16 1 C -0.000001 0.000002 0.000000 0.000000 2 C -0.000057 0.000041 0.000003 -0.000009 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000002 0.000004 0.000000 -0.000001 6 C -0.002066 -0.001978 -0.000118 0.000236 7 H 0.002111 -0.000253 -0.000073 0.000114 8 H 0.000081 0.003852 0.000009 0.000021 9 C -0.039172 -0.054054 0.005277 -0.012796 10 H 0.001569 -0.002635 -0.000234 0.000213 11 H -0.005621 0.005200 0.000116 0.006369 12 C 0.660014 0.372554 -0.026517 -0.040950 13 C 4.985711 -0.047338 0.367117 0.377153 14 H -0.047338 0.610764 -0.008334 0.006135 15 H 0.367117 -0.008334 0.584155 -0.043009 16 H 0.377153 0.006135 -0.043009 0.586813 Mulliken atomic charges: 1 1 C -0.299503 2 C -0.036355 3 H 0.121607 4 H 0.119710 5 H 0.116041 6 C -0.294843 7 H 0.142809 8 H 0.130534 9 C -0.294843 10 H 0.142809 11 H 0.130534 12 C -0.036355 13 C -0.299503 14 H 0.116041 15 H 0.121607 16 H 0.119710 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058186 2 C 0.079686 6 C -0.021500 9 C -0.021500 12 C 0.079686 13 C -0.058186 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 908.6323 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= -38.6593 YY= -35.8312 ZZ= -40.5249 XY= -0.1817 XZ= 1.1960 YZ= 0.2261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3209 YY= 2.5073 ZZ= -2.1864 XY= -0.1817 XZ= 1.1960 YZ= 0.2261 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= -1020.5043 YYYY= -99.1384 ZZZZ= -86.7162 XXXY= -6.2158 XXXZ= 27.9106 YYYX= 0.8959 YYYZ= 0.2678 ZZZX= -0.0936 ZZZY= 1.0327 XXYY= -183.2468 XXZZ= -210.5438 YYZZ= -33.2358 XXYZ= -1.0762 YYXZ= 0.3191 ZZXY= -0.1019 N-N= 2.130922300370D+02 E-N=-9.691931027340D+02 KE= 2.334757660754D+02 Symmetry AG KE= 1.183172417364D+02 Symmetry AU KE= 1.151585243390D+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 -0.015590228 -0.007943415 -0.004421721 2 6 0.021721570 0.002475965 0.008010933 3 1 -0.008319526 0.003606049 -0.002441571 4 1 -0.000581370 -0.009444676 -0.000101893 5 1 0.000152028 0.010176794 -0.000113042 6 6 -0.004657213 0.008048003 -0.010381342 7 1 0.003150706 0.002163323 0.008087361 8 1 -0.000841427 -0.008519248 0.001320677 9 6 0.004657213 -0.008048003 0.010381342 10 1 -0.003150706 -0.002163323 -0.008087361 11 1 0.000841427 0.008519248 -0.001320677 12 6 -0.021721570 -0.002475965 -0.008010933 13 6 0.015590228 0.007943415 0.004421721 14 1 -0.000152028 -0.010176794 0.000113042 15 1 0.008319526 -0.003606049 0.002441571 16 1 0.000581370 0.009444676 0.000101893 ------------------------------------------------------------------- Cartesian Forces: Max 0.021721570 RMS 0.007901592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028930153 RMS 0.006192697 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04207 Eigenvalues --- 0.04207 0.05449 0.05449 0.09090 0.09090 Eigenvalues --- 0.12674 0.12674 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27385 0.31464 0.31464 Eigenvalues --- 0.35333 0.35333 0.35425 0.35425 0.36366 Eigenvalues --- 0.36366 0.36647 0.36647 0.36807 0.36807 Eigenvalues --- 0.62902 0.62902 RFO step: Lambda=-5.36654624D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03006859 RMS(Int)= 0.00009920 Iteration 2 RMS(Cart)= 0.00009718 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001804 ClnCor: largest displacement from symmetrization is 2.43D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48715 0.02893 0.00000 0.04560 0.04560 2.53275 R2 2.02838 0.00936 0.00000 0.02506 0.02506 2.05344 R3 2.03082 0.00945 0.00000 0.02542 0.02542 2.05624 R4 2.03513 0.01017 0.00000 0.02757 0.02757 2.06270 R5 2.85136 0.00162 0.00000 0.00505 0.00505 2.85641 R6 2.05138 0.00889 0.00000 0.02479 0.02479 2.07617 R7 2.04991 0.00863 0.00000 0.02400 0.02400 2.07391 R8 2.93503 0.00331 0.00000 0.01187 0.01187 2.94690 R9 2.05138 0.00889 0.00000 0.02479 0.02479 2.07617 R10 2.04991 0.00863 0.00000 0.02400 0.02400 2.07391 R11 2.85136 0.00162 0.00000 0.00505 0.00505 2.85641 R12 2.48715 0.02893 0.00000 0.04560 0.04560 2.53275 R13 2.03513 0.01017 0.00000 0.02757 0.02757 2.06270 R14 2.02838 0.00936 0.00000 0.02506 0.02506 2.05344 R15 2.03082 0.00945 0.00000 0.02542 0.02542 2.05624 A1 2.12696 0.00078 0.00000 0.00474 0.00474 2.13171 A2 2.12623 0.00002 0.00000 0.00015 0.00015 2.12638 A3 2.02999 -0.00081 0.00000 -0.00489 -0.00489 2.02510 A4 2.08881 -0.00052 0.00000 -0.00180 -0.00180 2.08701 A5 2.17837 0.00166 0.00000 0.00736 0.00736 2.18573 A6 2.01586 -0.00114 0.00000 -0.00558 -0.00558 2.01028 A7 1.91942 -0.00055 0.00000 0.00076 0.00076 1.92018 A8 1.91940 -0.00124 0.00000 -0.00400 -0.00405 1.91535 A9 1.94316 0.00352 0.00000 0.01853 0.01849 1.96165 A10 1.87997 0.00000 0.00000 -0.00993 -0.00995 1.87001 A11 1.89098 -0.00130 0.00000 -0.00620 -0.00624 1.88473 A12 1.90961 -0.00054 0.00000 -0.00013 -0.00017 1.90944 A13 1.89098 -0.00130 0.00000 -0.00620 -0.00624 1.88473 A14 1.90961 -0.00054 0.00000 -0.00013 -0.00017 1.90944 A15 1.94316 0.00352 0.00000 0.01853 0.01849 1.96165 A16 1.87997 0.00000 0.00000 -0.00993 -0.00995 1.87001 A17 1.91942 -0.00055 0.00000 0.00076 0.00076 1.92018 A18 1.91940 -0.00124 0.00000 -0.00400 -0.00405 1.91535 A19 2.17837 0.00166 0.00000 0.00736 0.00736 2.18573 A20 2.01586 -0.00114 0.00000 -0.00558 -0.00558 2.01028 A21 2.08881 -0.00052 0.00000 -0.00180 -0.00180 2.08701 A22 2.12696 0.00078 0.00000 0.00474 0.00474 2.13171 A23 2.12623 0.00002 0.00000 0.00015 0.00015 2.12638 A24 2.02999 -0.00081 0.00000 -0.00489 -0.00489 2.02510 D1 -0.00274 0.00004 0.00000 0.00078 0.00078 -0.00196 D2 -3.12571 0.00008 0.00000 0.00233 0.00233 -3.12338 D3 -3.14126 0.00005 0.00000 0.00103 0.00103 -3.14022 D4 0.01896 0.00009 0.00000 0.00258 0.00258 0.02154 D5 -2.18592 0.00056 0.00000 0.01559 0.01560 -2.17032 D6 -0.11838 -0.00053 0.00000 0.00144 0.00144 -0.11694 D7 2.00115 0.00028 0.00000 0.01087 0.01085 2.01200 D8 0.97360 0.00059 0.00000 0.01705 0.01706 0.99066 D9 3.04114 -0.00050 0.00000 0.00289 0.00290 3.04404 D10 -1.12251 0.00031 0.00000 0.01233 0.01231 -1.11020 D11 -1.02875 0.00065 0.00000 0.00841 0.00838 -1.02037 D12 1.01637 -0.00038 0.00000 -0.00704 -0.00707 1.00930 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 -1.09647 -0.00104 0.00000 -0.01546 -0.01545 -1.11193 D16 1.02875 -0.00065 0.00000 -0.00841 -0.00838 1.02037 D17 1.09647 0.00104 0.00000 0.01546 0.01545 1.11193 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01637 0.00038 0.00000 0.00704 0.00707 -1.00930 D20 -2.00115 -0.00028 0.00000 -0.01087 -0.01085 -2.01200 D21 1.12251 -0.00031 0.00000 -0.01233 -0.01231 1.11020 D22 2.18592 -0.00056 0.00000 -0.01559 -0.01560 2.17032 D23 -0.97360 -0.00059 0.00000 -0.01705 -0.01706 -0.99066 D24 0.11838 0.00053 0.00000 -0.00144 -0.00144 0.11694 D25 -3.04114 0.00050 0.00000 -0.00289 -0.00290 -3.04404 D26 3.12571 -0.00008 0.00000 -0.00233 -0.00233 3.12338 D27 -0.01896 -0.00009 0.00000 -0.00258 -0.00258 -0.02154 D28 0.00274 -0.00004 0.00000 -0.00078 -0.00078 0.00196 D29 3.14126 -0.00005 0.00000 -0.00103 -0.00103 3.14022 Item Value Threshold Converged? Maximum Force 0.028930 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.100099 0.001800 NO RMS Displacement 0.030057 0.001200 NO Predicted change in Energy=-2.722121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997667 -0.224915 -0.146348 2 6 0 -1.885791 0.454173 0.168151 3 1 0 -3.925742 0.275480 -0.409129 4 1 0 -3.023974 -1.312706 -0.150315 5 1 0 -1.901083 1.545579 0.161609 6 6 0 -0.554492 -0.168254 0.521716 7 1 0 -0.218482 0.194420 1.502849 8 1 0 -0.663514 -1.257521 0.599443 9 6 0 0.554492 0.168254 -0.521716 10 1 0 0.218482 -0.194420 -1.502849 11 1 0 0.663514 1.257521 -0.599443 12 6 0 1.885791 -0.454173 -0.168151 13 6 0 2.997667 0.224915 0.146348 14 1 0 1.901083 -1.545579 -0.161609 15 1 0 3.925742 -0.275480 0.409129 16 1 0 3.023974 1.312706 0.150315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340276 0.000000 3 H 1.086633 2.127576 0.000000 4 H 1.088116 2.125733 1.844587 0.000000 5 H 2.105228 1.091532 2.457262 3.086741 0.000000 6 C 2.533500 1.511549 3.525435 2.803522 2.209119 7 H 3.258767 2.151468 4.172051 3.588198 2.540807 8 H 2.659088 2.147061 3.742918 2.477288 3.095261 9 C 3.593511 2.551989 4.482931 3.890578 2.897207 10 H 3.490651 2.764214 4.311800 3.686927 3.207892 11 H 3.975822 2.780921 4.697009 4.517228 2.690601 12 C 4.888885 3.893973 5.862114 4.984294 4.295133 13 C 6.019307 4.888885 6.945841 6.221933 5.073671 14 H 5.073671 4.295133 6.109780 4.930572 4.910824 15 H 6.945841 5.862114 7.913210 7.048927 6.109780 16 H 6.221933 4.984294 7.048927 6.600063 4.930572 6 7 8 9 10 6 C 0.000000 7 H 1.098662 0.000000 8 H 1.097465 1.767011 0.000000 9 C 1.559434 2.167265 2.184804 0.000000 10 H 2.167265 3.062084 2.515498 1.098662 0.000000 11 H 2.184804 2.515498 3.086060 1.097465 1.767011 12 C 2.551989 2.764214 2.780921 1.511549 2.151468 13 C 3.593511 3.490651 3.975822 2.533500 3.258767 14 H 2.897207 3.207892 2.690601 2.209119 2.540807 15 H 4.482931 4.311800 4.697009 3.525435 4.172051 16 H 3.890578 3.686927 4.517228 2.803522 3.588198 11 12 13 14 15 11 H 0.000000 12 C 2.147061 0.000000 13 C 2.659088 1.340276 0.000000 14 H 3.095261 1.091532 2.105228 0.000000 15 H 3.742918 2.127576 1.086633 2.457262 0.000000 16 H 2.477288 2.125733 1.088116 3.086741 1.844587 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 -2.997667 -0.224915 -0.146348 2 6 0 -1.885791 0.454173 0.168151 3 1 0 -3.925742 0.275480 -0.409129 4 1 0 -3.023974 -1.312706 -0.150315 5 1 0 -1.901083 1.545579 0.161609 6 6 0 -0.554492 -0.168254 0.521716 7 1 0 -0.218482 0.194420 1.502849 8 1 0 -0.663514 -1.257521 0.599443 9 6 0 0.554492 0.168254 -0.521716 10 1 0 0.218482 -0.194420 -1.502849 11 1 0 0.663514 1.257521 -0.599443 12 6 0 1.885791 -0.454173 -0.168151 13 6 0 2.997667 0.224915 0.146348 14 1 0 1.901083 -1.545579 -0.161609 15 1 0 3.925742 -0.275480 0.409129 16 1 0 3.023974 1.312706 0.150315 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8056901 1.3314073 1.3135960 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.8431969463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559598166 A.U. after 11 cycles Convg = 0.3028D-08 -V/T = 2.0062 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 0.001372716 0.001209820 0.000504179 2 6 0.000555474 -0.001805917 -0.000015626 3 1 0.000483599 0.000191340 0.000320248 4 1 0.000462361 0.000179198 0.000054365 5 1 -0.000741572 -0.000008233 -0.000395737 6 6 -0.001421146 0.001206358 -0.002471262 7 1 0.000000261 -0.000181610 0.000693855 8 1 0.000283671 -0.000518107 0.000285237 9 6 0.001421146 -0.001206358 0.002471262 10 1 -0.000000261 0.000181610 -0.000693855 11 1 -0.000283671 0.000518107 -0.000285237 12 6 -0.000555474 0.001805917 0.000015626 13 6 -0.001372716 -0.001209820 -0.000504179 14 1 0.000741572 0.000008233 0.000395737 15 1 -0.000483599 -0.000191340 -0.000320248 16 1 -0.000462361 -0.000179198 -0.000054365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471262 RMS 0.000890403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002929091 RMS 0.000715409 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= -2.49D-03 DEPred=-2.72D-03 R= 9.16D-01 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D-01 3.6049D-01 Trust test= 9.16D-01 RLast= 1.20D-01 DXMaxT set to 3.60D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00647 0.00649 0.01718 0.01718 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04078 Eigenvalues --- 0.04079 0.05390 0.05421 0.09264 0.09264 Eigenvalues --- 0.12798 0.12814 0.15976 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16068 0.21938 0.21958 Eigenvalues --- 0.22000 0.22097 0.27494 0.31195 0.31464 Eigenvalues --- 0.34748 0.35333 0.35385 0.35425 0.36361 Eigenvalues --- 0.36366 0.36647 0.36680 0.36807 0.37134 Eigenvalues --- 0.62902 0.68076 RFO step: Lambda=-9.75334329D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.05274. Iteration 1 RMS(Cart)= 0.00812397 RMS(Int)= 0.00002606 Iteration 2 RMS(Cart)= 0.00003481 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53275 -0.00293 -0.00241 -0.00131 -0.00371 2.52904 R2 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 R3 2.05624 -0.00019 -0.00134 0.00122 -0.00012 2.05612 R4 2.06270 0.00001 -0.00145 0.00187 0.00041 2.06311 R5 2.85641 -0.00208 -0.00027 -0.00592 -0.00618 2.85023 R6 2.07617 0.00056 -0.00131 0.00317 0.00186 2.07803 R7 2.07391 0.00051 -0.00127 0.00296 0.00170 2.07561 R8 2.94690 -0.00146 -0.00063 -0.00427 -0.00490 2.94200 R9 2.07617 0.00056 -0.00131 0.00317 0.00186 2.07803 R10 2.07391 0.00051 -0.00127 0.00296 0.00170 2.07561 R11 2.85641 -0.00208 -0.00027 -0.00592 -0.00618 2.85023 R12 2.53275 -0.00293 -0.00241 -0.00131 -0.00371 2.52904 R13 2.06270 0.00001 -0.00145 0.00187 0.00041 2.06311 R14 2.05344 -0.00040 -0.00132 0.00065 -0.00067 2.05277 R15 2.05624 -0.00019 -0.00134 0.00122 -0.00012 2.05612 A1 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A2 2.12638 -0.00033 -0.00001 -0.00196 -0.00197 2.12441 A3 2.02510 0.00060 0.00026 0.00324 0.00350 2.02859 A4 2.08701 -0.00064 0.00009 -0.00422 -0.00413 2.08288 A5 2.18573 -0.00041 -0.00039 -0.00126 -0.00165 2.18409 A6 2.01028 0.00105 0.00029 0.00554 0.00583 2.01612 A7 1.92018 -0.00009 -0.00004 -0.00078 -0.00082 1.91936 A8 1.91535 0.00025 0.00021 0.00246 0.00268 1.91803 A9 1.96165 -0.00005 -0.00098 0.00172 0.00074 1.96239 A10 1.87001 -0.00023 0.00053 -0.00420 -0.00367 1.86634 A11 1.88473 0.00018 0.00033 0.00050 0.00084 1.88557 A12 1.90944 -0.00007 0.00001 -0.00004 -0.00003 1.90941 A13 1.88473 0.00018 0.00033 0.00050 0.00084 1.88557 A14 1.90944 -0.00007 0.00001 -0.00004 -0.00003 1.90941 A15 1.96165 -0.00005 -0.00098 0.00172 0.00074 1.96239 A16 1.87001 -0.00023 0.00053 -0.00420 -0.00367 1.86634 A17 1.92018 -0.00009 -0.00004 -0.00078 -0.00082 1.91936 A18 1.91535 0.00025 0.00021 0.00246 0.00268 1.91803 A19 2.18573 -0.00041 -0.00039 -0.00126 -0.00165 2.18409 A20 2.01028 0.00105 0.00029 0.00554 0.00583 2.01612 A21 2.08701 -0.00064 0.00009 -0.00422 -0.00413 2.08288 A22 2.13171 -0.00027 -0.00025 -0.00129 -0.00154 2.13017 A23 2.12638 -0.00033 -0.00001 -0.00196 -0.00197 2.12441 A24 2.02510 0.00060 0.00026 0.00324 0.00350 2.02859 D1 -0.00196 -0.00011 -0.00004 -0.00236 -0.00241 -0.00437 D2 -3.12338 -0.00019 -0.00012 -0.00632 -0.00643 -3.12982 D3 -3.14022 -0.00002 -0.00005 0.00015 0.00009 -3.14013 D4 0.02154 -0.00011 -0.00014 -0.00380 -0.00393 0.01761 D5 -2.17032 0.00024 -0.00082 0.01839 0.01757 -2.15275 D6 -0.11694 0.00006 -0.00008 0.01428 0.01420 -0.10274 D7 2.01200 0.00011 -0.00057 0.01714 0.01658 2.02858 D8 0.99066 0.00018 -0.00090 0.01469 0.01378 1.00444 D9 3.04404 -0.00001 -0.00015 0.01058 0.01042 3.05445 D10 -1.11020 0.00005 -0.00065 0.01344 0.01279 -1.09741 D11 -1.02037 -0.00002 -0.00044 0.00046 0.00002 -1.02036 D12 1.00930 -0.00023 0.00037 -0.00427 -0.00390 1.00540 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 -1.11193 -0.00021 0.00081 -0.00473 -0.00391 -1.11584 D16 1.02037 0.00002 0.00044 -0.00046 -0.00002 1.02036 D17 1.11193 0.00021 -0.00081 0.00473 0.00391 1.11584 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00930 0.00023 -0.00037 0.00427 0.00390 -1.00540 D20 -2.01200 -0.00011 0.00057 -0.01714 -0.01658 -2.02858 D21 1.11020 -0.00005 0.00065 -0.01344 -0.01279 1.09741 D22 2.17032 -0.00024 0.00082 -0.01839 -0.01757 2.15275 D23 -0.99066 -0.00018 0.00090 -0.01469 -0.01378 -1.00444 D24 0.11694 -0.00006 0.00008 -0.01428 -0.01420 0.10274 D25 -3.04404 0.00001 0.00015 -0.01058 -0.01042 -3.05445 D26 3.12338 0.00019 0.00012 0.00632 0.00643 3.12982 D27 -0.02154 0.00011 0.00014 0.00380 0.00393 -0.01761 D28 0.00196 0.00011 0.00004 0.00236 0.00241 0.00437 D29 3.14022 0.00002 0.00005 -0.00015 -0.00009 3.14013 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.023868 0.001800 NO RMS Displacement 0.008129 0.001200 NO Predicted change in Energy=-5.834370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995712 -0.224506 -0.143940 2 6 0 -1.882936 0.453117 0.162062 3 1 0 -3.923538 0.277594 -0.402853 4 1 0 -3.021938 -1.312237 -0.141763 5 1 0 -1.900646 1.544646 0.148979 6 6 0 -0.556432 -0.170925 0.516823 7 1 0 -0.225762 0.185010 1.503326 8 1 0 -0.664044 -1.261565 0.589800 9 6 0 0.556432 0.170925 -0.516823 10 1 0 0.225762 -0.185010 -1.503326 11 1 0 0.664044 1.261565 -0.589800 12 6 0 1.882936 -0.453117 -0.162062 13 6 0 2.995712 0.224506 0.143940 14 1 0 1.900646 -1.544646 -0.148979 15 1 0 3.923538 -0.277594 0.402853 16 1 0 3.021938 1.312237 0.141763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338312 0.000000 3 H 1.086279 2.124616 0.000000 4 H 1.088050 2.122760 1.846243 0.000000 5 H 2.101159 1.091751 2.449904 3.082792 0.000000 6 C 2.527759 1.508276 3.519145 2.795541 2.210295 7 H 3.248663 2.148742 4.161206 3.573048 2.547175 8 H 2.655286 2.146810 3.738807 2.469295 3.098117 9 C 3.593485 2.547751 4.482689 3.891681 2.892686 10 H 3.496768 2.761763 4.317608 3.697574 3.200537 11 H 3.975049 2.775967 4.695643 4.517927 2.683946 12 C 4.884035 3.886915 5.857223 4.979588 4.289906 13 C 6.015118 4.884035 6.941025 6.217340 5.071205 14 H 5.071205 4.289906 6.107875 4.928073 4.907375 15 H 6.941025 5.857223 7.907845 7.043205 6.107875 16 H 6.217340 4.979588 7.043205 6.595203 4.928073 6 7 8 9 10 6 C 0.000000 7 H 1.099645 0.000000 8 H 1.098363 1.766126 0.000000 9 C 1.556841 2.166340 2.183165 0.000000 10 H 2.166340 3.062800 2.516327 1.099645 0.000000 11 H 2.183165 2.516327 3.085687 1.098363 1.766126 12 C 2.547751 2.761763 2.775967 1.508276 2.148742 13 C 3.593485 3.496768 3.975049 2.527759 3.248663 14 H 2.892686 3.200537 2.683946 2.210295 2.547175 15 H 4.482689 4.317608 4.695643 3.519145 4.161206 16 H 3.891681 3.697574 4.517927 2.795541 3.573048 11 12 13 14 15 11 H 0.000000 12 C 2.146810 0.000000 13 C 2.655286 1.338312 0.000000 14 H 3.098117 1.091751 2.101159 0.000000 15 H 3.738807 2.124616 1.086279 2.449904 0.000000 16 H 2.469295 2.122760 1.088050 3.082792 1.846243 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 -2.995712 -0.224506 -0.143940 2 6 0 -1.882936 0.453117 0.162062 3 1 0 -3.923538 0.277594 -0.402853 4 1 0 -3.021938 -1.312237 -0.141763 5 1 0 -1.900646 1.544646 0.148979 6 6 0 -0.556432 -0.170925 0.516823 7 1 0 -0.225762 0.185010 1.503326 8 1 0 -0.664044 -1.261565 0.589800 9 6 0 0.556432 0.170925 -0.516823 10 1 0 0.225762 -0.185010 -1.503326 11 1 0 0.664044 1.261565 -0.589800 12 6 0 1.882936 -0.453117 -0.162062 13 6 0 2.995712 0.224506 0.143940 14 1 0 1.900646 -1.544646 -0.148979 15 1 0 3.923538 -0.277594 0.402853 16 1 0 3.021938 1.312237 0.141763 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9189773 1.3340862 1.3154879 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0852483697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (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) (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) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559670034 A.U. after 10 cycles Convg = 0.5571D-08 -V/T = 2.0061 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 -0.000274573 0.000080227 0.000136517 2 6 0.000340579 -0.000363521 0.000221898 3 1 0.000183477 -0.000024396 0.000063989 4 1 0.000094477 0.000150998 -0.000034398 5 1 -0.000108178 -0.000117266 -0.000188586 6 6 -0.000344740 0.000583497 -0.000914605 7 1 0.000010784 -0.000192418 0.000223781 8 1 0.000024655 0.000012991 0.000079182 9 6 0.000344740 -0.000583497 0.000914605 10 1 -0.000010784 0.000192418 -0.000223781 11 1 -0.000024655 -0.000012991 -0.000079182 12 6 -0.000340579 0.000363521 -0.000221898 13 6 0.000274573 -0.000080227 -0.000136517 14 1 0.000108178 0.000117266 0.000188586 15 1 -0.000183477 0.000024396 -0.000063989 16 1 -0.000094477 -0.000150998 0.000034398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914605 RMS 0.000282858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000362689 RMS 0.000136527 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= -7.19D-05 DEPred=-5.83D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 5.49D-02 DXNew= 6.0628D-01 1.6466D-01 Trust test= 1.23D+00 RLast= 5.49D-02 DXMaxT set to 3.60D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00505 0.00649 0.01711 0.01714 Eigenvalues --- 0.03162 0.03198 0.03198 0.03222 0.04066 Eigenvalues --- 0.04083 0.05103 0.05416 0.09261 0.09277 Eigenvalues --- 0.12808 0.12908 0.15419 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.21794 0.21950 Eigenvalues --- 0.22000 0.22678 0.27482 0.31199 0.31464 Eigenvalues --- 0.34881 0.35333 0.35425 0.35492 0.36366 Eigenvalues --- 0.36375 0.36647 0.36670 0.36807 0.36833 Eigenvalues --- 0.62902 0.69738 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.43999091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33446 -0.33446 Iteration 1 RMS(Cart)= 0.01048435 RMS(Int)= 0.00003942 Iteration 2 RMS(Cart)= 0.00005449 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 ClnCor: largest displacement from symmetrization is 3.67D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52904 -0.00014 -0.00124 0.00065 -0.00059 2.52845 R2 2.05277 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R3 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 R4 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R5 2.85023 -0.00036 -0.00207 -0.00049 -0.00256 2.84767 R6 2.07803 0.00014 0.00062 0.00041 0.00103 2.07906 R7 2.07561 -0.00001 0.00057 -0.00016 0.00041 2.07602 R8 2.94200 -0.00026 -0.00164 -0.00039 -0.00203 2.93997 R9 2.07803 0.00014 0.00062 0.00041 0.00103 2.07906 R10 2.07561 -0.00001 0.00057 -0.00016 0.00041 2.07602 R11 2.85023 -0.00036 -0.00207 -0.00049 -0.00256 2.84767 R12 2.52904 -0.00014 -0.00124 0.00065 -0.00059 2.52845 R13 2.06311 -0.00011 0.00014 -0.00029 -0.00015 2.06296 R14 2.05277 -0.00018 -0.00022 -0.00038 -0.00061 2.05216 R15 2.05612 -0.00015 -0.00004 -0.00037 -0.00041 2.05571 A1 2.13017 -0.00004 -0.00051 -0.00005 -0.00056 2.12961 A2 2.12441 -0.00006 -0.00066 -0.00018 -0.00084 2.12357 A3 2.02859 0.00010 0.00117 0.00023 0.00140 2.03000 A4 2.08288 -0.00023 -0.00138 -0.00113 -0.00251 2.08037 A5 2.18409 0.00014 -0.00055 0.00121 0.00066 2.18474 A6 2.01612 0.00009 0.00195 -0.00008 0.00187 2.01798 A7 1.91936 -0.00007 -0.00027 0.00035 0.00008 1.91944 A8 1.91803 -0.00013 0.00090 -0.00114 -0.00025 1.91778 A9 1.96239 0.00034 0.00025 0.00281 0.00305 1.96544 A10 1.86634 -0.00006 -0.00123 -0.00222 -0.00345 1.86289 A11 1.88557 -0.00007 0.00028 -0.00019 0.00009 1.88566 A12 1.90941 -0.00004 -0.00001 0.00016 0.00015 1.90956 A13 1.88557 -0.00007 0.00028 -0.00019 0.00009 1.88566 A14 1.90941 -0.00004 -0.00001 0.00016 0.00015 1.90956 A15 1.96239 0.00034 0.00025 0.00281 0.00305 1.96544 A16 1.86634 -0.00006 -0.00123 -0.00222 -0.00345 1.86289 A17 1.91936 -0.00007 -0.00027 0.00035 0.00008 1.91944 A18 1.91803 -0.00013 0.00090 -0.00114 -0.00025 1.91778 A19 2.18409 0.00014 -0.00055 0.00121 0.00066 2.18474 A20 2.01612 0.00009 0.00195 -0.00008 0.00187 2.01798 A21 2.08288 -0.00023 -0.00138 -0.00113 -0.00251 2.08037 A22 2.13017 -0.00004 -0.00051 -0.00005 -0.00056 2.12961 A23 2.12441 -0.00006 -0.00066 -0.00018 -0.00084 2.12357 A24 2.02859 0.00010 0.00117 0.00023 0.00140 2.03000 D1 -0.00437 0.00000 -0.00081 0.00031 -0.00050 -0.00488 D2 -3.12982 -0.00001 -0.00215 0.00062 -0.00153 -3.13135 D3 -3.14013 -0.00005 0.00003 -0.00198 -0.00195 3.14110 D4 0.01761 -0.00005 -0.00131 -0.00167 -0.00298 0.01463 D5 -2.15275 0.00018 0.00588 0.01593 0.02181 -2.13094 D6 -0.10274 -0.00001 0.00475 0.01275 0.01750 -0.08524 D7 2.02858 0.00009 0.00554 0.01406 0.01961 2.04819 D8 1.00444 0.00017 0.00461 0.01624 0.02085 1.02529 D9 3.05445 -0.00001 0.00348 0.01306 0.01654 3.07099 D10 -1.09741 0.00008 0.00428 0.01437 0.01865 -1.07876 D11 -1.02036 0.00009 0.00001 0.00210 0.00210 -1.01825 D12 1.00540 -0.00005 -0.00130 -0.00056 -0.00186 1.00353 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 -1.11584 -0.00013 -0.00131 -0.00266 -0.00397 -1.11981 D16 1.02036 -0.00009 -0.00001 -0.00210 -0.00210 1.01825 D17 1.11584 0.00013 0.00131 0.00266 0.00397 1.11981 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00540 0.00005 0.00130 0.00056 0.00186 -1.00353 D20 -2.02858 -0.00009 -0.00554 -0.01406 -0.01961 -2.04819 D21 1.09741 -0.00008 -0.00428 -0.01437 -0.01865 1.07876 D22 2.15275 -0.00018 -0.00588 -0.01593 -0.02181 2.13094 D23 -1.00444 -0.00017 -0.00461 -0.01624 -0.02085 -1.02529 D24 0.10274 0.00001 -0.00475 -0.01275 -0.01750 0.08524 D25 -3.05445 0.00001 -0.00348 -0.01306 -0.01654 -3.07099 D26 3.12982 0.00001 0.00215 -0.00062 0.00153 3.13135 D27 -0.01761 0.00005 0.00131 0.00167 0.00298 -0.01463 D28 0.00437 0.00000 0.00081 -0.00031 0.00050 0.00488 D29 3.14013 0.00005 -0.00003 0.00198 0.00195 -3.14110 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.029292 0.001800 NO RMS Displacement 0.010479 0.001200 NO Predicted change in Energy=-1.537689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000545 -0.224940 -0.139713 2 6 0 -1.884117 0.450593 0.156061 3 1 0 -3.927062 0.279092 -0.398216 4 1 0 -3.029642 -1.312342 -0.130110 5 1 0 -1.900264 1.541910 0.133478 6 6 0 -0.559696 -0.174308 0.511330 7 1 0 -0.234665 0.172345 1.503602 8 1 0 -0.667182 -1.265641 0.577045 9 6 0 0.559696 0.174308 -0.511330 10 1 0 0.234665 -0.172345 -1.503602 11 1 0 0.667182 1.265641 -0.577045 12 6 0 1.884117 -0.450593 -0.156061 13 6 0 3.000545 0.224940 0.139713 14 1 0 1.900264 -1.541910 -0.133478 15 1 0 3.927062 -0.279092 0.398216 16 1 0 3.029642 1.312342 0.130110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337998 0.000000 3 H 1.085959 2.123738 0.000000 4 H 1.087833 2.121806 1.846593 0.000000 5 H 2.099288 1.091670 2.446491 3.080864 0.000000 6 C 2.526690 1.506920 3.517386 2.794136 2.210272 7 H 3.241668 2.148017 4.154769 3.561629 2.554832 8 H 2.653560 2.145604 3.736864 2.466468 3.098320 9 C 3.601779 2.548326 4.489407 3.903691 2.887476 10 H 3.511345 2.762566 4.329624 3.720453 3.190082 11 H 3.983128 2.776846 4.702376 4.529045 2.678236 12 C 4.889898 3.887048 5.861815 4.988818 4.286659 13 C 6.024413 4.889898 6.948672 6.228899 5.074680 14 H 5.074680 4.286659 6.110963 4.935250 4.901554 15 H 6.948672 5.861815 7.914110 7.052834 6.110963 16 H 6.228899 4.988818 7.052834 6.608449 4.935250 6 7 8 9 10 6 C 0.000000 7 H 1.100189 0.000000 8 H 1.098580 1.764478 0.000000 9 C 1.555766 2.165864 2.182486 0.000000 10 H 2.165864 3.063063 2.517482 1.100189 0.000000 11 H 2.182486 2.517482 3.085424 1.098580 1.764478 12 C 2.548326 2.762566 2.776846 1.506920 2.148017 13 C 3.601779 3.511345 3.983128 2.526690 3.241668 14 H 2.887476 3.190082 2.678236 2.210272 2.554832 15 H 4.489407 4.329624 4.702376 3.517386 4.154769 16 H 3.903691 3.720453 4.529045 2.794136 3.561629 11 12 13 14 15 11 H 0.000000 12 C 2.145604 0.000000 13 C 2.653560 1.337998 0.000000 14 H 3.098320 1.091670 2.099288 0.000000 15 H 3.736864 2.123738 1.085959 2.446491 0.000000 16 H 2.466468 2.121806 1.087833 3.080864 1.846593 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 -3.000545 -0.224940 -0.139713 2 6 0 -1.884117 0.450593 0.156061 3 1 0 -3.927062 0.279092 -0.398216 4 1 0 -3.029642 -1.312342 -0.130110 5 1 0 -1.900264 1.541910 0.133478 6 6 0 -0.559696 -0.174308 0.511330 7 1 0 -0.234665 0.172345 1.503602 8 1 0 -0.667182 -1.265641 0.577045 9 6 0 0.559696 0.174308 -0.511330 10 1 0 0.234665 -0.172345 -1.503602 11 1 0 0.667182 1.265641 -0.577045 12 6 0 1.884117 -0.450593 -0.156061 13 6 0 3.000545 0.224940 0.139713 14 1 0 1.900264 -1.541910 -0.133478 15 1 0 3.927062 -0.279092 0.398216 16 1 0 3.029642 1.312342 0.130110 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0637538 1.3313080 1.3119730 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0824367694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559689461 A.U. after 10 cycles Convg = 0.4939D-08 -V/T = 2.0060 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 -0.000223236 -0.000192931 0.000020280 2 6 -0.000007558 0.000217752 -0.000068945 3 1 -0.000030659 -0.000024136 0.000028936 4 1 -0.000061307 0.000005477 -0.000029747 5 1 0.000118064 -0.000008589 -0.000026420 6 6 0.000329607 -0.000081997 0.000085048 7 1 -0.000050261 -0.000029546 -0.000008841 8 1 -0.000030047 0.000047774 -0.000060853 9 6 -0.000329607 0.000081997 -0.000085048 10 1 0.000050261 0.000029546 0.000008841 11 1 0.000030047 -0.000047774 0.000060853 12 6 0.000007558 -0.000217752 0.000068945 13 6 0.000223236 0.000192931 -0.000020280 14 1 -0.000118064 0.000008589 0.000026420 15 1 0.000030659 0.000024136 -0.000028936 16 1 0.000061307 -0.000005477 0.000029747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329607 RMS 0.000110755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366503 RMS 0.000084351 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= -1.94D-05 DEPred=-1.54D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 6.79D-02 DXNew= 6.0628D-01 2.0376D-01 Trust test= 1.26D+00 RLast= 6.79D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00299 0.00649 0.01709 0.01710 Eigenvalues --- 0.03146 0.03198 0.03198 0.03231 0.04040 Eigenvalues --- 0.04062 0.05407 0.05441 0.09266 0.09311 Eigenvalues --- 0.12831 0.12929 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.17062 0.21946 0.22000 Eigenvalues --- 0.22023 0.22481 0.27349 0.31464 0.33462 Eigenvalues --- 0.35252 0.35333 0.35425 0.35897 0.36366 Eigenvalues --- 0.36503 0.36647 0.36774 0.36807 0.37765 Eigenvalues --- 0.62902 0.71764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07434436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46308 -0.54609 0.08301 Iteration 1 RMS(Cart)= 0.00843084 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.69D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52845 0.00037 0.00003 0.00034 0.00037 2.52882 R2 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05207 R3 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 R4 2.06296 -0.00001 -0.00011 0.00016 0.00005 2.06301 R5 2.84767 0.00020 -0.00067 0.00040 -0.00027 2.84740 R6 2.07906 -0.00003 0.00032 0.00000 0.00033 2.07938 R7 2.07602 -0.00005 0.00005 0.00008 0.00013 2.07615 R8 2.93997 -0.00007 -0.00053 -0.00074 -0.00128 2.93869 R9 2.07906 -0.00003 0.00032 0.00000 0.00033 2.07938 R10 2.07602 -0.00005 0.00005 0.00008 0.00013 2.07615 R11 2.84767 0.00020 -0.00067 0.00040 -0.00027 2.84740 R12 2.52845 0.00037 0.00003 0.00034 0.00037 2.52882 R13 2.06296 -0.00001 -0.00011 0.00016 0.00005 2.06301 R14 2.05216 0.00001 -0.00022 0.00013 -0.00009 2.05207 R15 2.05571 0.00000 -0.00018 0.00013 -0.00005 2.05566 A1 2.12961 0.00000 -0.00013 -0.00016 -0.00030 2.12931 A2 2.12357 0.00007 -0.00022 0.00047 0.00024 2.12381 A3 2.03000 -0.00007 0.00036 -0.00031 0.00005 2.03005 A4 2.08037 0.00007 -0.00082 0.00064 -0.00018 2.08019 A5 2.18474 0.00007 0.00044 -0.00005 0.00038 2.18513 A6 2.01798 -0.00014 0.00038 -0.00055 -0.00018 2.01781 A7 1.91944 -0.00002 0.00010 -0.00046 -0.00036 1.91908 A8 1.91778 -0.00004 -0.00034 0.00008 -0.00026 1.91752 A9 1.96544 0.00001 0.00135 -0.00069 0.00066 1.96610 A10 1.86289 0.00001 -0.00129 0.00055 -0.00074 1.86215 A11 1.88566 0.00000 -0.00003 0.00031 0.00028 1.88594 A12 1.90956 0.00002 0.00007 0.00028 0.00035 1.90991 A13 1.88566 0.00000 -0.00003 0.00031 0.00028 1.88594 A14 1.90956 0.00002 0.00007 0.00028 0.00035 1.90991 A15 1.96544 0.00001 0.00135 -0.00069 0.00066 1.96610 A16 1.86289 0.00001 -0.00129 0.00055 -0.00074 1.86215 A17 1.91944 -0.00002 0.00010 -0.00046 -0.00036 1.91908 A18 1.91778 -0.00004 -0.00034 0.00008 -0.00026 1.91752 A19 2.18474 0.00007 0.00044 -0.00005 0.00038 2.18513 A20 2.01798 -0.00014 0.00038 -0.00055 -0.00018 2.01781 A21 2.08037 0.00007 -0.00082 0.00064 -0.00018 2.08019 A22 2.12961 0.00000 -0.00013 -0.00016 -0.00030 2.12931 A23 2.12357 0.00007 -0.00022 0.00047 0.00024 2.12381 A24 2.03000 -0.00007 0.00036 -0.00031 0.00005 2.03005 D1 -0.00488 -0.00001 -0.00003 -0.00051 -0.00054 -0.00542 D2 -3.13135 -0.00004 -0.00017 -0.00308 -0.00325 -3.13460 D3 3.14110 0.00000 -0.00091 0.00112 0.00021 3.14131 D4 0.01463 -0.00002 -0.00105 -0.00144 -0.00250 0.01213 D5 -2.13094 0.00006 0.00864 0.00820 0.01684 -2.11410 D6 -0.08524 0.00005 0.00692 0.00865 0.01557 -0.06966 D7 2.04819 0.00006 0.00770 0.00859 0.01630 2.06449 D8 1.02529 0.00004 0.00851 0.00571 0.01422 1.03951 D9 3.07099 0.00002 0.00680 0.00616 0.01295 3.08395 D10 -1.07876 0.00004 0.00757 0.00610 0.01368 -1.06508 D11 -1.01825 -0.00001 0.00097 -0.00081 0.00016 -1.01809 D12 1.00353 0.00002 -0.00054 0.00016 -0.00038 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 -1.11981 0.00003 -0.00151 0.00097 -0.00054 -1.12034 D16 1.01825 0.00001 -0.00097 0.00081 -0.00016 1.01809 D17 1.11981 -0.00003 0.00151 -0.00097 0.00054 1.12034 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00353 -0.00002 0.00054 -0.00016 0.00038 -1.00316 D20 -2.04819 -0.00006 -0.00770 -0.00859 -0.01630 -2.06449 D21 1.07876 -0.00004 -0.00757 -0.00610 -0.01368 1.06508 D22 2.13094 -0.00006 -0.00864 -0.00820 -0.01684 2.11410 D23 -1.02529 -0.00004 -0.00851 -0.00571 -0.01422 -1.03951 D24 0.08524 -0.00005 -0.00692 -0.00865 -0.01557 0.06966 D25 -3.07099 -0.00002 -0.00680 -0.00616 -0.01295 -3.08395 D26 3.13135 0.00004 0.00017 0.00308 0.00325 3.13460 D27 -0.01463 0.00002 0.00105 0.00144 0.00250 -0.01213 D28 0.00488 0.00001 0.00003 0.00051 0.00054 0.00542 D29 -3.14110 0.00000 0.00091 -0.00112 -0.00021 -3.14131 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.022404 0.001800 NO RMS Displacement 0.008427 0.001200 NO Predicted change in Energy=-4.246875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004752 -0.225548 -0.136995 2 6 0 -1.885058 0.448541 0.150507 3 1 0 -3.930772 0.279937 -0.394226 4 1 0 -3.037243 -1.312752 -0.120870 5 1 0 -1.898345 1.539774 0.121622 6 6 0 -0.561785 -0.177516 0.507407 7 1 0 -0.241711 0.163073 1.503573 8 1 0 -0.669167 -1.269303 0.566593 9 6 0 0.561785 0.177516 -0.507407 10 1 0 0.241711 -0.163073 -1.503573 11 1 0 0.669167 1.269303 -0.566593 12 6 0 1.885058 -0.448541 -0.150507 13 6 0 3.004752 0.225548 0.136995 14 1 0 1.898345 -1.539774 -0.121622 15 1 0 3.930772 -0.279937 0.394226 16 1 0 3.037243 1.312752 0.120870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338195 0.000000 3 H 1.085908 2.123702 0.000000 4 H 1.087809 2.122104 1.846558 0.000000 5 H 2.099376 1.091697 2.446232 3.081038 0.000000 6 C 2.526984 1.506777 3.517426 2.794886 2.210047 7 H 3.236801 2.147759 4.150238 3.554135 2.559205 8 H 2.653190 2.145345 3.736494 2.466227 3.098353 9 C 3.608303 2.548204 4.495149 3.914500 2.881608 10 H 3.522919 2.762824 4.340107 3.739675 3.181319 11 H 3.989588 2.777039 4.708290 4.539070 2.671875 12 C 4.894910 3.887047 5.866341 4.997678 4.282708 13 C 6.032635 4.894910 6.956051 6.240077 5.076198 14 H 5.076198 4.282708 6.112632 4.940807 4.894654 15 H 6.956051 5.866341 7.920796 7.062951 6.112632 16 H 6.240077 4.997678 7.062951 6.622016 4.940807 6 7 8 9 10 6 C 0.000000 7 H 1.100362 0.000000 8 H 1.098650 1.764186 0.000000 9 C 1.555089 2.165607 2.182201 0.000000 10 H 2.165607 3.063168 2.517743 1.100362 0.000000 11 H 2.182201 2.517743 3.085412 1.098650 1.764186 12 C 2.548204 2.762824 2.777039 1.506777 2.147759 13 C 3.608303 3.522919 3.989588 2.526984 3.236801 14 H 2.881608 3.181319 2.671875 2.210047 2.559205 15 H 4.495149 4.340107 4.708290 3.517426 4.150238 16 H 3.914500 3.739675 4.539070 2.794886 3.554135 11 12 13 14 15 11 H 0.000000 12 C 2.145345 0.000000 13 C 2.653190 1.338195 0.000000 14 H 3.098353 1.091697 2.099376 0.000000 15 H 3.736494 2.123702 1.085908 2.446232 0.000000 16 H 2.466227 2.122104 1.087809 3.081038 1.846558 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 -3.004752 -0.225548 -0.136995 2 6 0 -1.885058 0.448541 0.150507 3 1 0 -3.930772 0.279937 -0.394226 4 1 0 -3.037243 -1.312752 -0.120870 5 1 0 -1.898345 1.539774 0.121622 6 6 0 -0.561785 -0.177516 0.507407 7 1 0 -0.241711 0.163073 1.503573 8 1 0 -0.669167 -1.269303 0.566593 9 6 0 0.561785 0.177516 -0.507407 10 1 0 0.241711 -0.163073 -1.503573 11 1 0 0.669167 1.269303 -0.566593 12 6 0 1.885058 -0.448541 -0.150507 13 6 0 3.004752 0.225548 0.136995 14 1 0 1.898345 -1.539774 -0.121622 15 1 0 3.930772 -0.279937 0.394226 16 1 0 3.037243 1.312752 0.120870 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1684990 1.3288961 1.3089172 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0395675426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559695251 A.U. after 9 cycles Convg = 0.2779D-08 -V/T = 2.0060 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 0.000009928 -0.000062843 0.000071716 2 6 -0.000283571 0.000157415 -0.000040869 3 1 -0.000050632 -0.000017111 -0.000028146 4 1 -0.000043733 -0.000002265 -0.000029324 5 1 0.000106812 -0.000013184 -0.000007152 6 6 0.000310919 -0.000204356 0.000239499 7 1 -0.000060047 0.000012703 -0.000062512 8 1 -0.000027049 0.000066736 -0.000064180 9 6 -0.000310919 0.000204356 -0.000239499 10 1 0.000060047 -0.000012703 0.000062512 11 1 0.000027049 -0.000066736 0.000064180 12 6 0.000283571 -0.000157415 0.000040869 13 6 -0.000009928 0.000062843 -0.000071716 14 1 -0.000106812 0.000013184 0.000007152 15 1 0.000050632 0.000017111 0.000028146 16 1 0.000043733 0.000002265 0.000029324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310919 RMS 0.000120223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267775 RMS 0.000063262 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= -5.79D-06 DEPred=-4.25D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.23D-02 DXNew= 6.0628D-01 1.5701D-01 Trust test= 1.36D+00 RLast= 5.23D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00649 0.01708 0.01757 Eigenvalues --- 0.03148 0.03198 0.03198 0.03307 0.04034 Eigenvalues --- 0.04056 0.05404 0.05626 0.09237 0.09319 Eigenvalues --- 0.12836 0.12963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16820 0.21945 0.22000 Eigenvalues --- 0.22026 0.22820 0.27592 0.31464 0.33806 Eigenvalues --- 0.35333 0.35360 0.35425 0.36145 0.36366 Eigenvalues --- 0.36567 0.36647 0.36807 0.37029 0.37769 Eigenvalues --- 0.62902 0.68427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.39950159D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44635 -0.44392 -0.08611 0.08368 Iteration 1 RMS(Cart)= 0.00405446 RMS(Int)= 0.00000565 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 1.00D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52882 0.00011 0.00048 -0.00037 0.00010 2.52893 R2 2.05207 0.00004 0.00001 0.00009 0.00011 2.05218 R3 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 R4 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R5 2.84740 0.00027 0.00039 0.00041 0.00080 2.84819 R6 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R7 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R8 2.93869 0.00008 -0.00017 0.00007 -0.00010 2.93859 R9 2.07938 -0.00007 -0.00001 -0.00010 -0.00011 2.07927 R10 2.07615 -0.00007 -0.00008 -0.00007 -0.00015 2.07600 R11 2.84740 0.00027 0.00039 0.00041 0.00080 2.84819 R12 2.52882 0.00011 0.00048 -0.00037 0.00010 2.52893 R13 2.06301 -0.00001 -0.00001 -0.00001 -0.00002 2.06299 R14 2.05207 0.00004 0.00001 0.00009 0.00011 2.05218 R15 2.05566 0.00000 -0.00001 0.00000 -0.00001 2.05565 A1 2.12931 0.00002 0.00000 0.00006 0.00006 2.12937 A2 2.12381 0.00004 0.00027 0.00002 0.00029 2.12411 A3 2.03005 -0.00006 -0.00027 -0.00008 -0.00034 2.02970 A4 2.08019 0.00009 0.00026 0.00028 0.00054 2.08073 A5 2.18513 0.00003 0.00031 -0.00014 0.00017 2.18529 A6 2.01781 -0.00012 -0.00056 -0.00015 -0.00071 2.01710 A7 1.91908 -0.00003 -0.00009 -0.00052 -0.00061 1.91847 A8 1.91752 -0.00002 -0.00034 0.00005 -0.00029 1.91723 A9 1.96610 0.00000 0.00024 -0.00023 0.00001 1.96611 A10 1.86215 0.00003 -0.00003 0.00042 0.00038 1.86254 A11 1.88594 0.00002 0.00005 0.00028 0.00033 1.88627 A12 1.90991 0.00001 0.00016 0.00005 0.00021 1.91012 A13 1.88594 0.00002 0.00005 0.00028 0.00033 1.88627 A14 1.90991 0.00001 0.00016 0.00005 0.00021 1.91012 A15 1.96610 0.00000 0.00024 -0.00023 0.00001 1.96611 A16 1.86215 0.00003 -0.00003 0.00042 0.00038 1.86254 A17 1.91908 -0.00003 -0.00009 -0.00052 -0.00061 1.91847 A18 1.91752 -0.00002 -0.00034 0.00005 -0.00029 1.91723 A19 2.18513 0.00003 0.00031 -0.00014 0.00017 2.18529 A20 2.01781 -0.00012 -0.00056 -0.00015 -0.00071 2.01710 A21 2.08019 0.00009 0.00026 0.00028 0.00054 2.08073 A22 2.12931 0.00002 0.00000 0.00006 0.00006 2.12937 A23 2.12381 0.00004 0.00027 0.00002 0.00029 2.12411 A24 2.03005 -0.00006 -0.00027 -0.00008 -0.00034 2.02970 D1 -0.00542 0.00001 -0.00004 0.00009 0.00005 -0.00537 D2 -3.13460 0.00002 -0.00092 0.00114 0.00022 -3.13437 D3 3.14131 -0.00002 0.00008 -0.00115 -0.00107 3.14024 D4 0.01213 -0.00001 -0.00079 -0.00010 -0.00089 0.01124 D5 -2.11410 0.00001 0.00610 0.00130 0.00739 -2.10671 D6 -0.06966 0.00001 0.00581 0.00152 0.00733 -0.06234 D7 2.06449 0.00001 0.00593 0.00146 0.00739 2.07188 D8 1.03951 0.00002 0.00525 0.00231 0.00756 1.04707 D9 3.08395 0.00002 0.00495 0.00254 0.00749 3.09144 D10 -1.06508 0.00002 0.00508 0.00247 0.00755 -1.05753 D11 -1.01809 -0.00003 0.00008 -0.00061 -0.00053 -1.01862 D12 1.00316 0.00002 0.00015 0.00006 0.00022 1.00337 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 -1.12034 0.00005 0.00008 0.00067 0.00075 -1.11959 D16 1.01809 0.00003 -0.00008 0.00061 0.00053 1.01862 D17 1.12034 -0.00005 -0.00008 -0.00067 -0.00075 1.11959 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00316 -0.00002 -0.00015 -0.00006 -0.00022 -1.00337 D20 -2.06449 -0.00001 -0.00593 -0.00146 -0.00739 -2.07188 D21 1.06508 -0.00002 -0.00508 -0.00247 -0.00755 1.05753 D22 2.11410 -0.00001 -0.00610 -0.00130 -0.00739 2.10671 D23 -1.03951 -0.00002 -0.00525 -0.00231 -0.00756 -1.04707 D24 0.06966 -0.00001 -0.00581 -0.00152 -0.00733 0.06234 D25 -3.08395 -0.00002 -0.00495 -0.00254 -0.00749 -3.09144 D26 3.13460 -0.00002 0.00092 -0.00114 -0.00022 3.13437 D27 -0.01213 0.00001 0.00079 0.00010 0.00089 -0.01124 D28 0.00542 -0.00001 0.00004 -0.00009 -0.00005 0.00537 D29 -3.14131 0.00002 -0.00008 0.00115 0.00107 -3.14024 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010707 0.001800 NO RMS Displacement 0.004054 0.001200 NO Predicted change in Energy=-1.129734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006998 -0.225827 -0.135273 2 6 0 -1.885849 0.447535 0.148491 3 1 0 -3.932611 0.280178 -0.393187 4 1 0 -3.041219 -1.312928 -0.116342 5 1 0 -1.896894 1.538681 0.115957 6 6 0 -0.562584 -0.179290 0.505855 7 1 0 -0.244954 0.158691 1.503626 8 1 0 -0.669964 -1.271184 0.561462 9 6 0 0.562584 0.179290 -0.505855 10 1 0 0.244954 -0.158691 -1.503626 11 1 0 0.669964 1.271184 -0.561462 12 6 0 1.885849 -0.447535 -0.148491 13 6 0 3.006998 0.225827 0.135273 14 1 0 1.896894 -1.538681 -0.115957 15 1 0 3.932611 -0.280178 0.393187 16 1 0 3.041219 1.312928 0.116342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338251 0.000000 3 H 1.085964 2.123831 0.000000 4 H 1.087805 2.122322 1.846405 0.000000 5 H 2.099746 1.091686 2.446876 3.081415 0.000000 6 C 2.527523 1.507199 3.518021 2.795692 2.209939 7 H 3.234614 2.147640 4.148671 3.550923 2.561036 8 H 2.653289 2.145441 3.736702 2.466578 3.098253 9 C 3.611560 2.548518 4.497738 3.919927 2.878128 10 H 3.528752 2.763570 4.344851 3.749100 3.176733 11 H 3.992835 2.777518 4.711062 4.544078 2.668185 12 C 4.897885 3.887808 5.868894 5.002592 4.280669 13 C 6.036998 4.897885 6.959914 6.245959 5.076625 14 H 5.076625 4.280669 6.112956 4.943270 4.890477 15 H 6.959914 5.868894 7.924273 7.068274 6.112956 16 H 6.245959 5.002592 7.068274 6.629126 4.943270 6 7 8 9 10 6 C 0.000000 7 H 1.100303 0.000000 8 H 1.098570 1.764326 0.000000 9 C 1.555036 2.165769 2.182250 0.000000 10 H 2.165769 3.063381 2.517798 1.100303 0.000000 11 H 2.182250 2.517798 3.085450 1.098570 1.764326 12 C 2.548518 2.763570 2.777518 1.507199 2.147640 13 C 3.611560 3.528752 3.992835 2.527523 3.234614 14 H 2.878128 3.176733 2.668185 2.209939 2.561036 15 H 4.497738 4.344851 4.711062 3.518021 4.148671 16 H 3.919927 3.749100 4.544078 2.795692 3.550923 11 12 13 14 15 11 H 0.000000 12 C 2.145441 0.000000 13 C 2.653289 1.338251 0.000000 14 H 3.098253 1.091686 2.099746 0.000000 15 H 3.736702 2.123831 1.085964 2.446876 0.000000 16 H 2.466578 2.122322 1.087805 3.081415 1.846405 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 -3.006998 -0.225827 -0.135273 2 6 0 -1.885849 0.447535 0.148491 3 1 0 -3.932611 0.280178 -0.393187 4 1 0 -3.041219 -1.312928 -0.116342 5 1 0 -1.896894 1.538681 0.115957 6 6 0 -0.562584 -0.179290 0.505855 7 1 0 -0.244954 0.158691 1.503626 8 1 0 -0.669964 -1.271184 0.561462 9 6 0 0.562584 0.179290 -0.505855 10 1 0 0.244954 -0.158691 -1.503626 11 1 0 0.669964 1.271184 -0.561462 12 6 0 1.885849 -0.447535 -0.148491 13 6 0 3.006998 0.225827 0.135273 14 1 0 1.896894 -1.538681 -0.115957 15 1 0 3.932611 -0.280178 0.393187 16 1 0 3.041219 1.312928 0.116342 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2119817 1.3275016 1.3072381 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9997838348 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. SCF Done: E(RB3LYP) = -234.559696661 A.U. after 8 cycles Convg = 0.3835D-08 -V/T = 2.0061 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 0.000048217 0.000009158 -0.000000892 2 6 -0.000106174 0.000027148 -0.000063103 3 1 -0.000018888 -0.000009505 0.000010296 4 1 -0.000013735 -0.000002014 0.000004952 5 1 0.000027405 -0.000005707 0.000023742 6 6 0.000100205 -0.000069633 0.000098832 7 1 -0.000002549 0.000002480 -0.000021022 8 1 -0.000008463 0.000022931 -0.000021421 9 6 -0.000100205 0.000069633 -0.000098832 10 1 0.000002549 -0.000002480 0.000021022 11 1 0.000008463 -0.000022931 0.000021421 12 6 0.000106174 -0.000027148 0.000063103 13 6 -0.000048217 -0.000009158 0.000000892 14 1 -0.000027405 0.000005707 -0.000023742 15 1 0.000018888 0.000009505 -0.000010296 16 1 0.000013735 0.000002014 -0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106174 RMS 0.000044106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073812 RMS 0.000018277 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= -1.41D-06 DEPred=-1.13D-06 R= 1.25D+00 SS= 1.41D+00 RLast= 2.60D-02 DXNew= 6.0628D-01 7.8068D-02 Trust test= 1.25D+00 RLast= 2.60D-02 DXMaxT set to 3.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00230 0.00649 0.01709 0.01788 Eigenvalues --- 0.03153 0.03198 0.03198 0.03388 0.04035 Eigenvalues --- 0.04063 0.05199 0.05403 0.09253 0.09320 Eigenvalues --- 0.12836 0.13005 0.14908 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16035 0.21933 0.21946 Eigenvalues --- 0.22000 0.22944 0.27625 0.29793 0.31464 Eigenvalues --- 0.35044 0.35333 0.35425 0.35498 0.36366 Eigenvalues --- 0.36451 0.36647 0.36723 0.36807 0.37842 Eigenvalues --- 0.62902 0.69361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.59549704D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06683 0.03127 -0.19813 0.10784 -0.00781 Iteration 1 RMS(Cart)= 0.00021810 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.64D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R2 2.05218 0.00001 0.00005 -0.00001 0.00004 2.05221 R3 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05566 R4 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 R5 2.84819 0.00007 0.00023 0.00009 0.00033 2.84852 R6 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R7 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07590 R8 2.93859 0.00000 0.00003 -0.00001 0.00002 2.93862 R9 2.07927 -0.00002 -0.00006 -0.00002 -0.00008 2.07919 R10 2.07600 -0.00002 -0.00003 -0.00007 -0.00009 2.07590 R11 2.84819 0.00007 0.00023 0.00009 0.00033 2.84852 R12 2.52893 -0.00001 0.00007 -0.00012 -0.00004 2.52888 R13 2.06299 -0.00001 0.00002 -0.00005 -0.00002 2.06296 R14 2.05218 0.00001 0.00005 -0.00001 0.00004 2.05221 R15 2.05565 0.00000 0.00003 -0.00003 0.00000 2.05566 A1 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A2 2.12411 0.00001 0.00011 -0.00006 0.00005 2.12416 A3 2.02970 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 A4 2.08073 0.00003 0.00024 0.00004 0.00027 2.08101 A5 2.18529 0.00000 -0.00003 0.00002 -0.00001 2.18529 A6 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01683 A7 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A8 1.91723 0.00000 0.00000 -0.00011 -0.00011 1.91712 A9 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A10 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A11 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A12 1.91012 0.00001 0.00003 -0.00002 0.00002 1.91014 A13 1.88627 0.00000 0.00005 0.00001 0.00006 1.88633 A14 1.91012 0.00001 0.00003 -0.00002 0.00002 1.91014 A15 1.96611 -0.00003 -0.00023 0.00002 -0.00021 1.96590 A16 1.86254 0.00001 0.00027 0.00000 0.00027 1.86281 A17 1.91847 0.00001 -0.00009 0.00009 0.00000 1.91847 A18 1.91723 0.00000 0.00000 -0.00011 -0.00011 1.91712 A19 2.18529 0.00000 -0.00003 0.00002 -0.00001 2.18529 A20 2.01710 -0.00003 -0.00021 -0.00006 -0.00026 2.01683 A21 2.08073 0.00003 0.00024 0.00004 0.00027 2.08101 A22 2.12937 0.00001 0.00002 0.00009 0.00011 2.12948 A23 2.12411 0.00001 0.00011 -0.00006 0.00005 2.12416 A24 2.02970 -0.00002 -0.00013 -0.00003 -0.00016 2.02954 D1 -0.00537 0.00000 -0.00002 0.00002 0.00000 -0.00538 D2 -3.13437 -0.00001 -0.00020 -0.00017 -0.00037 -3.13474 D3 3.14024 0.00001 0.00014 0.00023 0.00038 3.14061 D4 0.01124 0.00000 -0.00004 0.00005 0.00001 0.01125 D5 -2.10671 0.00000 0.00010 0.00019 0.00029 -2.10642 D6 -0.06234 0.00001 0.00038 0.00018 0.00056 -0.06178 D7 2.07188 0.00000 0.00026 0.00010 0.00036 2.07224 D8 1.04707 -0.00001 -0.00008 0.00001 -0.00007 1.04700 D9 3.09144 0.00000 0.00020 0.00000 0.00020 3.09164 D10 -1.05753 0.00000 0.00008 -0.00008 0.00000 -1.05753 D11 -1.01862 0.00000 -0.00023 0.00014 -0.00009 -1.01872 D12 1.00337 0.00001 0.00013 0.00014 0.00027 1.00365 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 -1.11959 0.00001 0.00036 0.00000 0.00036 -1.11923 D16 1.01862 0.00000 0.00023 -0.00014 0.00009 1.01872 D17 1.11959 -0.00001 -0.00036 0.00000 -0.00036 1.11923 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.00337 -0.00001 -0.00013 -0.00014 -0.00027 -1.00365 D20 -2.07188 0.00000 -0.00026 -0.00010 -0.00036 -2.07224 D21 1.05753 0.00000 -0.00008 0.00008 0.00000 1.05753 D22 2.10671 0.00000 -0.00010 -0.00019 -0.00029 2.10642 D23 -1.04707 0.00001 0.00008 -0.00001 0.00007 -1.04700 D24 0.06234 -0.00001 -0.00038 -0.00018 -0.00056 0.06178 D25 -3.09144 0.00000 -0.00020 0.00000 -0.00020 -3.09164 D26 3.13437 0.00001 0.00020 0.00017 0.00037 3.13474 D27 -0.01124 0.00000 0.00004 -0.00005 -0.00001 -0.01125 D28 0.00537 0.00000 0.00002 -0.00002 0.00000 0.00538 D29 -3.14024 -0.00001 -0.00014 -0.00023 -0.00038 -3.14061 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-8.215677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3383 -DE/DX = 0.0 ! ! R2 R(1,3) 1.086 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5072 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1003 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0986 -DE/DX = 0.0 ! ! R8 R(6,9) 1.555 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1003 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0986 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5072 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.3383 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0917 -DE/DX = 0.0 ! ! R14 R(13,15) 1.086 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.0039 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7023 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2934 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.2172 -DE/DX = 0.0 ! ! A5 A(1,2,6) 125.2082 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5711 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.92 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.8492 -DE/DX = 0.0 ! ! A9 A(2,6,9) 112.65 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.7155 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.0755 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4418 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.0755 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4418 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.65 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.7155 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.92 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8492 -DE/DX = 0.0 ! ! A19 A(9,12,13) 125.2082 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5711 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.2172 -DE/DX = 0.0 ! ! A22 A(12,13,15) 122.0039 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7023 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2934 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.3079 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.5864 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9223 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.6438 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.7053 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -3.5718 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 118.7099 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 59.9928 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 177.1263 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -60.5921 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -58.3629 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 57.4891 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) -180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.148 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.3629 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.148 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.4891 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -118.7099 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 60.5921 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 120.7053 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -59.9928 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 3.5718 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -177.1263 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.5864 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.6438 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3079 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006998 -0.225827 -0.135273 2 6 0 -1.885849 0.447535 0.148491 3 1 0 -3.932611 0.280178 -0.393187 4 1 0 -3.041219 -1.312928 -0.116342 5 1 0 -1.896894 1.538681 0.115957 6 6 0 -0.562584 -0.179290 0.505855 7 1 0 -0.244954 0.158691 1.503626 8 1 0 -0.669964 -1.271184 0.561462 9 6 0 0.562584 0.179290 -0.505855 10 1 0 0.244954 -0.158691 -1.503626 11 1 0 0.669964 1.271184 -0.561462 12 6 0 1.885849 -0.447535 -0.148491 13 6 0 3.006998 0.225827 0.135273 14 1 0 1.896894 -1.538681 -0.115957 15 1 0 3.932611 -0.280178 0.393187 16 1 0 3.041219 1.312928 0.116342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338251 0.000000 3 H 1.085964 2.123831 0.000000 4 H 1.087805 2.122322 1.846405 0.000000 5 H 2.099746 1.091686 2.446876 3.081415 0.000000 6 C 2.527523 1.507199 3.518021 2.795692 2.209939 7 H 3.234614 2.147640 4.148671 3.550923 2.561036 8 H 2.653289 2.145441 3.736702 2.466578 3.098253 9 C 3.611560 2.548518 4.497738 3.919927 2.878128 10 H 3.528752 2.763570 4.344851 3.749100 3.176733 11 H 3.992835 2.777518 4.711062 4.544078 2.668185 12 C 4.897885 3.887808 5.868894 5.002592 4.280669 13 C 6.036998 4.897885 6.959914 6.245959 5.076625 14 H 5.076625 4.280669 6.112956 4.943270 4.890477 15 H 6.959914 5.868894 7.924273 7.068274 6.112956 16 H 6.245959 5.002592 7.068274 6.629126 4.943270 6 7 8 9 10 6 C 0.000000 7 H 1.100303 0.000000 8 H 1.098570 1.764326 0.000000 9 C 1.555036 2.165769 2.182250 0.000000 10 H 2.165769 3.063381 2.517798 1.100303 0.000000 11 H 2.182250 2.517798 3.085450 1.098570 1.764326 12 C 2.548518 2.763570 2.777518 1.507199 2.147640 13 C 3.611560 3.528752 3.992835 2.527523 3.234614 14 H 2.878128 3.176733 2.668185 2.209939 2.561036 15 H 4.497738 4.344851 4.711062 3.518021 4.148671 16 H 3.919927 3.749100 4.544078 2.795692 3.550923 11 12 13 14 15 11 H 0.000000 12 C 2.145441 0.000000 13 C 2.653289 1.338251 0.000000 14 H 3.098253 1.091686 2.099746 0.000000 15 H 3.736702 2.123831 1.085964 2.446876 0.000000 16 H 2.466578 2.122322 1.087805 3.081415 1.846405 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 -3.006998 -0.225827 -0.135273 2 6 0 -1.885849 0.447535 0.148491 3 1 0 -3.932611 0.280178 -0.393187 4 1 0 -3.041219 -1.312928 -0.116342 5 1 0 -1.896894 1.538681 0.115957 6 6 0 -0.562584 -0.179290 0.505855 7 1 0 -0.244954 0.158691 1.503626 8 1 0 -0.669964 -1.271184 0.561462 9 6 0 0.562584 0.179290 -0.505855 10 1 0 0.244954 -0.158691 -1.503626 11 1 0 0.669964 1.271184 -0.561462 12 6 0 1.885849 -0.447535 -0.148491 13 6 0 3.006998 0.225827 0.135273 14 1 0 1.896894 -1.538681 -0.115957 15 1 0 3.932611 -0.280178 0.393187 16 1 0 3.041219 1.312928 0.116342 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2119817 1.3275016 1.3072381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18543 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81137 -0.77188 -0.71270 -0.63349 Alpha occ. eigenvalues -- -0.55827 -0.54958 -0.47723 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40359 -0.40284 -0.38155 -0.35142 -0.33860 Alpha occ. eigenvalues -- -0.33001 -0.26067 -0.24744 Alpha virt. eigenvalues -- 0.01850 0.02600 0.10947 0.11311 0.12773 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18696 0.18726 Alpha virt. eigenvalues -- 0.19156 0.20509 0.24125 0.29710 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51113 0.53614 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56906 0.59158 0.62544 0.62961 Alpha virt. eigenvalues -- 0.66082 0.67255 0.70883 0.71126 0.71901 Alpha virt. eigenvalues -- 0.76220 0.79265 0.81431 0.85456 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90662 0.94140 0.95225 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99068 1.00332 1.03507 1.14084 Alpha virt. eigenvalues -- 1.22048 1.23465 1.36533 1.37208 1.41509 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999671 0.648068 0.365961 0.374881 -0.045464 -0.038257 2 C 0.648068 4.860332 -0.026332 -0.040196 0.370675 0.346903 3 H 0.365961 -0.026332 0.581269 -0.041576 -0.007375 0.004762 4 H 0.374881 -0.040196 -0.041576 0.585070 0.005558 -0.011373 5 H -0.045464 0.370675 -0.007375 0.005558 0.608979 -0.053836 6 C -0.038257 0.346903 0.004762 -0.011373 -0.053836 5.139083 7 H 0.000868 -0.036518 -0.000208 0.000182 -0.002149 0.366591 8 H -0.005185 -0.044656 0.000114 0.006150 0.005020 0.374505 9 C -0.001174 -0.043425 -0.000107 0.000190 -0.002132 0.303401 10 H 0.001688 0.000634 -0.000053 0.000072 -0.000237 -0.046754 11 H 0.000086 -0.001583 0.000008 0.000016 0.003887 -0.041863 12 C -0.000072 0.004861 0.000002 -0.000004 0.000059 -0.043425 13 C 0.000000 -0.000072 0.000000 0.000000 0.000001 -0.001174 14 H 0.000001 0.000059 0.000000 -0.000001 0.000004 -0.002132 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000107 16 H 0.000000 -0.000004 0.000000 0.000000 -0.000001 0.000190 7 8 9 10 11 12 1 C 0.000868 -0.005185 -0.001174 0.001688 0.000086 -0.000072 2 C -0.036518 -0.044656 -0.043425 0.000634 -0.001583 0.004861 3 H -0.000208 0.000114 -0.000107 -0.000053 0.000008 0.000002 4 H 0.000182 0.006150 0.000190 0.000072 0.000016 -0.000004 5 H -0.002149 0.005020 -0.002132 -0.000237 0.003887 0.000059 6 C 0.366591 0.374505 0.303401 -0.046754 -0.041863 -0.043425 7 H 0.606986 -0.036570 -0.046754 0.006209 -0.004792 0.000634 8 H -0.036570 0.608877 -0.041863 -0.004792 0.005280 -0.001583 9 C -0.046754 -0.041863 5.139083 0.366591 0.374505 0.346903 10 H 0.006209 -0.004792 0.366591 0.606986 -0.036570 -0.036518 11 H -0.004792 0.005280 0.374505 -0.036570 0.608877 -0.044656 12 C 0.000634 -0.001583 0.346903 -0.036518 -0.044656 4.860332 13 C 0.001688 0.000086 -0.038257 0.000868 -0.005185 0.648068 14 H -0.000237 0.003887 -0.053836 -0.002149 0.005020 0.370675 15 H -0.000053 0.000008 0.004762 -0.000208 0.000114 -0.026332 16 H 0.000072 0.000016 -0.011373 0.000182 0.006150 -0.040196 13 14 15 16 1 C 0.000000 0.000001 0.000000 0.000000 2 C -0.000072 0.000059 0.000002 -0.000004 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 -0.000001 0.000000 0.000000 5 H 0.000001 0.000004 0.000000 -0.000001 6 C -0.001174 -0.002132 -0.000107 0.000190 7 H 0.001688 -0.000237 -0.000053 0.000072 8 H 0.000086 0.003887 0.000008 0.000016 9 C -0.038257 -0.053836 0.004762 -0.011373 10 H 0.000868 -0.002149 -0.000208 0.000182 11 H -0.005185 0.005020 0.000114 0.006150 12 C 0.648068 0.370675 -0.026332 -0.040196 13 C 4.999671 -0.045464 0.365961 0.374881 14 H -0.045464 0.608979 -0.007375 0.005558 15 H 0.365961 -0.007375 0.581269 -0.041576 16 H 0.374881 0.005558 -0.041576 0.585070 Mulliken atomic charges: 1 1 C -0.301072 2 C -0.038748 3 H 0.123534 4 H 0.121031 5 H 0.117010 6 C -0.296515 7 H 0.144054 8 H 0.130706 9 C -0.296515 10 H 0.144054 11 H 0.130706 12 C -0.038748 13 C -0.301072 14 H 0.117010 15 H 0.123534 16 H 0.121031 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056507 2 C 0.078261 6 C -0.021755 9 C -0.021755 12 C 0.078261 13 C -0.056507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 931.0781 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= -38.5765 YY= -35.9646 ZZ= -40.7963 XY= -0.1116 XZ= 1.1555 YZ= 0.0682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1307 YY= 2.4812 ZZ= -2.3505 XY= -0.1116 XZ= 1.1555 YZ= 0.0682 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= -1048.2529 YYYY= -100.6523 ZZZZ= -84.7400 XXXY= -7.4729 XXXZ= 28.4631 YYYX= -0.6480 YYYZ= 1.0195 ZZZX= -0.1876 ZZZY= 1.9780 XXYY= -188.8954 XXZZ= -217.9432 YYZZ= -33.4878 XXYZ= -1.6393 YYXZ= 0.3949 ZZXY= -0.8552 N-N= 2.109997838348D+02 E-N=-9.647391465287D+02 KE= 2.331488759889D+02 Symmetry AG KE= 1.181511771151D+02 Symmetry AU KE= 1.149976988738D+02 1|1|UNPC-CHWS-LAP03|FOpt|RB3LYP|6-31G|C6H10|XX108|05-Nov-2011|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1|C,-3.00699826 73,-0.2258265924,-0.1352731414|C,-1.8858486675,0.4475354817,0.14849068 67|H,-3.9326108355,0.2801778189,-0.3931873473|H,-3.0412185889,-1.31292 8488,-0.1163415355|H,-1.8968940882,1.5386810331,0.1159565714|C,-0.5625 835537,-0.1792900807,0.5058547878|H,-0.2449542336,0.1586906473,1.50362 57721|H,-0.6699638618,-1.271184016,0.5614621379|C,0.5625835537,0.17929 00807,-0.5058547878|H,0.2449542336,-0.1586906473,-1.5036257721|H,0.669 9638618,1.271184016,-0.5614621379|C,1.8858486675,-0.4475354817,-0.1484 906867|C,3.0069982673,0.2258265924,0.1352731414|H,1.8968940882,-1.5386 810331,-0.1159565714|H,3.9326108355,-0.2801778189,0.3931873473|H,3.041 2185889,1.312928488,0.1163415355||Version=IA32W-G09RevB.01|State=1-AG| HF=-234.5596967|RMSD=3.835e-009|RMSF=4.411e-005|Dipole=0.,0.,0.|Quadru pole=-0.0971858,1.8447162,-1.7475304,-0.0829554,0.8590598,0.0506984|PG =CI [X(C6H10)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 3 minutes 51.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 05 17:21:55 2011.