Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22123/Gau-13166.inp -scrdir=/home/scan-user-1/run/22123/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 13167. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3275683.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ TS_opt2deriv ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32392 0.69645 -0.28392 C -0.4108 1.42751 0.48493 C -0.41201 -1.42731 0.48486 C -1.32452 -0.69544 -0.28396 H -1.89188 1.21508 -1.05484 H -1.89289 -1.21354 -1.05493 H -0.36783 -2.50838 0.37326 H -0.36578 2.50857 0.37344 C 1.53955 -0.70429 -0.22833 H 2.09477 -1.22961 0.54442 H 1.47975 -1.23117 -1.17497 C 1.54025 0.70322 -0.22838 H 2.09591 1.22811 0.54434 H 1.48087 1.23015 -1.17502 H -0.14163 1.07732 1.47656 H -0.14258 -1.07743 1.47653 The following ModRedundant input section has been read: B 2 12 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3998 estimate D2E/DX2 ! ! R2 R(1,4) 1.3919 estimate D2E/DX2 ! ! R3 R(1,5) 1.089 estimate D2E/DX2 ! ! R4 R(2,8) 1.0877 estimate D2E/DX2 ! ! R5 R(2,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(2,13) 2.5153 estimate D2E/DX2 ! ! R7 R(2,14) 2.5244 estimate D2E/DX2 ! ! R8 R(2,15) 1.0856 estimate D2E/DX2 ! ! R9 R(3,4) 1.3998 estimate D2E/DX2 ! ! R10 R(3,7) 1.0877 estimate D2E/DX2 ! ! R11 R(3,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,10) 2.5153 estimate D2E/DX2 ! ! R13 R(3,11) 2.5243 estimate D2E/DX2 ! ! R14 R(3,16) 1.0856 estimate D2E/DX2 ! ! R15 R(4,6) 1.089 estimate D2E/DX2 ! ! R16 R(7,9) 2.6935 estimate D2E/DX2 ! ! R17 R(8,12) 2.6934 estimate D2E/DX2 ! ! R18 R(9,10) 1.0869 estimate D2E/DX2 ! ! R19 R(9,11) 1.085 estimate D2E/DX2 ! ! R20 R(9,12) 1.4075 estimate D2E/DX2 ! ! R21 R(9,16) 2.4239 estimate D2E/DX2 ! ! R22 R(12,13) 1.0869 estimate D2E/DX2 ! ! R23 R(12,14) 1.085 estimate D2E/DX2 ! ! R24 R(12,15) 2.4239 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.5047 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.7074 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.4249 estimate D2E/DX2 ! ! A4 A(1,2,8) 119.3258 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.6705 estimate D2E/DX2 ! ! A6 A(8,2,15) 113.8274 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.3263 estimate D2E/DX2 ! ! A8 A(4,3,16) 119.6717 estimate D2E/DX2 ! ! A9 A(7,3,16) 113.8269 estimate D2E/DX2 ! ! A10 A(1,4,3) 121.5036 estimate D2E/DX2 ! ! A11 A(1,4,6) 118.4252 estimate D2E/DX2 ! ! A12 A(3,4,6) 118.7078 estimate D2E/DX2 ! ! A13 A(10,9,11) 114.4397 estimate D2E/DX2 ! ! A14 A(10,9,12) 118.8879 estimate D2E/DX2 ! ! A15 A(11,9,12) 119.0503 estimate D2E/DX2 ! ! A16 A(9,12,13) 118.8911 estimate D2E/DX2 ! ! A17 A(9,12,14) 119.0541 estimate D2E/DX2 ! ! A18 A(13,12,14) 114.4382 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 173.0959 estimate D2E/DX2 ! ! D2 D(4,1,2,15) -38.3287 estimate D2E/DX2 ! ! D3 D(5,1,2,8) 6.6362 estimate D2E/DX2 ! ! D4 D(5,1,2,15) 155.2116 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0002 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -166.4943 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 166.4968 estimate D2E/DX2 ! ! D8 D(5,1,4,6) 0.0024 estimate D2E/DX2 ! ! D9 D(7,3,4,1) -173.0901 estimate D2E/DX2 ! ! D10 D(7,3,4,6) -6.6327 estimate D2E/DX2 ! ! D11 D(16,3,4,1) 38.3323 estimate D2E/DX2 ! ! D12 D(16,3,4,6) -155.2103 estimate D2E/DX2 ! ! D13 D(10,9,12,13) -0.0039 estimate D2E/DX2 ! ! D14 D(10,9,12,14) 147.8946 estimate D2E/DX2 ! ! D15 D(11,9,12,13) -147.8922 estimate D2E/DX2 ! ! D16 D(11,9,12,14) 0.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323921 0.696449 -0.283918 2 6 0 -0.410799 1.427514 0.484928 3 6 0 -0.412013 -1.427307 0.484856 4 6 0 -1.324517 -0.695439 -0.283959 5 1 0 -1.891884 1.215075 -1.054838 6 1 0 -1.892890 -1.213538 -1.054930 7 1 0 -0.367831 -2.508384 0.373260 8 1 0 -0.365781 2.508568 0.373443 9 6 0 1.539552 -0.704287 -0.228325 10 1 0 2.094765 -1.229614 0.544422 11 1 0 1.479754 -1.231166 -1.174970 12 6 0 1.540248 0.703222 -0.228380 13 1 0 2.095910 1.228113 0.544340 14 1 0 1.480869 1.230148 -1.175023 15 1 0 -0.141626 1.077320 1.476558 16 1 0 -0.142580 -1.077433 1.476528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399776 0.000000 3 C 2.435760 2.854821 0.000000 4 C 1.391888 2.435774 1.399775 0.000000 5 H 1.088978 2.147003 3.397478 2.136872 0.000000 6 H 2.136875 3.397486 2.147006 1.088977 2.428613 7 H 3.408364 3.937716 1.087719 2.152662 4.269233 8 H 2.152657 1.087719 3.937723 3.408374 2.458069 9 C 3.188202 2.976101 2.199998 2.864623 4.017689 10 H 4.010396 3.652632 2.515267 3.558518 4.942419 11 H 3.517139 3.660332 2.524337 2.990793 4.167310 12 C 2.864715 2.199998 2.976438 3.188451 3.567150 13 H 3.558640 2.515329 3.653009 4.010667 4.296515 14 H 2.990945 2.524440 3.660638 3.517395 3.374927 15 H 2.154567 1.085551 2.707349 2.764295 3.080640 16 H 2.764307 2.707392 1.085550 2.154579 3.837118 6 7 8 9 10 6 H 0.000000 7 H 2.458080 0.000000 8 H 4.269237 5.016952 0.000000 9 C 3.567110 2.693470 3.783498 0.000000 10 H 4.296461 2.780095 4.478563 1.086907 0.000000 11 H 3.374826 2.727980 4.448505 1.085041 1.826075 12 C 4.017909 3.783801 2.693402 1.407509 2.154198 13 H 4.942656 4.478917 2.780053 2.154232 2.457727 14 H 4.167526 4.448763 2.728043 2.154465 3.063297 15 H 3.837107 3.758418 1.820873 2.984478 3.345485 16 H 3.080648 1.820868 3.758460 2.423908 2.428517 11 12 13 14 15 11 H 0.000000 12 C 2.154425 0.000000 13 H 3.063287 1.086907 0.000000 14 H 2.461314 1.085039 1.826058 0.000000 15 H 3.871509 2.423935 2.428649 3.112351 0.000000 16 H 3.112241 2.984854 3.345946 3.871852 2.154753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323921 0.696450 -0.283918 2 6 0 -0.410798 1.427514 0.484928 3 6 0 -0.412014 -1.427307 0.484856 4 6 0 -1.324518 -0.695438 -0.283959 5 1 0 -1.891883 1.215076 -1.054838 6 1 0 -1.892891 -1.213537 -1.054930 7 1 0 -0.367833 -2.508384 0.373260 8 1 0 -0.365779 2.508568 0.373443 9 6 0 1.539551 -0.704288 -0.228325 10 1 0 2.094764 -1.229615 0.544422 11 1 0 1.479753 -1.231167 -1.174970 12 6 0 1.540248 0.703221 -0.228380 13 1 0 2.095911 1.228112 0.544340 14 1 0 1.480870 1.230147 -1.175023 15 1 0 -0.141625 1.077320 1.476558 16 1 0 -0.142581 -1.077433 1.476528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722795 3.5362053 2.2937018 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7245077909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545346309 A.U. after 13 cycles Convg = 0.6305D-08 -V/T = 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18723 -10.18722 -10.18469 -10.18418 -10.17432 Alpha occ. eigenvalues -- -10.17376 -0.80000 -0.73753 -0.70789 -0.61763 Alpha occ. eigenvalues -- -0.57652 -0.51287 -0.48367 -0.45730 -0.41769 Alpha occ. eigenvalues -- -0.39879 -0.39658 -0.36086 -0.35204 -0.33619 Alpha occ. eigenvalues -- -0.33591 -0.22409 -0.21703 Alpha virt. eigenvalues -- -0.00236 0.01629 0.09687 0.11151 0.12913 Alpha virt. eigenvalues -- 0.14260 0.14882 0.15073 0.17443 0.20439 Alpha virt. eigenvalues -- 0.20498 0.24053 0.25021 0.28627 0.31588 Alpha virt. eigenvalues -- 0.36733 0.42293 0.47199 0.50211 0.52270 Alpha virt. eigenvalues -- 0.55651 0.57804 0.58527 0.61578 0.62537 Alpha virt. eigenvalues -- 0.64111 0.65957 0.67781 0.68472 0.73548 Alpha virt. eigenvalues -- 0.74804 0.81667 0.84346 0.86111 0.86341 Alpha virt. eigenvalues -- 0.86680 0.88260 0.89341 0.93796 0.95207 Alpha virt. eigenvalues -- 0.96149 0.98628 0.99793 1.05121 1.07137 Alpha virt. eigenvalues -- 1.13155 1.15083 1.23385 1.29961 1.39051 Alpha virt. eigenvalues -- 1.39753 1.49234 1.53016 1.61144 1.61717 Alpha virt. eigenvalues -- 1.75241 1.80057 1.80127 1.92744 1.92975 Alpha virt. eigenvalues -- 1.97987 1.99133 2.02434 2.04912 2.05202 Alpha virt. eigenvalues -- 2.08050 2.15032 2.17999 2.19144 2.24182 Alpha virt. eigenvalues -- 2.26690 2.28273 2.41808 2.51163 2.57980 Alpha virt. eigenvalues -- 2.59318 2.61203 2.64288 2.68479 2.86453 Alpha virt. eigenvalues -- 3.03737 4.11932 4.22817 4.28394 4.28627 Alpha virt. eigenvalues -- 4.43932 4.54607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.798313 0.534159 -0.044250 0.575263 0.370104 -0.045196 2 C 0.534159 5.096276 -0.031486 -0.044245 -0.059616 0.006645 3 C -0.044250 -0.031486 5.096294 0.534150 0.006645 -0.059616 4 C 0.575263 -0.044245 0.534150 4.798300 -0.045197 0.370103 5 H 0.370104 -0.059616 0.006645 -0.045197 0.616783 -0.008366 6 H -0.045196 0.006645 -0.059616 0.370103 -0.008366 0.616779 7 H 0.005613 0.000448 0.361949 -0.027744 -0.000155 -0.007048 8 H -0.027745 0.361949 0.000448 0.005614 -0.007048 -0.000155 9 C -0.024936 -0.016025 0.131304 -0.015101 -0.000116 0.000959 10 H 0.000615 0.001077 -0.010735 0.000440 0.000006 -0.000050 11 H 0.000705 0.000876 -0.010052 -0.002848 0.000001 0.000369 12 C -0.015101 0.131294 -0.016015 -0.024921 0.000958 -0.000115 13 H 0.000440 -0.010729 0.001076 0.000614 -0.000050 0.000006 14 H -0.002846 -0.010045 0.000875 0.000704 0.000369 0.000001 15 H -0.030021 0.370481 0.005539 -0.012949 0.005247 -0.000026 16 H -0.012948 0.005537 0.370481 -0.030020 -0.000026 0.005247 7 8 9 10 11 12 1 C 0.005613 -0.027745 -0.024936 0.000615 0.000705 -0.015101 2 C 0.000448 0.361949 -0.016025 0.001077 0.000876 0.131294 3 C 0.361949 0.000448 0.131304 -0.010735 -0.010052 -0.016015 4 C -0.027744 0.005614 -0.015101 0.000440 -0.002848 -0.024921 5 H -0.000155 -0.007048 -0.000116 0.000006 0.000001 0.000958 6 H -0.007048 -0.000155 0.000959 -0.000050 0.000369 -0.000115 7 H 0.575884 -0.000009 -0.006842 0.000461 -0.000799 0.001097 8 H -0.000009 0.575887 0.001098 -0.000032 -0.000031 -0.006844 9 C -0.006842 0.001098 5.036469 0.374914 0.381640 0.529279 10 H 0.000461 -0.000032 0.374914 0.571760 -0.041548 -0.037710 11 H -0.000799 -0.000031 0.381640 -0.041548 0.555396 -0.034700 12 C 0.001097 -0.006844 0.529279 -0.037710 -0.034700 5.036477 13 H -0.000032 0.000460 -0.037707 -0.008116 0.004736 0.374917 14 H -0.000031 -0.000799 -0.034697 0.004736 -0.008000 0.381639 15 H -0.000084 -0.042417 -0.006600 0.000487 0.000002 -0.016623 16 H -0.042417 -0.000084 -0.016623 -0.002622 0.001155 -0.006595 13 14 15 16 1 C 0.000440 -0.002846 -0.030021 -0.012948 2 C -0.010729 -0.010045 0.370481 0.005537 3 C 0.001076 0.000875 0.005539 0.370481 4 C 0.000614 0.000704 -0.012949 -0.030020 5 H -0.000050 0.000369 0.005247 -0.000026 6 H 0.000006 0.000001 -0.000026 0.005247 7 H -0.000032 -0.000031 -0.000084 -0.042417 8 H 0.000460 -0.000799 -0.042417 -0.000084 9 C -0.037707 -0.034697 -0.006600 -0.016623 10 H -0.008116 0.004736 0.000487 -0.002622 11 H 0.004736 -0.008000 0.000002 0.001155 12 C 0.374917 0.381639 -0.016623 -0.006595 13 H 0.571748 -0.041553 -0.002621 0.000486 14 H -0.041553 0.555391 0.001155 0.000002 15 H -0.002621 0.001155 0.566787 0.005440 16 H 0.000486 0.000002 0.005440 0.566777 Mulliken atomic charges: 1 1 C -0.082171 2 C -0.336596 3 C -0.336607 4 C -0.082164 5 H 0.120459 6 H 0.120463 7 H 0.139708 8 H 0.139708 9 C -0.297014 10 H 0.146318 11 H 0.153096 12 C -0.297037 13 H 0.146324 14 H 0.153098 15 H 0.156204 16 H 0.156210 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038288 2 C -0.040683 3 C -0.040688 4 C 0.038299 9 C 0.002400 12 C 0.002385 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 608.4678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4753 Y= -0.0002 Z= -0.0019 Tot= 0.4753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1334 YY= -35.8469 ZZ= -36.8015 XY= 0.0021 XZ= 2.3122 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5395 YY= 1.7470 ZZ= 0.7925 XY= 0.0021 XZ= 2.3122 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6750 YYY= -0.0011 ZZZ= 0.3066 XYY= 0.7131 XXY= 0.0013 XXZ= -2.0572 XZZ= 1.1732 YZZ= -0.0007 YYZ= -1.2068 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.1318 YYYY= -313.5504 ZZZZ= -102.2118 XXXY= 0.0127 XXXZ= 15.9173 YYYX= 0.0082 YYYZ= -0.0041 ZZZX= 1.9798 ZZZY= -0.0015 XXYY= -120.3859 XXZZ= -81.4095 YYZZ= -71.7353 XXYZ= -0.0032 YYXZ= 3.8235 ZZXY= 0.0004 N-N= 2.247245077909D+02 E-N=-9.915130503659D+02 KE= 2.320742718872D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026512 0.000027969 0.000028064 2 6 0.009978785 -0.003626033 -0.003614882 3 6 0.009985562 0.003630902 -0.003613948 4 6 0.000031624 -0.000023171 0.000030660 5 1 -0.000013526 0.000020026 -0.000016791 6 1 -0.000014755 -0.000020162 -0.000016581 7 1 -0.000011760 0.000035525 -0.000015389 8 1 -0.000014252 -0.000035351 -0.000013636 9 6 -0.009949711 -0.003680324 0.003605190 10 1 -0.000010496 0.000019895 0.000007609 11 1 -0.000001951 0.000025124 0.000026329 12 6 -0.009980685 0.003675817 0.003620807 13 1 -0.000012836 -0.000023224 0.000011561 14 1 -0.000004679 -0.000028506 0.000022688 15 1 -0.000002498 -0.000006639 -0.000031328 16 1 -0.000005333 0.000008152 -0.000030352 ------------------------------------------------------------------- Cartesian Forces: Max 0.009985562 RMS 0.003238885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005738569 RMS 0.001490566 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00068507 RMS(Int)= 0.00048259 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00048259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323095 0.696183 -0.284011 2 6 0 -0.410171 1.427275 0.485160 3 6 0 -0.412227 -1.427646 0.485149 4 6 0 -1.324128 -0.695661 -0.284070 5 1 0 -1.890695 1.214933 -1.055115 6 1 0 -1.892339 -1.213616 -1.055257 7 1 0 -0.368042 -2.508648 0.373653 8 1 0 -0.365880 2.508672 0.373584 9 6 0 1.538824 -0.703928 -0.228319 10 1 0 2.094399 -1.229185 0.544284 11 1 0 1.478897 -1.230739 -1.175081 12 6 0 1.539627 0.703625 -0.228463 13 1 0 2.096189 1.228233 0.544069 14 1 0 1.480478 1.230257 -1.175476 15 1 0 -0.141570 1.077235 1.477061 16 1 0 -0.143011 -1.077751 1.476826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399839 0.000000 3 C 2.435557 2.854922 0.000000 4 C 1.391844 2.435958 1.399666 0.000000 5 H 1.088978 2.146972 3.397279 2.136791 0.000000 6 H 2.136865 3.397648 2.146950 1.088977 2.428549 7 H 3.408165 3.937728 1.087635 2.152585 4.269063 8 H 2.152628 1.088039 3.938171 3.408592 2.457642 9 C 3.186532 2.974838 2.199865 2.863507 4.015870 10 H 4.009037 3.651459 2.515166 3.557689 4.940927 11 H 3.515422 3.659238 2.524181 2.989509 4.165315 12 C 2.863270 2.198782 2.976793 3.187819 3.565374 13 H 3.558130 2.514941 3.653671 4.010704 4.295673 14 H 2.989978 2.524101 3.661210 3.517042 3.373355 15 H 2.154664 1.085607 2.707687 2.764631 3.080636 16 H 2.764053 2.707385 1.085507 2.154480 3.836864 6 7 8 9 10 6 H 0.000000 7 H 2.458124 0.000000 8 H 4.269320 5.017320 0.000000 9 C 3.566018 2.693607 3.782985 0.000000 10 H 4.295679 2.780244 4.478134 1.086957 0.000000 11 H 3.373409 2.728152 4.448006 1.085118 1.826215 12 C 4.017187 3.784236 2.692881 1.407553 2.154221 13 H 4.942552 4.479481 2.780354 2.154178 2.457419 14 H 4.166877 4.449296 2.728181 2.154433 3.063223 15 H 3.837425 3.758637 1.821260 2.984054 3.345027 16 H 3.080593 1.820740 3.758888 2.424011 2.428697 11 12 13 14 15 11 H 0.000000 12 C 2.154423 0.000000 13 H 3.063179 1.087097 0.000000 14 H 2.460997 1.085207 1.826455 0.000000 15 H 3.871242 2.423802 2.429164 3.112942 0.000000 16 H 3.112331 2.985395 3.346881 3.872638 2.154987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321539 0.699223 -0.284038 2 6 0 -0.406955 1.428237 0.485134 3 6 0 -0.415503 -1.426672 0.485123 4 6 0 -1.325737 -0.692615 -0.284097 5 1 0 -1.887957 1.219262 -1.055142 6 1 0 -1.895124 -1.209277 -1.055284 7 1 0 -0.373776 -2.507772 0.373626 8 1 0 -0.360205 2.509530 0.373558 9 6 0 1.537189 -0.707392 -0.228345 10 1 0 2.091568 -1.233912 0.544257 11 1 0 1.476065 -1.234065 -1.175108 12 6 0 1.541193 0.700156 -0.228490 13 1 0 2.098946 1.223496 0.544042 14 1 0 1.483241 1.226921 -1.175503 15 1 0 -0.139150 1.077587 1.477034 16 1 0 -0.145492 -1.077390 1.476799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716427 3.5384272 2.2947286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7444013609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545374644 A.U. after 9 cycles Convg = 0.5776D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098818 -0.000020644 0.000004219 2 6 0.010051136 -0.003462579 -0.003667510 3 6 0.010154937 0.003670614 -0.003602126 4 6 -0.000073271 0.000107227 -0.000023619 5 1 -0.000018360 0.000021092 -0.000014560 6 1 -0.000019443 -0.000017686 -0.000014992 7 1 -0.000003675 -0.000019754 -0.000029940 8 1 0.000015774 -0.000247002 0.000029907 9 6 -0.009934500 -0.003864660 0.003605929 10 1 -0.000010655 0.000031032 -0.000030904 11 1 0.000014428 0.000036945 0.000080405 12 6 -0.009990099 0.003839832 0.003670406 13 1 -0.000078139 -0.000055763 -0.000094039 14 1 0.000011743 -0.000055290 0.000135927 15 1 -0.000011696 0.000018457 -0.000055843 16 1 -0.000009362 0.000018180 0.000006739 ------------------------------------------------------------------- Cartesian Forces: Max 0.010154937 RMS 0.003262267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005753996 RMS 0.001479385 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00068504 RMS(Int)= 0.00048258 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00048258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323532 0.696670 -0.284029 2 6 0 -0.411013 1.427853 0.485222 3 6 0 -0.411385 -1.427069 0.485088 4 6 0 -1.323691 -0.695174 -0.284052 5 1 0 -1.891333 1.215152 -1.055165 6 1 0 -1.891700 -1.213397 -1.055207 7 1 0 -0.367930 -2.508488 0.373401 8 1 0 -0.365992 2.508832 0.373836 9 6 0 1.538931 -0.704690 -0.228408 10 1 0 2.095044 -1.229734 0.544151 11 1 0 1.479363 -1.231275 -1.175423 12 6 0 1.539519 0.702863 -0.228374 13 1 0 2.095544 1.227685 0.544202 14 1 0 1.480012 1.229721 -1.175134 15 1 0 -0.142057 1.077639 1.476856 16 1 0 -0.142524 -1.077348 1.477031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399666 0.000000 3 C 2.435944 2.854922 0.000000 4 C 1.391844 2.435571 1.399839 0.000000 5 H 1.088978 2.146947 3.397640 2.136862 0.000000 6 H 2.136794 3.397287 2.146975 1.088977 2.428549 7 H 3.408582 3.938164 1.088039 2.152634 4.269316 8 H 2.152579 1.087635 3.937735 3.408175 2.458112 9 C 3.187569 2.976455 2.198782 2.863178 4.016968 10 H 4.010434 3.653295 2.514879 3.558008 4.942315 11 H 3.516786 3.660905 2.523998 2.989826 4.166661 12 C 2.863599 2.199865 2.975175 3.186782 3.566058 13 H 3.557812 2.515228 3.651836 4.009308 4.295733 14 H 2.989661 2.524285 3.659544 3.515679 3.373511 15 H 2.154469 1.085507 2.707342 2.764040 3.080586 16 H 2.764644 2.707730 1.085606 2.154676 3.837435 6 7 8 9 10 6 H 0.000000 7 H 2.457653 0.000000 8 H 4.269068 5.017320 0.000000 9 C 3.565334 2.692950 3.783933 0.000000 10 H 4.295619 2.780396 4.479127 1.087097 0.000000 11 H 3.373254 2.728117 4.449038 1.085209 1.826472 12 C 4.016090 3.783288 2.693539 1.407553 2.154143 13 H 4.941164 4.478489 2.780202 2.154255 2.457419 14 H 4.165532 4.448265 2.728216 2.154463 3.063189 15 H 3.836853 3.758847 1.820746 2.985019 3.346420 16 H 3.080643 1.821254 3.758679 2.423775 2.429031 11 12 13 14 15 11 H 0.000000 12 C 2.154394 0.000000 13 H 3.063213 1.086956 0.000000 14 H 2.460997 1.085116 1.826198 0.000000 15 H 3.872295 2.424038 2.428830 3.112441 0.000000 16 H 3.112832 2.984430 3.345488 3.871585 2.154987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325140 -0.693633 -0.284056 2 6 0 0.414282 -1.426884 0.485195 3 6 0 0.408177 1.428031 0.485062 4 6 0 1.322140 0.698208 -0.284079 5 1 0 1.894115 -1.210825 -1.055192 6 1 0 1.888973 1.217718 -1.055234 7 1 0 0.362268 2.509349 0.373375 8 1 0 0.371713 -2.507962 0.373809 9 6 0 -1.540495 0.701230 -0.228435 10 1 0 -2.097798 1.225011 0.544124 11 1 0 -1.482122 1.227948 -1.175450 12 6 0 -1.537890 -0.706321 -0.228400 13 1 0 -2.092723 -1.232403 0.544175 14 1 0 -1.477188 -1.233043 -1.175161 15 1 0 0.144532 -1.077281 1.476829 16 1 0 0.140109 1.077702 1.477004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3716406 3.5384286 2.2947286 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7443993193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545374716 A.U. after 14 cycles Convg = 0.2401D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078448 -0.000102375 -0.000026174 2 6 0.010148098 -0.003665965 -0.003603092 3 6 0.010057751 0.003467523 -0.003666576 4 6 -0.000093690 0.000025621 0.000006835 5 1 -0.000018230 0.000017548 -0.000015214 6 1 -0.000019605 -0.000021224 -0.000014361 7 1 0.000018431 0.000247165 0.000028171 8 1 -0.000006143 0.000019912 -0.000028176 9 6 -0.009959179 -0.003844202 0.003654781 10 1 -0.000075751 0.000052443 -0.000097989 11 1 0.000014509 0.000051849 0.000139544 12 6 -0.009965314 0.003860043 0.003621580 13 1 -0.000013016 -0.000034376 -0.000026960 14 1 0.000011690 -0.000040348 0.000076770 15 1 -0.000006536 -0.000016683 0.000005738 16 1 -0.000014567 -0.000016929 -0.000054875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148098 RMS 0.003262225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005741301 RMS 0.001479154 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.06140 -0.02465 0.01960 0.02000 0.02019 Eigenvalues --- 0.02039 0.02049 0.02177 0.02198 0.02250 Eigenvalues --- 0.02461 0.02492 0.02530 0.02581 0.05381 Eigenvalues --- 0.06286 0.12313 0.14560 0.15214 0.15362 Eigenvalues --- 0.15771 0.15800 0.16000 0.16000 0.16088 Eigenvalues --- 0.16255 0.17788 0.22158 0.33031 0.33434 Eigenvalues --- 0.33910 0.34191 0.34931 0.34931 0.35284 Eigenvalues --- 0.35286 0.35494 0.35521 0.43424 0.45380 Eigenvalues --- 0.46004 0.475771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R16 R24 1 0.39338 0.36851 0.27312 0.24818 0.24318 R21 D2 D11 D15 D14 1 0.23793 0.23751 -0.23453 -0.22010 0.21930 RFO step: Lambda0=1.165417778D-03 Lambda=-2.46488468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04669464 RMS(Int)= 0.00182600 Iteration 2 RMS(Cart)= 0.00197777 RMS(Int)= 0.00069829 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00069828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64519 -0.00021 0.00000 -0.00410 -0.00427 2.64093 R2 2.63029 -0.00032 0.00000 0.00318 0.00296 2.63325 R3 2.05787 0.00003 0.00000 -0.00016 -0.00016 2.05771 R4 2.05549 0.00094 0.00000 -0.00052 -0.00086 2.05463 R5 4.15739 -0.00573 0.00000 0.10031 0.09975 4.25715 R6 4.75328 -0.00211 0.00000 0.11046 0.11042 4.86371 R7 4.77050 -0.00212 0.00000 0.08158 0.08148 4.85199 R8 2.05139 0.00003 0.00000 -0.00245 -0.00252 2.04888 R9 2.64519 -0.00020 0.00000 -0.00025 -0.00032 2.64487 R10 2.05549 0.00096 0.00000 -0.00023 -0.00040 2.05509 R11 4.15739 -0.00574 0.00000 -0.08209 -0.08187 4.07552 R12 4.75317 -0.00208 0.00000 -0.11109 -0.11125 4.64192 R13 4.77031 -0.00210 0.00000 -0.07776 -0.07786 4.69245 R14 2.05139 0.00003 0.00000 0.00025 0.00030 2.05169 R15 2.05787 0.00003 0.00000 0.00017 0.00017 2.05804 R16 5.08992 -0.00161 0.00000 -0.01165 -0.01137 5.07855 R17 5.08979 -0.00159 0.00000 0.03963 0.04022 5.13001 R18 2.05396 0.00101 0.00000 0.00652 0.00660 2.06056 R19 2.05043 0.00100 0.00000 0.00493 0.00498 2.05541 R20 2.65981 0.00032 0.00000 -0.00424 -0.00402 2.65579 R21 4.58052 -0.00013 0.00000 -0.01759 -0.01768 4.56284 R22 2.05396 0.00102 0.00000 -0.00600 -0.00598 2.04797 R23 2.05043 0.00101 0.00000 -0.00449 -0.00444 2.04598 R24 4.58057 -0.00014 0.00000 0.06168 0.06184 4.64241 A1 2.12066 0.00034 0.00000 0.00617 0.00554 2.12619 A2 2.07183 -0.00019 0.00000 -0.00001 0.00026 2.07209 A3 2.06690 -0.00005 0.00000 -0.00344 -0.00320 2.06371 A4 2.08263 -0.00094 0.00000 0.01500 0.01479 2.09742 A5 2.08864 0.00010 0.00000 0.00833 0.00781 2.09645 A6 1.98666 0.00021 0.00000 0.00436 0.00369 1.99036 A7 2.08264 -0.00096 0.00000 -0.00921 -0.00911 2.07353 A8 2.08866 0.00010 0.00000 -0.00004 -0.00014 2.08852 A9 1.98665 0.00022 0.00000 0.00112 0.00104 1.98769 A10 2.12064 0.00035 0.00000 0.00442 0.00391 2.12455 A11 2.06691 -0.00006 0.00000 0.00037 0.00059 2.06750 A12 2.07184 -0.00019 0.00000 -0.00411 -0.00386 2.06798 A13 1.99735 0.00052 0.00000 -0.00551 -0.00747 1.98988 A14 2.07499 -0.00113 0.00000 -0.02484 -0.02656 2.04842 A15 2.07782 -0.00114 0.00000 -0.02032 -0.02199 2.05583 A16 2.07504 -0.00114 0.00000 0.02710 0.02503 2.10007 A17 2.07789 -0.00115 0.00000 0.02169 0.01959 2.09747 A18 1.99732 0.00053 0.00000 0.00746 0.00521 2.00253 D1 3.02109 0.00131 0.00000 -0.00684 -0.00743 3.01366 D2 -0.66896 0.00010 0.00000 0.05018 0.05035 -0.61861 D3 0.11582 0.00082 0.00000 -0.01965 -0.02008 0.09574 D4 2.70895 -0.00038 0.00000 0.03737 0.03770 2.74665 D5 0.00000 0.00000 0.00000 -0.00232 -0.00227 -0.00226 D6 -2.90587 -0.00047 0.00000 -0.00505 -0.00488 -2.91075 D7 2.90592 0.00047 0.00000 0.01090 0.01077 2.91669 D8 0.00004 0.00000 0.00000 0.00817 0.00816 0.00820 D9 -3.02099 -0.00132 0.00000 -0.01180 -0.01154 -3.03253 D10 -0.11576 -0.00083 0.00000 -0.00847 -0.00834 -0.12410 D11 0.66902 -0.00010 0.00000 0.00421 0.00433 0.67336 D12 -2.70893 0.00039 0.00000 0.00754 0.00753 -2.70140 D13 -0.00007 0.00002 0.00000 -0.11257 -0.11252 -0.11259 D14 2.58125 -0.00321 0.00000 -0.00199 -0.00123 2.58002 D15 -2.58121 0.00321 0.00000 -0.01337 -0.01417 -2.59538 D16 0.00011 -0.00001 0.00000 0.09721 0.09712 0.09723 Item Value Threshold Converged? Maximum Force 0.005739 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.156730 0.001800 NO RMS Displacement 0.046893 0.001200 NO Predicted change in Energy=-9.230113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308070 0.680414 -0.290935 2 6 0 -0.420285 1.422608 0.492673 3 6 0 -0.409123 -1.443716 0.503928 4 6 0 -1.304598 -0.713024 -0.285443 5 1 0 -1.869985 1.191198 -1.071343 6 1 0 -1.856491 -1.236450 -1.064868 7 1 0 -0.377300 -2.525349 0.395654 8 1 0 -0.363945 2.502603 0.380538 9 6 0 1.468606 -0.673590 -0.225646 10 1 0 2.036683 -1.217339 0.529734 11 1 0 1.396816 -1.188356 -1.181105 12 6 0 1.591844 0.726270 -0.243187 13 1 0 2.146384 1.236554 0.535651 14 1 0 1.522641 1.267015 -1.178612 15 1 0 -0.131473 1.064853 1.474575 16 1 0 -0.164450 -1.094448 1.502380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397518 0.000000 3 C 2.439639 2.866367 0.000000 4 C 1.393453 2.438934 1.399604 0.000000 5 H 1.088892 2.145071 3.399760 2.136204 0.000000 6 H 2.138716 3.399884 2.144518 1.089066 2.427695 7 H 3.408028 3.949383 1.087505 2.146694 4.265316 8 H 2.159310 1.087262 3.948505 3.415935 2.468987 9 C 3.089906 2.911690 2.156673 2.774129 3.916482 10 H 3.932218 3.606575 2.456396 3.476062 4.860716 11 H 3.406041 3.594512 2.483135 2.885444 4.043058 12 C 2.900670 2.252785 3.044813 3.234614 3.589745 13 H 3.595246 2.573762 3.703440 4.047756 4.326166 14 H 3.024069 2.567560 3.729707 3.565331 3.395169 15 H 2.156200 1.084219 2.704100 2.763102 3.085464 16 H 2.770195 2.724064 1.085707 2.154468 3.841495 6 7 8 9 10 6 H 0.000000 7 H 2.445893 0.000000 8 H 4.277547 5.027992 0.000000 9 C 3.475252 2.687451 3.716706 0.000000 10 H 4.207128 2.748851 4.429813 1.090401 0.000000 11 H 3.255738 2.724189 4.377463 1.087677 1.826812 12 C 4.051968 3.854695 2.714683 1.405384 2.138435 13 H 4.969952 4.532163 2.815794 2.165088 2.456352 14 H 4.206995 4.524391 2.741685 2.162640 3.058546 15 H 3.836725 3.756867 1.821561 2.910874 3.286644 16 H 3.077975 1.821435 3.773208 2.414553 2.409591 11 12 13 14 15 11 H 0.000000 12 C 2.140915 0.000000 13 H 3.064196 1.083741 0.000000 14 H 2.458594 1.082688 1.824468 0.000000 15 H 3.803322 2.456658 2.469756 3.133108 0.000000 16 H 3.106036 3.073530 3.421708 3.951013 2.159731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180288 0.885766 -0.290440 2 6 0 -0.188411 1.467915 0.503499 3 6 0 -0.640906 -1.362470 0.488242 4 6 0 -1.402193 -0.489885 -0.297844 5 1 0 -1.648015 1.487324 -1.068287 6 1 0 -2.027254 -0.910514 -1.084250 7 1 0 -0.783806 -2.434050 0.370077 8 1 0 0.042412 2.525494 0.401597 9 6 0 1.340534 -0.899989 -0.226771 10 1 0 1.809146 -1.534860 0.525768 11 1 0 1.191600 -1.388221 -1.187234 12 6 0 1.688584 0.461609 -0.230858 13 1 0 2.314134 0.868846 0.554851 14 1 0 1.712758 1.014364 -1.161498 15 1 0 0.033467 1.059821 1.483173 16 1 0 -0.348357 -1.065876 1.490842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3505264 3.5631827 2.3109393 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9866524988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543061864 A.U. after 15 cycles Convg = 0.5037D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873471 0.001316661 0.000601663 2 6 0.009222662 -0.000977571 -0.005214151 3 6 0.007948241 0.009253686 -0.004479583 4 6 -0.003080156 0.001159095 0.001446395 5 1 0.000328987 0.000231100 -0.000140889 6 1 -0.000103243 0.000329669 -0.000157380 7 1 0.002106376 -0.000110354 -0.000564758 8 1 -0.001864579 0.000057335 0.000174427 9 6 0.006116249 -0.010657483 0.001146418 10 1 -0.000376700 0.000043607 -0.002070551 11 1 0.000019995 -0.000080767 0.001914229 12 6 -0.020182778 -0.000130907 0.006338813 13 1 0.000567003 -0.000101439 0.002091299 14 1 -0.000312965 -0.000051920 -0.001552069 15 1 0.000450737 -0.000273049 0.000278660 16 1 0.000033642 -0.000007663 0.000187477 ------------------------------------------------------------------- Cartesian Forces: Max 0.020182778 RMS 0.004382763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010875215 RMS 0.004124297 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.06086 -0.01118 0.01994 0.02018 0.02029 Eigenvalues --- 0.02033 0.02071 0.02180 0.02193 0.02286 Eigenvalues --- 0.02361 0.02462 0.02621 0.02882 0.05434 Eigenvalues --- 0.10707 0.12717 0.14661 0.15287 0.15452 Eigenvalues --- 0.15786 0.15819 0.16000 0.16000 0.16090 Eigenvalues --- 0.17131 0.19011 0.22583 0.33007 0.33382 Eigenvalues --- 0.33887 0.34209 0.34931 0.34931 0.35285 Eigenvalues --- 0.35304 0.35496 0.37395 0.43420 0.45698 Eigenvalues --- 0.45997 0.476321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R11 R17 R21 D2 1 0.38406 0.38142 0.28860 0.23898 0.23533 D11 R24 R16 D14 D15 1 -0.23356 0.23171 0.22484 0.22241 -0.21826 RFO step: Lambda0=6.994021857D-04 Lambda=-1.18588084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.04605906 RMS(Int)= 0.00094848 Iteration 2 RMS(Cart)= 0.00077696 RMS(Int)= 0.00020463 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64093 -0.00372 0.00000 -0.00999 -0.00995 2.63098 R2 2.63325 -0.00187 0.00000 0.00165 0.00173 2.63497 R3 2.05771 0.00004 0.00000 -0.00020 -0.00020 2.05751 R4 2.05463 -0.00328 0.00000 -0.00295 -0.00293 2.05170 R5 4.25715 0.00012 0.00000 0.12725 0.12712 4.38427 R6 4.86371 -0.00806 0.00000 0.05519 0.05527 4.91898 R7 4.85199 -0.00595 0.00000 0.04544 0.04559 4.89758 R8 2.04888 0.00175 0.00000 0.00117 0.00121 2.05009 R9 2.64487 0.00311 0.00000 0.00146 0.00150 2.64637 R10 2.05509 0.00721 0.00000 0.00516 0.00524 2.06032 R11 4.07552 -0.00549 0.00000 -0.09594 -0.09596 3.97956 R12 4.64192 0.00725 0.00000 -0.04636 -0.04629 4.59563 R13 4.69245 0.00446 0.00000 -0.03948 -0.03948 4.65296 R14 2.05169 0.00128 0.00000 0.00118 0.00112 2.05281 R15 2.05804 0.00000 0.00000 0.00017 0.00017 2.05820 R16 5.07855 -0.01088 0.00000 -0.12279 -0.12292 4.95563 R17 5.13001 0.00548 0.00000 0.14491 0.14487 5.27487 R18 2.06056 -0.00513 0.00000 -0.00462 -0.00466 2.05590 R19 2.05541 -0.00387 0.00000 -0.00352 -0.00352 2.05189 R20 2.65579 0.00111 0.00000 -0.00456 -0.00463 2.65116 R21 4.56284 -0.00244 0.00000 -0.05192 -0.05180 4.51105 R22 2.04797 0.00568 0.00000 0.00514 0.00510 2.05308 R23 2.04598 0.00422 0.00000 0.00355 0.00348 2.04947 R24 4.64241 -0.00321 0.00000 0.05384 0.05371 4.69612 A1 2.12619 -0.00390 0.00000 -0.00210 -0.00202 2.12418 A2 2.07209 0.00219 0.00000 0.00613 0.00600 2.07809 A3 2.06371 0.00161 0.00000 0.00032 0.00016 2.06387 A4 2.09742 0.00120 0.00000 0.01648 0.01581 2.11323 A5 2.09645 -0.00118 0.00000 0.00474 0.00406 2.10051 A6 1.99036 0.00003 0.00000 0.00633 0.00564 1.99599 A7 2.07353 -0.00391 0.00000 -0.01628 -0.01676 2.05677 A8 2.08852 -0.00044 0.00000 -0.00482 -0.00515 2.08338 A9 1.98769 0.00045 0.00000 -0.00426 -0.00473 1.98296 A10 2.12455 -0.00022 0.00000 -0.00345 -0.00339 2.12116 A11 2.06750 0.00017 0.00000 0.00171 0.00156 2.06906 A12 2.06798 -0.00011 0.00000 -0.00332 -0.00351 2.06447 A13 1.98988 -0.00314 0.00000 -0.00943 -0.00945 1.98043 A14 2.04842 0.00587 0.00000 0.00911 0.00915 2.05757 A15 2.05583 0.00373 0.00000 0.00448 0.00446 2.06028 A16 2.10007 -0.00434 0.00000 0.00196 0.00189 2.10195 A17 2.09747 -0.00262 0.00000 0.00329 0.00326 2.10073 A18 2.00253 0.00258 0.00000 0.00499 0.00486 2.00739 D1 3.01366 -0.00249 0.00000 -0.01734 -0.01738 2.99628 D2 -0.61861 -0.00238 0.00000 0.04829 0.04835 -0.57026 D3 0.09574 -0.00215 0.00000 -0.04003 -0.04016 0.05558 D4 2.74665 -0.00204 0.00000 0.02560 0.02557 2.77222 D5 -0.00226 -0.00274 0.00000 -0.05021 -0.05032 -0.05258 D6 -2.91075 -0.00189 0.00000 -0.02470 -0.02479 -2.93554 D7 2.91669 -0.00301 0.00000 -0.02690 -0.02699 2.88970 D8 0.00820 -0.00215 0.00000 -0.00140 -0.00146 0.00674 D9 -3.03253 -0.00495 0.00000 -0.02086 -0.02085 -3.05338 D10 -0.12410 -0.00576 0.00000 -0.04572 -0.04566 -0.16976 D11 0.67336 0.00245 0.00000 0.02947 0.02924 0.70260 D12 -2.70140 0.00164 0.00000 0.00461 0.00443 -2.69697 D13 -0.11259 0.01016 0.00000 -0.01410 -0.01415 -0.12675 D14 2.58002 -0.00039 0.00000 0.01331 0.01348 2.59350 D15 -2.59538 0.00145 0.00000 -0.01697 -0.01708 -2.61246 D16 0.09723 -0.00910 0.00000 0.01045 0.01055 0.10778 Item Value Threshold Converged? Maximum Force 0.010875 0.000450 NO RMS Force 0.004124 0.000300 NO Maximum Displacement 0.095411 0.001800 NO RMS Displacement 0.046011 0.001200 NO Predicted change in Energy=-2.368767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322123 0.700840 -0.293464 2 6 0 -0.468981 1.454764 0.507857 3 6 0 -0.367388 -1.402560 0.488879 4 6 0 -1.296088 -0.693244 -0.282812 5 1 0 -1.890361 1.199704 -1.076851 6 1 0 -1.838356 -1.229920 -1.060103 7 1 0 -0.344900 -2.487952 0.388274 8 1 0 -0.402295 2.532689 0.396484 9 6 0 1.488729 -0.719606 -0.234433 10 1 0 2.060675 -1.267828 0.511176 11 1 0 1.424467 -1.229405 -1.190973 12 6 0 1.586680 0.679897 -0.238130 13 1 0 2.120743 1.196279 0.554640 14 1 0 1.496796 1.233282 -1.166512 15 1 0 -0.161772 1.085522 1.480590 16 1 0 -0.128571 -1.053220 1.489369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392252 0.000000 3 C 2.438826 2.859192 0.000000 4 C 1.394367 2.433762 1.400400 0.000000 5 H 1.088787 2.143986 3.397461 2.137034 0.000000 6 H 2.140576 3.397236 2.143104 1.089155 2.430239 7 H 3.404133 3.946480 1.090276 2.139180 4.258386 8 H 2.162818 1.085713 3.936488 3.415692 2.482318 9 C 3.149927 3.018528 2.105891 2.785362 3.976390 10 H 3.995800 3.716407 2.431901 3.496916 4.921508 11 H 3.474928 3.698098 2.462241 2.917815 4.111166 12 C 2.909405 2.320056 2.946787 3.193410 3.614342 13 H 3.580232 2.603012 3.598483 3.993288 4.330211 14 H 2.998668 2.591688 3.628108 3.506084 3.388510 15 H 2.154451 1.084862 2.686321 2.749594 3.088942 16 H 2.771242 2.714632 1.086302 2.152511 3.842533 6 7 8 9 10 6 H 0.000000 7 H 2.431224 0.000000 8 H 4.282656 5.020976 0.000000 9 C 3.465782 2.622405 3.814637 0.000000 10 H 4.203903 2.700111 4.530266 1.087935 0.000000 11 H 3.265446 2.684888 4.473302 1.085815 1.817567 12 C 4.006734 3.762799 2.791343 1.402932 2.140039 13 H 4.916126 4.436285 2.859498 2.166262 2.465222 14 H 4.147521 4.433598 2.781719 2.163934 3.064009 15 H 3.824569 3.741177 1.824124 2.987298 3.378949 16 H 3.074800 1.821446 3.758732 2.387143 2.407429 11 12 13 14 15 11 H 0.000000 12 C 2.140013 0.000000 13 H 3.068535 1.086442 0.000000 14 H 2.463870 1.084531 1.831131 0.000000 15 H 3.874570 2.485079 2.465669 3.127272 0.000000 16 H 3.102773 2.988316 3.315626 3.863109 2.139018 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393009 -0.539730 -0.306911 2 6 0 0.636730 -1.393500 0.491516 3 6 0 0.208257 1.433393 0.499946 4 6 0 1.207454 0.842029 -0.283006 5 1 0 2.009938 -0.963261 -1.097783 6 1 0 1.679953 1.444140 -1.057902 7 1 0 0.060930 2.509891 0.409677 8 1 0 0.693339 -2.470943 0.370334 9 6 0 -1.561696 0.548524 -0.220507 10 1 0 -2.188192 1.020992 0.533071 11 1 0 -1.562045 1.070708 -1.172514 12 6 0 -1.498645 -0.852895 -0.236891 13 1 0 -1.965225 -1.434041 0.553633 14 1 0 -1.351536 -1.384152 -1.170878 15 1 0 0.295101 -1.070469 1.469201 16 1 0 0.017082 1.050205 1.498280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3583462 3.5455696 2.3056826 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9351853384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544123568 A.U. after 15 cycles Convg = 0.3949D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001937599 0.000109009 0.001514202 2 6 0.011562067 -0.003913164 -0.004414590 3 6 0.006051590 0.002565223 -0.003132398 4 6 -0.001976632 0.000591351 -0.000756489 5 1 0.000248207 0.000588489 -0.000111493 6 1 -0.000158565 0.000655017 -0.000085072 7 1 0.001979206 0.001254306 0.000430638 8 1 -0.001797286 0.000751852 -0.000456866 9 6 -0.001980676 -0.006068861 0.002106622 10 1 0.000141025 0.000041578 0.000086421 11 1 -0.000433922 -0.000149421 -0.000002234 12 6 -0.012574629 0.005166950 0.005171290 13 1 0.000299814 -0.000887943 -0.000023029 14 1 0.000309259 -0.000658009 0.000010022 15 1 -0.000062245 0.000161535 -0.000238556 16 1 0.000330387 -0.000207911 -0.000098468 ------------------------------------------------------------------- Cartesian Forces: Max 0.012574629 RMS 0.003232633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004374296 RMS 0.001595384 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.05945 -0.00353 0.01994 0.02020 0.02029 Eigenvalues --- 0.02034 0.02088 0.02178 0.02201 0.02282 Eigenvalues --- 0.02360 0.02421 0.02679 0.02917 0.05515 Eigenvalues --- 0.10951 0.12725 0.14682 0.15279 0.15461 Eigenvalues --- 0.15751 0.15850 0.16000 0.16002 0.16089 Eigenvalues --- 0.17211 0.19351 0.22824 0.33023 0.33411 Eigenvalues --- 0.33904 0.34230 0.34931 0.34932 0.35286 Eigenvalues --- 0.35305 0.35507 0.37992 0.43428 0.45726 Eigenvalues --- 0.46028 0.476301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R21 D11 1 0.43829 0.31306 0.28927 0.27061 -0.24724 R17 D14 D2 D15 R24 1 0.21775 0.21724 0.21508 -0.20939 0.20201 RFO step: Lambda0=9.213880961D-04 Lambda=-5.34504516D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02875413 RMS(Int)= 0.00062846 Iteration 2 RMS(Cart)= 0.00067066 RMS(Int)= 0.00026901 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00026901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63098 -0.00079 0.00000 0.00645 0.00642 2.63740 R2 2.63497 -0.00078 0.00000 -0.00173 -0.00178 2.63320 R3 2.05751 0.00022 0.00000 -0.00005 -0.00005 2.05746 R4 2.05170 0.00017 0.00000 0.00082 0.00070 2.05241 R5 4.38427 -0.00345 0.00000 -0.11649 -0.11675 4.26752 R6 4.91898 -0.00273 0.00000 -0.10580 -0.10575 4.81323 R7 4.89758 -0.00257 0.00000 -0.07302 -0.07296 4.82462 R8 2.05009 0.00068 0.00000 0.00051 0.00052 2.05061 R9 2.64637 0.00238 0.00000 -0.00258 -0.00260 2.64377 R10 2.06032 0.00153 0.00000 -0.00083 -0.00094 2.05939 R11 3.97956 -0.00302 0.00000 0.09773 0.09751 4.07706 R12 4.59563 0.00126 0.00000 0.09654 0.09659 4.69221 R13 4.65296 0.00055 0.00000 0.07002 0.07005 4.72302 R14 2.05281 0.00076 0.00000 -0.00150 -0.00152 2.05129 R15 2.05820 -0.00018 0.00000 0.00011 0.00011 2.05832 R16 4.95563 -0.00437 0.00000 0.08379 0.08395 5.03958 R17 5.27487 0.00087 0.00000 -0.09840 -0.09821 5.17666 R18 2.05590 -0.00052 0.00000 -0.00254 -0.00257 2.05333 R19 2.05189 -0.00019 0.00000 -0.00207 -0.00209 2.04980 R20 2.65116 0.00190 0.00000 0.00209 0.00213 2.65329 R21 4.51105 -0.00180 0.00000 0.06294 0.06298 4.57402 R22 2.05308 0.00095 0.00000 0.00266 0.00264 2.05572 R23 2.04947 0.00077 0.00000 0.00210 0.00207 2.05154 R24 4.69612 -0.00262 0.00000 -0.03692 -0.03694 4.65918 A1 2.12418 -0.00040 0.00000 -0.00170 -0.00186 2.12232 A2 2.07809 -0.00029 0.00000 -0.00068 -0.00061 2.07748 A3 2.06387 0.00059 0.00000 0.00138 0.00144 2.06531 A4 2.11323 -0.00188 0.00000 -0.00699 -0.00708 2.10615 A5 2.10051 0.00004 0.00000 -0.00328 -0.00348 2.09702 A6 1.99599 0.00077 0.00000 -0.00243 -0.00266 1.99334 A7 2.05677 -0.00003 0.00000 0.01027 0.01011 2.06688 A8 2.08338 -0.00073 0.00000 0.00613 0.00588 2.08926 A9 1.98296 -0.00067 0.00000 0.00571 0.00540 1.98836 A10 2.12116 -0.00082 0.00000 0.00312 0.00291 2.12407 A11 2.06906 -0.00020 0.00000 -0.00003 -0.00002 2.06903 A12 2.06447 0.00093 0.00000 0.00113 0.00115 2.06562 A13 1.98043 -0.00019 0.00000 0.00820 0.00758 1.98800 A14 2.05757 0.00068 0.00000 0.01396 0.01348 2.07105 A15 2.06028 0.00063 0.00000 0.01162 0.01112 2.07141 A16 2.10195 -0.00209 0.00000 -0.01247 -0.01329 2.08867 A17 2.10073 -0.00130 0.00000 -0.01063 -0.01144 2.08929 A18 2.00739 0.00144 0.00000 -0.00403 -0.00499 2.00239 D1 2.99628 0.00025 0.00000 0.01264 0.01245 3.00873 D2 -0.57026 -0.00254 0.00000 -0.02291 -0.02291 -0.59317 D3 0.05558 0.00077 0.00000 0.01828 0.01815 0.07373 D4 2.77222 -0.00202 0.00000 -0.01726 -0.01721 2.75501 D5 -0.05258 -0.00035 0.00000 0.02000 0.01998 -0.03260 D6 -2.93554 -0.00012 0.00000 0.00108 0.00112 -2.93442 D7 2.88970 -0.00096 0.00000 0.01417 0.01409 2.90379 D8 0.00674 -0.00072 0.00000 -0.00475 -0.00477 0.00197 D9 -3.05338 -0.00141 0.00000 0.00472 0.00492 -3.04847 D10 -0.16976 -0.00181 0.00000 0.02342 0.02357 -0.14620 D11 0.70260 0.00126 0.00000 -0.03529 -0.03536 0.66724 D12 -2.69697 0.00087 0.00000 -0.01658 -0.01671 -2.71367 D13 -0.12675 0.00339 0.00000 0.07366 0.07361 -0.05314 D14 2.59350 -0.00163 0.00000 -0.00171 -0.00129 2.59221 D15 -2.61246 0.00171 0.00000 0.01792 0.01753 -2.59494 D16 0.10778 -0.00331 0.00000 -0.05744 -0.05738 0.05041 Item Value Threshold Converged? Maximum Force 0.004374 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.085018 0.001800 NO RMS Displacement 0.028762 0.001200 NO Predicted change in Energy=-9.516156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305029 0.703111 -0.295446 2 6 0 -0.444323 1.445841 0.514109 3 6 0 -0.390356 -1.413744 0.498251 4 6 0 -1.291997 -0.690243 -0.289691 5 1 0 -1.861112 1.211416 -1.081445 6 1 0 -1.835952 -1.219099 -1.071236 7 1 0 -0.366626 -2.498467 0.396096 8 1 0 -0.379491 2.525007 0.410284 9 6 0 1.514480 -0.717543 -0.237725 10 1 0 2.087060 -1.248316 0.517974 11 1 0 1.447926 -1.239806 -1.186095 12 6 0 1.543397 0.686214 -0.242023 13 1 0 2.092255 1.215912 0.533585 14 1 0 1.451807 1.223346 -1.181005 15 1 0 -0.163016 1.075417 1.494502 16 1 0 -0.141765 -1.059807 1.493858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395651 0.000000 3 C 2.438782 2.860138 0.000000 4 C 1.393427 2.434646 1.399022 0.000000 5 H 1.088758 2.146634 3.398533 2.137071 0.000000 6 H 2.139771 3.398802 2.142644 1.089214 2.430666 7 H 3.407188 3.946838 1.089781 2.143895 4.263782 8 H 2.161940 1.086086 3.939748 3.414743 2.479109 9 C 3.157724 3.013701 2.157489 2.807091 3.978362 10 H 3.996997 3.696809 2.483012 3.518777 4.918992 11 H 3.485247 3.699189 2.499312 2.934746 4.119365 12 C 2.848977 2.258274 2.949107 3.152200 3.545581 13 H 3.534374 2.547052 3.616586 3.970437 4.270533 14 H 2.941939 2.553081 3.628734 3.461896 3.314436 15 H 2.155626 1.085135 2.690747 2.752363 3.088289 16 H 2.768154 2.707346 1.085496 2.154219 3.840156 6 7 8 9 10 6 H 0.000000 7 H 2.439008 0.000000 8 H 4.281882 5.023511 0.000000 9 C 3.488795 2.666830 3.810665 0.000000 10 H 4.232784 2.756503 4.509261 1.086577 0.000000 11 H 3.285951 2.716644 4.479028 1.084709 1.820005 12 C 3.967090 3.767967 2.739372 1.404061 2.148388 13 H 4.892396 4.456637 2.799724 2.160322 2.464283 14 H 4.097187 4.432362 2.753212 2.158878 3.065810 15 H 3.827079 3.744410 1.823102 3.004881 3.378784 16 H 3.078206 1.823564 3.752538 2.420469 2.440398 11 12 13 14 15 11 H 0.000000 12 C 2.147077 0.000000 13 H 3.066433 1.087839 0.000000 14 H 2.463160 1.085627 1.830313 0.000000 15 H 3.891143 2.465531 2.455473 3.128558 0.000000 16 H 3.121164 2.983562 3.330445 3.860978 2.135331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367499 -0.567467 -0.309473 2 6 0 0.590418 -1.396332 0.501064 3 6 0 0.254533 1.444012 0.504724 4 6 0 1.217137 0.817741 -0.294301 5 1 0 1.965029 -1.013709 -1.102707 6 1 0 1.700329 1.402354 -1.076055 7 1 0 0.123149 2.521689 0.409998 8 1 0 0.631563 -2.475989 0.390472 9 6 0 -1.577871 0.567642 -0.222621 10 1 0 -2.194264 1.034795 0.540582 11 1 0 -1.570354 1.099580 -1.167914 12 6 0 -1.468215 -0.832066 -0.236114 13 1 0 -1.956248 -1.417966 0.539733 14 1 0 -1.331217 -1.351918 -1.179284 15 1 0 0.281391 -1.061341 1.485849 16 1 0 0.049625 1.061330 1.499645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3356735 3.5779779 2.3213516 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1019916147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544572070 A.U. after 12 cycles Convg = 0.4453D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002701207 0.000271749 0.002350865 2 6 0.011121137 -0.005776632 -0.005946806 3 6 0.007460301 0.002209526 -0.004919734 4 6 -0.002696707 -0.000024950 0.000112413 5 1 0.000293932 0.000489191 -0.000137481 6 1 0.000056353 0.000555910 -0.000136718 7 1 0.001292658 0.001195204 0.000425773 8 1 -0.001228681 0.000629868 -0.000536641 9 6 -0.006511132 -0.003670764 0.003693056 10 1 0.000210368 0.000048536 0.000714080 11 1 -0.000534874 -0.000244629 -0.000367226 12 6 -0.007833060 0.005770342 0.004967003 13 1 0.000143828 -0.000912756 -0.000780946 14 1 0.000272858 -0.000589013 0.000707713 15 1 -0.000033561 0.000148974 -0.000136607 16 1 0.000687788 -0.000100555 -0.000008745 ------------------------------------------------------------------- Cartesian Forces: Max 0.011121137 RMS 0.003215425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003858532 RMS 0.001511703 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.04210 0.00172 0.01983 0.02008 0.02022 Eigenvalues --- 0.02042 0.02072 0.02173 0.02200 0.02293 Eigenvalues --- 0.02397 0.02450 0.02580 0.02757 0.06912 Eigenvalues --- 0.11597 0.13313 0.14796 0.15292 0.15473 Eigenvalues --- 0.15784 0.15844 0.16001 0.16002 0.16115 Eigenvalues --- 0.18604 0.19463 0.23255 0.33015 0.33366 Eigenvalues --- 0.33880 0.34244 0.34931 0.34932 0.35286 Eigenvalues --- 0.35306 0.35877 0.39551 0.43421 0.45852 Eigenvalues --- 0.46070 0.476371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 R16 R17 D15 1 0.43344 0.40251 0.28895 0.26297 -0.25811 D14 D11 R21 D12 D4 1 0.24396 -0.20664 0.17820 -0.17278 0.16360 RFO step: Lambda0=1.680640099D-03 Lambda=-8.17487681D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.02965764 RMS(Int)= 0.00073926 Iteration 2 RMS(Cart)= 0.00078203 RMS(Int)= 0.00044762 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00044762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63740 -0.00056 0.00000 -0.00781 -0.00781 2.62959 R2 2.63320 -0.00121 0.00000 0.01117 0.01116 2.64435 R3 2.05746 0.00018 0.00000 0.00014 0.00014 2.05760 R4 2.05241 0.00169 0.00000 -0.00019 -0.00026 2.05215 R5 4.26752 -0.00346 0.00000 -0.02966 -0.02985 4.23766 R6 4.81323 0.00014 0.00000 -0.04279 -0.04274 4.77049 R7 4.82462 -0.00060 0.00000 -0.03906 -0.03897 4.78566 R8 2.05061 0.00138 0.00000 -0.00052 -0.00050 2.05011 R9 2.64377 0.00108 0.00000 -0.01280 -0.01281 2.63096 R10 2.05939 0.00015 0.00000 -0.00411 -0.00418 2.05520 R11 4.07706 -0.00182 0.00000 0.16533 0.16507 4.24213 R12 4.69221 -0.00079 0.00000 0.07862 0.07869 4.77090 R13 4.72302 -0.00082 0.00000 0.07281 0.07284 4.79586 R14 2.05129 0.00173 0.00000 -0.00052 -0.00055 2.05074 R15 2.05832 -0.00020 0.00000 -0.00056 -0.00056 2.05776 R16 5.03958 -0.00216 0.00000 0.13927 0.13939 5.17897 R17 5.17666 -0.00180 0.00000 -0.01635 -0.01624 5.16043 R18 2.05333 0.00098 0.00000 0.00106 0.00103 2.05436 R19 2.04980 0.00089 0.00000 0.00073 0.00071 2.05051 R20 2.65329 0.00123 0.00000 -0.01797 -0.01796 2.63533 R21 4.57402 -0.00358 0.00000 0.03554 0.03562 4.60964 R22 2.05572 -0.00099 0.00000 -0.00181 -0.00183 2.05388 R23 2.05154 -0.00065 0.00000 -0.00099 -0.00103 2.05050 R24 4.65918 -0.00386 0.00000 -0.05234 -0.05239 4.60679 A1 2.12232 -0.00065 0.00000 0.01040 0.01024 2.13255 A2 2.07748 -0.00022 0.00000 -0.01141 -0.01145 2.06603 A3 2.06531 0.00067 0.00000 -0.00354 -0.00361 2.06169 A4 2.10615 -0.00272 0.00000 -0.01227 -0.01237 2.09378 A5 2.09702 -0.00029 0.00000 0.00067 0.00048 2.09751 A6 1.99334 0.00087 0.00000 -0.00110 -0.00129 1.99205 A7 2.06688 0.00043 0.00000 0.02345 0.02239 2.08927 A8 2.08926 -0.00115 0.00000 0.01161 0.01051 2.09976 A9 1.98836 -0.00066 0.00000 0.00757 0.00631 1.99467 A10 2.12407 -0.00203 0.00000 0.01176 0.01165 2.13572 A11 2.06903 0.00026 0.00000 -0.00773 -0.00772 2.06132 A12 2.06562 0.00156 0.00000 -0.00127 -0.00126 2.06436 A13 1.98800 0.00054 0.00000 0.01597 0.01436 2.00237 A14 2.07105 -0.00091 0.00000 0.01676 0.01539 2.08645 A15 2.07141 -0.00012 0.00000 0.01825 0.01686 2.08826 A16 2.08867 -0.00062 0.00000 -0.00035 -0.00033 2.08834 A17 2.08929 -0.00036 0.00000 -0.00114 -0.00109 2.08820 A18 2.00239 0.00040 0.00000 0.00169 0.00167 2.00407 D1 3.00873 0.00133 0.00000 0.00857 0.00848 3.01721 D2 -0.59317 -0.00382 0.00000 -0.02351 -0.02350 -0.61667 D3 0.07373 0.00241 0.00000 0.03474 0.03462 0.10834 D4 2.75501 -0.00273 0.00000 0.00266 0.00264 2.75765 D5 -0.03260 0.00035 0.00000 0.03673 0.03669 0.00409 D6 -2.93442 0.00115 0.00000 0.02367 0.02370 -2.91072 D7 2.90379 -0.00084 0.00000 0.00982 0.00971 2.91351 D8 0.00197 -0.00003 0.00000 -0.00325 -0.00328 -0.00131 D9 -3.04847 -0.00013 0.00000 0.02555 0.02589 -3.02258 D10 -0.14620 -0.00111 0.00000 0.03773 0.03805 -0.10815 D11 0.66724 0.00267 0.00000 -0.05720 -0.05750 0.60974 D12 -2.71367 0.00170 0.00000 -0.04502 -0.04533 -2.75901 D13 -0.05314 0.00016 0.00000 0.04882 0.04914 -0.00400 D14 2.59221 -0.00104 0.00000 0.04974 0.05017 2.64238 D15 -2.59494 0.00083 0.00000 -0.04670 -0.04711 -2.64204 D16 0.05041 -0.00036 0.00000 -0.04578 -0.04607 0.00434 Item Value Threshold Converged? Maximum Force 0.003859 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.075521 0.001800 NO RMS Displacement 0.029599 0.001200 NO Predicted change in Energy= 4.041794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311880 0.699979 -0.281952 2 6 0 -0.427484 1.442070 0.494880 3 6 0 -0.430320 -1.443820 0.498679 4 6 0 -1.311081 -0.699352 -0.281302 5 1 0 -1.868473 1.212595 -1.064890 6 1 0 -1.868264 -1.213007 -1.063252 7 1 0 -0.390465 -2.524602 0.384115 8 1 0 -0.379792 2.521028 0.381466 9 6 0 1.553293 -0.696165 -0.239967 10 1 0 2.085287 -1.234442 0.540461 11 1 0 1.461844 -1.231696 -1.179250 12 6 0 1.556909 0.698387 -0.238477 13 1 0 2.087870 1.233901 0.544204 14 1 0 1.464172 1.236336 -1.176246 15 1 0 -0.132230 1.085678 1.476081 16 1 0 -0.132131 -1.087647 1.479440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391519 0.000000 3 C 2.445896 2.885895 0.000000 4 C 1.399331 2.443131 1.392244 0.000000 5 H 1.088835 2.135882 3.401407 2.140148 0.000000 6 H 2.139979 3.398979 2.135553 1.088917 2.425602 7 H 3.419148 3.968391 1.087567 2.149849 4.272091 8 H 2.150612 1.085950 3.966902 3.417222 2.453592 9 C 3.187506 3.005916 2.244840 2.864674 4.004041 10 H 3.994884 3.671487 2.524652 3.535101 4.919081 11 H 3.497150 3.677132 2.537859 2.962906 4.132632 12 C 2.869119 2.242475 3.013558 3.190749 3.560985 13 H 3.539195 2.524435 3.676077 3.996472 4.271099 14 H 2.965452 2.532460 3.684795 3.499978 3.334590 15 H 2.151980 1.084871 2.728101 2.768468 3.080127 16 H 2.773070 2.730579 1.085204 2.154277 3.844426 6 7 8 9 10 6 H 0.000000 7 H 2.449294 0.000000 8 H 4.271507 5.045642 0.000000 9 C 3.556961 2.740594 3.804383 0.000000 10 H 4.266488 2.796124 4.495047 1.087120 0.000000 11 H 3.332179 2.747137 4.462106 1.085084 1.829233 12 C 4.008178 3.816745 2.730780 1.394557 2.149827 13 H 4.921612 4.504899 2.787926 2.150779 2.468347 14 H 4.137291 4.474266 2.734430 2.149214 3.072069 15 H 3.840049 3.780635 1.822004 2.993455 3.343012 16 H 3.081421 1.825188 3.780135 2.439318 2.412503 11 12 13 14 15 11 H 0.000000 12 C 2.149258 0.000000 13 H 3.072681 1.086869 0.000000 14 H 2.468035 1.085080 1.830014 0.000000 15 H 3.868084 2.437806 2.412303 3.099361 0.000000 16 H 3.103246 2.999002 3.345542 3.873209 2.173328 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305655 0.711471 -0.292914 2 6 0 -0.421466 1.445096 0.492151 3 6 0 -0.449174 -1.440665 0.492682 4 6 0 -1.316906 -0.687815 -0.293830 5 1 0 -1.851213 1.229686 -1.079922 6 1 0 -1.871896 -1.195828 -1.081008 7 1 0 -0.417661 -2.521629 0.377242 8 1 0 -0.363537 2.523721 0.380354 9 6 0 1.546940 -0.709353 -0.228441 10 1 0 2.067703 -1.253015 0.555822 11 1 0 1.458785 -1.243088 -1.169059 12 6 0 1.562548 0.685113 -0.225353 13 1 0 2.091499 1.215209 0.562361 14 1 0 1.482331 1.224827 -1.163262 15 1 0 -0.137549 1.085142 1.475395 16 1 0 -0.156185 -1.088106 1.476312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3129184 3.5166656 2.2771781 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2465924885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543985053 A.U. after 15 cycles Convg = 0.5472D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235163 0.001879123 0.001025457 2 6 0.003520903 -0.004890088 -0.001844484 3 6 0.003179302 0.004703839 -0.002777235 4 6 -0.000636755 -0.002296471 0.001701493 5 1 0.000005480 -0.000242412 -0.000471773 6 1 -0.000010595 0.000253552 -0.000418507 7 1 0.000253218 0.000206996 -0.000212702 8 1 -0.000140347 0.000907381 -0.000480947 9 6 -0.002601987 -0.002503132 0.001949676 10 1 -0.000126531 0.000341956 -0.000195446 11 1 -0.000231893 0.000250777 0.000357771 12 6 -0.003819086 0.002105117 0.001727467 13 1 -0.000029341 -0.000327030 -0.000111885 14 1 0.000038339 -0.000230237 0.000348723 15 1 0.000515818 -0.000280696 -0.000189586 16 1 0.000318636 0.000121326 -0.000408021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004890088 RMS 0.001676012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002448939 RMS 0.001011787 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02937 0.00228 0.01792 0.01992 0.02017 Eigenvalues --- 0.02023 0.02068 0.02184 0.02198 0.02305 Eigenvalues --- 0.02362 0.02434 0.02472 0.02609 0.06941 Eigenvalues --- 0.11560 0.13657 0.14805 0.15281 0.15487 Eigenvalues --- 0.15802 0.15829 0.16001 0.16003 0.16125 Eigenvalues --- 0.18959 0.20146 0.23316 0.33103 0.33558 Eigenvalues --- 0.34002 0.34440 0.34932 0.34933 0.35287 Eigenvalues --- 0.35306 0.36109 0.39583 0.43463 0.45849 Eigenvalues --- 0.46180 0.476561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 D15 D14 R16 1 0.44392 0.41703 -0.29956 0.29739 0.27500 R17 D4 D12 D11 D2 1 0.22534 0.19278 -0.19018 -0.18775 0.18161 RFO step: Lambda0=3.444830718D-04 Lambda=-3.29637142D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02265031 RMS(Int)= 0.00032287 Iteration 2 RMS(Cart)= 0.00030032 RMS(Int)= 0.00011949 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 -0.00136 0.00000 -0.01079 -0.01079 2.61880 R2 2.64435 -0.00088 0.00000 0.00412 0.00412 2.64847 R3 2.05760 0.00022 0.00000 0.00082 0.00082 2.05842 R4 2.05215 0.00191 0.00000 0.00442 0.00444 2.05659 R5 4.23766 -0.00125 0.00000 0.01334 0.01339 4.25105 R6 4.77049 -0.00002 0.00000 -0.01425 -0.01426 4.75623 R7 4.78566 -0.00004 0.00000 -0.00391 -0.00397 4.78169 R8 2.05011 0.00073 0.00000 0.00070 0.00067 2.05078 R9 2.63096 -0.00202 0.00000 -0.01589 -0.01589 2.61507 R10 2.05520 0.00122 0.00000 0.00040 0.00039 2.05559 R11 4.24213 -0.00106 0.00000 0.06784 0.06784 4.30997 R12 4.77090 0.00042 0.00000 0.03930 0.03930 4.81020 R13 4.79586 0.00007 0.00000 0.02208 0.02212 4.81797 R14 2.05074 0.00046 0.00000 -0.00078 -0.00075 2.04998 R15 2.05776 0.00019 0.00000 0.00076 0.00076 2.05852 R16 5.17897 -0.00227 0.00000 0.05651 0.05653 5.23550 R17 5.16043 -0.00158 0.00000 -0.00668 -0.00671 5.15372 R18 2.05436 -0.00056 0.00000 -0.00169 -0.00169 2.05267 R19 2.05051 -0.00044 0.00000 -0.00131 -0.00132 2.04919 R20 2.63533 -0.00020 0.00000 -0.01179 -0.01179 2.62354 R21 4.60964 -0.00179 0.00000 -0.00634 -0.00642 4.60322 R22 2.05388 -0.00025 0.00000 -0.00080 -0.00079 2.05309 R23 2.05050 -0.00040 0.00000 -0.00135 -0.00133 2.04918 R24 4.60679 -0.00170 0.00000 -0.02928 -0.02920 4.57759 A1 2.13255 -0.00212 0.00000 -0.01255 -0.01257 2.11999 A2 2.06603 0.00140 0.00000 0.00841 0.00837 2.07440 A3 2.06169 0.00065 0.00000 0.00176 0.00175 2.06344 A4 2.09378 -0.00136 0.00000 -0.00315 -0.00321 2.09057 A5 2.09751 -0.00007 0.00000 0.00489 0.00488 2.10239 A6 1.99205 0.00054 0.00000 0.00587 0.00582 1.99787 A7 2.08927 -0.00109 0.00000 0.00124 0.00116 2.09044 A8 2.09976 -0.00029 0.00000 0.00397 0.00385 2.10362 A9 1.99467 0.00034 0.00000 0.00502 0.00493 1.99960 A10 2.13572 -0.00245 0.00000 -0.01360 -0.01361 2.12210 A11 2.06132 0.00083 0.00000 0.00245 0.00241 2.06373 A12 2.06436 0.00151 0.00000 0.00867 0.00865 2.07302 A13 2.00237 0.00012 0.00000 0.00886 0.00837 2.01073 A14 2.08645 0.00005 0.00000 0.00812 0.00767 2.09412 A15 2.08826 0.00005 0.00000 0.00699 0.00657 2.09483 A16 2.08834 -0.00034 0.00000 0.00281 0.00268 2.09102 A17 2.08820 0.00007 0.00000 0.00482 0.00466 2.09285 A18 2.00407 0.00017 0.00000 0.00554 0.00540 2.00946 D1 3.01721 0.00086 0.00000 0.01057 0.01057 3.02778 D2 -0.61667 -0.00106 0.00000 0.02969 0.02975 -0.58692 D3 0.10834 0.00114 0.00000 0.02213 0.02216 0.13051 D4 2.75765 -0.00078 0.00000 0.04125 0.04134 2.79899 D5 0.00409 -0.00021 0.00000 -0.00126 -0.00119 0.00290 D6 -2.91072 0.00015 0.00000 0.01019 0.01022 -2.90051 D7 2.91351 -0.00039 0.00000 -0.01194 -0.01186 2.90165 D8 -0.00131 -0.00003 0.00000 -0.00049 -0.00045 -0.00175 D9 -3.02258 -0.00100 0.00000 -0.00668 -0.00665 -3.02923 D10 -0.10815 -0.00145 0.00000 -0.01893 -0.01891 -0.12706 D11 0.60974 0.00130 0.00000 -0.03164 -0.03159 0.57815 D12 -2.75901 0.00085 0.00000 -0.04389 -0.04385 -2.80286 D13 -0.00400 0.00035 0.00000 0.01461 0.01468 0.01068 D14 2.64238 0.00020 0.00000 0.04581 0.04589 2.68828 D15 -2.64204 -0.00018 0.00000 -0.04082 -0.04094 -2.68299 D16 0.00434 -0.00033 0.00000 -0.00962 -0.00973 -0.00540 Item Value Threshold Converged? Maximum Force 0.002449 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.085447 0.001800 NO RMS Displacement 0.022681 0.001200 NO Predicted change in Energy= 7.329533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321206 0.699795 -0.282093 2 6 0 -0.429087 1.419095 0.497134 3 6 0 -0.446970 -1.430601 0.497732 4 6 0 -1.327704 -0.701701 -0.282018 5 1 0 -1.867131 1.217472 -1.069801 6 1 0 -1.879729 -1.214672 -1.068626 7 1 0 -0.405453 -2.512966 0.397675 8 1 0 -0.375016 2.501467 0.397417 9 6 0 1.579188 -0.688368 -0.240877 10 1 0 2.089595 -1.225561 0.553348 11 1 0 1.470115 -1.234138 -1.171536 12 6 0 1.569263 0.699909 -0.244414 13 1 0 2.081396 1.245633 0.543161 14 1 0 1.457357 1.237480 -1.179490 15 1 0 -0.113856 1.040461 1.464076 16 1 0 -0.123505 -1.054065 1.462301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385808 0.000000 3 C 2.431256 2.849753 0.000000 4 C 1.401511 2.431536 1.383835 0.000000 5 H 1.089269 2.136330 3.389145 2.143550 0.000000 6 H 2.143774 3.390088 2.133753 1.089322 2.432177 7 H 3.409182 3.933390 1.087772 2.143178 4.266867 8 H 2.145467 1.088299 3.934005 3.410210 2.455153 9 C 3.215740 3.003203 2.280738 2.907214 4.024482 10 H 4.004813 3.652551 2.545446 3.556712 4.925312 11 H 3.510368 3.664843 2.549562 2.983710 4.142216 12 C 2.890715 2.249561 3.025731 3.218438 3.571826 13 H 3.543542 2.516890 3.681974 4.011857 4.265361 14 H 2.968980 2.530360 3.682145 3.510334 3.326357 15 H 2.150082 1.085224 2.674123 2.749073 3.086395 16 H 2.748349 2.672349 1.084805 2.148698 3.822519 6 7 8 9 10 6 H 0.000000 7 H 2.451346 0.000000 8 H 4.268856 5.014525 0.000000 9 C 3.595312 2.770506 3.794914 0.000000 10 H 4.287943 2.811923 4.470945 1.086225 0.000000 11 H 3.351481 2.759634 4.452063 1.084384 1.832772 12 C 4.029949 3.825486 2.727229 1.388317 2.148162 13 H 4.933708 4.509174 2.762665 2.146460 2.471229 14 H 4.142642 4.474746 2.727982 2.145863 3.077177 15 H 3.823416 3.721435 1.827704 2.960086 3.289297 16 H 3.084754 1.827926 3.720086 2.435921 2.398629 11 12 13 14 15 11 H 0.000000 12 C 2.147073 0.000000 13 H 3.076218 1.086449 0.000000 14 H 2.471664 1.084377 1.832217 0.000000 15 H 3.824816 2.422354 2.389416 3.081552 0.000000 16 H 3.083691 2.975695 3.315874 3.837885 2.094549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298098 0.740983 -0.292193 2 6 0 -0.391296 1.430843 0.496645 3 6 0 -0.496806 -1.416948 0.490282 4 6 0 -1.347691 -0.659647 -0.295521 5 1 0 -1.820770 1.276875 -1.083484 6 1 0 -1.908163 -1.153726 -1.088225 7 1 0 -0.487698 -2.499864 0.388015 8 1 0 -0.303075 2.511246 0.399996 9 6 0 1.557751 -0.735855 -0.228520 10 1 0 2.044265 -1.290176 0.568925 11 1 0 1.440286 -1.276043 -1.161411 12 6 0 1.590554 0.652074 -0.228831 13 1 0 2.112153 1.180117 0.564564 14 1 0 1.503610 1.194808 -1.163579 15 1 0 -0.096529 1.040647 1.465443 16 1 0 -0.170566 -1.052582 1.458583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729780 3.4560904 2.2681659 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2610239498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543813990 A.U. after 13 cycles Convg = 0.4991D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655874 0.003080029 0.000231505 2 6 0.000454105 0.001517436 -0.000718048 3 6 0.001031894 -0.001526182 -0.000109961 4 6 0.000300577 -0.002540753 -0.000354489 5 1 -0.000030850 0.000096609 0.000363837 6 1 -0.000107229 0.000026542 0.000296108 7 1 0.000614203 0.000287083 0.000089902 8 1 0.000130797 -0.000577392 0.000264566 9 6 -0.001578681 -0.000474562 0.000343576 10 1 -0.000004268 -0.000042189 -0.000004961 11 1 0.000041319 0.000003252 0.000177805 12 6 -0.001466830 0.000021305 0.000689686 13 1 0.000070013 0.000042969 -0.000131579 14 1 0.000200034 -0.000002053 0.000044388 15 1 -0.000304846 0.000665159 -0.000648604 16 1 -0.000006114 -0.000577255 -0.000533732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080029 RMS 0.000808054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004270333 RMS 0.000928586 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 Eigenvalues --- -0.03410 0.00019 0.01721 0.01992 0.02010 Eigenvalues --- 0.02023 0.02059 0.02185 0.02236 0.02284 Eigenvalues --- 0.02300 0.02404 0.02427 0.02558 0.07533 Eigenvalues --- 0.11509 0.13759 0.14805 0.15395 0.15485 Eigenvalues --- 0.15772 0.15811 0.16002 0.16005 0.16147 Eigenvalues --- 0.19097 0.20706 0.23338 0.33245 0.33698 Eigenvalues --- 0.34102 0.34529 0.34932 0.34937 0.35288 Eigenvalues --- 0.35307 0.36249 0.39597 0.43509 0.45863 Eigenvalues --- 0.46553 0.477671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 R16 D15 D14 1 0.45969 0.38283 0.33135 -0.27726 0.27509 R17 D12 D4 D11 D2 1 0.25048 -0.20129 0.18721 -0.18501 0.16039 RFO step: Lambda0=8.288478019D-09 Lambda=-2.99155613D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.03286120 RMS(Int)= 0.00055168 Iteration 2 RMS(Cart)= 0.00053166 RMS(Int)= 0.00021941 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61880 -0.00029 0.00000 0.00750 0.00750 2.62630 R2 2.64847 0.00427 0.00000 0.00979 0.00981 2.65828 R3 2.05842 -0.00020 0.00000 -0.00070 -0.00070 2.05772 R4 2.05659 -0.00132 0.00000 -0.00092 -0.00101 2.05558 R5 4.25105 -0.00048 0.00000 -0.12586 -0.12616 4.12490 R6 4.75623 -0.00083 0.00000 -0.10581 -0.10572 4.65051 R7 4.78169 -0.00082 0.00000 -0.07445 -0.07423 4.70746 R8 2.05078 -0.00086 0.00000 -0.00243 -0.00233 2.04845 R9 2.61507 0.00095 0.00000 0.00005 0.00006 2.61513 R10 2.05559 -0.00069 0.00000 -0.00176 -0.00173 2.05386 R11 4.30997 -0.00083 0.00000 0.08879 0.08868 4.39866 R12 4.81020 -0.00081 0.00000 0.07704 0.07711 4.88731 R13 4.81797 -0.00074 0.00000 0.04950 0.04944 4.86742 R14 2.04998 -0.00063 0.00000 -0.00329 -0.00337 2.04661 R15 2.05852 -0.00017 0.00000 -0.00032 -0.00032 2.05820 R16 5.23550 0.00069 0.00000 0.10588 0.10584 5.34133 R17 5.15372 0.00122 0.00000 -0.11136 -0.11122 5.04250 R18 2.05267 0.00038 0.00000 -0.00062 -0.00065 2.05202 R19 2.04919 0.00017 0.00000 -0.00132 -0.00129 2.04789 R20 2.62354 0.00057 0.00000 0.00356 0.00354 2.62708 R21 4.60322 -0.00011 0.00000 0.02345 0.02370 4.62692 R22 2.05309 0.00033 0.00000 0.00102 0.00098 2.05407 R23 2.04918 0.00032 0.00000 0.00080 0.00069 2.04987 R24 4.57759 -0.00009 0.00000 -0.07286 -0.07310 4.50448 A1 2.11999 0.00185 0.00000 0.01154 0.01150 2.13149 A2 2.07440 -0.00105 0.00000 -0.00838 -0.00835 2.06605 A3 2.06344 -0.00081 0.00000 -0.00610 -0.00616 2.05728 A4 2.09057 0.00086 0.00000 -0.00439 -0.00447 2.08610 A5 2.10239 0.00004 0.00000 -0.00290 -0.00318 2.09921 A6 1.99787 -0.00056 0.00000 -0.00630 -0.00649 1.99138 A7 2.09044 0.00088 0.00000 0.01045 0.01011 2.10055 A8 2.10362 0.00019 0.00000 0.00631 0.00607 2.10969 A9 1.99960 -0.00064 0.00000 0.00133 0.00100 2.00060 A10 2.12210 0.00201 0.00000 0.01722 0.01719 2.13929 A11 2.06373 -0.00103 0.00000 -0.00821 -0.00821 2.05553 A12 2.07302 -0.00098 0.00000 -0.00640 -0.00646 2.06655 A13 2.01073 0.00011 0.00000 0.00531 0.00511 2.01585 A14 2.09412 -0.00037 0.00000 0.00379 0.00366 2.09778 A15 2.09483 -0.00022 0.00000 0.00425 0.00403 2.09886 A16 2.09102 -0.00034 0.00000 -0.01040 -0.01103 2.07999 A17 2.09285 -0.00043 0.00000 -0.00996 -0.01046 2.08239 A18 2.00946 0.00012 0.00000 -0.00621 -0.00699 2.00247 D1 3.02778 -0.00095 0.00000 0.00215 0.00204 3.02982 D2 -0.58692 -0.00028 0.00000 -0.03223 -0.03237 -0.61929 D3 0.13051 -0.00079 0.00000 0.01702 0.01687 0.14738 D4 2.79899 -0.00013 0.00000 -0.01736 -0.01753 2.78146 D5 0.00290 -0.00002 0.00000 0.02321 0.02299 0.02589 D6 -2.90051 0.00013 0.00000 0.01164 0.01149 -2.88902 D7 2.90165 -0.00021 0.00000 0.00811 0.00791 2.90956 D8 -0.00175 -0.00006 0.00000 -0.00346 -0.00359 -0.00534 D9 -3.02923 0.00099 0.00000 0.01981 0.01986 -3.00938 D10 -0.12706 0.00083 0.00000 0.03122 0.03123 -0.09583 D11 0.57815 0.00009 0.00000 -0.02486 -0.02509 0.55306 D12 -2.80286 -0.00007 0.00000 -0.01344 -0.01372 -2.81658 D13 0.01068 0.00016 0.00000 0.05694 0.05675 0.06743 D14 2.68828 -0.00139 0.00000 -0.00923 -0.00886 2.67941 D15 -2.68299 0.00135 0.00000 0.02179 0.02153 -2.66146 D16 -0.00540 -0.00020 0.00000 -0.04437 -0.04409 -0.04949 Item Value Threshold Converged? Maximum Force 0.004270 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.102369 0.001800 NO RMS Displacement 0.032851 0.001200 NO Predicted change in Energy=-1.532110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305877 0.699793 -0.274459 2 6 0 -0.396838 1.422203 0.489252 3 6 0 -0.472646 -1.467734 0.498522 4 6 0 -1.329114 -0.706712 -0.277622 5 1 0 -1.847708 1.219675 -1.063032 6 1 0 -1.892593 -1.203212 -1.066442 7 1 0 -0.436093 -2.547360 0.378832 8 1 0 -0.345830 2.503398 0.381304 9 6 0 1.589557 -0.673207 -0.232288 10 1 0 2.097938 -1.193633 0.573839 11 1 0 1.487134 -1.230607 -1.155986 12 6 0 1.534504 0.715855 -0.242601 13 1 0 2.059229 1.272683 0.529480 14 1 0 1.434620 1.236357 -1.189053 15 1 0 -0.092952 1.059979 1.464693 16 1 0 -0.126075 -1.108236 1.459553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389778 0.000000 3 C 2.447437 2.890947 0.000000 4 C 1.406701 2.447349 1.383868 0.000000 5 H 1.088901 2.134391 3.398737 2.144009 0.000000 6 H 2.143106 3.398569 2.129632 1.089154 2.423306 7 H 3.424517 3.971293 1.086855 2.148582 4.273428 8 H 2.145858 1.087767 3.974885 3.421380 2.447384 9 C 3.204754 2.976094 2.327668 2.919216 4.010977 10 H 3.986305 3.615753 2.586254 3.564655 4.906274 11 H 3.507769 3.646034 2.575726 2.996204 4.139287 12 C 2.840604 2.182801 3.057119 3.197692 3.516575 13 H 3.506915 2.460943 3.731117 4.006281 4.219367 14 H 2.938487 2.491082 3.714523 3.499207 3.284789 15 H 2.150714 1.083991 2.732579 2.772176 3.081244 16 H 2.769061 2.723586 1.083019 2.150884 3.840134 6 7 8 9 10 6 H 0.000000 7 H 2.452946 0.000000 8 H 4.269356 5.051565 0.000000 9 C 3.619681 2.826513 3.770019 0.000000 10 H 4.314505 2.879569 4.435890 1.085880 0.000000 11 H 3.381023 2.790754 4.434615 1.083699 1.834869 12 C 4.013293 3.862383 2.668374 1.390191 2.151785 13 H 4.928886 4.565309 2.705721 2.141815 2.467019 14 H 4.127575 4.502704 2.690988 2.141457 3.074513 15 H 3.842836 3.782821 1.822399 2.952036 3.266862 16 H 3.083870 1.826238 3.775555 2.448463 2.395416 11 12 13 14 15 11 H 0.000000 12 C 2.150635 0.000000 13 H 3.071571 1.086969 0.000000 14 H 2.467744 1.084744 1.828882 0.000000 15 H 3.822488 2.383670 2.356214 3.067075 0.000000 16 H 3.075461 2.997025 3.362939 3.866264 2.168475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208861 0.858354 -0.278964 2 6 0 -0.224375 1.457255 0.497945 3 6 0 -0.654337 -1.401481 0.479718 4 6 0 -1.404502 -0.534579 -0.295411 5 1 0 -1.676268 1.447419 -1.066515 6 1 0 -2.018121 -0.951508 -1.092843 7 1 0 -0.749565 -2.476385 0.350230 8 1 0 -0.040179 2.524871 0.400453 9 6 0 1.495746 -0.860088 -0.228857 10 1 0 1.929745 -1.445733 0.576003 11 1 0 1.333321 -1.392936 -1.158423 12 6 0 1.611661 0.525261 -0.226608 13 1 0 2.194362 1.006958 0.554372 14 1 0 1.584225 1.061997 -1.168856 15 1 0 0.024700 1.052301 1.472117 16 1 0 -0.274213 -1.095321 1.446519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3240690 3.4926964 2.2648002 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1567077095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543686683 A.U. after 13 cycles Convg = 0.3185D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010832 -0.001244409 0.000197513 2 6 0.000013800 -0.002554989 -0.000847340 3 6 0.002953958 0.002767258 -0.001201123 4 6 -0.000401827 0.001697587 0.000020902 5 1 -0.000348599 -0.000161286 0.000051323 6 1 -0.000272328 0.000063124 0.000042335 7 1 0.000086221 -0.000035970 -0.000400455 8 1 0.000284300 -0.000134574 -0.000131024 9 6 -0.003001314 -0.001185286 0.001094335 10 1 0.000166875 -0.000082529 -0.000095476 11 1 0.000149471 -0.000170405 0.000009875 12 6 0.000759740 0.000798900 0.000125469 13 1 0.000247388 0.000018713 -0.000322268 14 1 0.000173748 0.000099046 0.000007241 15 1 -0.000641480 -0.000145222 0.000725674 16 1 -0.000159120 0.000270042 0.000723021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001314 RMS 0.000967617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003296592 RMS 0.000885511 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 5 6 7 Eigenvalues --- -0.02840 0.00071 0.01732 0.01992 0.02018 Eigenvalues --- 0.02024 0.02066 0.02185 0.02234 0.02276 Eigenvalues --- 0.02339 0.02379 0.02477 0.02575 0.07468 Eigenvalues --- 0.11537 0.13815 0.14803 0.15365 0.15504 Eigenvalues --- 0.15764 0.15827 0.16003 0.16005 0.16143 Eigenvalues --- 0.19158 0.21049 0.23345 0.33232 0.33642 Eigenvalues --- 0.34096 0.34539 0.34932 0.34938 0.35288 Eigenvalues --- 0.35307 0.36299 0.39579 0.43517 0.45865 Eigenvalues --- 0.46672 0.479441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R11 R17 D15 D14 1 0.46108 0.40290 0.29213 -0.29165 0.28258 R16 D4 D12 D2 D11 1 0.25423 0.18452 -0.18218 0.17060 -0.16623 RFO step: Lambda0=1.386822840D-04 Lambda=-7.01159693D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02953727 RMS(Int)= 0.00038648 Iteration 2 RMS(Cart)= 0.00035878 RMS(Int)= 0.00012496 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 -0.00102 0.00000 -0.00354 -0.00351 2.62279 R2 2.65828 -0.00330 0.00000 0.00054 0.00059 2.65887 R3 2.05772 0.00006 0.00000 0.00018 0.00018 2.05790 R4 2.05558 0.00094 0.00000 -0.00071 -0.00072 2.05487 R5 4.12490 0.00021 0.00000 0.11477 0.11455 4.23945 R6 4.65051 0.00110 0.00000 0.09654 0.09664 4.74715 R7 4.70746 0.00076 0.00000 0.06761 0.06768 4.77515 R8 2.04845 0.00052 0.00000 0.00007 0.00005 2.04849 R9 2.61513 -0.00032 0.00000 0.00488 0.00491 2.62004 R10 2.05386 0.00108 0.00000 0.00007 0.00006 2.05392 R11 4.39866 -0.00082 0.00000 -0.09921 -0.09941 4.29925 R12 4.88731 0.00011 0.00000 -0.08922 -0.08913 4.79818 R13 4.86742 0.00015 0.00000 -0.05903 -0.05891 4.80851 R14 2.04661 0.00090 0.00000 0.00112 0.00114 2.04775 R15 2.05820 0.00008 0.00000 -0.00020 -0.00020 2.05800 R16 5.34133 -0.00163 0.00000 -0.11294 -0.11292 5.22841 R17 5.04250 -0.00172 0.00000 0.12797 0.12798 5.17047 R18 2.05202 0.00000 0.00000 0.00083 0.00079 2.05281 R19 2.04789 0.00000 0.00000 0.00094 0.00088 2.04878 R20 2.62708 -0.00005 0.00000 -0.00094 -0.00098 2.62610 R21 4.62692 -0.00066 0.00000 -0.04207 -0.04213 4.58479 R22 2.05407 -0.00061 0.00000 -0.00063 -0.00067 2.05340 R23 2.04987 -0.00034 0.00000 -0.00068 -0.00072 2.04915 R24 4.50448 -0.00001 0.00000 0.05288 0.05294 4.55742 A1 2.13149 -0.00209 0.00000 0.00625 0.00628 2.13777 A2 2.06605 0.00129 0.00000 -0.00226 -0.00233 2.06372 A3 2.05728 0.00080 0.00000 -0.00087 -0.00092 2.05636 A4 2.08610 -0.00061 0.00000 0.00531 0.00516 2.09126 A5 2.09921 -0.00053 0.00000 0.00505 0.00492 2.10413 A6 1.99138 0.00037 0.00000 0.00374 0.00357 1.99495 A7 2.10055 -0.00101 0.00000 -0.00441 -0.00457 2.09598 A8 2.10969 -0.00017 0.00000 -0.00394 -0.00413 2.10556 A9 2.00060 0.00051 0.00000 -0.00388 -0.00407 1.99653 A10 2.13929 -0.00176 0.00000 -0.00075 -0.00071 2.13858 A11 2.05553 0.00074 0.00000 0.00010 0.00002 2.05555 A12 2.06655 0.00103 0.00000 -0.00230 -0.00235 2.06420 A13 2.01585 -0.00023 0.00000 -0.00481 -0.00512 2.01073 A14 2.09778 0.00000 0.00000 -0.00514 -0.00535 2.09242 A15 2.09886 0.00023 0.00000 -0.00481 -0.00500 2.09387 A16 2.07999 0.00061 0.00000 0.00732 0.00709 2.08708 A17 2.08239 0.00039 0.00000 0.00723 0.00698 2.08937 A18 2.00247 -0.00045 0.00000 0.00537 0.00503 2.00750 D1 3.02982 0.00098 0.00000 -0.00803 -0.00807 3.02175 D2 -0.61929 -0.00064 0.00000 0.02432 0.02439 -0.59490 D3 0.14738 0.00084 0.00000 -0.02187 -0.02190 0.12547 D4 2.78146 -0.00078 0.00000 0.01047 0.01055 2.79201 D5 0.02589 0.00006 0.00000 -0.02406 -0.02402 0.00186 D6 -2.88902 -0.00012 0.00000 -0.00870 -0.00867 -2.89769 D7 2.90956 0.00027 0.00000 -0.01048 -0.01045 2.89912 D8 -0.00534 0.00009 0.00000 0.00488 0.00491 -0.00043 D9 -3.00938 -0.00091 0.00000 -0.00258 -0.00254 -3.01192 D10 -0.09583 -0.00077 0.00000 -0.01773 -0.01768 -0.11351 D11 0.55306 0.00084 0.00000 0.03221 0.03221 0.58527 D12 -2.81658 0.00098 0.00000 0.01706 0.01708 -2.79950 D13 0.06743 -0.00056 0.00000 -0.05031 -0.05031 0.01712 D14 2.67941 0.00046 0.00000 -0.00759 -0.00733 2.67208 D15 -2.66146 -0.00053 0.00000 -0.00813 -0.00841 -2.66987 D16 -0.04949 0.00049 0.00000 0.03459 0.03457 -0.01492 Item Value Threshold Converged? Maximum Force 0.003297 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.071553 0.001800 NO RMS Displacement 0.029588 0.001200 NO Predicted change in Energy=-2.396348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316016 0.703505 -0.274360 2 6 0 -0.427285 1.444929 0.491645 3 6 0 -0.444149 -1.453047 0.493238 4 6 0 -1.322840 -0.703491 -0.273805 5 1 0 -1.867561 1.214120 -1.062382 6 1 0 -1.879918 -1.208591 -1.061563 7 1 0 -0.401351 -2.532559 0.374298 8 1 0 -0.383694 2.525189 0.375231 9 6 0 1.571632 -0.691648 -0.236703 10 1 0 2.084083 -1.227406 0.557275 11 1 0 1.469771 -1.235015 -1.169329 12 6 0 1.558358 0.697958 -0.237867 13 1 0 2.075768 1.239995 0.549031 14 1 0 1.459860 1.233717 -1.175475 15 1 0 -0.106043 1.087612 1.463354 16 1 0 -0.113358 -1.096027 1.461407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387918 0.000000 3 C 2.449505 2.898026 0.000000 4 C 1.407012 2.450233 1.386466 0.000000 5 H 1.088994 2.131354 3.399976 2.143783 0.000000 6 H 2.143312 3.400554 2.130399 1.089048 2.422743 7 H 3.424833 3.979304 1.086888 2.148179 4.272169 8 H 2.147027 1.087388 3.980445 3.424560 2.446935 9 C 3.207239 3.015149 2.275064 2.894734 4.017679 10 H 3.997587 3.667786 2.539089 3.545744 4.919332 11 H 3.509905 3.679641 2.544555 2.980462 4.140952 12 C 2.874610 2.243419 3.028427 3.204161 3.561343 13 H 3.531288 2.512084 3.688573 4.000592 4.259949 14 H 2.966246 2.526898 3.691687 3.508446 3.329400 15 H 2.152028 1.084016 2.740509 2.776034 3.081930 16 H 2.774453 2.737782 1.083622 2.151254 3.844935 6 7 8 9 10 6 H 0.000000 7 H 2.449643 0.000000 8 H 4.271320 5.057779 0.000000 9 C 3.586199 2.766756 3.813896 0.000000 10 H 4.281857 2.813234 4.495001 1.086298 0.000000 11 H 3.351526 2.750909 4.467676 1.084165 1.832648 12 C 4.016858 3.827721 2.736097 1.389671 2.148410 13 H 4.923114 4.516505 2.780447 2.145409 2.467429 14 H 4.139077 4.477804 2.733364 2.144951 3.073955 15 H 3.846347 3.791951 1.824206 2.978347 3.313146 16 H 3.082010 1.824383 3.790259 2.426168 2.379803 11 12 13 14 15 11 H 0.000000 12 C 2.147523 0.000000 13 H 3.073381 1.086613 0.000000 14 H 2.468759 1.084364 1.831203 0.000000 15 H 3.848221 2.411682 2.370550 3.071940 0.000000 16 H 3.073498 2.983379 3.328919 3.854331 2.183652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298844 0.733578 -0.285413 2 6 0 -0.399784 1.453668 0.488846 3 6 0 -0.481790 -1.443195 0.485401 4 6 0 -1.337294 -0.672907 -0.287294 5 1 0 -1.832499 1.257660 -1.076905 6 1 0 -1.899312 -1.164159 -1.080284 7 1 0 -0.462322 -2.523216 0.364976 8 1 0 -0.331002 2.532849 0.374609 9 6 0 1.556327 -0.726216 -0.227295 10 1 0 2.050287 -1.274564 0.569801 11 1 0 1.449688 -1.265741 -1.161616 12 6 0 1.574298 0.663338 -0.226212 13 1 0 2.097497 1.192410 0.565667 14 1 0 1.495314 1.202595 -1.163661 15 1 0 -0.094379 1.087746 1.462457 16 1 0 -0.150756 -1.095171 1.456757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3057900 3.4912674 2.2576059 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9388843184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543824079 A.U. after 12 cycles Convg = 0.8482D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377379 -0.000567526 0.000784910 2 6 0.000183383 -0.003648197 -0.000922603 3 6 0.001036938 0.003553082 -0.000788500 4 6 0.000567612 0.000756586 0.000177805 5 1 -0.000375082 -0.000266905 -0.000065975 6 1 -0.000336535 0.000216163 -0.000078097 7 1 0.000079999 -0.000163266 -0.000392413 8 1 0.000363438 -0.000086202 -0.000346710 9 6 -0.001556520 -0.000238569 0.000638153 10 1 0.000053101 -0.000006815 -0.000121297 11 1 0.000044948 -0.000060095 0.000034636 12 6 0.000091736 0.000308260 0.000320743 13 1 0.000012840 0.000036464 -0.000199646 14 1 -0.000051100 0.000099961 0.000055529 15 1 -0.000357313 -0.000261161 0.000395466 16 1 -0.000134826 0.000328221 0.000508000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648197 RMS 0.000857107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003455296 RMS 0.001021676 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 Eigenvalues --- -0.03334 0.00254 0.01466 0.01847 0.01991 Eigenvalues --- 0.02022 0.02042 0.02143 0.02193 0.02212 Eigenvalues --- 0.02306 0.02341 0.02434 0.02564 0.08074 Eigenvalues --- 0.11503 0.13950 0.14799 0.15419 0.15497 Eigenvalues --- 0.15798 0.15815 0.16006 0.16011 0.16168 Eigenvalues --- 0.19303 0.23200 0.23773 0.33387 0.33659 Eigenvalues --- 0.34117 0.34829 0.34932 0.34982 0.35289 Eigenvalues --- 0.35307 0.36739 0.39580 0.43575 0.45877 Eigenvalues --- 0.47562 0.501101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R11 D14 R16 D15 1 0.44483 0.41313 0.28750 0.28532 -0.27977 R17 D4 D12 D2 D11 1 0.23306 0.18584 -0.17458 0.16084 -0.16066 RFO step: Lambda0=6.078370317D-05 Lambda=-2.07327833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01398251 RMS(Int)= 0.00011082 Iteration 2 RMS(Cart)= 0.00010611 RMS(Int)= 0.00005129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62279 -0.00183 0.00000 -0.00818 -0.00818 2.61460 R2 2.65887 -0.00346 0.00000 -0.00147 -0.00147 2.65740 R3 2.05790 0.00011 0.00000 0.00022 0.00022 2.05812 R4 2.05487 0.00128 0.00000 -0.00006 -0.00008 2.05478 R5 4.23945 -0.00007 0.00000 0.05346 0.05341 4.29286 R6 4.74715 0.00092 0.00000 0.04016 0.04017 4.78732 R7 4.77515 0.00068 0.00000 0.02594 0.02598 4.80112 R8 2.04849 0.00041 0.00000 -0.00017 -0.00016 2.04833 R9 2.62004 -0.00151 0.00000 -0.00442 -0.00442 2.61562 R10 2.05392 0.00125 0.00000 0.00111 0.00112 2.05504 R11 4.29925 -0.00032 0.00000 -0.01482 -0.01481 4.28444 R12 4.79818 0.00040 0.00000 -0.02042 -0.02042 4.77776 R13 4.80851 0.00036 0.00000 -0.01099 -0.01101 4.79750 R14 2.04775 0.00065 0.00000 0.00072 0.00071 2.04846 R15 2.05800 0.00013 0.00000 0.00016 0.00016 2.05816 R16 5.22841 -0.00172 0.00000 -0.03313 -0.03315 5.19526 R17 5.17047 -0.00216 0.00000 0.03191 0.03194 5.20241 R18 2.05281 -0.00023 0.00000 -0.00004 -0.00004 2.05276 R19 2.04878 -0.00016 0.00000 0.00008 0.00009 2.04887 R20 2.62610 -0.00093 0.00000 -0.00571 -0.00571 2.62039 R21 4.58479 -0.00035 0.00000 -0.00108 -0.00104 4.58375 R22 2.05340 -0.00054 0.00000 -0.00068 -0.00069 2.05271 R23 2.04915 -0.00031 0.00000 -0.00032 -0.00033 2.04882 R24 4.55742 -0.00022 0.00000 0.02852 0.02848 4.58589 A1 2.13777 -0.00243 0.00000 -0.00740 -0.00741 2.13036 A2 2.06372 0.00157 0.00000 0.00577 0.00578 2.06950 A3 2.05636 0.00086 0.00000 0.00240 0.00239 2.05876 A4 2.09126 -0.00090 0.00000 0.00312 0.00308 2.09433 A5 2.10413 -0.00036 0.00000 0.00169 0.00161 2.10574 A6 1.99495 0.00054 0.00000 0.00324 0.00317 1.99812 A7 2.09598 -0.00104 0.00000 -0.00205 -0.00206 2.09391 A8 2.10556 -0.00019 0.00000 -0.00027 -0.00025 2.10531 A9 1.99653 0.00058 0.00000 0.00122 0.00121 1.99774 A10 2.13858 -0.00233 0.00000 -0.00824 -0.00824 2.13034 A11 2.05555 0.00085 0.00000 0.00298 0.00299 2.05853 A12 2.06420 0.00151 0.00000 0.00571 0.00570 2.06990 A13 2.01073 -0.00020 0.00000 -0.00130 -0.00130 2.00944 A14 2.09242 0.00019 0.00000 0.00063 0.00064 2.09306 A15 2.09387 0.00023 0.00000 0.00044 0.00043 2.09430 A16 2.08708 0.00057 0.00000 0.00656 0.00637 2.09345 A17 2.08937 0.00040 0.00000 0.00535 0.00518 2.09455 A18 2.00750 -0.00038 0.00000 0.00294 0.00273 2.01023 D1 3.02175 0.00112 0.00000 -0.00773 -0.00776 3.01399 D2 -0.59490 -0.00047 0.00000 0.01245 0.01243 -0.58247 D3 0.12547 0.00095 0.00000 -0.01178 -0.01181 0.11366 D4 2.79201 -0.00064 0.00000 0.00840 0.00838 2.80039 D5 0.00186 0.00017 0.00000 -0.00182 -0.00186 0.00000 D6 -2.89769 -0.00023 0.00000 -0.00482 -0.00485 -2.90254 D7 2.89912 0.00043 0.00000 0.00267 0.00264 2.90175 D8 -0.00043 0.00003 0.00000 -0.00033 -0.00035 -0.00079 D9 -3.01192 -0.00110 0.00000 -0.00466 -0.00466 -3.01658 D10 -0.11351 -0.00079 0.00000 -0.00201 -0.00203 -0.11553 D11 0.58527 0.00038 0.00000 -0.00217 -0.00220 0.58308 D12 -2.79950 0.00070 0.00000 0.00048 0.00044 -2.79906 D13 0.01712 -0.00039 0.00000 -0.02046 -0.02051 -0.00338 D14 2.67208 0.00086 0.00000 0.01439 0.01445 2.68652 D15 -2.66987 -0.00089 0.00000 -0.01958 -0.01962 -2.68948 D16 -0.01492 0.00036 0.00000 0.01527 0.01534 0.00042 Item Value Threshold Converged? Maximum Force 0.003455 0.000450 NO RMS Force 0.001022 0.000300 NO Maximum Displacement 0.049984 0.001800 NO RMS Displacement 0.014010 0.001200 NO Predicted change in Energy=-7.415704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323372 0.703740 -0.277095 2 6 0 -0.440557 1.438622 0.494205 3 6 0 -0.439391 -1.436734 0.495267 4 6 0 -1.322975 -0.702495 -0.276729 5 1 0 -1.876872 1.213980 -1.064151 6 1 0 -1.876881 -1.213255 -1.063189 7 1 0 -0.388684 -2.517278 0.383605 8 1 0 -0.388449 2.518758 0.380585 9 6 0 1.572408 -0.694642 -0.241136 10 1 0 2.080548 -1.238869 0.549816 11 1 0 1.462203 -1.235059 -1.174583 12 6 0 1.575700 0.692001 -0.239144 13 1 0 2.083606 1.231896 0.554886 14 1 0 1.467694 1.235843 -1.170829 15 1 0 -0.113995 1.072310 1.460684 16 1 0 -0.113727 -1.069576 1.461801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383589 0.000000 3 C 2.441228 2.875356 0.000000 4 C 1.406235 2.440775 1.384127 0.000000 5 H 1.089111 2.131182 3.394763 2.144693 0.000000 6 H 2.144571 3.394252 2.131925 1.089131 2.427235 7 H 3.418351 3.957786 1.087482 2.145316 4.270010 8 H 2.144975 1.087345 3.957482 3.417875 2.450533 9 C 3.215946 3.023833 2.267228 2.895612 4.027123 10 H 4.005520 3.678046 2.528283 3.543281 4.927731 11 H 3.510535 3.681564 2.538726 2.974388 4.142392 12 C 2.899345 2.271681 3.021831 3.216885 3.587945 13 H 3.546638 2.533341 3.672962 4.004778 4.278667 14 H 2.978581 2.540646 3.681782 3.513460 3.346338 15 H 2.149026 1.083932 2.707991 2.762276 3.082628 16 H 2.762545 2.708158 1.083997 2.149306 3.834546 6 7 8 9 10 6 H 0.000000 7 H 2.451207 0.000000 8 H 4.269407 5.036037 0.000000 9 C 3.583619 2.749216 3.815421 0.000000 10 H 4.273603 2.785509 4.499372 1.086276 0.000000 11 H 3.341012 2.738215 4.464819 1.084213 1.831916 12 C 4.028569 3.813935 2.752996 1.386649 2.146064 13 H 4.927716 4.494203 2.792392 2.146281 2.470772 14 H 4.146788 4.466355 2.738253 2.145243 3.075778 15 H 3.834254 3.757752 1.825965 2.976956 3.314702 16 H 3.083006 1.825910 3.757745 2.425618 2.382272 11 12 13 14 15 11 H 0.000000 12 C 2.145108 0.000000 13 H 3.076210 1.086250 0.000000 14 H 2.470911 1.084189 1.832336 0.000000 15 H 3.840961 2.426751 2.382307 3.074629 0.000000 16 H 3.075948 2.974985 3.308707 3.840129 2.141887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324600 -0.699292 -0.290089 2 6 0 0.451146 -1.437147 0.488992 3 6 0 0.440468 1.438189 0.490346 4 6 0 1.319549 0.706934 -0.289581 5 1 0 1.872735 -1.207642 -1.082106 6 1 0 1.864715 1.219579 -1.080906 7 1 0 0.385188 2.518568 0.379247 8 1 0 0.401603 -2.517442 0.375737 9 6 0 -1.575359 0.689489 -0.228134 10 1 0 -2.078214 1.231976 0.567377 11 1 0 -1.475284 1.230331 -1.162475 12 6 0 -1.574041 -0.697158 -0.226249 13 1 0 -2.073045 -1.238786 0.572232 14 1 0 -1.472559 -1.240575 -1.158915 15 1 0 0.132017 -1.071985 1.458385 16 1 0 0.124666 1.069889 1.459714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3385568 3.4631884 2.2573123 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0103222286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896698 A.U. after 14 cycles Convg = 0.9164D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041553 0.000305970 -0.000111216 2 6 0.000442672 -0.000193115 -0.000183253 3 6 0.000116217 0.000358984 -0.000400994 4 6 0.000040646 -0.000488880 0.000153794 5 1 -0.000088351 -0.000112001 -0.000019431 6 1 -0.000037756 0.000075651 0.000002091 7 1 0.000019248 0.000113290 0.000003913 8 1 -0.000017697 -0.000025706 0.000038308 9 6 -0.000228904 -0.000252014 0.000197203 10 1 0.000016390 -0.000027011 0.000006493 11 1 -0.000010149 -0.000025411 -0.000000702 12 6 -0.000432546 0.000174473 0.000158471 13 1 0.000021606 0.000043438 -0.000011114 14 1 -0.000018110 0.000054732 0.000022232 15 1 0.000072933 -0.000058851 0.000085086 16 1 0.000062247 0.000056452 0.000059120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488880 RMS 0.000171857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000306113 RMS 0.000102663 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.02602 0.00284 0.01415 0.01836 0.01994 Eigenvalues --- 0.02020 0.02045 0.02143 0.02191 0.02205 Eigenvalues --- 0.02272 0.02342 0.02423 0.02560 0.08249 Eigenvalues --- 0.11445 0.13951 0.14812 0.15443 0.15494 Eigenvalues --- 0.15796 0.15818 0.16009 0.16012 0.16174 Eigenvalues --- 0.19284 0.23207 0.23858 0.33425 0.33710 Eigenvalues --- 0.34148 0.34841 0.34932 0.34989 0.35289 Eigenvalues --- 0.35307 0.36839 0.39587 0.43588 0.45955 Eigenvalues --- 0.47538 0.502981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 D14 D15 R16 1 0.43931 0.42160 0.30140 -0.28606 0.28097 R17 D4 D12 D11 D2 1 0.22460 0.18283 -0.18051 -0.17330 0.16951 RFO step: Lambda0=3.940904128D-06 Lambda=-3.77786600D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00254982 RMS(Int)= 0.00000456 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61460 0.00008 0.00000 -0.00088 -0.00088 2.61373 R2 2.65740 0.00008 0.00000 0.00161 0.00161 2.65901 R3 2.05812 0.00001 0.00000 0.00000 0.00000 2.05812 R4 2.05478 0.00005 0.00000 -0.00011 -0.00011 2.05467 R5 4.29286 -0.00014 0.00000 0.00112 0.00112 4.29398 R6 4.78732 -0.00004 0.00000 -0.00244 -0.00244 4.78488 R7 4.80112 -0.00004 0.00000 -0.00135 -0.00135 4.79978 R8 2.04833 0.00016 0.00000 0.00016 0.00016 2.04850 R9 2.61562 -0.00031 0.00000 -0.00201 -0.00201 2.61361 R10 2.05504 0.00002 0.00000 -0.00038 -0.00038 2.05466 R11 4.28444 -0.00009 0.00000 0.00853 0.00853 4.29297 R12 4.77776 0.00007 0.00000 0.00571 0.00571 4.78347 R13 4.79750 -0.00001 0.00000 0.00135 0.00135 4.79885 R14 2.04846 0.00015 0.00000 0.00010 0.00010 2.04855 R15 2.05816 -0.00002 0.00000 -0.00006 -0.00006 2.05810 R16 5.19526 -0.00022 0.00000 0.00695 0.00696 5.20222 R17 5.20241 -0.00014 0.00000 0.00137 0.00137 5.20378 R18 2.05276 -0.00001 0.00000 -0.00003 -0.00003 2.05273 R19 2.04887 0.00002 0.00000 0.00000 0.00000 2.04886 R20 2.62039 0.00011 0.00000 -0.00114 -0.00114 2.61924 R21 4.58375 -0.00015 0.00000 -0.00168 -0.00168 4.58207 R22 2.05271 0.00004 0.00000 0.00005 0.00005 2.05277 R23 2.04882 0.00003 0.00000 0.00000 0.00000 2.04882 R24 4.58589 -0.00012 0.00000 -0.00346 -0.00346 4.58243 A1 2.13036 -0.00018 0.00000 -0.00039 -0.00040 2.12996 A2 2.06950 0.00023 0.00000 0.00143 0.00143 2.07093 A3 2.05876 -0.00004 0.00000 -0.00061 -0.00061 2.05815 A4 2.09433 -0.00005 0.00000 0.00026 0.00026 2.09460 A5 2.10574 -0.00003 0.00000 0.00029 0.00029 2.10603 A6 1.99812 0.00001 0.00000 0.00007 0.00007 1.99820 A7 2.09391 -0.00009 0.00000 0.00082 0.00082 2.09473 A8 2.10531 -0.00003 0.00000 0.00057 0.00057 2.10588 A9 1.99774 0.00003 0.00000 0.00041 0.00040 1.99814 A10 2.13034 -0.00022 0.00000 -0.00061 -0.00061 2.12973 A11 2.05853 0.00003 0.00000 -0.00037 -0.00037 2.05817 A12 2.06990 0.00019 0.00000 0.00113 0.00113 2.07103 A13 2.00944 -0.00003 0.00000 0.00061 0.00060 2.01004 A14 2.09306 0.00005 0.00000 0.00116 0.00116 2.09422 A15 2.09430 0.00001 0.00000 0.00081 0.00080 2.09510 A16 2.09345 0.00000 0.00000 0.00051 0.00051 2.09396 A17 2.09455 0.00005 0.00000 0.00072 0.00072 2.09528 A18 2.01023 -0.00005 0.00000 -0.00006 -0.00007 2.01016 D1 3.01399 0.00015 0.00000 0.00259 0.00259 3.01658 D2 -0.58247 -0.00003 0.00000 0.00421 0.00421 -0.57826 D3 0.11366 0.00010 0.00000 0.00062 0.00061 0.11428 D4 2.80039 -0.00008 0.00000 0.00224 0.00224 2.80262 D5 0.00000 -0.00004 0.00000 -0.00034 -0.00034 -0.00034 D6 -2.90254 -0.00007 0.00000 -0.00128 -0.00128 -2.90382 D7 2.90175 0.00005 0.00000 0.00188 0.00188 2.90363 D8 -0.00079 0.00002 0.00000 0.00094 0.00094 0.00016 D9 -3.01658 -0.00013 0.00000 0.00042 0.00042 -3.01616 D10 -0.11553 -0.00012 0.00000 0.00116 0.00117 -0.11437 D11 0.58308 0.00008 0.00000 -0.00420 -0.00420 0.57888 D12 -2.79906 0.00009 0.00000 -0.00345 -0.00345 -2.80252 D13 -0.00338 0.00007 0.00000 0.00313 0.00313 -0.00026 D14 2.68652 0.00003 0.00000 0.00604 0.00604 2.69257 D15 -2.68948 0.00001 0.00000 -0.00346 -0.00346 -2.69295 D16 0.00042 -0.00003 0.00000 -0.00054 -0.00054 -0.00012 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.006668 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy= 8.235652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323168 0.704227 -0.277453 2 6 0 -0.440260 1.437487 0.494452 3 6 0 -0.441648 -1.436734 0.494497 4 6 0 -1.324019 -0.702858 -0.277322 5 1 0 -1.877656 1.214506 -1.063790 6 1 0 -1.878988 -1.212627 -1.063632 7 1 0 -0.390479 -2.517119 0.383466 8 1 0 -0.388314 2.517821 0.383248 9 6 0 1.575581 -0.693921 -0.240232 10 1 0 2.081114 -1.237329 0.552927 11 1 0 1.463814 -1.236550 -1.172206 12 6 0 1.576674 0.692123 -0.240151 13 1 0 2.082944 1.234408 0.553332 14 1 0 1.465889 1.235187 -1.171961 15 1 0 -0.111512 1.068781 1.459374 16 1 0 -0.112718 -1.068161 1.459443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383125 0.000000 3 C 2.440635 2.874221 0.000000 4 C 1.407085 2.440848 1.383061 0.000000 5 H 1.089113 2.131653 3.394032 2.145071 0.000000 6 H 2.145074 3.394210 2.131650 1.089100 2.427134 7 H 3.418157 3.956476 1.087280 2.144687 4.269809 8 H 2.144668 1.087284 3.956479 3.418284 2.451670 9 C 3.218532 3.024281 2.271741 2.899851 4.030532 10 H 4.006034 3.676328 2.531305 3.545407 4.929212 11 H 3.512046 3.681538 2.539440 2.976182 4.145462 12 C 2.900107 2.272274 3.024130 3.218909 3.589381 13 H 3.545828 2.532048 3.675871 4.006293 4.278064 14 H 2.976727 2.539933 3.681703 3.512832 3.345358 15 H 2.148856 1.084018 2.705104 2.761339 3.083319 16 H 2.761043 2.704952 1.084049 2.148732 3.833051 6 7 8 9 10 6 H 0.000000 7 H 2.451826 0.000000 8 H 4.269872 5.034940 0.000000 9 C 3.589023 2.752896 3.815874 0.000000 10 H 4.277415 2.788432 4.497557 1.086259 0.000000 11 H 3.344650 2.738316 4.465996 1.084211 1.832251 12 C 4.030855 3.815471 2.753720 1.386045 2.146210 13 H 4.929448 4.496735 2.789838 2.146069 2.471737 14 H 4.146291 4.466011 2.738958 2.145136 3.076861 15 H 3.833322 3.754209 1.826029 2.973561 3.308686 16 H 3.083258 1.826022 3.754120 2.424727 2.379767 11 12 13 14 15 11 H 0.000000 12 C 2.145051 0.000000 13 H 3.076757 1.086277 0.000000 14 H 2.471738 1.084187 1.832319 0.000000 15 H 3.836851 2.424919 2.379913 3.072427 0.000000 16 H 3.072358 2.973427 3.308141 3.836886 2.136943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322734 0.703334 -0.289975 2 6 0 -0.447090 1.437186 0.489605 3 6 0 -0.446591 -1.437035 0.489701 4 6 0 -1.322662 -0.703751 -0.289819 5 1 0 -1.870660 1.213236 -1.081141 6 1 0 -1.870399 -1.213898 -1.080940 7 1 0 -0.393744 -2.517388 0.379145 8 1 0 -0.394882 2.517552 0.378835 9 6 0 1.576496 -0.692910 -0.227379 10 1 0 2.075432 -1.235973 0.570182 11 1 0 1.473239 -1.235628 -1.160283 12 6 0 1.576679 0.693135 -0.227319 13 1 0 2.075636 1.235764 0.570548 14 1 0 1.473689 1.236110 -1.160074 15 1 0 -0.126549 1.068712 1.457373 16 1 0 -0.126353 -1.068231 1.457477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406169 3.4583111 2.2556208 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9858404952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896510 A.U. after 13 cycles Convg = 0.9934D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033618 0.000071269 0.000030232 2 6 0.000001767 -0.000047792 -0.000052082 3 6 0.000043602 0.000011154 0.000026193 4 6 -0.000017476 -0.000010795 -0.000024418 5 1 0.000001607 -0.000022827 0.000002686 6 1 -0.000002774 0.000019872 -0.000002936 7 1 0.000011241 -0.000021146 0.000001438 8 1 0.000025617 0.000015448 -0.000001274 9 6 -0.000047860 -0.000005675 -0.000032659 10 1 0.000022651 -0.000002429 0.000001512 11 1 0.000019618 -0.000004848 0.000015291 12 6 -0.000030786 -0.000019039 0.000040407 13 1 0.000007428 0.000020247 -0.000013031 14 1 0.000008482 0.000007248 0.000005752 15 1 -0.000005152 -0.000004393 0.000009308 16 1 -0.000004348 -0.000006296 -0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071269 RMS 0.000023624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062013 RMS 0.000017405 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 Eigenvalues --- -0.02454 0.00245 0.01455 0.01832 0.01988 Eigenvalues --- 0.02014 0.02043 0.02148 0.02189 0.02202 Eigenvalues --- 0.02276 0.02331 0.02427 0.02595 0.08334 Eigenvalues --- 0.11397 0.13937 0.14815 0.15446 0.15496 Eigenvalues --- 0.15774 0.15820 0.16011 0.16017 0.16183 Eigenvalues --- 0.19265 0.23214 0.23842 0.33430 0.33723 Eigenvalues --- 0.34167 0.34842 0.34933 0.34989 0.35290 Eigenvalues --- 0.35308 0.36859 0.39573 0.43593 0.46043 Eigenvalues --- 0.47495 0.503371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 D14 D15 R16 1 0.43861 0.42818 0.29748 -0.27903 0.27787 R17 D4 D12 D11 R12 1 0.21929 0.18679 -0.18155 -0.17059 0.16764 RFO step: Lambda0=1.817716960D-08 Lambda=-1.34131171D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047165 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00003 0.00000 -0.00009 -0.00009 2.61363 R2 2.65901 0.00002 0.00000 0.00014 0.00014 2.65915 R3 2.05812 -0.00001 0.00000 -0.00004 -0.00004 2.05808 R4 2.05467 0.00002 0.00000 0.00006 0.00006 2.05473 R5 4.29398 0.00001 0.00000 -0.00064 -0.00064 4.29333 R6 4.78488 0.00000 0.00000 -0.00074 -0.00074 4.78414 R7 4.79978 0.00000 0.00000 -0.00043 -0.00043 4.79935 R8 2.04850 0.00001 0.00000 0.00001 0.00001 2.04851 R9 2.61361 0.00006 0.00000 0.00005 0.00005 2.61366 R10 2.05466 0.00003 0.00000 0.00007 0.00007 2.05473 R11 4.29297 -0.00001 0.00000 0.00141 0.00141 4.29438 R12 4.78347 0.00002 0.00000 0.00163 0.00163 4.78510 R13 4.79885 0.00001 0.00000 0.00115 0.00115 4.80000 R14 2.04855 0.00000 0.00000 -0.00005 -0.00005 2.04850 R15 2.05810 -0.00001 0.00000 -0.00001 -0.00001 2.05809 R16 5.20222 -0.00002 0.00000 0.00152 0.00152 5.20374 R17 5.20378 -0.00001 0.00000 -0.00170 -0.00170 5.20207 R18 2.05273 0.00001 0.00000 0.00002 0.00002 2.05275 R19 2.04886 -0.00002 0.00000 -0.00006 -0.00006 2.04880 R20 2.61924 0.00000 0.00000 -0.00011 -0.00011 2.61914 R21 4.58207 -0.00001 0.00000 0.00063 0.00063 4.58270 R22 2.05277 0.00001 0.00000 0.00002 0.00002 2.05278 R23 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R24 4.58243 -0.00002 0.00000 -0.00031 -0.00031 4.58212 A1 2.12996 -0.00003 0.00000 -0.00012 -0.00012 2.12984 A2 2.07093 0.00004 0.00000 0.00011 0.00011 2.07104 A3 2.05815 -0.00001 0.00000 -0.00015 -0.00015 2.05800 A4 2.09460 0.00002 0.00000 0.00020 0.00020 2.09480 A5 2.10603 -0.00002 0.00000 -0.00012 -0.00012 2.10591 A6 1.99820 0.00000 0.00000 -0.00004 -0.00004 1.99816 A7 2.09473 0.00000 0.00000 0.00009 0.00009 2.09482 A8 2.10588 -0.00001 0.00000 0.00005 0.00005 2.10593 A9 1.99814 -0.00001 0.00000 0.00000 0.00000 1.99814 A10 2.12973 0.00000 0.00000 0.00018 0.00018 2.12991 A11 2.05817 -0.00002 0.00000 -0.00020 -0.00020 2.05797 A12 2.07103 0.00002 0.00000 0.00004 0.00004 2.07108 A13 2.01004 -0.00001 0.00000 -0.00007 -0.00007 2.00997 A14 2.09422 -0.00001 0.00000 -0.00006 -0.00006 2.09416 A15 2.09510 0.00002 0.00000 0.00017 0.00017 2.09527 A16 2.09396 0.00002 0.00000 0.00012 0.00012 2.09408 A17 2.09528 0.00000 0.00000 -0.00005 -0.00005 2.09523 A18 2.01016 -0.00002 0.00000 -0.00019 -0.00019 2.00998 D1 3.01658 -0.00002 0.00000 -0.00076 -0.00076 3.01582 D2 -0.57826 -0.00003 0.00000 -0.00066 -0.00066 -0.57892 D3 0.11428 0.00000 0.00000 0.00005 0.00005 0.11432 D4 2.80262 -0.00001 0.00000 0.00015 0.00015 2.80277 D5 -0.00034 0.00001 0.00000 0.00062 0.00062 0.00028 D6 -2.90382 0.00001 0.00000 0.00051 0.00051 -2.90331 D7 2.90363 -0.00001 0.00000 -0.00015 -0.00015 2.90348 D8 0.00016 -0.00001 0.00000 -0.00026 -0.00026 -0.00011 D9 -3.01616 0.00000 0.00000 -0.00005 -0.00005 -3.01621 D10 -0.11437 -0.00001 0.00000 0.00003 0.00003 -0.11434 D11 0.57888 0.00002 0.00000 -0.00040 -0.00040 0.57848 D12 -2.80252 0.00001 0.00000 -0.00032 -0.00032 -2.80283 D13 -0.00026 0.00001 0.00000 0.00041 0.00041 0.00015 D14 2.69257 -0.00001 0.00000 0.00007 0.00007 2.69264 D15 -2.69295 0.00001 0.00000 0.00034 0.00034 -2.69260 D16 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-5.797075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4071 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2723 -DE/DX = 0.0 ! ! R6 R(2,13) 2.532 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5399 -DE/DX = 0.0 ! ! R8 R(2,15) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3831 -DE/DX = 0.0001 ! ! R10 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,9) 2.2717 -DE/DX = 0.0 ! ! R12 R(3,10) 2.5313 -DE/DX = 0.0 ! ! R13 R(3,11) 2.5394 -DE/DX = 0.0 ! ! R14 R(3,16) 1.084 -DE/DX = 0.0 ! ! R15 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R16 R(7,9) 2.7529 -DE/DX = 0.0 ! ! R17 R(8,12) 2.7537 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0863 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0842 -DE/DX = 0.0 ! ! R20 R(9,12) 1.386 -DE/DX = 0.0 ! ! R21 R(9,16) 2.4247 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R24 R(12,15) 2.4249 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.038 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6555 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0117 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.6668 -DE/DX = 0.0 ! ! A6 A(8,2,15) 114.4882 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.0192 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.658 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.4853 -DE/DX = 0.0 ! ! A10 A(1,4,3) 122.0246 -DE/DX = 0.0 ! ! A11 A(1,4,6) 117.9244 -DE/DX = 0.0 ! ! A12 A(3,4,6) 118.6615 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.1668 -DE/DX = 0.0 ! ! A14 A(10,9,12) 119.9899 -DE/DX = 0.0 ! ! A15 A(11,9,12) 120.0406 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 120.0506 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.1739 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 172.8373 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -33.1318 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 6.5475 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) 160.5785 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0195 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -166.3766 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 166.366 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.009 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -172.8132 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) -6.5529 -DE/DX = 0.0 ! ! D11 D(16,3,4,1) 33.1672 -DE/DX = 0.0 ! ! D12 D(16,3,4,6) -160.5724 -DE/DX = 0.0 ! ! D13 D(10,9,12,13) -0.0147 -DE/DX = 0.0 ! ! D14 D(10,9,12,14) 154.2728 -DE/DX = 0.0 ! ! D15 D(11,9,12,13) -154.2944 -DE/DX = 0.0 ! ! D16 D(11,9,12,14) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323168 0.704227 -0.277453 2 6 0 -0.440260 1.437487 0.494452 3 6 0 -0.441648 -1.436734 0.494497 4 6 0 -1.324019 -0.702858 -0.277322 5 1 0 -1.877656 1.214506 -1.063790 6 1 0 -1.878988 -1.212627 -1.063632 7 1 0 -0.390479 -2.517119 0.383466 8 1 0 -0.388314 2.517821 0.383248 9 6 0 1.575581 -0.693921 -0.240232 10 1 0 2.081114 -1.237329 0.552927 11 1 0 1.463814 -1.236550 -1.172206 12 6 0 1.576674 0.692123 -0.240151 13 1 0 2.082944 1.234408 0.553332 14 1 0 1.465889 1.235187 -1.171961 15 1 0 -0.111512 1.068781 1.459374 16 1 0 -0.112718 -1.068161 1.459443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383125 0.000000 3 C 2.440635 2.874221 0.000000 4 C 1.407085 2.440848 1.383061 0.000000 5 H 1.089113 2.131653 3.394032 2.145071 0.000000 6 H 2.145074 3.394210 2.131650 1.089100 2.427134 7 H 3.418157 3.956476 1.087280 2.144687 4.269809 8 H 2.144668 1.087284 3.956479 3.418284 2.451670 9 C 3.218532 3.024281 2.271741 2.899851 4.030532 10 H 4.006034 3.676328 2.531305 3.545407 4.929212 11 H 3.512046 3.681538 2.539440 2.976182 4.145462 12 C 2.900107 2.272274 3.024130 3.218909 3.589381 13 H 3.545828 2.532048 3.675871 4.006293 4.278064 14 H 2.976727 2.539933 3.681703 3.512832 3.345358 15 H 2.148856 1.084018 2.705104 2.761339 3.083319 16 H 2.761043 2.704952 1.084049 2.148732 3.833051 6 7 8 9 10 6 H 0.000000 7 H 2.451826 0.000000 8 H 4.269872 5.034940 0.000000 9 C 3.589023 2.752896 3.815874 0.000000 10 H 4.277415 2.788432 4.497557 1.086259 0.000000 11 H 3.344650 2.738316 4.465996 1.084211 1.832251 12 C 4.030855 3.815471 2.753720 1.386045 2.146210 13 H 4.929448 4.496735 2.789838 2.146069 2.471737 14 H 4.146291 4.466011 2.738958 2.145136 3.076861 15 H 3.833322 3.754209 1.826029 2.973561 3.308686 16 H 3.083258 1.826022 3.754120 2.424727 2.379767 11 12 13 14 15 11 H 0.000000 12 C 2.145051 0.000000 13 H 3.076757 1.086277 0.000000 14 H 2.471738 1.084187 1.832319 0.000000 15 H 3.836851 2.424919 2.379913 3.072427 0.000000 16 H 3.072358 2.973427 3.308141 3.836886 2.136943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322734 0.703334 -0.289975 2 6 0 -0.447090 1.437186 0.489605 3 6 0 -0.446591 -1.437035 0.489701 4 6 0 -1.322662 -0.703751 -0.289819 5 1 0 -1.870660 1.213236 -1.081141 6 1 0 -1.870399 -1.213898 -1.080940 7 1 0 -0.393744 -2.517388 0.379145 8 1 0 -0.394882 2.517552 0.378835 9 6 0 1.576496 -0.692910 -0.227379 10 1 0 2.075432 -1.235973 0.570182 11 1 0 1.473239 -1.235628 -1.160283 12 6 0 1.576679 0.693135 -0.227319 13 1 0 2.075636 1.235764 0.570548 14 1 0 1.473689 1.236110 -1.160074 15 1 0 -0.126549 1.068712 1.457373 16 1 0 -0.126353 -1.068231 1.457477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406169 3.4583111 2.2556208 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18099 -10.18040 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80027 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48499 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39986 -0.36127 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09611 0.10980 0.12513 Alpha virt. eigenvalues -- 0.14391 0.14674 0.15216 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23970 0.25001 0.29345 0.32423 Alpha virt. eigenvalues -- 0.36494 0.43181 0.46601 0.50502 0.52392 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61581 0.62709 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67242 0.67547 0.73024 Alpha virt. eigenvalues -- 0.74531 0.82096 0.85457 0.86438 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88482 0.89384 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00752 1.05965 1.07029 Alpha virt. eigenvalues -- 1.11181 1.16092 1.23215 1.28848 1.38676 Alpha virt. eigenvalues -- 1.39801 1.49547 1.52972 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73977 1.76527 1.82971 1.92175 1.93230 Alpha virt. eigenvalues -- 1.96093 1.97575 1.99299 2.03558 2.05353 Alpha virt. eigenvalues -- 2.09031 2.13054 2.19533 2.19772 2.25203 Alpha virt. eigenvalues -- 2.27791 2.27834 2.43191 2.52852 2.57669 Alpha virt. eigenvalues -- 2.60453 2.60933 2.67126 2.70066 2.87020 Alpha virt. eigenvalues -- 3.05009 4.12017 4.22896 4.27927 4.28738 Alpha virt. eigenvalues -- 4.43252 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789080 0.564454 -0.043053 0.546523 0.369502 -0.045295 2 C 0.564454 5.097611 -0.030619 -0.043040 -0.059616 0.006654 3 C -0.043053 -0.030619 5.097638 0.564462 0.006654 -0.059627 4 C 0.546523 -0.043040 0.564462 4.789059 -0.045297 0.369509 5 H 0.369502 -0.059616 0.006654 -0.045297 0.617453 -0.008003 6 H -0.045295 0.006654 -0.059627 0.369509 -0.008003 0.617457 7 H 0.005471 0.000390 0.362271 -0.026909 -0.000159 -0.007315 8 H -0.026901 0.362275 0.000390 0.005469 -0.007314 -0.000159 9 C -0.022229 -0.014190 0.090725 -0.013632 -0.000100 0.000601 10 H 0.000524 0.000869 -0.008642 0.000309 0.000006 -0.000044 11 H 0.000449 0.000601 -0.007023 -0.002517 -0.000006 0.000400 12 C -0.013598 0.090669 -0.014195 -0.022225 0.000602 -0.000100 13 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 14 H -0.002514 -0.007005 0.000602 0.000449 0.000399 -0.000006 15 H -0.029613 0.370667 0.005833 -0.013387 0.005451 -0.000012 16 H -0.013397 0.005838 0.370665 -0.029606 -0.000012 0.005452 7 8 9 10 11 12 1 C 0.005471 -0.026901 -0.022229 0.000524 0.000449 -0.013598 2 C 0.000390 0.362275 -0.014190 0.000869 0.000601 0.090669 3 C 0.362271 0.000390 0.090725 -0.008642 -0.007023 -0.014195 4 C -0.026909 0.005469 -0.013632 0.000309 -0.002517 -0.022225 5 H -0.000159 -0.007314 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007315 -0.000159 0.000601 -0.000044 0.000400 -0.000100 7 H 0.573371 -0.000007 -0.004603 0.000387 -0.000781 0.000939 8 H -0.000007 0.573356 0.000937 -0.000025 -0.000024 -0.004590 9 C -0.004603 0.000937 5.023053 0.376826 0.382177 0.570212 10 H 0.000387 -0.000025 0.376826 0.570598 -0.042350 -0.038172 11 H -0.000781 -0.000024 0.382177 -0.042350 0.553335 -0.034312 12 C 0.000939 -0.004590 0.570212 -0.038172 -0.034312 5.023021 13 H -0.000025 0.000387 -0.038191 -0.008118 0.004828 0.376825 14 H -0.000024 -0.000779 -0.034305 0.004826 -0.007939 0.382185 15 H -0.000092 -0.043171 -0.006331 0.000433 -0.000001 -0.013431 16 H -0.043170 -0.000092 -0.013454 -0.002769 0.000920 -0.006340 13 14 15 16 1 C 0.000309 -0.002514 -0.029613 -0.013397 2 C -0.008620 -0.007005 0.370667 0.005838 3 C 0.000867 0.000602 0.005833 0.370665 4 C 0.000523 0.000449 -0.013387 -0.029606 5 H -0.000044 0.000399 0.005451 -0.000012 6 H 0.000006 -0.000006 -0.000012 0.005452 7 H -0.000025 -0.000024 -0.000092 -0.043170 8 H 0.000387 -0.000779 -0.043171 -0.000092 9 C -0.038191 -0.034305 -0.006331 -0.013454 10 H -0.008118 0.004826 0.000433 -0.002769 11 H 0.004828 -0.007939 -0.000001 0.000920 12 C 0.376825 0.382185 -0.013431 -0.006340 13 H 0.570618 -0.042345 -0.002763 0.000434 14 H -0.042345 0.553286 0.000917 -0.000001 15 H -0.002763 0.000917 0.564547 0.005135 16 H 0.000434 -0.000001 0.005135 0.564565 Mulliken atomic charges: 1 1 C -0.079711 2 C -0.336936 3 C -0.336947 4 C -0.079690 5 H 0.120484 6 H 0.120483 7 H 0.140255 8 H 0.140247 9 C -0.297497 10 H 0.145343 11 H 0.152242 12 C -0.297490 13 H 0.145309 14 H 0.152254 15 H 0.155820 16 H 0.155833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040772 2 C -0.040869 3 C -0.040858 4 C 0.040793 9 C 0.000088 12 C 0.000073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.1391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= -0.0003 Z= 0.0067 Tot= 0.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6379 YY= -35.6284 ZZ= -36.6991 XY= -0.0008 XZ= 2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9828 YY= 2.0268 ZZ= 0.9560 XY= -0.0008 XZ= 2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6397 YYY= -0.0006 ZZZ= 0.1723 XYY= 1.1097 XXY= 0.0004 XXZ= -1.8771 XZZ= 1.1876 YZZ= 0.0009 YYZ= -1.1633 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1467 YYYY= -313.5815 ZZZZ= -102.6004 XXXY= 0.0011 XXXZ= 16.8106 YYYX= -0.0094 YYYZ= -0.0013 ZZZX= 2.7260 ZZZY= 0.0009 XXYY= -122.2750 XXZZ= -82.8123 YYZZ= -71.9592 XXYZ= -0.0016 YYXZ= 4.1433 ZZXY= 0.0019 N-N= 2.239858404952D+02 E-N=-9.900961038595D+02 KE= 2.321595155203D+02 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\16-Dec-2009\ 0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty\\TS_opt2deriv\\0,1\C,-1.3231680313,0.7042273959,-0.2774533079\C,-0. 4402599033,1.4374866822,0.4944520604\C,-0.4416480016,-1.4367339734,0.4 94496568\C,-1.3240193549,-0.7028577695,-0.2773217413\H,-1.8776555885,1 .2145064721,-1.0637900838\H,-1.8789876072,-1.2126268336,-1.0636318842\ H,-0.3904787939,-2.5171187721,0.3834656033\H,-0.3883135272,2.517820940 6,0.3832478393\C,1.5755806444,-0.6939211951,-0.240231638\H,2.081114414 5,-1.2373290041,0.5529274328\H,1.4638141961,-1.2365503053,-1.172206002 7\C,1.576674049,0.6921229676,-0.2401510218\H,2.0829443925,1.234407561, 0.5533317654\H,1.4658893498,1.2351868412,-1.1719605892\H,-0.1115120211 ,1.068781439,1.4593744629\H,-0.1127182174,-1.0681614465,1.459442537\\V ersion=EM64L-G09RevA.02\State=1-A\HF=-234.5438965\RMSD=9.934e-09\RMSF= 2.362e-05\Dipole=0.1550518,-0.0002213,0.0012961\Quadrupole=-2.1837621, 1.5068472,0.6769149,0.0017625,1.9501436,-0.0012862\PG=C01 [X(C6H10)]\\ @ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 11 minutes 57.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 14:50:16 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------ TS_opt2deriv ------------ Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-1.3231680313,0.7042273959,-0.2774533079 C,0,-0.4402599033,1.4374866822,0.4944520604 C,0,-0.4416480016,-1.4367339734,0.494496568 C,0,-1.3240193549,-0.7028577695,-0.2773217413 H,0,-1.8776555885,1.2145064721,-1.0637900838 H,0,-1.8789876072,-1.2126268336,-1.0636318842 H,0,-0.3904787939,-2.5171187721,0.3834656033 H,0,-0.3883135272,2.5178209406,0.3832478393 C,0,1.5755806444,-0.6939211951,-0.240231638 H,0,2.0811144145,-1.2373290041,0.5529274328 H,0,1.4638141961,-1.2365503053,-1.1722060027 C,0,1.576674049,0.6921229676,-0.2401510218 H,0,2.0829443925,1.234407561,0.5533317654 H,0,1.4658893498,1.2351868412,-1.1719605892 H,0,-0.1115120211,1.068781439,1.4593744629 H,0,-0.1127182174,-1.0681614465,1.459442537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4071 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2723 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.532 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.5399 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.2717 calculate D2E/DX2 analytically ! ! R12 R(3,10) 2.5313 calculate D2E/DX2 analytically ! ! R13 R(3,11) 2.5394 calculate D2E/DX2 analytically ! ! R14 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.7529 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.7537 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.386 calculate D2E/DX2 analytically ! ! R21 R(9,16) 2.4247 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(12,15) 2.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.038 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6555 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9231 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0117 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.6668 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 114.4882 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.0192 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 120.658 calculate D2E/DX2 analytically ! ! A9 A(7,3,16) 114.4853 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 122.0246 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 117.9244 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 118.6615 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.1668 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 119.9899 calculate D2E/DX2 analytically ! ! A15 A(11,9,12) 120.0406 calculate D2E/DX2 analytically ! ! A16 A(9,12,13) 119.9751 calculate D2E/DX2 analytically ! ! A17 A(9,12,14) 120.0506 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 115.1739 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 172.8373 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -33.1318 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 6.5475 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) 160.5785 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0195 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -166.3766 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 166.366 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 0.009 calculate D2E/DX2 analytically ! ! D9 D(7,3,4,1) -172.8132 calculate D2E/DX2 analytically ! ! D10 D(7,3,4,6) -6.5529 calculate D2E/DX2 analytically ! ! D11 D(16,3,4,1) 33.1672 calculate D2E/DX2 analytically ! ! D12 D(16,3,4,6) -160.5724 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,13) -0.0147 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,14) 154.2728 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,13) -154.2944 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,14) -0.0069 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323168 0.704227 -0.277453 2 6 0 -0.440260 1.437487 0.494452 3 6 0 -0.441648 -1.436734 0.494497 4 6 0 -1.324019 -0.702858 -0.277322 5 1 0 -1.877656 1.214506 -1.063790 6 1 0 -1.878988 -1.212627 -1.063632 7 1 0 -0.390479 -2.517119 0.383466 8 1 0 -0.388314 2.517821 0.383248 9 6 0 1.575581 -0.693921 -0.240232 10 1 0 2.081114 -1.237329 0.552927 11 1 0 1.463814 -1.236550 -1.172206 12 6 0 1.576674 0.692123 -0.240151 13 1 0 2.082944 1.234408 0.553332 14 1 0 1.465889 1.235187 -1.171961 15 1 0 -0.111512 1.068781 1.459374 16 1 0 -0.112718 -1.068161 1.459443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383125 0.000000 3 C 2.440635 2.874221 0.000000 4 C 1.407085 2.440848 1.383061 0.000000 5 H 1.089113 2.131653 3.394032 2.145071 0.000000 6 H 2.145074 3.394210 2.131650 1.089100 2.427134 7 H 3.418157 3.956476 1.087280 2.144687 4.269809 8 H 2.144668 1.087284 3.956479 3.418284 2.451670 9 C 3.218532 3.024281 2.271741 2.899851 4.030532 10 H 4.006034 3.676328 2.531305 3.545407 4.929212 11 H 3.512046 3.681538 2.539440 2.976182 4.145462 12 C 2.900107 2.272274 3.024130 3.218909 3.589381 13 H 3.545828 2.532048 3.675871 4.006293 4.278064 14 H 2.976727 2.539933 3.681703 3.512832 3.345358 15 H 2.148856 1.084018 2.705104 2.761339 3.083319 16 H 2.761043 2.704952 1.084049 2.148732 3.833051 6 7 8 9 10 6 H 0.000000 7 H 2.451826 0.000000 8 H 4.269872 5.034940 0.000000 9 C 3.589023 2.752896 3.815874 0.000000 10 H 4.277415 2.788432 4.497557 1.086259 0.000000 11 H 3.344650 2.738316 4.465996 1.084211 1.832251 12 C 4.030855 3.815471 2.753720 1.386045 2.146210 13 H 4.929448 4.496735 2.789838 2.146069 2.471737 14 H 4.146291 4.466011 2.738958 2.145136 3.076861 15 H 3.833322 3.754209 1.826029 2.973561 3.308686 16 H 3.083258 1.826022 3.754120 2.424727 2.379767 11 12 13 14 15 11 H 0.000000 12 C 2.145051 0.000000 13 H 3.076757 1.086277 0.000000 14 H 2.471738 1.084187 1.832319 0.000000 15 H 3.836851 2.424919 2.379913 3.072427 0.000000 16 H 3.072358 2.973427 3.308141 3.836886 2.136943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322734 0.703334 -0.289975 2 6 0 -0.447090 1.437186 0.489605 3 6 0 -0.446591 -1.437035 0.489701 4 6 0 -1.322662 -0.703751 -0.289819 5 1 0 -1.870660 1.213236 -1.081141 6 1 0 -1.870399 -1.213898 -1.080940 7 1 0 -0.393744 -2.517388 0.379145 8 1 0 -0.394882 2.517552 0.378835 9 6 0 1.576496 -0.692910 -0.227379 10 1 0 2.075432 -1.235973 0.570182 11 1 0 1.473239 -1.235628 -1.160283 12 6 0 1.576679 0.693135 -0.227319 13 1 0 2.075636 1.235764 0.570548 14 1 0 1.473689 1.236110 -1.160074 15 1 0 -0.126549 1.068712 1.457373 16 1 0 -0.126353 -1.068231 1.457477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406169 3.4583111 2.2556208 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9858404952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757727. SCF Done: E(RB3LYP) = -234.543896510 A.U. after 1 cycles Convg = 0.6604D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-14 2.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18099 -10.18040 -10.17569 Alpha occ. eigenvalues -- -10.17519 -0.80027 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48499 -0.45844 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39986 -0.36127 -0.35004 -0.33747 Alpha occ. eigenvalues -- -0.33509 -0.22108 -0.21894 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09611 0.10980 0.12513 Alpha virt. eigenvalues -- 0.14391 0.14674 0.15216 0.17256 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23970 0.25001 0.29345 0.32423 Alpha virt. eigenvalues -- 0.36494 0.43181 0.46601 0.50502 0.52392 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61581 0.62709 Alpha virt. eigenvalues -- 0.64310 0.65788 0.67242 0.67547 0.73024 Alpha virt. eigenvalues -- 0.74531 0.82096 0.85457 0.86438 0.86462 Alpha virt. eigenvalues -- 0.86719 0.88482 0.89384 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00752 1.05965 1.07029 Alpha virt. eigenvalues -- 1.11181 1.16092 1.23215 1.28848 1.38676 Alpha virt. eigenvalues -- 1.39801 1.49547 1.52972 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73977 1.76527 1.82971 1.92175 1.93230 Alpha virt. eigenvalues -- 1.96093 1.97575 1.99299 2.03558 2.05353 Alpha virt. eigenvalues -- 2.09031 2.13054 2.19533 2.19772 2.25203 Alpha virt. eigenvalues -- 2.27791 2.27834 2.43191 2.52852 2.57669 Alpha virt. eigenvalues -- 2.60453 2.60933 2.67126 2.70066 2.87020 Alpha virt. eigenvalues -- 3.05009 4.12017 4.22896 4.27927 4.28738 Alpha virt. eigenvalues -- 4.43252 4.53698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789078 0.564454 -0.043053 0.546523 0.369502 -0.045295 2 C 0.564454 5.097611 -0.030619 -0.043040 -0.059616 0.006654 3 C -0.043053 -0.030619 5.097638 0.564462 0.006654 -0.059627 4 C 0.546523 -0.043040 0.564462 4.789061 -0.045297 0.369509 5 H 0.369502 -0.059616 0.006654 -0.045297 0.617453 -0.008003 6 H -0.045295 0.006654 -0.059627 0.369509 -0.008003 0.617457 7 H 0.005471 0.000390 0.362271 -0.026909 -0.000159 -0.007315 8 H -0.026901 0.362275 0.000390 0.005469 -0.007314 -0.000159 9 C -0.022229 -0.014190 0.090725 -0.013632 -0.000100 0.000601 10 H 0.000524 0.000869 -0.008642 0.000309 0.000006 -0.000044 11 H 0.000449 0.000601 -0.007023 -0.002517 -0.000006 0.000400 12 C -0.013598 0.090668 -0.014195 -0.022225 0.000602 -0.000100 13 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 14 H -0.002514 -0.007005 0.000602 0.000449 0.000399 -0.000006 15 H -0.029613 0.370667 0.005833 -0.013387 0.005451 -0.000012 16 H -0.013397 0.005838 0.370665 -0.029606 -0.000012 0.005452 7 8 9 10 11 12 1 C 0.005471 -0.026901 -0.022229 0.000524 0.000449 -0.013598 2 C 0.000390 0.362275 -0.014190 0.000869 0.000601 0.090668 3 C 0.362271 0.000390 0.090725 -0.008642 -0.007023 -0.014195 4 C -0.026909 0.005469 -0.013632 0.000309 -0.002517 -0.022225 5 H -0.000159 -0.007314 -0.000100 0.000006 -0.000006 0.000602 6 H -0.007315 -0.000159 0.000601 -0.000044 0.000400 -0.000100 7 H 0.573371 -0.000007 -0.004603 0.000387 -0.000781 0.000939 8 H -0.000007 0.573356 0.000937 -0.000025 -0.000024 -0.004590 9 C -0.004603 0.000937 5.023053 0.376826 0.382177 0.570212 10 H 0.000387 -0.000025 0.376826 0.570598 -0.042350 -0.038172 11 H -0.000781 -0.000024 0.382177 -0.042350 0.553335 -0.034312 12 C 0.000939 -0.004590 0.570212 -0.038172 -0.034312 5.023021 13 H -0.000025 0.000387 -0.038191 -0.008118 0.004828 0.376825 14 H -0.000024 -0.000779 -0.034305 0.004826 -0.007939 0.382185 15 H -0.000092 -0.043171 -0.006331 0.000433 -0.000001 -0.013431 16 H -0.043170 -0.000092 -0.013454 -0.002769 0.000920 -0.006340 13 14 15 16 1 C 0.000309 -0.002514 -0.029613 -0.013397 2 C -0.008620 -0.007005 0.370667 0.005838 3 C 0.000867 0.000602 0.005833 0.370665 4 C 0.000523 0.000449 -0.013387 -0.029606 5 H -0.000044 0.000399 0.005451 -0.000012 6 H 0.000006 -0.000006 -0.000012 0.005452 7 H -0.000025 -0.000024 -0.000092 -0.043170 8 H 0.000387 -0.000779 -0.043171 -0.000092 9 C -0.038191 -0.034305 -0.006331 -0.013454 10 H -0.008118 0.004826 0.000433 -0.002769 11 H 0.004828 -0.007939 -0.000001 0.000920 12 C 0.376825 0.382185 -0.013431 -0.006340 13 H 0.570618 -0.042345 -0.002763 0.000434 14 H -0.042345 0.553286 0.000917 -0.000001 15 H -0.002763 0.000917 0.564547 0.005135 16 H 0.000434 -0.000001 0.005135 0.564565 Mulliken atomic charges: 1 1 C -0.079710 2 C -0.336936 3 C -0.336946 4 C -0.079691 5 H 0.120483 6 H 0.120483 7 H 0.140255 8 H 0.140247 9 C -0.297497 10 H 0.145343 11 H 0.152242 12 C -0.297490 13 H 0.145309 14 H 0.152254 15 H 0.155820 16 H 0.155833 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040774 2 C -0.040870 3 C -0.040857 4 C 0.040792 9 C 0.000088 12 C 0.000073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.060544 2 C 0.067058 3 C 0.067216 4 C -0.060703 5 H 0.005045 6 H 0.005089 7 H 0.002032 8 H 0.002039 9 C -0.008383 10 H 0.004364 11 H -0.005139 12 C -0.008330 13 H 0.004325 14 H -0.005094 15 H -0.004468 16 H -0.004508 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055499 2 C 0.064630 3 C 0.064740 4 C -0.055614 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.009158 10 H 0.000000 11 H 0.000000 12 C -0.009100 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1391 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= -0.0003 Z= 0.0067 Tot= 0.3941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6379 YY= -35.6284 ZZ= -36.6991 XY= -0.0009 XZ= 2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9828 YY= 2.0268 ZZ= 0.9560 XY= -0.0009 XZ= 2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6397 YYY= -0.0006 ZZZ= 0.1723 XYY= 1.1097 XXY= 0.0004 XXZ= -1.8771 XZZ= 1.1876 YZZ= 0.0009 YYZ= -1.1633 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1467 YYYY= -313.5816 ZZZZ= -102.6004 XXXY= 0.0011 XXXZ= 16.8106 YYYX= -0.0094 YYYZ= -0.0013 ZZZX= 2.7260 ZZZY= 0.0009 XXYY= -122.2751 XXZZ= -82.8124 YYZZ= -71.9593 XXYZ= -0.0016 YYXZ= 4.1433 ZZXY= 0.0019 N-N= 2.239858404952D+02 E-N=-9.900961015461D+02 KE= 2.321595148316D+02 Exact polarizability: 76.081 0.001 80.744 6.781 0.002 50.531 Approx polarizability: 130.604 0.010 137.833 12.359 0.005 74.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.4275 -6.1151 -0.0002 0.0008 0.0009 10.1579 Low frequencies --- 19.8306 135.8692 203.7103 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9379278 3.0823797 0.8391147 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -525.4272 135.8140 203.6974 Red. masses -- 8.2349 2.1673 3.9480 Frc consts -- 1.3395 0.0236 0.0965 IR Inten -- 5.8085 0.7251 0.9930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 0.10 -0.05 -0.06 2 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 0.22 -0.12 -0.11 3 6 0.36 0.12 -0.11 0.09 0.06 0.05 -0.22 -0.12 0.11 4 6 0.01 0.07 -0.02 0.02 -0.02 0.04 -0.10 -0.05 0.06 5 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 0.20 -0.04 -0.13 6 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 -0.20 -0.04 0.13 7 1 0.24 0.10 -0.06 0.10 0.06 0.13 -0.31 -0.13 0.15 8 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 0.31 -0.13 -0.15 9 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.12 10 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 0.04 0.02 -0.21 11 1 0.13 0.04 -0.02 -0.21 0.20 -0.29 -0.08 0.29 -0.18 12 6 -0.38 0.10 0.12 0.09 -0.05 0.16 -0.06 0.16 0.12 13 1 0.09 -0.05 -0.06 0.06 -0.29 0.35 -0.04 0.02 0.21 14 1 0.13 -0.04 -0.02 0.21 0.20 0.29 0.08 0.29 0.18 15 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 -0.06 -0.01 16 1 -0.18 -0.03 0.14 0.10 0.13 0.02 0.00 -0.06 0.01 4 5 6 A A A Frequencies -- 284.5460 377.1609 404.8384 Red. masses -- 2.7212 2.5727 2.8938 Frc consts -- 0.1298 0.2156 0.2794 IR Inten -- 0.3292 0.1096 2.3345 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 6 -0.05 -0.04 0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 3 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 4 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 6 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 7 1 -0.03 0.03 0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 8 1 -0.03 -0.03 0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 9 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 10 1 0.01 0.00 -0.14 -0.04 0.01 -0.02 0.31 -0.04 -0.06 11 1 -0.27 -0.01 -0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 12 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 13 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 14 1 -0.27 0.01 -0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 15 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 16 1 -0.14 0.14 0.15 0.01 -0.47 0.06 0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.6051 591.2740 624.3264 Red. masses -- 2.5104 2.0016 1.0936 Frc consts -- 0.3560 0.4123 0.2511 IR Inten -- 0.6277 0.0143 1.6100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 -0.11 0.11 -0.02 0.00 -0.01 2 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 -0.02 3 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 -0.02 4 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 -0.02 0.00 -0.01 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 -0.04 0.01 0.00 6 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 -0.04 -0.01 0.00 7 1 0.06 0.03 0.09 0.12 0.04 0.33 0.02 0.01 -0.06 8 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 0.02 -0.01 -0.06 9 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 10 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 0.44 -0.06 -0.24 11 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 0.06 0.07 12 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 13 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 0.44 0.06 -0.24 14 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 -0.06 0.07 15 1 0.31 0.09 -0.14 0.07 0.48 0.21 -0.02 0.03 0.00 16 1 -0.31 0.09 0.14 -0.08 0.47 -0.21 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.9307 782.5083 815.1887 Red. masses -- 1.2073 1.5035 1.1181 Frc consts -- 0.3455 0.5424 0.4378 IR Inten -- 24.2058 0.5077 0.1678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 2 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.02 3 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 4 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 6 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 7 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 8 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 10 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 11 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 13 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 14 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 15 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 16 1 -0.19 -0.11 0.14 -0.30 -0.13 0.18 -0.31 -0.15 0.19 13 14 15 A A A Frequencies -- 855.3995 910.3059 951.5939 Red. masses -- 1.0296 1.1532 1.3747 Frc consts -- 0.4439 0.5630 0.7334 IR Inten -- 0.2459 13.8456 17.0638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.06 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.03 -0.09 0.03 3 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.03 0.09 0.03 4 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.06 0.06 -0.03 5 1 0.00 -0.01 0.00 -0.03 0.03 0.05 -0.23 0.10 0.27 6 1 0.00 0.01 0.00 0.03 0.03 -0.05 -0.23 -0.10 0.27 7 1 -0.08 -0.01 0.03 -0.27 -0.04 0.16 -0.08 0.13 -0.42 8 1 -0.08 0.01 0.03 0.27 -0.04 -0.16 -0.08 -0.13 -0.42 9 6 0.01 -0.01 0.02 -0.07 -0.01 0.02 0.02 0.01 -0.01 10 1 -0.12 -0.43 -0.18 0.34 0.11 -0.14 -0.14 -0.04 0.05 11 1 0.08 0.43 -0.25 0.36 0.12 -0.11 -0.09 -0.04 0.03 12 6 0.01 0.01 0.02 0.07 -0.01 -0.02 0.02 -0.01 -0.01 13 1 -0.12 0.43 -0.18 -0.34 0.11 0.14 -0.14 0.04 0.05 14 1 0.08 -0.43 -0.25 -0.36 0.12 0.11 -0.09 0.04 0.03 15 1 -0.07 0.03 0.04 0.26 -0.05 -0.12 -0.04 0.28 0.18 16 1 -0.07 -0.03 0.04 -0.26 -0.05 0.12 -0.04 -0.28 0.18 16 17 18 A A A Frequencies -- 971.5293 984.5777 992.4394 Red. masses -- 1.2882 1.3162 1.1339 Frc consts -- 0.7164 0.7518 0.6580 IR Inten -- 0.1493 2.8200 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 0.01 2 6 -0.01 0.07 0.05 -0.06 0.00 0.04 -0.04 0.01 0.02 3 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 4 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 -0.01 5 1 -0.30 0.07 0.16 -0.25 0.04 0.19 0.12 0.01 -0.06 6 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 -0.11 0.01 0.06 7 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.15 -0.01 0.05 8 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 0.15 -0.01 -0.05 9 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.01 0.04 10 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 0.29 -0.05 -0.16 11 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 -0.53 0.00 0.11 12 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.01 -0.04 13 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 -0.29 -0.06 0.16 14 1 0.11 -0.04 -0.05 0.06 -0.07 -0.03 0.53 0.00 -0.11 15 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 0.19 -0.05 -0.08 16 1 -0.20 0.07 0.07 -0.21 -0.02 0.07 -0.18 -0.05 0.08 19 20 21 A A A Frequencies -- 1010.9988 1016.8449 1110.3655 Red. masses -- 1.1860 1.1254 1.6497 Frc consts -- 0.7142 0.6856 1.1983 IR Inten -- 27.8229 5.3386 1.4963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 2 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 3 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 4 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 5 1 -0.08 -0.07 0.01 0.39 -0.08 -0.31 0.16 0.55 0.04 6 1 -0.08 0.07 0.00 -0.39 -0.08 0.31 0.16 -0.55 0.04 7 1 -0.09 -0.06 0.19 0.01 0.03 -0.08 -0.15 -0.05 0.01 8 1 -0.09 0.06 0.19 -0.01 0.03 0.08 -0.15 0.05 0.02 9 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 10 1 -0.28 -0.09 0.11 -0.22 -0.03 0.10 -0.08 -0.04 0.03 11 1 -0.30 -0.13 0.10 0.13 -0.02 -0.03 -0.05 -0.04 0.02 12 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 13 1 -0.28 0.09 0.11 0.22 -0.02 -0.10 -0.08 0.04 0.03 14 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 -0.05 0.04 0.02 15 1 -0.45 -0.02 0.14 0.33 -0.11 -0.18 0.18 0.25 0.10 16 1 -0.45 0.02 0.13 -0.34 -0.11 0.18 0.18 -0.25 0.10 22 23 24 A A A Frequencies -- 1114.6275 1255.4966 1260.3745 Red. masses -- 1.5295 1.4108 1.7935 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4933 0.0411 0.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 2 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 3 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 4 6 -0.01 -0.08 -0.04 0.01 0.00 0.02 0.04 -0.04 0.04 5 1 -0.12 -0.32 -0.02 -0.06 -0.10 -0.05 0.09 0.26 0.15 6 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 7 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 8 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 9 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.01 10 1 0.01 0.01 0.00 -0.14 -0.46 -0.08 0.07 0.36 0.06 11 1 0.01 0.00 0.00 0.09 0.44 -0.14 0.00 0.37 -0.10 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.37 0.06 14 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.36 -0.10 15 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 16 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 25 26 27 A A A Frequencies -- 1281.3505 1326.8680 1454.9475 Red. masses -- 1.4709 1.5034 1.2177 Frc consts -- 1.4229 1.5595 1.5187 IR Inten -- 0.2765 1.5180 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 2 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 3 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 4 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 5 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 6 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 7 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 8 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 9 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 10 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 11 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 12 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 14 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.00 0.00 15 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 16 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4030 1514.4513 1567.8819 Red. masses -- 1.1082 1.6315 1.4335 Frc consts -- 1.4543 2.2047 2.0763 IR Inten -- 1.1752 6.8572 2.5581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 2 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 4 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 6 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 7 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.25 8 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 9 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 10 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 11 1 0.19 -0.40 0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 12 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 13 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 14 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 0.18 0.27 0.20 15 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 16 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 31 32 33 A A A Frequencies -- 1613.4518 1617.1954 3152.7179 Red. masses -- 2.4815 2.3645 1.0817 Frc consts -- 3.8061 3.6435 6.3345 IR Inten -- 1.3558 0.6246 4.0773 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 0.04 -0.11 -0.10 -0.10 -0.03 0.03 -0.04 2 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 -0.01 0.00 3 6 -0.06 0.08 -0.06 -0.10 0.10 -0.10 0.00 -0.01 0.00 4 6 0.06 -0.16 0.04 0.11 -0.10 0.11 0.03 0.03 0.04 5 1 -0.10 -0.15 -0.05 0.09 0.37 0.04 0.34 -0.32 0.49 6 1 -0.10 0.14 -0.05 -0.09 0.37 -0.04 -0.34 -0.31 -0.49 7 1 0.07 0.06 0.21 0.16 0.08 0.33 -0.01 0.19 0.02 8 1 0.08 -0.07 0.22 -0.16 0.08 -0.33 0.01 0.19 -0.02 9 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.21 0.23 0.02 0.00 0.00 0.02 -0.02 0.03 11 1 -0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 12 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 0.23 -0.01 0.00 0.01 -0.02 -0.02 -0.03 14 1 -0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 15 1 0.06 0.37 0.07 -0.05 -0.38 -0.03 0.02 -0.03 0.06 16 1 0.06 -0.36 0.07 0.06 -0.39 0.03 -0.02 -0.03 -0.06 34 35 36 A A A Frequencies -- 3162.2889 3163.2184 3170.5347 Red. masses -- 1.0533 1.0648 1.0616 Frc consts -- 6.2062 6.2773 6.2875 IR Inten -- 3.0458 23.4974 26.7599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 2 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 3 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 4 6 0.00 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 5 1 -0.05 0.05 -0.08 -0.19 0.18 -0.28 -0.08 0.07 -0.12 6 1 0.05 0.04 0.07 -0.20 -0.18 -0.28 0.09 0.08 0.12 7 1 -0.01 0.15 0.02 -0.02 0.47 0.06 -0.02 0.50 0.06 8 1 0.01 0.14 -0.02 -0.02 -0.47 0.06 0.02 0.51 -0.06 9 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 0.24 -0.27 0.41 0.03 -0.03 0.05 -0.08 0.09 -0.13 11 1 -0.05 -0.19 -0.34 -0.01 -0.02 -0.04 0.02 0.07 0.12 12 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 13 1 -0.24 -0.27 -0.41 0.04 0.04 0.07 0.08 0.09 0.13 14 1 0.05 -0.19 0.34 -0.01 0.03 -0.05 -0.02 0.07 -0.12 15 1 0.04 -0.05 0.12 -0.10 0.12 -0.29 0.12 -0.15 0.35 16 1 -0.05 -0.06 -0.13 -0.10 -0.12 -0.29 -0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4871 3177.4538 3239.1398 Red. masses -- 1.0667 1.0826 1.1144 Frc consts -- 6.3337 6.4398 6.8891 IR Inten -- 10.8221 7.1514 1.0718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 3 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 4 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 5 1 0.10 -0.09 0.15 0.27 -0.25 0.39 0.01 -0.01 0.02 6 1 0.10 0.09 0.15 0.27 0.26 0.39 -0.01 -0.01 -0.02 7 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 8 1 0.00 0.00 0.00 -0.01 -0.28 0.03 -0.01 -0.15 0.01 9 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 10 1 0.24 -0.26 0.40 -0.07 0.07 -0.11 0.17 -0.19 0.27 11 1 -0.05 -0.20 -0.36 0.01 0.06 0.10 0.06 0.27 0.46 12 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 13 1 0.24 0.26 0.40 -0.07 -0.07 -0.11 -0.17 -0.19 -0.27 14 1 -0.05 0.20 -0.35 0.01 -0.06 0.10 -0.06 0.27 -0.46 15 1 -0.02 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 16 1 -0.02 -0.02 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 40 41 42 A A A Frequencies -- 3244.7785 3247.2492 3263.4906 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9131 6.9214 7.0080 IR Inten -- 8.1648 15.9686 22.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 -0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 3 6 -0.01 -0.05 -0.05 0.01 0.05 0.04 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.03 0.05 0.03 -0.03 0.05 0.00 0.00 -0.01 6 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 7 1 -0.03 0.44 0.04 0.02 -0.37 -0.03 0.00 -0.05 0.00 8 1 -0.02 -0.41 0.04 -0.02 -0.40 0.04 0.00 0.05 0.00 9 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 0.07 10 1 -0.01 0.01 -0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 11 1 -0.01 -0.03 -0.06 -0.02 -0.10 -0.17 -0.06 -0.28 -0.47 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 13 1 -0.02 -0.02 -0.03 0.07 0.08 0.12 -0.19 -0.22 -0.31 14 1 -0.01 0.05 -0.08 0.02 -0.10 0.16 -0.06 0.28 -0.48 15 1 0.16 -0.18 0.47 0.17 -0.19 0.48 -0.02 0.02 -0.06 16 1 0.18 0.19 0.50 -0.16 -0.18 -0.45 -0.02 -0.02 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.77989 521.85623 800.10843 X 0.99977 -0.00004 0.02153 Y 0.00004 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16597 0.10825 Rotational constants (GHZ): 4.34062 3.45831 2.25562 1 imaginary frequencies ignored. Zero-point vibrational energy 369080.0 (Joules/Mol) 88.21223 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.41 293.07 409.40 542.65 582.47 (Kelvin) 705.87 850.71 898.27 1002.73 1125.85 1172.87 1230.73 1309.73 1369.13 1397.81 1416.59 1427.90 1454.60 1463.01 1597.57 1603.70 1806.38 1813.40 1843.58 1909.06 2093.34 2147.23 2178.95 2255.83 2321.39 2326.78 4536.05 4549.82 4551.16 4561.69 4567.37 4571.64 4660.39 4668.51 4672.06 4695.43 Zero-point correction= 0.140575 (Hartree/Particle) Thermal correction to Energy= 0.146992 Thermal correction to Enthalpy= 0.147936 Thermal correction to Gibbs Free Energy= 0.111009 Sum of electronic and zero-point Energies= -234.403321 Sum of electronic and thermal Energies= -234.396904 Sum of electronic and thermal Enthalpies= -234.395960 Sum of electronic and thermal Free Energies= -234.432888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.239 24.802 77.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.840 11.937 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.870183D-51 -51.060389 -117.570891 Total V=0 0.397691D+14 13.599546 31.314112 Vib (Bot) 0.199611D-63 -63.699815 -146.674243 Vib (Bot) 1 0.149883D+01 0.175752 0.404684 Vib (Bot) 2 0.977486D+00 -0.009890 -0.022772 Vib (Bot) 3 0.674049D+00 -0.171309 -0.394453 Vib (Bot) 4 0.480335D+00 -0.318456 -0.733271 Vib (Bot) 5 0.438701D+00 -0.357832 -0.823938 Vib (Bot) 6 0.337784D+00 -0.471361 -1.085349 Vib (Bot) 7 0.254803D+00 -0.593796 -1.367265 Vib (V=0) 0.912264D+01 0.960121 2.210760 Vib (V=0) 1 0.208003D+01 0.318069 0.732381 Vib (V=0) 2 0.159794D+01 0.203561 0.468717 Vib (V=0) 3 0.133925D+01 0.126862 0.292110 Vib (V=0) 4 0.119334D+01 0.076765 0.176757 Vib (V=0) 5 0.116518D+01 0.066391 0.152872 Vib (V=0) 6 0.110341D+01 0.042735 0.098401 Vib (V=0) 7 0.106118D+01 0.025790 0.059383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149152D+06 5.173628 11.912719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033529 0.000071438 0.000030273 2 6 0.000001648 -0.000047899 -0.000052118 3 6 0.000043704 0.000011130 0.000026300 4 6 -0.000017522 -0.000010742 -0.000024397 5 1 0.000001616 -0.000022861 0.000002697 6 1 -0.000002796 0.000019833 -0.000002981 7 1 0.000011234 -0.000021158 0.000001418 8 1 0.000025623 0.000015455 -0.000001273 9 6 -0.000047832 -0.000005625 -0.000032639 10 1 0.000022638 -0.000002420 0.000001495 11 1 0.000019614 -0.000004849 0.000015289 12 6 -0.000030774 -0.000019115 0.000040406 13 1 0.000007418 0.000020246 -0.000013041 14 1 0.000008484 0.000007250 0.000005754 15 1 -0.000005153 -0.000004375 0.000009288 16 1 -0.000004372 -0.000006308 -0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071438 RMS 0.000023644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062104 RMS 0.000017418 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02324 0.00301 0.01584 0.01628 0.01844 Eigenvalues --- 0.01878 0.01907 0.01986 0.02101 0.02159 Eigenvalues --- 0.02205 0.02455 0.02571 0.03214 0.08546 Eigenvalues --- 0.08636 0.10382 0.10631 0.10935 0.11087 Eigenvalues --- 0.11381 0.11737 0.13598 0.14582 0.15495 Eigenvalues --- 0.17036 0.19327 0.22513 0.34568 0.34917 Eigenvalues --- 0.35307 0.35479 0.35850 0.35893 0.36590 Eigenvalues --- 0.36812 0.37011 0.39733 0.41713 0.49064 Eigenvalues --- 0.51998 0.523731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R5 D14 D15 R16 1 0.43281 0.43262 0.29520 -0.29507 0.27563 R17 D11 D2 D12 D4 1 0.27558 -0.18071 0.18065 -0.17663 0.17659 Angle between quadratic step and forces= 74.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035584 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61373 -0.00003 0.00000 -0.00014 -0.00014 2.61359 R2 2.65901 0.00002 0.00000 0.00019 0.00019 2.65920 R3 2.05812 -0.00001 0.00000 -0.00004 -0.00004 2.05809 R4 2.05467 0.00002 0.00000 0.00004 0.00004 2.05471 R5 4.29398 0.00001 0.00000 0.00007 0.00007 4.29405 R6 4.78488 0.00000 0.00000 -0.00020 -0.00020 4.78468 R7 4.79978 0.00000 0.00000 -0.00012 -0.00012 4.79966 R8 2.04850 0.00001 0.00000 0.00002 0.00002 2.04852 R9 2.61361 0.00006 0.00000 -0.00002 -0.00002 2.61358 R10 2.05466 0.00003 0.00000 0.00005 0.00005 2.05471 R11 4.29297 -0.00001 0.00000 0.00109 0.00109 4.29406 R12 4.78347 0.00002 0.00000 0.00123 0.00123 4.78470 R13 4.79885 0.00001 0.00000 0.00082 0.00082 4.79966 R14 2.04855 0.00000 0.00000 -0.00004 -0.00004 2.04852 R15 2.05810 -0.00001 0.00000 -0.00001 -0.00001 2.05809 R16 5.20222 -0.00002 0.00000 0.00083 0.00083 5.20305 R17 5.20378 -0.00001 0.00000 -0.00074 -0.00074 5.20304 R18 2.05273 0.00001 0.00000 0.00005 0.00005 2.05278 R19 2.04886 -0.00002 0.00000 -0.00004 -0.00004 2.04882 R20 2.61924 0.00000 0.00000 -0.00014 -0.00014 2.61911 R21 4.58207 -0.00001 0.00000 0.00025 0.00025 4.58232 R22 2.05277 0.00001 0.00000 0.00001 0.00001 2.05278 R23 2.04882 0.00000 0.00000 0.00001 0.00001 2.04882 R24 4.58243 -0.00002 0.00000 -0.00011 -0.00011 4.58232 A1 2.12996 -0.00003 0.00000 -0.00010 -0.00010 2.12987 A2 2.07093 0.00004 0.00000 0.00022 0.00022 2.07115 A3 2.05815 -0.00001 0.00000 -0.00022 -0.00022 2.05793 A4 2.09460 0.00002 0.00000 0.00025 0.00025 2.09485 A5 2.10603 -0.00002 0.00000 -0.00011 -0.00011 2.10592 A6 1.99820 0.00000 0.00000 -0.00004 -0.00004 1.99816 A7 2.09473 0.00000 0.00000 0.00012 0.00012 2.09485 A8 2.10588 -0.00001 0.00000 0.00004 0.00004 2.10592 A9 1.99814 -0.00001 0.00000 0.00002 0.00002 1.99816 A10 2.12973 0.00000 0.00000 0.00014 0.00014 2.12987 A11 2.05817 -0.00002 0.00000 -0.00024 -0.00024 2.05793 A12 2.07103 0.00002 0.00000 0.00011 0.00011 2.07115 A13 2.01004 -0.00001 0.00000 -0.00009 -0.00009 2.00995 A14 2.09422 -0.00001 0.00000 -0.00006 -0.00006 2.09416 A15 2.09510 0.00002 0.00000 0.00020 0.00020 2.09531 A16 2.09396 0.00002 0.00000 0.00020 0.00020 2.09416 A17 2.09528 0.00000 0.00000 0.00003 0.00003 2.09531 A18 2.01016 -0.00002 0.00000 -0.00021 -0.00021 2.00995 D1 3.01658 -0.00002 0.00000 -0.00054 -0.00054 3.01604 D2 -0.57826 -0.00003 0.00000 -0.00029 -0.00029 -0.57854 D3 0.11428 0.00000 0.00000 -0.00003 -0.00003 0.11424 D4 2.80262 -0.00001 0.00000 0.00022 0.00022 2.80285 D5 -0.00034 0.00001 0.00000 0.00034 0.00034 0.00000 D6 -2.90382 0.00001 0.00000 0.00029 0.00029 -2.90353 D7 2.90363 -0.00001 0.00000 -0.00010 -0.00010 2.90353 D8 0.00016 -0.00001 0.00000 -0.00016 -0.00016 0.00000 D9 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D10 -0.11437 -0.00001 0.00000 0.00013 0.00013 -0.11424 D11 0.57888 0.00002 0.00000 -0.00034 -0.00034 0.57854 D12 -2.80252 0.00001 0.00000 -0.00033 -0.00033 -2.80285 D13 -0.00026 0.00001 0.00000 0.00026 0.00026 0.00001 D14 2.69257 -0.00001 0.00000 0.00024 0.00024 2.69281 D15 -2.69295 0.00001 0.00000 0.00014 0.00014 -2.69280 D16 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-4.530665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4071 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0873 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2723 -DE/DX = 0.0 ! ! R6 R(2,13) 2.532 -DE/DX = 0.0 ! ! R7 R(2,14) 2.5399 -DE/DX = 0.0 ! ! R8 R(2,15) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3831 -DE/DX = 0.0001 ! ! R10 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,9) 2.2717 -DE/DX = 0.0 ! ! R12 R(3,10) 2.5313 -DE/DX = 0.0 ! ! R13 R(3,11) 2.5394 -DE/DX = 0.0 ! ! R14 R(3,16) 1.084 -DE/DX = 0.0 ! ! R15 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R16 R(7,9) 2.7529 -DE/DX = 0.0 ! ! R17 R(8,12) 2.7537 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0863 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0842 -DE/DX = 0.0 ! ! R20 R(9,12) 1.386 -DE/DX = 0.0 ! ! R21 R(9,16) 2.4247 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R23 R(12,14) 1.0842 -DE/DX = 0.0 ! ! R24 R(12,15) 2.4249 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.038 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6555 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9231 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0117 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.6668 -DE/DX = 0.0 ! ! A6 A(8,2,15) 114.4882 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.0192 -DE/DX = 0.0 ! ! A8 A(4,3,16) 120.658 -DE/DX = 0.0 ! ! A9 A(7,3,16) 114.4853 -DE/DX = 0.0 ! ! A10 A(1,4,3) 122.0246 -DE/DX = 0.0 ! ! A11 A(1,4,6) 117.9244 -DE/DX = 0.0 ! ! A12 A(3,4,6) 118.6615 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.1668 -DE/DX = 0.0 ! ! A14 A(10,9,12) 119.9899 -DE/DX = 0.0 ! ! A15 A(11,9,12) 120.0406 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.9751 -DE/DX = 0.0 ! ! A17 A(9,12,14) 120.0506 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.1739 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 172.8373 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -33.1318 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 6.5475 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) 160.5785 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0195 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -166.3766 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 166.366 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 0.009 -DE/DX = 0.0 ! ! D9 D(7,3,4,1) -172.8132 -DE/DX = 0.0 ! ! D10 D(7,3,4,6) -6.5529 -DE/DX = 0.0 ! ! D11 D(16,3,4,1) 33.1672 -DE/DX = 0.0 ! ! D12 D(16,3,4,6) -160.5724 -DE/DX = 0.0 ! ! D13 D(10,9,12,13) -0.0147 -DE/DX = 0.0 ! ! D14 D(10,9,12,14) 154.2728 -DE/DX = 0.0 ! ! D15 D(11,9,12,13) -154.2944 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 5 minutes 48.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 14:53:11 2009.