Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51281/Gau-9415.inp -scrdir=/home/scan-user-1/run/51281/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 9416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 9-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.405825.cx1b/rwf -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72765 -0.36626 0.19703 H -3.33776 -1.23915 0.33147 H -3.16694 0.57074 0.48724 C -1.51066 -0.43859 -0.29958 C -0.59768 0.74756 -0.49745 H -1.11015 -1.39534 -0.58469 C 0.59766 0.74767 0.49745 H -0.20062 0.74285 -1.50742 H -1.16239 1.66401 -0.36465 H 1.16234 1.66411 0.36453 H 0.20062 0.74302 1.50742 C 1.5107 -0.43848 0.29968 C 2.72763 -0.3663 -0.19714 H 1.11026 -1.39519 0.58509 H 3.33766 -1.23927 -0.3314 H 3.167 0.57059 -0.48755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0748 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.5099 estimate D2E/DX2 ! ! R5 R(4,6) 1.0757 estimate D2E/DX2 ! ! R6 R(5,7) 1.5552 estimate D2E/DX2 ! ! R7 R(5,8) 1.0852 estimate D2E/DX2 ! ! R8 R(5,9) 1.0846 estimate D2E/DX2 ! ! R9 R(7,10) 1.0846 estimate D2E/DX2 ! ! R10 R(7,11) 1.0852 estimate D2E/DX2 ! ! R11 R(7,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.3164 estimate D2E/DX2 ! ! R13 R(12,14) 1.0757 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2834 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8717 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8446 estimate D2E/DX2 ! ! A4 A(1,4,5) 124.4226 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.5435 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0318 estimate D2E/DX2 ! ! A7 A(4,5,7) 112.3945 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.8643 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.446 estimate D2E/DX2 ! ! A10 A(7,5,8) 108.3093 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.7712 estimate D2E/DX2 ! ! A12 A(8,5,9) 107.9456 estimate D2E/DX2 ! ! A13 A(5,7,10) 108.7727 estimate D2E/DX2 ! ! A14 A(5,7,11) 108.3096 estimate D2E/DX2 ! ! A15 A(5,7,12) 112.3917 estimate D2E/DX2 ! ! A16 A(10,7,11) 107.9479 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4454 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.8637 estimate D2E/DX2 ! ! A19 A(7,12,13) 124.428 estimate D2E/DX2 ! ! A20 A(7,12,14) 116.0299 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.54 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8682 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8486 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2828 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.2181 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2347 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 1.0012 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.546 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 109.4418 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -129.8852 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -11.527 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -70.0284 estimate D2E/DX2 ! ! D9 D(6,4,5,8) 50.6446 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 169.0028 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -174.9991 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -57.9152 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 63.6469 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 63.4366 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -179.4795 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -57.9174 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -53.6436 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 63.4403 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -174.9976 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 109.4321 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -70.0394 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -11.5365 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 168.9921 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -129.8967 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 50.6319 estimate D2E/DX2 ! ! D26 D(7,12,13,15) -179.2201 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 1.0085 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.2339 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5374 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727654 -0.366258 0.197034 2 1 0 -3.337763 -1.239149 0.331475 3 1 0 -3.166935 0.570737 0.487242 4 6 0 -1.510662 -0.438590 -0.299579 5 6 0 -0.597679 0.747562 -0.497451 6 1 0 -1.110147 -1.395342 -0.584695 7 6 0 0.597664 0.747670 0.497449 8 1 0 -0.200621 0.742849 -1.507422 9 1 0 -1.162391 1.664008 -0.364648 10 1 0 1.162341 1.664111 0.364526 11 1 0 0.200616 0.743024 1.507419 12 6 0 1.510697 -0.438479 0.299679 13 6 0 2.727631 -0.366299 -0.197137 14 1 0 1.110257 -1.395189 0.585092 15 1 0 3.337663 -1.239273 -0.331400 16 1 0 3.167000 0.570592 -0.487553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073427 0.000000 3 H 1.074778 1.824591 0.000000 4 C 1.316406 2.092229 2.093100 0.000000 5 C 2.501939 3.484566 2.757166 1.509851 0.000000 6 H 2.070373 2.413719 3.040542 1.075675 2.205056 7 C 3.519777 4.411642 3.768769 2.547059 1.555208 8 H 3.243637 4.141439 3.578732 2.137964 1.085227 9 H 2.624408 3.693935 2.437038 2.132239 1.084624 10 H 4.391186 5.355460 4.466896 3.465160 2.163501 11 H 3.394463 4.222793 3.522903 2.754982 2.157962 12 C 4.240209 4.914229 4.788939 3.080214 2.547029 13 C 5.469507 6.150634 6.007689 4.240147 3.519739 14 H 3.992349 4.457976 4.708377 2.926934 2.946239 15 H 6.150567 6.708257 6.801184 4.914098 4.411576 16 H 6.007769 6.801317 6.408507 4.788978 3.768849 6 7 8 9 10 6 H 0.000000 7 C 2.946210 0.000000 8 H 2.500104 2.157960 0.000000 9 H 3.067698 2.163488 1.754841 0.000000 10 H 3.927527 1.084616 2.492104 2.436406 0.000000 11 H 3.266137 1.085223 3.041424 2.492114 1.754856 12 C 2.926862 1.509864 2.754952 3.465137 2.132238 13 C 3.992201 2.502026 3.394366 4.391181 2.624531 14 H 2.509700 2.205058 3.266225 3.927546 3.067683 15 H 4.457749 3.484613 4.222711 5.355430 3.694046 16 H 4.708324 2.757367 3.522880 4.467022 2.437310 11 12 13 14 15 11 H 0.000000 12 C 2.137966 0.000000 13 C 3.243750 1.316421 0.000000 14 H 2.500018 1.075690 2.070361 0.000000 15 H 4.141476 2.092209 1.073429 2.413629 0.000000 16 H 3.578978 2.093155 1.074779 3.040568 1.824587 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 -2.727654 -0.366258 0.197034 2 1 0 -3.337763 -1.239149 0.331475 3 1 0 -3.166935 0.570737 0.487242 4 6 0 -1.510662 -0.438590 -0.299579 5 6 0 -0.597679 0.747562 -0.497451 6 1 0 -1.110147 -1.395342 -0.584695 7 6 0 0.597664 0.747670 0.497449 8 1 0 -0.200621 0.742849 -1.507422 9 1 0 -1.162391 1.664008 -0.364648 10 1 0 1.162341 1.664111 0.364526 11 1 0 0.200616 0.743024 1.507419 12 6 0 1.510697 -0.438479 0.299679 13 6 0 2.727631 -0.366299 -0.197137 14 1 0 1.110257 -1.395189 0.585092 15 1 0 3.337663 -1.239273 -0.331400 16 1 0 3.167000 0.570592 -0.487553 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9377831 1.6562771 1.5526103 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 216.4674666540 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608253324 A.U. after 14 cycles Convg = 0.1370D-08 -V/T = 2.0091 ********************************************************************** 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 -- -10.18329 -10.18311 -10.18180 -10.18180 -10.17061 Alpha occ. eigenvalues -- -10.17061 -0.81064 -0.76940 -0.71199 -0.63179 Alpha occ. eigenvalues -- -0.56878 -0.53712 -0.47879 -0.46147 -0.44057 Alpha occ. eigenvalues -- -0.39996 -0.39830 -0.38460 -0.36198 -0.33344 Alpha occ. eigenvalues -- -0.32288 -0.26279 -0.24739 Alpha virt. eigenvalues -- 0.02394 0.02819 0.11558 0.12021 0.13805 Alpha virt. eigenvalues -- 0.14667 0.15752 0.16826 0.18159 0.19545 Alpha virt. eigenvalues -- 0.19830 0.20675 0.25148 0.28998 0.31246 Alpha virt. eigenvalues -- 0.36735 0.38520 0.48123 0.50885 0.52969 Alpha virt. eigenvalues -- 0.53606 0.56924 0.57688 0.59884 0.63544 Alpha virt. eigenvalues -- 0.64275 0.64349 0.66750 0.69960 0.70070 Alpha virt. eigenvalues -- 0.76335 0.76849 0.80660 0.85219 0.85871 Alpha virt. eigenvalues -- 0.86381 0.89380 0.91358 0.92706 0.93563 Alpha virt. eigenvalues -- 0.95226 0.96852 0.96993 0.99782 1.11185 Alpha virt. eigenvalues -- 1.13034 1.18789 1.23491 1.30110 1.36756 Alpha virt. eigenvalues -- 1.44257 1.48160 1.51396 1.57662 1.61317 Alpha virt. eigenvalues -- 1.69475 1.76548 1.81315 1.82443 1.88813 Alpha virt. eigenvalues -- 1.89480 1.94906 2.01694 2.02205 2.06162 Alpha virt. eigenvalues -- 2.10035 2.16271 2.22632 2.25122 2.25746 Alpha virt. eigenvalues -- 2.36649 2.40334 2.43059 2.46057 2.53214 Alpha virt. eigenvalues -- 2.57720 2.65207 2.78348 2.80379 2.88237 Alpha virt. eigenvalues -- 2.91379 4.11111 4.14591 4.18670 4.34467 Alpha virt. eigenvalues -- 4.43657 4.50556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.993856 0.367412 0.369993 0.697556 -0.035973 -0.049126 2 H 0.367412 0.570685 -0.045783 -0.026073 0.005445 -0.008838 3 H 0.369993 -0.045783 0.575850 -0.035499 -0.013101 0.006577 4 C 0.697556 -0.026073 -0.035499 4.760791 0.400289 0.369492 5 C -0.035973 0.005445 -0.013101 0.400289 5.050140 -0.056790 6 H -0.049126 -0.008838 0.006577 0.369492 -0.056790 0.603793 7 C -0.003034 -0.000121 0.000188 -0.048853 0.354055 -0.002818 8 H 0.002252 -0.000229 0.000169 -0.033147 0.363810 -0.002547 9 H -0.007459 0.000064 0.007186 -0.038865 0.362417 0.005552 10 H 0.000025 0.000004 -0.000033 0.005121 -0.030900 -0.000101 11 H 0.002607 -0.000080 0.000162 -0.002339 -0.042873 0.000112 12 C 0.000002 0.000005 0.000032 -0.005393 -0.048858 0.004657 13 C -0.000003 0.000000 0.000000 0.000002 -0.003034 0.000329 14 H 0.000329 0.000002 0.000000 0.004656 -0.002817 0.001195 15 H 0.000000 0.000000 0.000000 0.000005 -0.000121 0.000002 16 H 0.000000 0.000000 0.000000 0.000032 0.000188 0.000000 7 8 9 10 11 12 1 C -0.003034 0.002252 -0.007459 0.000025 0.002607 0.000002 2 H -0.000121 -0.000229 0.000064 0.000004 -0.000080 0.000005 3 H 0.000188 0.000169 0.007186 -0.000033 0.000162 0.000032 4 C -0.048853 -0.033147 -0.038865 0.005121 -0.002339 -0.005393 5 C 0.354055 0.363810 0.362417 -0.030900 -0.042873 -0.048858 6 H -0.002818 -0.002547 0.005552 -0.000101 0.000112 0.004657 7 C 5.050133 -0.042874 -0.030903 0.362418 0.363811 0.400287 8 H -0.042874 0.593642 -0.034148 -0.002527 0.006360 -0.002340 9 H -0.030903 -0.034148 0.598156 -0.003531 -0.002527 0.005121 10 H 0.362418 -0.002527 -0.003531 0.598148 -0.034147 -0.038863 11 H 0.363811 0.006360 -0.002527 -0.034147 0.593638 -0.033145 12 C 0.400287 -0.002340 0.005121 -0.038863 -0.033145 4.760817 13 C -0.035978 0.002607 0.000025 -0.007458 0.002254 0.697551 14 H -0.056789 0.000112 -0.000101 0.005552 -0.002549 0.369490 15 H 0.005445 -0.000080 0.000004 0.000064 -0.000229 -0.026070 16 H -0.013096 0.000162 -0.000033 0.007183 0.000169 -0.035499 13 14 15 16 1 C -0.000003 0.000329 0.000000 0.000000 2 H 0.000000 0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000002 0.004656 0.000005 0.000032 5 C -0.003034 -0.002817 -0.000121 0.000188 6 H 0.000329 0.001195 0.000002 0.000000 7 C -0.035978 -0.056789 0.005445 -0.013096 8 H 0.002607 0.000112 -0.000080 0.000162 9 H 0.000025 -0.000101 0.000004 -0.000033 10 H -0.007458 0.005552 0.000064 0.007183 11 H 0.002254 -0.002549 -0.000229 0.000169 12 C 0.697551 0.369490 -0.026070 -0.035499 13 C 4.993858 -0.049124 0.367411 0.369995 14 H -0.049124 0.603802 -0.008840 0.006577 15 H 0.367411 -0.008840 0.570686 -0.045784 16 H 0.369995 0.006577 -0.045784 0.575847 Mulliken atomic charges: 1 1 C -0.338438 2 H 0.137507 3 H 0.134258 4 C -0.047775 5 C -0.301877 6 H 0.128511 7 C -0.301871 8 H 0.148779 9 H 0.139040 10 H 0.139044 11 H 0.148778 12 C -0.047793 13 C -0.338435 14 H 0.128507 15 H 0.137507 16 H 0.134259 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066673 4 C 0.080736 5 C -0.014058 7 C -0.014049 12 C 0.080714 13 C -0.066669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 813.7756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1219 Z= 0.0001 Tot= 0.1219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3044 YY= -35.9377 ZZ= -39.8547 XY= -0.0001 XZ= -1.6406 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2722 YY= 2.0946 ZZ= -1.8224 XY= -0.0001 XZ= -1.6406 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -1.5333 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.4781 XXZ= -0.0003 XZZ= 0.0005 YZZ= 1.0490 YYZ= 0.0004 XYZ= -0.7125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.8409 YYYY= -150.3752 ZZZZ= -91.0567 XXXY= -0.0002 XXXZ= -26.3905 YYYX= -0.0004 YYYZ= -0.0010 ZZZX= -0.6514 ZZZY= -0.0004 XXYY= -156.7837 XXZZ= -174.3545 YYZZ= -42.3865 XXYZ= -0.0030 YYXZ= -1.2438 ZZXY= 0.0001 N-N= 2.164674666540D+02 E-N=-9.751423407443D+02 KE= 2.325033026568D+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 -0.011010847 -0.000811279 0.004119630 2 1 -0.005848623 -0.008047291 0.001451753 3 1 -0.004074431 0.008765799 0.002615380 4 6 0.015799103 0.010870949 -0.007235948 5 6 0.000352123 -0.009071837 0.010347181 6 1 0.003660791 -0.009425389 -0.002406812 7 6 -0.000342596 -0.009090888 -0.010354030 8 1 0.002939171 0.000717710 -0.007972792 9 1 -0.004288007 0.007005374 0.000572555 10 1 0.004287055 0.007011649 -0.000573712 11 1 -0.002938187 0.000720437 0.007974832 12 6 -0.015789830 0.010863804 0.007237926 13 6 0.010996205 -0.000811715 -0.004106061 14 1 -0.003658730 -0.009416628 0.002403852 15 1 0.005848107 -0.008046427 -0.001452940 16 1 0.004068697 0.008765731 -0.002620814 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799103 RMS 0.007065622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022436123 RMS 0.005369531 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00635 0.00636 0.01699 0.01699 Eigenvalues --- 0.03194 0.03194 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09235 Eigenvalues --- 0.12776 0.12777 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27213 0.31364 0.31365 Eigenvalues --- 0.35370 0.35371 0.35441 0.35442 0.36520 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62831 0.62835 RFO step: Lambda=-4.38609427D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02983369 RMS(Int)= 0.00017697 Iteration 2 RMS(Cart)= 0.00033012 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.01005 0.00000 0.02699 0.02699 2.05547 R2 2.03104 0.01001 0.00000 0.02701 0.02701 2.05805 R3 2.48765 0.02244 0.00000 0.03546 0.03546 2.52311 R4 2.85320 -0.00036 0.00000 -0.00114 -0.00114 2.85206 R5 2.03273 0.01038 0.00000 0.02810 0.02810 2.06083 R6 2.93892 0.00095 0.00000 0.00342 0.00342 2.94234 R7 2.05078 0.00849 0.00000 0.02372 0.02372 2.07450 R8 2.04964 0.00822 0.00000 0.02291 0.02291 2.07256 R9 2.04963 0.00823 0.00000 0.02293 0.02293 2.07255 R10 2.05077 0.00849 0.00000 0.02372 0.02372 2.07449 R11 2.85323 -0.00037 0.00000 -0.00116 -0.00116 2.85207 R12 2.48768 0.02241 0.00000 0.03543 0.03543 2.52310 R13 2.03276 0.01037 0.00000 0.02807 0.02807 2.06083 R14 2.02849 0.01005 0.00000 0.02699 0.02699 2.05547 R15 2.03104 0.01001 0.00000 0.02701 0.02701 2.05805 A1 2.02953 -0.00013 0.00000 -0.00076 -0.00076 2.02877 A2 2.12706 0.00037 0.00000 0.00223 0.00223 2.12929 A3 2.12659 -0.00024 0.00000 -0.00146 -0.00146 2.12513 A4 2.17158 0.00161 0.00000 0.00717 0.00717 2.17875 A5 2.08643 -0.00116 0.00000 -0.00578 -0.00578 2.08064 A6 2.02514 -0.00045 0.00000 -0.00141 -0.00141 2.02373 A7 1.96165 0.00400 0.00000 0.02056 0.02052 1.98217 A8 1.91749 -0.00098 0.00000 -0.00271 -0.00272 1.91477 A9 1.91019 -0.00123 0.00000 -0.00326 -0.00332 1.90687 A10 1.89035 -0.00127 0.00000 -0.00573 -0.00576 1.88460 A11 1.89842 -0.00081 0.00000 -0.00123 -0.00128 1.89713 A12 1.88401 0.00016 0.00000 -0.00873 -0.00877 1.87524 A13 1.89844 -0.00082 0.00000 -0.00126 -0.00131 1.89713 A14 1.89036 -0.00127 0.00000 -0.00573 -0.00576 1.88460 A15 1.96161 0.00401 0.00000 0.02059 0.02055 1.98216 A16 1.88405 0.00016 0.00000 -0.00876 -0.00879 1.87525 A17 1.91018 -0.00123 0.00000 -0.00324 -0.00330 1.90688 A18 1.91748 -0.00098 0.00000 -0.00272 -0.00272 1.91476 A19 2.17168 0.00159 0.00000 0.00710 0.00710 2.17877 A20 2.02510 -0.00044 0.00000 -0.00138 -0.00138 2.02372 A21 2.08637 -0.00116 0.00000 -0.00574 -0.00574 2.08062 A22 2.12700 0.00037 0.00000 0.00227 0.00227 2.12927 A23 2.12666 -0.00025 0.00000 -0.00151 -0.00151 2.12515 A24 2.02952 -0.00012 0.00000 -0.00075 -0.00075 2.02877 D1 -3.12795 0.00013 0.00000 0.00425 0.00425 -3.12370 D2 0.00410 0.00007 0.00000 0.00111 0.00111 0.00521 D3 0.01747 0.00010 0.00000 0.00345 0.00344 0.02092 D4 -3.13367 0.00004 0.00000 0.00030 0.00030 -3.13337 D5 1.91012 0.00026 0.00000 0.01530 0.01529 1.92541 D6 -2.26692 0.00063 0.00000 0.01979 0.01979 -2.24713 D7 -0.20118 -0.00050 0.00000 0.00557 0.00557 -0.19562 D8 -1.22223 0.00032 0.00000 0.01837 0.01836 -1.20386 D9 0.88392 0.00070 0.00000 0.02286 0.02287 0.90678 D10 2.94965 -0.00043 0.00000 0.00864 0.00864 2.95830 D11 -3.05431 0.00040 0.00000 -0.00471 -0.00472 -3.05903 D12 -1.01081 -0.00056 0.00000 -0.01897 -0.01898 -1.02979 D13 1.11085 -0.00009 0.00000 -0.01312 -0.01315 1.09770 D14 1.10718 -0.00007 0.00000 -0.01055 -0.01053 1.09664 D15 -3.13251 -0.00102 0.00000 -0.02481 -0.02479 3.12589 D16 -1.01085 -0.00056 0.00000 -0.01895 -0.01896 -1.02981 D17 -0.93626 0.00089 0.00000 0.00367 0.00368 -0.93258 D18 1.10724 -0.00007 0.00000 -0.01059 -0.01058 1.09666 D19 -3.05428 0.00040 0.00000 -0.00474 -0.00475 -3.05903 D20 1.90995 0.00026 0.00000 0.01529 0.01529 1.92524 D21 -1.22242 0.00032 0.00000 0.01842 0.01842 -1.20400 D22 -0.20135 -0.00050 0.00000 0.00557 0.00557 -0.19578 D23 2.94947 -0.00043 0.00000 0.00869 0.00870 2.95817 D24 -2.26712 0.00063 0.00000 0.01981 0.01981 -2.24731 D25 0.88369 0.00070 0.00000 0.02294 0.02294 0.90664 D26 -3.12798 0.00013 0.00000 0.00434 0.00433 -3.12365 D27 0.01760 0.00010 0.00000 0.00334 0.00334 0.02094 D28 0.00408 0.00007 0.00000 0.00113 0.00113 0.00522 D29 -3.13352 0.00003 0.00000 0.00014 0.00014 -3.13338 Item Value Threshold Converged? Maximum Force 0.022436 0.000450 NO RMS Force 0.005370 0.000300 NO Maximum Displacement 0.092850 0.001800 NO RMS Displacement 0.029878 0.001200 NO Predicted change in Energy=-2.227229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766758 -0.366933 0.194693 2 1 0 -3.386875 -1.251247 0.323350 3 1 0 -3.212681 0.581234 0.491695 4 6 0 -1.529483 -0.436613 -0.302273 5 6 0 -0.607086 0.743540 -0.487352 6 1 0 -1.126810 -1.407326 -0.593571 7 6 0 0.607111 0.743621 0.487343 8 1 0 -0.217702 0.751680 -1.513718 9 1 0 -1.173648 1.671503 -0.343300 10 1 0 1.173650 1.671576 0.343157 11 1 0 0.217736 0.751878 1.513710 12 6 0 1.529520 -0.436544 0.302412 13 6 0 2.766722 -0.366975 -0.194747 14 1 0 1.126906 -1.407206 0.593969 15 1 0 3.386797 -1.251333 -0.323305 16 1 0 3.212619 0.581115 -0.492032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087709 0.000000 3 H 1.089072 1.848424 0.000000 4 C 1.335170 2.122484 2.121215 0.000000 5 C 2.522403 3.516197 2.788190 1.509248 0.000000 6 H 2.095998 2.443972 3.079453 1.090543 2.215314 7 C 3.563982 4.467473 3.823245 2.565439 1.557018 8 H 3.266137 4.174949 3.608412 2.144856 1.097777 9 H 2.642472 3.726294 2.458366 2.138330 1.096750 10 H 4.438962 5.416796 4.522258 3.488262 2.173021 11 H 3.449457 4.292167 3.583490 2.786231 2.164406 12 C 4.298192 4.983485 4.853882 3.118196 2.565426 13 C 5.547167 6.238359 6.092911 4.298114 3.563908 14 H 4.049964 4.524575 4.774554 2.966766 2.966764 15 H 6.238327 6.804469 6.897510 4.983375 4.467385 16 H 6.092892 6.897516 6.500170 4.853794 3.823160 6 7 8 9 10 6 H 0.000000 7 C 2.966720 0.000000 8 H 2.516834 2.164400 0.000000 9 H 3.089339 2.173025 1.769120 0.000000 10 H 3.955909 1.096749 2.496008 2.445615 0.000000 11 H 3.303120 1.097775 3.058583 2.496026 1.769127 12 C 2.966697 1.509248 2.786214 3.488256 2.138334 13 C 4.049812 2.522417 3.449327 4.438916 2.642519 14 H 2.547447 2.215313 3.303195 3.955941 3.089334 15 H 4.524381 3.516198 4.292034 5.416736 3.726337 16 H 4.774396 2.788236 3.583300 4.522213 2.458462 11 12 13 14 15 11 H 0.000000 12 C 2.144847 0.000000 13 C 3.266188 1.335168 0.000000 14 H 2.516775 1.090545 2.095984 0.000000 15 H 4.174976 2.122470 1.087709 2.443931 0.000000 16 H 3.608529 2.121225 1.089072 3.079451 1.848424 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 -2.766656 -0.366343 0.196156 2 1 0 -3.386704 -1.250661 0.325118 3 1 0 -3.212421 0.581815 0.493427 4 6 0 -1.529648 -0.436006 -0.301476 5 6 0 -0.607351 0.744153 -0.487012 6 1 0 -1.127130 -1.406709 -0.593019 7 6 0 0.607368 0.744205 0.487032 8 1 0 -0.218517 0.752325 -1.513587 9 1 0 -1.173837 1.672112 -0.342628 10 1 0 1.173830 1.672165 0.342571 11 1 0 0.218544 0.752430 1.513608 12 6 0 1.529679 -0.435953 0.301569 13 6 0 2.766614 -0.366367 -0.196250 14 1 0 1.127222 -1.406624 0.593312 15 1 0 3.386621 -1.250721 -0.325168 16 1 0 3.212351 0.581732 -0.493745 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9656507 1.6139480 1.5142087 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 214.5020896611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610389020 A.U. after 11 cycles Convg = 0.8648D-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 0.000802470 -0.000598646 -0.000537696 2 1 0.000439201 0.000265171 -0.000326076 3 1 0.000424123 -0.000095860 -0.000115845 4 6 0.000204717 0.002112587 -0.000024231 5 6 -0.000379386 -0.002093471 0.002433562 6 1 -0.000476409 -0.000380273 0.000432397 7 6 0.000380147 -0.002096466 -0.002433791 8 1 -0.000195870 0.000359031 -0.000710839 9 1 0.000223942 0.000432106 0.000066800 10 1 -0.000223666 0.000432568 -0.000066427 11 1 0.000195441 0.000360949 0.000711471 12 6 -0.000207628 0.002109772 0.000023533 13 6 -0.000800362 -0.000599193 0.000536447 14 1 0.000475835 -0.000379223 -0.000432257 15 1 -0.000437852 0.000266096 0.000326519 16 1 -0.000424701 -0.000095147 0.000116432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433791 RMS 0.000872984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001941621 RMS 0.000595797 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-03 DEPred=-2.23D-03 R= 9.59D-01 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7383D-01 Trust test= 9.59D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00631 0.00636 0.01696 0.01697 Eigenvalues --- 0.03194 0.03194 0.03195 0.03197 0.03977 Eigenvalues --- 0.03978 0.05358 0.05406 0.09428 0.09429 Eigenvalues --- 0.12909 0.12922 0.15912 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21683 0.21997 Eigenvalues --- 0.22000 0.22005 0.27192 0.30803 0.31365 Eigenvalues --- 0.35002 0.35370 0.35442 0.35444 0.36498 Eigenvalues --- 0.36521 0.36633 0.36687 0.36800 0.37764 Eigenvalues --- 0.62833 0.66960 RFO step: Lambda=-1.42553985D-04 EMin= 2.29781537D-03 Quartic linear search produced a step of -0.01199. Iteration 1 RMS(Cart)= 0.01891408 RMS(Int)= 0.00012956 Iteration 2 RMS(Cart)= 0.00023632 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05547 -0.00050 -0.00032 -0.00035 -0.00068 2.05479 R2 2.05805 -0.00029 -0.00032 0.00022 -0.00010 2.05795 R3 2.52311 -0.00193 -0.00043 -0.00172 -0.00214 2.52096 R4 2.85206 -0.00194 0.00001 -0.00615 -0.00614 2.84592 R5 2.06083 0.00005 -0.00034 0.00117 0.00083 2.06166 R6 2.94234 -0.00157 -0.00004 -0.00558 -0.00562 2.93672 R7 2.07450 0.00060 -0.00028 0.00255 0.00226 2.07676 R8 2.07256 0.00026 -0.00027 0.00157 0.00129 2.07385 R9 2.07255 0.00026 -0.00027 0.00157 0.00130 2.07385 R10 2.07449 0.00060 -0.00028 0.00255 0.00227 2.07676 R11 2.85207 -0.00194 0.00001 -0.00615 -0.00614 2.84592 R12 2.52310 -0.00193 -0.00042 -0.00172 -0.00214 2.52096 R13 2.06083 0.00005 -0.00034 0.00117 0.00083 2.06166 R14 2.05547 -0.00050 -0.00032 -0.00035 -0.00068 2.05479 R15 2.05805 -0.00029 -0.00032 0.00022 -0.00010 2.05795 A1 2.02877 0.00043 0.00001 0.00264 0.00265 2.03142 A2 2.12929 -0.00017 -0.00003 -0.00095 -0.00098 2.12831 A3 2.12513 -0.00027 0.00002 -0.00170 -0.00169 2.12344 A4 2.17875 0.00008 -0.00009 0.00062 0.00053 2.17928 A5 2.08064 -0.00075 0.00007 -0.00476 -0.00469 2.07595 A6 2.02373 0.00067 0.00002 0.00418 0.00419 2.02792 A7 1.98217 0.00062 -0.00025 0.00444 0.00420 1.98637 A8 1.91477 -0.00036 0.00003 -0.00187 -0.00184 1.91293 A9 1.90687 0.00017 0.00004 0.00276 0.00280 1.90967 A10 1.88460 0.00009 0.00007 0.00085 0.00092 1.88551 A11 1.89713 -0.00045 0.00002 -0.00263 -0.00263 1.89451 A12 1.87524 -0.00010 0.00011 -0.00406 -0.00395 1.87128 A13 1.89713 -0.00045 0.00002 -0.00264 -0.00263 1.89450 A14 1.88460 0.00009 0.00007 0.00084 0.00091 1.88552 A15 1.98216 0.00062 -0.00025 0.00445 0.00420 1.98636 A16 1.87525 -0.00010 0.00011 -0.00407 -0.00397 1.87128 A17 1.90688 0.00017 0.00004 0.00275 0.00280 1.90968 A18 1.91476 -0.00036 0.00003 -0.00186 -0.00183 1.91293 A19 2.17877 0.00007 -0.00009 0.00060 0.00051 2.17929 A20 2.02372 0.00067 0.00002 0.00418 0.00420 2.02792 A21 2.08062 -0.00075 0.00007 -0.00475 -0.00468 2.07594 A22 2.12927 -0.00016 -0.00003 -0.00093 -0.00096 2.12831 A23 2.12515 -0.00027 0.00002 -0.00172 -0.00170 2.12344 A24 2.02877 0.00043 0.00001 0.00264 0.00265 2.03142 D1 -3.12370 -0.00019 -0.00005 -0.00628 -0.00632 -3.13002 D2 0.00521 -0.00012 -0.00001 -0.00295 -0.00297 0.00224 D3 0.02092 -0.00008 -0.00004 -0.00313 -0.00316 0.01775 D4 -3.13337 -0.00002 0.00000 0.00020 0.00019 -3.13317 D5 1.92541 0.00007 -0.00018 0.02445 0.02428 1.94969 D6 -2.24713 0.00035 -0.00024 0.02721 0.02697 -2.22016 D7 -0.19562 0.00011 -0.00007 0.02282 0.02275 -0.17286 D8 -1.20386 0.00002 -0.00022 0.02128 0.02106 -1.18280 D9 0.90678 0.00029 -0.00027 0.02404 0.02376 0.93054 D10 2.95830 0.00006 -0.00010 0.01965 0.01954 2.97783 D11 -3.05903 0.00004 0.00006 -0.02592 -0.02586 -3.08489 D12 -1.02979 -0.00028 0.00023 -0.03166 -0.03143 -1.06122 D13 1.09770 -0.00027 0.00016 -0.03051 -0.03035 1.06735 D14 1.09664 0.00003 0.00013 -0.02705 -0.02692 1.06972 D15 3.12589 -0.00029 0.00030 -0.03279 -0.03250 3.09339 D16 -1.02981 -0.00028 0.00023 -0.03165 -0.03142 -1.06122 D17 -0.93258 0.00034 -0.00004 -0.02132 -0.02136 -0.95394 D18 1.09666 0.00003 0.00013 -0.02706 -0.02694 1.06972 D19 -3.05903 0.00004 0.00006 -0.02591 -0.02586 -3.08489 D20 1.92524 0.00007 -0.00018 0.02452 0.02434 1.94958 D21 -1.20400 0.00002 -0.00022 0.02131 0.02109 -1.18291 D22 -0.19578 0.00011 -0.00007 0.02288 0.02282 -0.17297 D23 2.95817 0.00006 -0.00010 0.01968 0.01957 2.97773 D24 -2.24731 0.00035 -0.00024 0.02728 0.02705 -2.22027 D25 0.90664 0.00029 -0.00028 0.02408 0.02380 0.93043 D26 -3.12365 -0.00019 -0.00005 -0.00632 -0.00637 -3.13002 D27 0.02094 -0.00008 -0.00004 -0.00314 -0.00317 0.01777 D28 0.00522 -0.00012 -0.00001 -0.00296 -0.00298 0.00224 D29 -3.13338 -0.00002 0.00000 0.00022 0.00022 -3.13316 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.052794 0.001800 NO RMS Displacement 0.018869 0.001200 NO Predicted change in Energy=-7.371674D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763496 -0.377530 0.189883 2 1 0 -3.376690 -1.267557 0.308937 3 1 0 -3.218272 0.566749 0.485646 4 6 0 -1.523314 -0.434971 -0.298276 5 6 0 -0.612937 0.751241 -0.477578 6 1 0 -1.114343 -1.403989 -0.588086 7 6 0 0.612956 0.751308 0.477535 8 1 0 -0.239219 0.776356 -1.510752 9 1 0 -1.181873 1.675562 -0.315393 10 1 0 1.181885 1.675610 0.315220 11 1 0 0.239244 0.776560 1.510708 12 6 0 1.523332 -0.434926 0.298384 13 6 0 2.763469 -0.377573 -0.189901 14 1 0 1.114401 -1.403893 0.588422 15 1 0 3.376653 -1.267624 -0.308835 16 1 0 3.218220 0.566649 -0.485885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087350 0.000000 3 H 1.089018 1.849595 0.000000 4 C 1.334036 2.120593 2.119165 0.000000 5 C 2.518835 3.511763 2.783812 1.505998 0.000000 6 H 2.092501 2.437515 3.076236 1.090983 2.215545 7 C 3.571757 4.474541 3.835679 2.563745 1.554045 8 H 3.255086 4.163241 3.592255 2.141567 1.098975 9 H 2.640459 3.724105 2.453171 2.138042 1.097435 10 H 4.449396 5.426130 4.540925 3.485546 2.168957 11 H 3.477492 4.324078 3.612366 2.801221 2.163362 12 C 4.288585 4.970272 4.849869 3.104522 2.563739 13 C 5.539998 6.224344 6.093385 4.288537 3.571708 14 H 4.031171 4.501844 4.760888 2.946623 2.960516 15 H 6.224341 6.781540 6.891238 4.970221 4.474497 16 H 6.093362 6.891218 6.509401 4.849802 3.835611 6 7 8 9 10 6 H 0.000000 7 C 2.960476 0.000000 8 H 2.524096 2.163358 0.000000 9 H 3.092339 2.168961 1.768065 0.000000 10 H 3.946208 1.097434 2.482412 2.446431 0.000000 11 H 3.315409 1.098974 3.059109 2.482423 1.768065 12 C 2.946565 1.505998 2.801208 3.485544 2.138044 13 C 4.031068 2.518839 3.477404 4.449364 2.640477 14 H 2.520213 2.215544 3.315465 3.946239 3.092335 15 H 4.501736 3.511764 4.324002 5.426099 3.724121 16 H 4.760773 2.783825 3.612232 4.540879 2.453207 11 12 13 14 15 11 H 0.000000 12 C 2.141567 0.000000 13 C 3.255120 1.334035 0.000000 14 H 2.524062 1.090983 2.092497 0.000000 15 H 4.163263 2.120589 1.087350 2.437503 0.000000 16 H 3.592317 2.119168 1.089018 3.076235 1.849595 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 -2.763219 -0.376670 0.193862 2 1 0 -3.376238 -1.266704 0.313761 3 1 0 -3.217568 0.567594 0.490329 4 6 0 -1.523745 -0.434084 -0.296096 5 6 0 -0.613632 0.752138 -0.476659 6 1 0 -1.115192 -1.403088 -0.586545 7 6 0 0.613644 0.752162 0.476677 8 1 0 -0.241411 0.777304 -1.510373 9 1 0 -1.182334 1.676450 -0.313606 10 1 0 1.182335 1.676473 0.313582 11 1 0 0.241429 0.777364 1.510391 12 6 0 1.523762 -0.434061 0.296150 13 6 0 2.763191 -0.376682 -0.193927 14 1 0 1.115254 -1.403043 0.586734 15 1 0 3.376204 -1.266726 -0.313792 16 1 0 3.217510 0.567555 -0.490525 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9395974 1.6201844 1.5151582 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 214.6898480909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610482328 A.U. after 11 cycles Convg = 0.3524D-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 -0.000212413 -0.000154646 -0.000188335 2 1 0.000191923 0.000205480 -0.000104881 3 1 0.000176316 -0.000195142 0.000002244 4 6 -0.000029460 0.000471574 -0.000094691 5 6 0.000040572 -0.000527152 0.000755283 6 1 -0.000151399 0.000119009 0.000252060 7 6 -0.000040770 -0.000527347 -0.000755996 8 1 -0.000148686 0.000149671 -0.000141194 9 1 0.000093160 -0.000068634 -0.000053636 10 1 -0.000092939 -0.000068587 0.000053649 11 1 0.000148707 0.000149818 0.000141378 12 6 0.000029186 0.000470877 0.000095678 13 6 0.000213191 -0.000154659 0.000188767 14 1 0.000151000 0.000118997 -0.000252594 15 1 -0.000191783 0.000205716 0.000104616 16 1 -0.000176604 -0.000194976 -0.000002349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755996 RMS 0.000252326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000656281 RMS 0.000192446 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.33D-05 DEPred=-7.37D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.2871D-01 3.5644D-01 Trust test= 1.27D+00 RLast= 1.19D-01 DXMaxT set to 3.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00271 0.00436 0.00636 0.01680 0.01690 Eigenvalues --- 0.03134 0.03194 0.03195 0.03211 0.03945 Eigenvalues --- 0.03969 0.05035 0.05399 0.09469 0.09495 Eigenvalues --- 0.12939 0.13052 0.15352 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.20466 0.21994 Eigenvalues --- 0.22000 0.22013 0.27539 0.31365 0.31547 Eigenvalues --- 0.35148 0.35370 0.35442 0.35538 0.36521 Eigenvalues --- 0.36603 0.36633 0.36731 0.36800 0.37758 Eigenvalues --- 0.62833 0.66574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.14181651D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41096 -0.41096 Iteration 1 RMS(Cart)= 0.02065909 RMS(Int)= 0.00010982 Iteration 2 RMS(Cart)= 0.00022572 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05479 -0.00029 -0.00028 -0.00055 -0.00083 2.05396 R2 2.05795 -0.00024 -0.00004 -0.00047 -0.00051 2.05744 R3 2.52096 -0.00026 -0.00088 0.00034 -0.00054 2.52042 R4 2.84592 -0.00035 -0.00252 -0.00068 -0.00320 2.84273 R5 2.06166 -0.00023 0.00034 -0.00054 -0.00020 2.06146 R6 2.93672 -0.00023 -0.00231 -0.00028 -0.00258 2.93413 R7 2.07676 0.00009 0.00093 0.00040 0.00133 2.07809 R8 2.07385 -0.00011 0.00053 -0.00027 0.00026 2.07411 R9 2.07385 -0.00011 0.00053 -0.00027 0.00026 2.07411 R10 2.07676 0.00009 0.00093 0.00040 0.00133 2.07809 R11 2.84592 -0.00035 -0.00252 -0.00068 -0.00320 2.84273 R12 2.52096 -0.00026 -0.00088 0.00034 -0.00054 2.52042 R13 2.06166 -0.00023 0.00034 -0.00054 -0.00020 2.06146 R14 2.05479 -0.00029 -0.00028 -0.00055 -0.00083 2.05396 R15 2.05795 -0.00024 -0.00004 -0.00047 -0.00051 2.05744 A1 2.03142 0.00008 0.00109 0.00030 0.00139 2.03281 A2 2.12831 -0.00005 -0.00040 -0.00029 -0.00070 2.12762 A3 2.12344 -0.00003 -0.00069 0.00000 -0.00069 2.12275 A4 2.17928 0.00019 0.00022 0.00127 0.00149 2.18076 A5 2.07595 -0.00024 -0.00193 -0.00129 -0.00323 2.07272 A6 2.02792 0.00005 0.00172 0.00004 0.00177 2.02969 A7 1.98637 0.00066 0.00172 0.00470 0.00642 1.99279 A8 1.91293 -0.00019 -0.00076 -0.00020 -0.00097 1.91196 A9 1.90967 -0.00022 0.00115 -0.00203 -0.00088 1.90879 A10 1.88551 -0.00011 0.00038 0.00008 0.00045 1.88596 A11 1.89451 -0.00016 -0.00108 -0.00058 -0.00167 1.89284 A12 1.87128 0.00000 -0.00163 -0.00235 -0.00397 1.86731 A13 1.89450 -0.00016 -0.00108 -0.00058 -0.00166 1.89284 A14 1.88552 -0.00011 0.00037 0.00008 0.00044 1.88596 A15 1.98636 0.00066 0.00173 0.00471 0.00643 1.99279 A16 1.87128 0.00000 -0.00163 -0.00235 -0.00398 1.86730 A17 1.90968 -0.00022 0.00115 -0.00203 -0.00088 1.90879 A18 1.91293 -0.00019 -0.00075 -0.00021 -0.00097 1.91196 A19 2.17929 0.00019 0.00021 0.00126 0.00147 2.18076 A20 2.02792 0.00005 0.00172 0.00005 0.00177 2.02969 A21 2.07594 -0.00024 -0.00192 -0.00129 -0.00322 2.07273 A22 2.12831 -0.00005 -0.00039 -0.00029 -0.00069 2.12762 A23 2.12344 -0.00003 -0.00070 0.00000 -0.00070 2.12274 A24 2.03142 0.00008 0.00109 0.00030 0.00139 2.03281 D1 -3.13002 -0.00007 -0.00260 -0.00268 -0.00527 -3.13529 D2 0.00224 -0.00003 -0.00122 -0.00005 -0.00128 0.00096 D3 0.01775 -0.00010 -0.00130 -0.00443 -0.00572 0.01203 D4 -3.13317 -0.00006 0.00008 -0.00181 -0.00173 -3.13491 D5 1.94969 0.00008 0.00998 0.01707 0.02705 1.97674 D6 -2.22016 0.00024 0.01108 0.02023 0.03131 -2.18884 D7 -0.17286 0.00000 0.00935 0.01609 0.02544 -0.14742 D8 -1.18280 0.00005 0.00866 0.01451 0.02317 -1.15963 D9 0.93054 0.00021 0.00976 0.01767 0.02743 0.95798 D10 2.97783 -0.00004 0.00803 0.01353 0.02156 2.99939 D11 -3.08489 0.00011 -0.01063 0.02042 0.00980 -3.07509 D12 -1.06122 -0.00004 -0.01292 0.01739 0.00448 -1.05675 D13 1.06735 0.00006 -0.01247 0.02029 0.00782 1.07517 D14 1.06972 0.00000 -0.01106 0.01753 0.00646 1.07618 D15 3.09339 -0.00015 -0.01336 0.01450 0.00114 3.09453 D16 -1.06122 -0.00004 -0.01291 0.01739 0.00448 -1.05674 D17 -0.95394 0.00015 -0.00878 0.02056 0.01177 -0.94217 D18 1.06972 0.00000 -0.01107 0.01753 0.00645 1.07618 D19 -3.08489 0.00011 -0.01063 0.02042 0.00980 -3.07509 D20 1.94958 0.00008 0.01000 0.01711 0.02712 1.97669 D21 -1.18291 0.00005 0.00867 0.01457 0.02324 -1.15967 D22 -0.17297 0.00000 0.00938 0.01612 0.02550 -0.14747 D23 2.97773 -0.00004 0.00804 0.01358 0.02162 2.99935 D24 -2.22027 0.00024 0.01111 0.02026 0.03138 -2.18889 D25 0.93043 0.00021 0.00978 0.01773 0.02750 0.95794 D26 -3.13002 -0.00007 -0.00262 -0.00266 -0.00527 -3.13529 D27 0.01777 -0.00010 -0.00130 -0.00443 -0.00573 0.01204 D28 0.00224 -0.00003 -0.00122 -0.00005 -0.00128 0.00096 D29 -3.13316 -0.00006 0.00009 -0.00183 -0.00174 -3.13491 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.060379 0.001800 NO RMS Displacement 0.020564 0.001200 NO Predicted change in Energy=-2.698268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779916 -0.369082 0.185377 2 1 0 -3.397522 -1.255436 0.305015 3 1 0 -3.234033 0.580176 0.464768 4 6 0 -1.533547 -0.436615 -0.284617 5 6 0 -0.617601 0.742136 -0.470424 6 1 0 -1.127173 -1.411863 -0.556208 7 6 0 0.617614 0.742197 0.470348 8 1 0 -0.255471 0.766661 -1.508475 9 1 0 -1.180266 1.669891 -0.305060 10 1 0 1.180284 1.669926 0.304852 11 1 0 0.255485 0.766875 1.508396 12 6 0 1.533553 -0.436585 0.284706 13 6 0 2.779904 -0.369123 -0.185346 14 1 0 1.127189 -1.411788 0.556471 15 1 0 3.397513 -1.255491 -0.304867 16 1 0 3.234003 0.580094 -0.464907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086910 0.000000 3 H 1.088748 1.849789 0.000000 4 C 1.333750 2.119560 2.118276 0.000000 5 C 2.518032 3.509923 2.783259 1.504305 0.000000 6 H 2.090191 2.433241 3.073999 1.090876 2.215114 7 C 3.585994 4.487670 3.855057 2.566527 1.552677 8 H 3.245284 4.153325 3.577750 2.139902 1.099677 9 H 2.637578 3.721015 2.449096 2.136022 1.097574 10 H 4.455896 5.432684 4.549651 3.485666 2.166619 11 H 3.500634 4.345380 3.647020 2.804268 2.163012 12 C 4.315141 4.998643 4.878125 3.119492 2.566528 13 C 5.572166 6.259920 6.123010 4.315121 3.585973 14 H 4.060840 4.534390 4.795476 2.955996 2.956044 15 H 6.259927 6.822350 6.923829 4.998632 4.487656 16 H 6.122991 6.923805 6.534507 4.878087 3.855014 6 7 8 9 10 6 H 0.000000 7 C 2.956023 0.000000 8 H 2.532320 2.163011 0.000000 9 H 3.092426 2.166621 1.766148 0.000000 10 H 3.945023 1.097574 2.483029 2.438071 0.000000 11 H 3.304729 1.099677 3.059834 2.483031 1.766146 12 C 2.955971 1.504306 2.804266 3.485668 2.136023 13 C 4.060800 2.518028 3.500597 4.455879 2.637574 14 H 2.514002 2.215115 3.304753 3.945039 3.092425 15 H 4.534358 3.509922 4.345350 5.432672 3.721011 16 H 4.795423 2.783248 3.646953 4.549613 2.449086 11 12 13 14 15 11 H 0.000000 12 C 2.139905 0.000000 13 C 3.245296 1.333751 0.000000 14 H 2.532312 1.090876 2.090194 0.000000 15 H 4.153339 2.119563 1.086910 2.433249 0.000000 16 H 3.577761 2.118274 1.088748 3.073999 1.849789 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 -2.779681 -0.367723 0.188841 2 1 0 -3.397134 -1.254086 0.309198 3 1 0 -3.233449 0.581515 0.468864 4 6 0 -1.533904 -0.435222 -0.282723 5 6 0 -0.618194 0.743543 -0.469604 6 1 0 -1.127869 -1.410452 -0.554888 7 6 0 0.618201 0.743546 0.469615 8 1 0 -0.257370 0.768137 -1.508108 9 1 0 -1.180654 1.671286 -0.303473 10 1 0 1.180661 1.671287 0.303472 11 1 0 0.257378 0.768155 1.508118 12 6 0 1.533910 -0.435222 0.282744 13 6 0 2.779669 -0.367726 -0.188869 14 1 0 1.127890 -1.410444 0.554957 15 1 0 3.397129 -1.254084 -0.309224 16 1 0 3.233413 0.581511 -0.468938 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1463032 1.6042971 1.5010827 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 214.5285618369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610512688 A.U. after 10 cycles Convg = 0.3103D-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 -0.000163687 0.000173130 -0.000034497 2 1 -0.000013030 0.000030944 0.000008468 3 1 -0.000030733 -0.000087293 0.000025641 4 6 -0.000060776 -0.000502512 0.000054252 5 6 0.000182712 0.000465370 -0.000270580 6 1 0.000088421 0.000094344 0.000060120 7 6 -0.000182970 0.000466389 0.000270828 8 1 -0.000076015 -0.000036995 0.000144860 9 1 0.000023169 -0.000137230 0.000019919 10 1 -0.000023112 -0.000137514 -0.000020049 11 1 0.000076015 -0.000037307 -0.000144837 12 6 0.000061264 -0.000501969 -0.000054573 13 6 0.000163390 0.000173276 0.000034634 14 1 -0.000088405 0.000094033 -0.000060199 15 1 0.000012854 0.000030781 -0.000008333 16 1 0.000030905 -0.000087446 -0.000025655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502512 RMS 0.000173122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000351922 RMS 0.000094371 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.04D-05 DEPred=-2.70D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 9.53D-02 DXNew= 6.2871D-01 2.8601D-01 Trust test= 1.13D+00 RLast= 9.53D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.00297 0.00636 0.01677 0.01687 Eigenvalues --- 0.03143 0.03194 0.03195 0.03211 0.03901 Eigenvalues --- 0.03939 0.05371 0.05386 0.09534 0.09543 Eigenvalues --- 0.12981 0.13169 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16494 0.21992 0.21993 Eigenvalues --- 0.22000 0.22160 0.27524 0.31365 0.33366 Eigenvalues --- 0.35366 0.35370 0.35442 0.35769 0.36521 Eigenvalues --- 0.36611 0.36633 0.36768 0.36800 0.37388 Eigenvalues --- 0.62833 0.68092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.37102945D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13490 -0.12269 -0.01221 Iteration 1 RMS(Cart)= 0.00782996 RMS(Int)= 0.00002510 Iteration 2 RMS(Cart)= 0.00004734 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05396 -0.00002 -0.00012 -0.00003 -0.00015 2.05381 R2 2.05744 -0.00006 -0.00007 -0.00013 -0.00020 2.05724 R3 2.52042 0.00020 -0.00010 0.00027 0.00017 2.52060 R4 2.84273 0.00035 -0.00051 0.00094 0.00043 2.84316 R5 2.06146 -0.00007 -0.00002 -0.00011 -0.00012 2.06133 R6 2.93413 0.00003 -0.00042 -0.00013 -0.00055 2.93358 R7 2.07809 -0.00016 0.00021 -0.00037 -0.00016 2.07792 R8 2.07411 -0.00012 0.00005 -0.00028 -0.00023 2.07388 R9 2.07411 -0.00013 0.00005 -0.00028 -0.00023 2.07388 R10 2.07809 -0.00016 0.00021 -0.00037 -0.00016 2.07792 R11 2.84273 0.00035 -0.00051 0.00094 0.00043 2.84316 R12 2.52042 0.00020 -0.00010 0.00027 0.00017 2.52060 R13 2.06146 -0.00007 -0.00002 -0.00010 -0.00012 2.06133 R14 2.05396 -0.00002 -0.00012 -0.00003 -0.00015 2.05381 R15 2.05744 -0.00006 -0.00007 -0.00013 -0.00020 2.05724 A1 2.03281 -0.00007 0.00022 -0.00036 -0.00014 2.03266 A2 2.12762 -0.00001 -0.00011 -0.00010 -0.00021 2.12741 A3 2.12275 0.00008 -0.00011 0.00047 0.00035 2.12310 A4 2.18076 -0.00003 0.00021 -0.00017 0.00004 2.18080 A5 2.07272 0.00012 -0.00049 0.00059 0.00010 2.07282 A6 2.02969 -0.00009 0.00029 -0.00042 -0.00013 2.02955 A7 1.99279 -0.00014 0.00092 -0.00078 0.00014 1.99293 A8 1.91196 0.00003 -0.00015 -0.00035 -0.00051 1.91145 A9 1.90879 0.00000 -0.00008 0.00008 0.00000 1.90879 A10 1.88596 0.00003 0.00007 -0.00003 0.00004 1.88600 A11 1.89284 0.00010 -0.00026 0.00074 0.00048 1.89333 A12 1.86731 0.00000 -0.00058 0.00041 -0.00017 1.86714 A13 1.89284 0.00010 -0.00026 0.00074 0.00049 1.89333 A14 1.88596 0.00003 0.00007 -0.00003 0.00004 1.88600 A15 1.99279 -0.00014 0.00092 -0.00078 0.00014 1.99293 A16 1.86730 0.00000 -0.00059 0.00042 -0.00017 1.86714 A17 1.90879 0.00000 -0.00009 0.00008 0.00000 1.90879 A18 1.91196 0.00003 -0.00015 -0.00035 -0.00051 1.91145 A19 2.18076 -0.00003 0.00020 -0.00017 0.00004 2.18080 A20 2.02969 -0.00009 0.00029 -0.00042 -0.00013 2.02956 A21 2.07273 0.00012 -0.00049 0.00059 0.00010 2.07283 A22 2.12762 -0.00001 -0.00010 -0.00011 -0.00021 2.12741 A23 2.12274 0.00008 -0.00012 0.00047 0.00036 2.12310 A24 2.03281 -0.00007 0.00022 -0.00036 -0.00014 2.03266 D1 -3.13529 0.00000 -0.00079 -0.00047 -0.00126 -3.13655 D2 0.00096 0.00000 -0.00021 0.00008 -0.00013 0.00083 D3 0.01203 -0.00002 -0.00081 -0.00094 -0.00176 0.01028 D4 -3.13491 -0.00002 -0.00023 -0.00039 -0.00063 -3.13553 D5 1.97674 0.00007 0.00395 0.00932 0.01327 1.99001 D6 -2.18884 0.00003 0.00455 0.00849 0.01305 -2.17580 D7 -0.14742 0.00005 0.00371 0.00884 0.01255 -0.13488 D8 -1.15963 0.00007 0.00338 0.00878 0.01217 -1.14746 D9 0.95798 0.00002 0.00399 0.00795 0.01194 0.96992 D10 2.99939 0.00004 0.00315 0.00830 0.01144 3.01084 D11 -3.07509 -0.00003 0.00101 -0.00073 0.00027 -3.07482 D12 -1.05675 0.00003 0.00022 0.00013 0.00035 -1.05639 D13 1.07517 -0.00001 0.00068 -0.00086 -0.00018 1.07499 D14 1.07618 0.00001 0.00054 0.00026 0.00080 1.07698 D15 3.09453 0.00007 -0.00024 0.00112 0.00088 3.09540 D16 -1.05674 0.00003 0.00022 0.00013 0.00035 -1.05639 D17 -0.94217 -0.00006 0.00133 -0.00060 0.00072 -0.94145 D18 1.07618 0.00001 0.00054 0.00026 0.00080 1.07698 D19 -3.07509 -0.00003 0.00101 -0.00073 0.00027 -3.07482 D20 1.97669 0.00007 0.00395 0.00935 0.01330 1.98999 D21 -1.15967 0.00007 0.00339 0.00880 0.01219 -1.14748 D22 -0.14747 0.00005 0.00372 0.00886 0.01258 -0.13489 D23 2.99935 0.00004 0.00316 0.00831 0.01147 3.01082 D24 -2.18889 0.00003 0.00456 0.00851 0.01307 -2.17581 D25 0.95794 0.00002 0.00400 0.00796 0.01196 0.96990 D26 -3.13529 0.00000 -0.00079 -0.00048 -0.00126 -3.13655 D27 0.01204 -0.00002 -0.00081 -0.00095 -0.00176 0.01028 D28 0.00096 0.00000 -0.00021 0.00008 -0.00013 0.00083 D29 -3.13491 -0.00002 -0.00023 -0.00039 -0.00062 -3.13553 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.029618 0.001800 NO RMS Displacement 0.007822 0.001200 NO Predicted change in Energy=-3.869080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784299 -0.368024 0.183482 2 1 0 -3.401377 -1.254372 0.305125 3 1 0 -3.241418 0.582213 0.454102 4 6 0 -1.534829 -0.437195 -0.278229 5 6 0 -0.619477 0.741723 -0.467718 6 1 0 -1.125482 -1.413659 -0.540569 7 6 0 0.619485 0.741784 0.467628 8 1 0 -0.261823 0.765788 -1.507238 9 1 0 -1.181527 1.669395 -0.300620 10 1 0 1.181542 1.669429 0.300399 11 1 0 0.261831 0.766001 1.507144 12 6 0 1.534830 -0.437166 0.278305 13 6 0 2.784294 -0.368064 -0.183432 14 1 0 1.125484 -1.413589 0.540798 15 1 0 3.401374 -1.254428 -0.304952 16 1 0 3.241407 0.582135 -0.454197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086828 0.000000 3 H 1.088643 1.849548 0.000000 4 C 1.333843 2.119453 2.118478 0.000000 5 C 2.518343 3.510078 2.783841 1.504534 0.000000 6 H 2.090281 2.433161 3.074096 1.090811 2.215179 7 C 3.591401 4.492035 3.864223 2.566586 1.552385 8 H 3.241442 4.150001 3.571910 2.139667 1.099590 9 H 2.637102 3.720628 2.448412 2.136128 1.097450 10 H 4.460132 5.436155 4.557218 3.485878 2.166636 11 H 3.509559 4.352683 3.662708 2.804144 2.162724 12 C 4.320723 5.003467 4.886982 3.119701 2.566587 13 C 5.580668 6.267915 6.133407 4.320716 3.591393 14 H 4.062916 4.535787 4.802143 2.949816 2.950824 15 H 6.267921 6.830052 6.933693 5.003467 4.492032 16 H 6.133398 6.933680 6.546147 4.886966 3.864205 6 7 8 9 10 6 H 0.000000 7 C 2.950814 0.000000 8 H 2.535812 2.162724 0.000000 9 H 3.092885 2.166636 1.765868 0.000000 10 H 3.941448 1.097451 2.483429 2.438302 0.000000 11 H 3.296768 1.099590 3.059528 2.483428 1.765867 12 C 2.949805 1.504534 2.804144 3.485879 2.136128 13 C 4.062901 2.518340 3.509545 4.460124 2.637098 14 H 2.497238 2.215180 3.296779 3.941456 3.092885 15 H 4.535779 3.510078 4.352674 5.436151 3.720624 16 H 4.802122 2.783833 3.662683 4.557199 2.448401 11 12 13 14 15 11 H 0.000000 12 C 2.139669 0.000000 13 C 3.241446 1.333843 0.000000 14 H 2.535810 1.090811 2.090283 0.000000 15 H 4.150007 2.119456 1.086828 2.433167 0.000000 16 H 3.571910 2.118476 1.088644 3.074096 1.849548 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 -2.784110 -0.366680 0.186296 2 1 0 -3.401061 -1.253038 0.308509 3 1 0 -3.240955 0.583537 0.457450 4 6 0 -1.535112 -0.435816 -0.276695 5 6 0 -0.619957 0.743118 -0.467037 6 1 0 -1.126031 -1.412260 -0.539521 7 6 0 0.619960 0.743117 0.467042 8 1 0 -0.263366 0.767256 -1.506920 9 1 0 -1.181839 1.670777 -0.299301 10 1 0 1.181843 1.670775 0.299303 11 1 0 0.263368 0.767260 1.506925 12 6 0 1.535114 -0.435818 0.276702 13 6 0 2.784105 -0.366680 -0.186307 14 1 0 1.126039 -1.412260 0.539544 15 1 0 3.401063 -1.253034 -0.308520 16 1 0 3.240939 0.583539 -0.457473 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1968994 1.6009515 1.4972129 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 214.4839528678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610517699 A.U. after 10 cycles Convg = 0.3090D-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 0.000013981 0.000108381 -0.000037506 2 1 -0.000047311 -0.000020930 0.000015929 3 1 -0.000031695 -0.000017392 0.000015647 4 6 -0.000135761 -0.000300914 0.000089179 5 6 0.000131414 0.000279908 -0.000258066 6 1 0.000047709 0.000064263 0.000003421 7 6 -0.000131562 0.000280250 0.000258193 8 1 -0.000032633 -0.000031605 0.000054081 9 1 -0.000023644 -0.000081793 0.000014307 10 1 0.000023580 -0.000081908 -0.000014405 11 1 0.000032703 -0.000031806 -0.000054113 12 6 0.000136101 -0.000300434 -0.000089214 13 6 -0.000014141 0.000108505 0.000037707 14 1 -0.000047707 0.000064073 -0.000003519 15 1 0.000047165 -0.000021075 -0.000015912 16 1 0.000031801 -0.000017522 -0.000015731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300914 RMS 0.000114733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234850 RMS 0.000057128 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.01D-06 DEPred=-3.87D-06 R= 1.29D+00 SS= 1.41D+00 RLast= 4.32D-02 DXNew= 6.2871D-01 1.2974D-01 Trust test= 1.29D+00 RLast= 4.32D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00206 0.00321 0.00636 0.01677 0.01687 Eigenvalues --- 0.03149 0.03194 0.03195 0.03209 0.03899 Eigenvalues --- 0.04058 0.05289 0.05385 0.09519 0.09536 Eigenvalues --- 0.12983 0.13135 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.21801 0.21992 Eigenvalues --- 0.22000 0.22096 0.27784 0.31365 0.31416 Eigenvalues --- 0.35135 0.35370 0.35442 0.35456 0.36521 Eigenvalues --- 0.36618 0.36633 0.36698 0.36800 0.38031 Eigenvalues --- 0.62833 0.67936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.19622298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54045 -0.49260 -0.16628 0.11843 Iteration 1 RMS(Cart)= 0.00662923 RMS(Int)= 0.00001480 Iteration 2 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05381 0.00005 -0.00004 0.00017 0.00013 2.05394 R2 2.05724 0.00000 -0.00012 0.00009 -0.00003 2.05721 R3 2.52060 0.00006 0.00032 -0.00029 0.00004 2.52063 R4 2.84316 0.00023 0.00081 0.00007 0.00088 2.84404 R5 2.06133 -0.00004 -0.00017 0.00003 -0.00014 2.06119 R6 2.93358 0.00012 0.00024 0.00005 0.00030 2.93388 R7 2.07792 -0.00006 -0.00029 0.00011 -0.00019 2.07774 R8 2.07388 -0.00005 -0.00027 0.00006 -0.00020 2.07368 R9 2.07388 -0.00005 -0.00027 0.00006 -0.00020 2.07368 R10 2.07792 -0.00006 -0.00029 0.00011 -0.00019 2.07774 R11 2.84316 0.00023 0.00081 0.00007 0.00088 2.84404 R12 2.52060 0.00006 0.00032 -0.00029 0.00004 2.52063 R13 2.06133 -0.00004 -0.00017 0.00003 -0.00014 2.06119 R14 2.05381 0.00005 -0.00004 0.00017 0.00013 2.05394 R15 2.05724 0.00000 -0.00012 0.00009 -0.00003 2.05721 A1 2.03266 -0.00005 -0.00033 0.00000 -0.00032 2.03234 A2 2.12741 0.00001 -0.00003 0.00008 0.00005 2.12746 A3 2.12310 0.00003 0.00036 -0.00008 0.00028 2.12338 A4 2.18080 -0.00005 0.00003 -0.00035 -0.00032 2.18049 A5 2.07282 0.00009 0.00046 0.00016 0.00061 2.07343 A6 2.02955 -0.00005 -0.00048 0.00019 -0.00029 2.02926 A7 1.99293 -0.00006 -0.00011 -0.00033 -0.00044 1.99249 A8 1.91145 0.00002 -0.00010 0.00008 -0.00002 1.91143 A9 1.90879 -0.00004 -0.00038 -0.00040 -0.00077 1.90801 A10 1.88600 0.00002 -0.00006 0.00052 0.00046 1.88646 A11 1.89333 0.00006 0.00049 -0.00004 0.00045 1.89378 A12 1.86714 0.00001 0.00019 0.00020 0.00039 1.86753 A13 1.89333 0.00006 0.00049 -0.00004 0.00046 1.89378 A14 1.88600 0.00002 -0.00006 0.00052 0.00046 1.88646 A15 1.99293 -0.00006 -0.00012 -0.00033 -0.00044 1.99249 A16 1.86714 0.00001 0.00019 0.00020 0.00039 1.86753 A17 1.90879 -0.00004 -0.00038 -0.00040 -0.00077 1.90801 A18 1.91145 0.00002 -0.00010 0.00008 -0.00002 1.91143 A19 2.18080 -0.00005 0.00003 -0.00034 -0.00031 2.18048 A20 2.02956 -0.00005 -0.00049 0.00019 -0.00029 2.02926 A21 2.07283 0.00009 0.00045 0.00016 0.00061 2.07343 A22 2.12741 0.00001 -0.00003 0.00007 0.00004 2.12746 A23 2.12310 0.00003 0.00036 -0.00008 0.00028 2.12338 A24 2.03266 -0.00005 -0.00033 0.00000 -0.00032 2.03234 D1 -3.13655 0.00000 -0.00018 -0.00061 -0.00080 -3.13735 D2 0.00083 0.00001 0.00022 0.00006 0.00028 0.00110 D3 0.01028 -0.00001 -0.00085 -0.00015 -0.00100 0.00928 D4 -3.13553 0.00000 -0.00044 0.00052 0.00008 -3.13545 D5 1.99001 0.00002 0.00559 0.00084 0.00643 1.99644 D6 -2.17580 0.00002 0.00535 0.00135 0.00671 -2.16909 D7 -0.13488 0.00002 0.00530 0.00142 0.00672 -0.12816 D8 -1.14746 0.00001 0.00519 0.00019 0.00538 -1.14209 D9 0.96992 0.00001 0.00495 0.00070 0.00565 0.97557 D10 3.01084 0.00001 0.00490 0.00076 0.00567 3.01650 D11 -3.07482 -0.00001 0.00368 0.00140 0.00508 -3.06974 D12 -1.05639 0.00005 0.00413 0.00189 0.00602 -1.05038 D13 1.07499 0.00004 0.00387 0.00216 0.00604 1.08103 D14 1.07698 -0.00001 0.00393 0.00112 0.00505 1.08204 D15 3.09540 0.00005 0.00438 0.00162 0.00600 3.10140 D16 -1.05639 0.00005 0.00412 0.00189 0.00601 -1.05038 D17 -0.94145 -0.00006 0.00348 0.00063 0.00412 -0.93733 D18 1.07698 -0.00001 0.00393 0.00112 0.00506 1.08204 D19 -3.07482 -0.00001 0.00368 0.00140 0.00508 -3.06974 D20 1.98999 0.00002 0.00560 0.00084 0.00644 1.99644 D21 -1.14748 0.00001 0.00520 0.00019 0.00539 -1.14209 D22 -0.13489 0.00002 0.00531 0.00142 0.00674 -0.12816 D23 3.01082 0.00001 0.00491 0.00077 0.00568 3.01650 D24 -2.17581 0.00002 0.00536 0.00136 0.00672 -2.16909 D25 0.96990 0.00001 0.00496 0.00070 0.00567 0.97557 D26 -3.13655 0.00000 -0.00018 -0.00061 -0.00080 -3.13735 D27 0.01028 -0.00001 -0.00085 -0.00015 -0.00100 0.00928 D28 0.00083 0.00001 0.00022 0.00006 0.00028 0.00110 D29 -3.13553 0.00000 -0.00045 0.00052 0.00008 -3.13545 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.022068 0.001800 NO RMS Displacement 0.006620 0.001200 NO Predicted change in Energy=-1.210877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788364 -0.364689 0.182827 2 1 0 -3.407123 -1.249555 0.307300 3 1 0 -3.245517 0.587529 0.446272 4 6 0 -1.537161 -0.438158 -0.273551 5 6 0 -0.619954 0.739231 -0.467221 6 1 0 -1.127574 -1.416288 -0.528909 7 6 0 0.619959 0.739294 0.467126 8 1 0 -0.263685 0.760158 -1.507181 9 1 0 -1.180988 1.667640 -0.301512 10 1 0 1.180998 1.667676 0.301285 11 1 0 0.263690 0.760370 1.507082 12 6 0 1.537161 -0.438127 0.273622 13 6 0 2.788364 -0.364728 -0.182767 14 1 0 1.127570 -1.416219 0.529120 15 1 0 3.407120 -1.249613 -0.307115 16 1 0 3.245520 0.587452 -0.446348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086897 0.000000 3 H 1.088629 1.849408 0.000000 4 C 1.333862 2.119555 2.118646 0.000000 5 C 2.518572 3.510480 2.784074 1.504999 0.000000 6 H 2.090610 2.433802 3.074401 1.090737 2.215343 7 C 3.593921 4.494269 3.868510 2.566741 1.552542 8 H 3.239662 4.148794 3.568907 2.139987 1.099491 9 H 2.636020 3.719726 2.447060 2.135890 1.097343 10 H 4.460984 5.437015 4.558703 3.486167 2.167035 11 H 3.512043 4.353637 3.670113 2.801819 2.163134 12 C 4.327100 5.010538 4.894465 3.122635 2.566742 13 C 5.588698 6.277511 6.140863 4.327100 3.593920 14 H 4.069419 4.543174 4.811004 2.949860 2.948304 15 H 6.277512 6.841887 6.942641 5.010539 4.494270 16 H 6.140862 6.942640 6.552124 4.894463 3.868509 6 7 8 9 10 6 H 0.000000 7 C 2.948303 0.000000 8 H 2.537762 2.163134 0.000000 9 H 3.092761 2.167035 1.765957 0.000000 10 H 3.940757 1.097343 2.486211 2.437692 0.000000 11 H 3.289182 1.099491 3.060050 2.486211 1.765957 12 C 2.949858 1.504999 2.801819 3.486168 2.135890 13 C 4.069418 2.518572 3.512042 4.460983 2.636019 14 H 2.491004 2.215343 3.289183 3.940758 3.092761 15 H 4.543173 3.510480 4.353637 5.437015 3.719724 16 H 4.811002 2.784073 3.670111 4.558701 2.447058 11 12 13 14 15 11 H 0.000000 12 C 2.139988 0.000000 13 C 3.239662 1.333862 0.000000 14 H 2.537763 1.090737 2.090610 0.000000 15 H 4.148795 2.119555 1.086897 2.433802 0.000000 16 H 3.568907 2.118646 1.088629 3.074401 1.849408 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 -2.788237 -0.363319 0.184725 2 1 0 -3.406908 -1.248195 0.309563 3 1 0 -3.245210 0.588880 0.448554 4 6 0 -1.537349 -0.436753 -0.272523 5 6 0 -0.620279 0.740652 -0.466745 6 1 0 -1.127937 -1.414864 -0.528234 7 6 0 0.620279 0.740652 0.466745 8 1 0 -0.264730 0.761654 -1.506948 9 1 0 -1.181201 1.669048 -0.300581 10 1 0 1.181201 1.669047 0.300582 11 1 0 0.264730 0.761654 1.506949 12 6 0 1.537350 -0.436754 0.272524 13 6 0 2.788236 -0.363319 -0.184726 14 1 0 1.127938 -1.414864 0.528235 15 1 0 3.406909 -1.248194 -0.309564 16 1 0 3.245208 0.588880 -0.448555 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2518573 1.5971246 1.4940427 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 214.4311542529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=19758631. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610519140 A.U. after 9 cycles Convg = 0.9879D-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 0.000017468 -0.000000405 -0.000014436 2 1 -0.000009293 -0.000001255 0.000010990 3 1 -0.000002710 0.000003771 0.000001111 4 6 -0.000019149 -0.000026378 -0.000006029 5 6 0.000018402 0.000026954 0.000003716 6 1 0.000000961 -0.000003085 0.000004393 7 6 -0.000018393 0.000026857 -0.000003724 8 1 0.000007621 -0.000000800 0.000012370 9 1 -0.000012143 0.000001192 -0.000001752 10 1 0.000012131 0.000001233 0.000001749 11 1 -0.000007586 -0.000000813 -0.000012377 12 6 0.000019150 -0.000026249 0.000006045 13 6 -0.000017469 -0.000000389 0.000014462 14 1 -0.000000977 -0.000003109 -0.000004402 15 1 0.000009267 -0.000001274 -0.000010993 16 1 0.000002720 0.000003751 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026954 RMS 0.000011745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029121 RMS 0.000009108 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.44D-06 DEPred=-1.21D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 2.69D-02 DXNew= 6.2871D-01 8.0715D-02 Trust test= 1.19D+00 RLast= 2.69D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00304 0.00636 0.01688 0.01700 Eigenvalues --- 0.03149 0.03194 0.03195 0.03206 0.03903 Eigenvalues --- 0.04063 0.05065 0.05384 0.09498 0.09534 Eigenvalues --- 0.12837 0.12980 0.15312 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21073 0.21993 Eigenvalues --- 0.22000 0.22095 0.27756 0.30029 0.31365 Eigenvalues --- 0.35254 0.35370 0.35442 0.35531 0.36521 Eigenvalues --- 0.36612 0.36633 0.36702 0.36800 0.38199 Eigenvalues --- 0.62833 0.67419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.47495114D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99358 0.05317 -0.05514 -0.00162 0.01001 Iteration 1 RMS(Cart)= 0.00048357 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05394 0.00001 0.00001 0.00002 0.00002 2.05396 R2 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 R3 2.52063 -0.00001 0.00003 -0.00005 -0.00001 2.52062 R4 2.84404 0.00003 0.00010 0.00002 0.00012 2.84416 R5 2.06119 0.00000 -0.00001 0.00001 0.00000 2.06119 R6 2.93388 -0.00001 0.00005 -0.00007 -0.00002 2.93386 R7 2.07774 -0.00001 -0.00004 0.00000 -0.00004 2.07770 R8 2.07368 0.00001 -0.00002 0.00004 0.00001 2.07369 R9 2.07368 0.00001 -0.00002 0.00004 0.00001 2.07369 R10 2.07774 -0.00001 -0.00004 0.00000 -0.00004 2.07770 R11 2.84404 0.00003 0.00010 0.00002 0.00012 2.84416 R12 2.52063 -0.00001 0.00003 -0.00005 -0.00001 2.52062 R13 2.06119 0.00000 -0.00001 0.00001 0.00000 2.06119 R14 2.05394 0.00001 0.00001 0.00002 0.00002 2.05396 R15 2.05721 0.00000 0.00000 0.00001 0.00001 2.05722 A1 2.03234 -0.00001 -0.00004 -0.00002 -0.00006 2.03228 A2 2.12746 0.00001 0.00001 0.00008 0.00009 2.12754 A3 2.12338 -0.00001 0.00004 -0.00006 -0.00003 2.12335 A4 2.18049 -0.00002 -0.00001 -0.00009 -0.00010 2.18039 A5 2.07343 0.00001 0.00007 -0.00002 0.00006 2.07349 A6 2.02926 0.00001 -0.00006 0.00010 0.00004 2.02930 A7 1.99249 -0.00001 -0.00009 -0.00001 -0.00010 1.99239 A8 1.91143 0.00001 0.00000 0.00005 0.00006 1.91149 A9 1.90801 -0.00001 -0.00002 -0.00005 -0.00007 1.90795 A10 1.88646 -0.00001 -0.00001 -0.00006 -0.00008 1.88639 A11 1.89378 0.00001 0.00006 0.00007 0.00013 1.89391 A12 1.86753 0.00000 0.00006 0.00000 0.00007 1.86759 A13 1.89378 0.00001 0.00006 0.00007 0.00013 1.89391 A14 1.88646 -0.00001 -0.00001 -0.00006 -0.00008 1.88639 A15 1.99249 -0.00001 -0.00009 -0.00001 -0.00010 1.99239 A16 1.86753 0.00000 0.00006 0.00000 0.00007 1.86759 A17 1.90801 -0.00001 -0.00002 -0.00005 -0.00007 1.90795 A18 1.91143 0.00001 0.00000 0.00005 0.00006 1.91149 A19 2.18048 -0.00002 -0.00001 -0.00009 -0.00010 2.18039 A20 2.02926 0.00001 -0.00006 0.00010 0.00004 2.02930 A21 2.07343 0.00001 0.00007 -0.00002 0.00006 2.07349 A22 2.12746 0.00001 0.00001 0.00008 0.00009 2.12754 A23 2.12338 -0.00001 0.00004 -0.00006 -0.00003 2.12335 A24 2.03234 -0.00001 -0.00004 -0.00002 -0.00006 2.03228 D1 -3.13735 0.00001 0.00005 0.00033 0.00038 -3.13697 D2 0.00110 0.00000 0.00003 0.00004 0.00007 0.00118 D3 0.00928 0.00000 0.00000 0.00013 0.00013 0.00941 D4 -3.13545 0.00000 -0.00002 -0.00016 -0.00018 -3.13563 D5 1.99644 0.00000 0.00011 0.00000 0.00011 1.99655 D6 -2.16909 -0.00001 0.00003 -0.00005 -0.00002 -2.16911 D7 -0.12816 0.00000 0.00010 -0.00005 0.00006 -0.12810 D8 -1.14209 0.00001 0.00013 0.00028 0.00041 -1.14167 D9 0.97557 0.00000 0.00005 0.00023 0.00029 0.97586 D10 3.01650 0.00000 0.00012 0.00024 0.00036 3.01686 D11 -3.06974 0.00000 0.00016 0.00025 0.00040 -3.06934 D12 -1.05038 0.00000 0.00025 0.00025 0.00051 -1.04987 D13 1.08103 0.00000 0.00019 0.00027 0.00046 1.08149 D14 1.08204 0.00000 0.00022 0.00023 0.00045 1.08249 D15 3.10140 0.00000 0.00032 0.00024 0.00056 3.10196 D16 -1.05038 0.00000 0.00025 0.00025 0.00051 -1.04987 D17 -0.93733 0.00000 0.00012 0.00023 0.00035 -0.93698 D18 1.08204 0.00000 0.00022 0.00023 0.00045 1.08249 D19 -3.06974 0.00000 0.00016 0.00025 0.00040 -3.06934 D20 1.99644 0.00000 0.00011 0.00000 0.00011 1.99654 D21 -1.14209 0.00001 0.00013 0.00028 0.00041 -1.14168 D22 -0.12816 0.00000 0.00010 -0.00004 0.00006 -0.12810 D23 3.01650 0.00000 0.00012 0.00024 0.00036 3.01686 D24 -2.16909 -0.00001 0.00003 -0.00005 -0.00002 -2.16911 D25 0.97557 0.00000 0.00005 0.00023 0.00029 0.97586 D26 -3.13735 0.00001 0.00005 0.00033 0.00038 -3.13697 D27 0.00928 0.00000 0.00000 0.00013 0.00013 0.00941 D28 0.00110 0.00000 0.00003 0.00004 0.00007 0.00118 D29 -3.13545 0.00000 -0.00002 -0.00016 -0.00018 -3.13563 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001506 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-2.621181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3339 -DE/DX = 0.0 ! ! R4 R(4,5) 1.505 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5525 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0973 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0973 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0995 -DE/DX = 0.0 ! ! R11 R(7,12) 1.505 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3339 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0907 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0869 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4444 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8942 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6608 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9326 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.799 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2681 -DE/DX = 0.0 ! ! A7 A(4,5,7) 114.1613 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.5169 -DE/DX = 0.0 ! ! A9 A(4,5,9) 109.3212 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.0864 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.5057 -DE/DX = 0.0 ! ! A12 A(8,5,9) 107.0014 -DE/DX = 0.0 ! ! A13 A(5,7,10) 108.5057 -DE/DX = 0.0 ! ! A14 A(5,7,11) 108.0863 -DE/DX = 0.0 ! ! A15 A(5,7,12) 114.1613 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.0014 -DE/DX = 0.0 ! ! A17 A(10,7,12) 109.3211 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.5169 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.9326 -DE/DX = 0.0 ! ! A20 A(7,12,14) 116.2681 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7991 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8943 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6607 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4444 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7568 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0633 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.5316 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.6483 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 114.3875 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -124.2797 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -7.3429 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -65.4367 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 55.8961 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 172.833 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -175.8834 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -60.1822 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 61.9384 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 61.996 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) 177.6972 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -60.1822 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -53.7051 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 61.996 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -175.8833 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) 114.3874 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) -65.4368 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -7.3429 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 172.8329 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -124.2798 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 55.896 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.7568 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.5316 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0633 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.6483 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.788364 -0.364689 0.182827 2 1 0 -3.407123 -1.249555 0.307300 3 1 0 -3.245517 0.587529 0.446272 4 6 0 -1.537161 -0.438158 -0.273551 5 6 0 -0.619954 0.739231 -0.467221 6 1 0 -1.127574 -1.416288 -0.528909 7 6 0 0.619959 0.739294 0.467126 8 1 0 -0.263685 0.760158 -1.507181 9 1 0 -1.180988 1.667640 -0.301512 10 1 0 1.180998 1.667676 0.301285 11 1 0 0.263690 0.760370 1.507082 12 6 0 1.537161 -0.438127 0.273622 13 6 0 2.788364 -0.364728 -0.182767 14 1 0 1.127570 -1.416219 0.529120 15 1 0 3.407120 -1.249613 -0.307115 16 1 0 3.245520 0.587452 -0.446348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086897 0.000000 3 H 1.088629 1.849408 0.000000 4 C 1.333862 2.119555 2.118646 0.000000 5 C 2.518572 3.510480 2.784074 1.504999 0.000000 6 H 2.090610 2.433802 3.074401 1.090737 2.215343 7 C 3.593921 4.494269 3.868510 2.566741 1.552542 8 H 3.239662 4.148794 3.568907 2.139987 1.099491 9 H 2.636020 3.719726 2.447060 2.135890 1.097343 10 H 4.460984 5.437015 4.558703 3.486167 2.167035 11 H 3.512043 4.353637 3.670113 2.801819 2.163134 12 C 4.327100 5.010538 4.894465 3.122635 2.566742 13 C 5.588698 6.277511 6.140863 4.327100 3.593920 14 H 4.069419 4.543174 4.811004 2.949860 2.948304 15 H 6.277512 6.841887 6.942641 5.010539 4.494270 16 H 6.140862 6.942640 6.552124 4.894463 3.868509 6 7 8 9 10 6 H 0.000000 7 C 2.948303 0.000000 8 H 2.537762 2.163134 0.000000 9 H 3.092761 2.167035 1.765957 0.000000 10 H 3.940757 1.097343 2.486211 2.437692 0.000000 11 H 3.289182 1.099491 3.060050 2.486211 1.765957 12 C 2.949858 1.504999 2.801819 3.486168 2.135890 13 C 4.069418 2.518572 3.512042 4.460983 2.636019 14 H 2.491004 2.215343 3.289183 3.940758 3.092761 15 H 4.543173 3.510480 4.353637 5.437015 3.719724 16 H 4.811002 2.784073 3.670111 4.558701 2.447058 11 12 13 14 15 11 H 0.000000 12 C 2.139988 0.000000 13 C 3.239662 1.333862 0.000000 14 H 2.537763 1.090737 2.090610 0.000000 15 H 4.148795 2.119555 1.086897 2.433802 0.000000 16 H 3.568907 2.118646 1.088629 3.074401 1.849408 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 -2.788237 -0.363319 0.184725 2 1 0 -3.406908 -1.248195 0.309563 3 1 0 -3.245210 0.588880 0.448554 4 6 0 -1.537349 -0.436753 -0.272523 5 6 0 -0.620279 0.740652 -0.466745 6 1 0 -1.127937 -1.414864 -0.528234 7 6 0 0.620279 0.740652 0.466745 8 1 0 -0.264730 0.761654 -1.506948 9 1 0 -1.181201 1.669048 -0.300581 10 1 0 1.181201 1.669047 0.300582 11 1 0 0.264730 0.761654 1.506949 12 6 0 1.537350 -0.436754 0.272524 13 6 0 2.788236 -0.363319 -0.184726 14 1 0 1.127938 -1.414864 0.528235 15 1 0 3.406909 -1.248194 -0.309564 16 1 0 3.245208 0.588880 -0.448555 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2518573 1.5971246 1.4940427 ********************************************************************** 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 -- -10.18743 -10.18725 -10.18651 -10.18651 -10.17641 Alpha occ. eigenvalues -- -10.17641 -0.80859 -0.76618 -0.70951 -0.63070 Alpha occ. eigenvalues -- -0.56684 -0.53422 -0.47435 -0.45990 -0.43868 Alpha occ. eigenvalues -- -0.39837 -0.39750 -0.38283 -0.36082 -0.33408 Alpha occ. eigenvalues -- -0.32353 -0.26027 -0.24584 Alpha virt. eigenvalues -- 0.01863 0.02480 0.11127 0.11708 0.13411 Alpha virt. eigenvalues -- 0.14359 0.15253 0.16377 0.17407 0.19207 Alpha virt. eigenvalues -- 0.19484 0.20633 0.24950 0.28733 0.31694 Alpha virt. eigenvalues -- 0.36279 0.38318 0.48002 0.51550 0.52765 Alpha virt. eigenvalues -- 0.54100 0.56520 0.57678 0.60097 0.62510 Alpha virt. eigenvalues -- 0.64584 0.64771 0.66558 0.69307 0.69329 Alpha virt. eigenvalues -- 0.76278 0.76426 0.79321 0.84262 0.84925 Alpha virt. eigenvalues -- 0.85622 0.88028 0.90181 0.92108 0.92508 Alpha virt. eigenvalues -- 0.93954 0.95597 0.96139 0.98621 1.10415 Alpha virt. eigenvalues -- 1.12436 1.18819 1.23916 1.29482 1.35705 Alpha virt. eigenvalues -- 1.43646 1.46416 1.51497 1.56685 1.62291 Alpha virt. eigenvalues -- 1.69370 1.74723 1.81465 1.81525 1.88486 Alpha virt. eigenvalues -- 1.88991 1.93397 1.99534 1.99917 2.06093 Alpha virt. eigenvalues -- 2.08729 2.14730 2.20530 2.24031 2.24229 Alpha virt. eigenvalues -- 2.34430 2.37914 2.42522 2.44369 2.52536 Alpha virt. eigenvalues -- 2.55420 2.64134 2.76455 2.79740 2.86124 Alpha virt. eigenvalues -- 2.89801 4.09629 4.12996 4.18187 4.33207 Alpha virt. eigenvalues -- 4.42812 4.50004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006712 0.365925 0.368323 0.686560 -0.035373 -0.047446 2 H 0.365925 0.568780 -0.043835 -0.025722 0.005007 -0.008075 3 H 0.368323 -0.043835 0.574921 -0.035345 -0.012035 0.006060 4 C 0.686560 -0.025722 -0.035345 4.771463 0.399877 0.367321 5 C -0.035373 0.005007 -0.012035 0.399877 5.051864 -0.056054 6 H -0.047446 -0.008075 0.006060 0.367321 -0.056054 0.604025 7 C -0.001638 -0.000114 0.000143 -0.046965 0.350621 -0.003104 8 H 0.001428 -0.000213 0.000154 -0.034350 0.361997 -0.002020 9 H -0.007010 0.000071 0.007152 -0.039692 0.361651 0.005390 10 H -0.000016 0.000003 -0.000023 0.004836 -0.030653 -0.000079 11 H 0.002010 -0.000053 0.000089 -0.001994 -0.043500 0.000080 12 C 0.000035 0.000004 0.000022 -0.004737 -0.046965 0.004270 13 C -0.000004 0.000000 0.000000 0.000035 -0.001638 0.000223 14 H 0.000223 0.000002 0.000000 0.004270 -0.003104 0.001544 15 H 0.000000 0.000000 0.000000 0.000004 -0.000114 0.000002 16 H 0.000000 0.000000 0.000000 0.000022 0.000143 0.000000 7 8 9 10 11 12 1 C -0.001638 0.001428 -0.007010 -0.000016 0.002010 0.000035 2 H -0.000114 -0.000213 0.000071 0.000003 -0.000053 0.000004 3 H 0.000143 0.000154 0.007152 -0.000023 0.000089 0.000022 4 C -0.046965 -0.034350 -0.039692 0.004836 -0.001994 -0.004737 5 C 0.350621 0.361997 0.361651 -0.030653 -0.043500 -0.046965 6 H -0.003104 -0.002020 0.005390 -0.000079 0.000080 0.004270 7 C 5.051864 -0.043500 -0.030653 0.361651 0.361997 0.399877 8 H -0.043500 0.598554 -0.033790 -0.002880 0.006278 -0.001994 9 H -0.030653 -0.033790 0.600000 -0.003335 -0.002880 0.004836 10 H 0.361651 -0.002880 -0.003335 0.600000 -0.033790 -0.039692 11 H 0.361997 0.006278 -0.002880 -0.033790 0.598554 -0.034350 12 C 0.399877 -0.001994 0.004836 -0.039692 -0.034350 4.771463 13 C -0.035373 0.002010 -0.000016 -0.007010 0.001428 0.686560 14 H -0.056054 0.000080 -0.000079 0.005390 -0.002020 0.367321 15 H 0.005007 -0.000053 0.000003 0.000071 -0.000213 -0.025722 16 H -0.012035 0.000089 -0.000023 0.007152 0.000154 -0.035345 13 14 15 16 1 C -0.000004 0.000223 0.000000 0.000000 2 H 0.000000 0.000002 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000035 0.004270 0.000004 0.000022 5 C -0.001638 -0.003104 -0.000114 0.000143 6 H 0.000223 0.001544 0.000002 0.000000 7 C -0.035373 -0.056054 0.005007 -0.012035 8 H 0.002010 0.000080 -0.000053 0.000089 9 H -0.000016 -0.000079 0.000003 -0.000023 10 H -0.007010 0.005390 0.000071 0.007152 11 H 0.001428 -0.002020 -0.000213 0.000154 12 C 0.686560 0.367321 -0.025722 -0.035345 13 C 5.006711 -0.047446 0.365925 0.368323 14 H -0.047446 0.604025 -0.008075 0.006060 15 H 0.365925 -0.008075 0.568780 -0.043835 16 H 0.368323 0.006060 -0.043835 0.574921 Mulliken atomic charges: 1 1 C -0.339729 2 H 0.138218 3 H 0.134373 4 C -0.045583 5 C -0.301724 6 H 0.127864 7 C -0.301724 8 H 0.148207 9 H 0.138375 10 H 0.138375 11 H 0.148207 12 C -0.045583 13 C -0.339729 14 H 0.127864 15 H 0.138218 16 H 0.134373 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067139 4 C 0.082281 5 C -0.015142 7 C -0.015142 12 C 0.082281 13 C -0.067139 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 837.8979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1382 Z= 0.0000 Tot= 0.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2596 YY= -35.9793 ZZ= -40.1910 XY= 0.0000 XZ= -1.5334 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1163 YY= 2.1640 ZZ= -2.0477 XY= 0.0000 XZ= -1.5334 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5809 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.5257 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2291 YYZ= 0.0000 XYZ= -0.6588 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -884.9247 YYYY= -151.3619 ZZZZ= -87.1787 XXXY= 0.0000 XXXZ= -26.2937 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.2522 ZZZY= 0.0000 XXYY= -162.4645 XXZZ= -182.2510 YYZZ= -42.1287 XXYZ= 0.0000 YYXZ= -1.4310 ZZXY= 0.0000 N-N= 2.144311542529D+02 E-N=-9.708323347767D+02 KE= 2.322210667850D+02 1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\09-Dec-2011 \0\\# opt b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1\C ,-2.7883637699,-0.3646894577,0.182826828\H,-3.4071234785,-1.2495552853 ,0.3072997258\H,-3.2455172076,0.5875290349,0.4462721573\C,-1.537160746 8,-0.4381583888,-0.2735507612\C,-0.6199535782,0.7392307718,-0.46722144 07\H,-1.1275739525,-1.4162879965,-0.5289088648\C,0.6199589268,0.739293 7532,0.4671260133\H,-0.2636852352,0.7601583473,-1.5071805576\H,-1.1809 879106,1.6676398213,-0.3015115822\H,1.1809980631,1.6676763794,0.301284 7997\H,0.2636904342,0.7603703357,1.5070820916\C,1.5371606663,-0.438127 2896,0.2736219153\C,2.7883635289,-0.3647279231,-0.1827673676\H,1.12757 01717,-1.4162188107,0.5291197035\H,3.4071202366,-1.2496134382,-0.30711 51025\H,3.2455199617,0.5874516564,-0.4463481778\\Version=EM64L-G09RevB .01\State=1-A\HF=-234.6105191\RMSD=9.879e-09\RMSF=1.174e-05\Dipole=0.0 000006,0.0543678,-0.0000037\Quadrupole=-0.0849112,1.608907,-1.5239958, -0.0000777,-1.1390645,-0.0002207\PG=C01 [X(C6H10)]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 31.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 9 16:51:41 2011.