Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22987/Gau-27272.inp -scrdir=/home/scan-user-1/run/22987/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 27273. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 18-Dec-2009 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %mem=3600MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3261834.cx1/rwf ---------------------------------------------------------------- # opt=(ts,noeigen,modredundant) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- chair optimization 6-31G(d) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97711 1.20615 0.25678 H 1.30047 2.12578 -0.19877 H 0.82289 1.27804 1.31748 C 1.41266 0.00008 -0.27769 H 1.80427 0.0001 -1.27974 H 1.30073 -2.12562 -0.19865 H 0.82293 -1.27783 1.3175 C -0.97729 1.20601 -0.25678 H -1.30079 2.1256 0.19876 H -0.82306 1.2779 -1.31748 C -1.41266 -0.00013 0.27769 H -1.80428 -0.00017 1.27974 H -1.3004 -2.12582 0.19864 H -0.82273 -1.27793 -1.3175 C -0.97706 -1.20613 -0.25682 C 0.97725 -1.20599 0.25682 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3892 estimate D2E/DX2 ! ! R4 R(1,8) 2.0207 estimate D2E/DX2 ! ! R5 R(1,9) 2.4571 estimate D2E/DX2 ! ! R6 R(1,10) 2.3925 estimate D2E/DX2 ! ! R7 R(2,8) 2.4571 estimate D2E/DX2 ! ! R8 R(3,8) 2.3925 estimate D2E/DX2 ! ! R9 R(4,5) 1.0759 estimate D2E/DX2 ! ! R10 R(4,16) 1.3892 estimate D2E/DX2 ! ! R11 R(6,15) 2.4571 estimate D2E/DX2 ! ! R12 R(6,16) 1.076 estimate D2E/DX2 ! ! R13 R(7,15) 2.3924 estimate D2E/DX2 ! ! R14 R(7,16) 1.0743 estimate D2E/DX2 ! ! R15 R(8,9) 1.076 estimate D2E/DX2 ! ! R16 R(8,10) 1.0743 estimate D2E/DX2 ! ! R17 R(8,11) 1.3892 estimate D2E/DX2 ! ! R18 R(11,12) 1.0759 estimate D2E/DX2 ! ! R19 R(11,15) 1.3892 estimate D2E/DX2 ! ! R20 R(13,15) 1.076 estimate D2E/DX2 ! ! R21 R(13,16) 2.4571 estimate D2E/DX2 ! ! R22 R(14,15) 1.0743 estimate D2E/DX2 ! ! R23 R(14,16) 2.3924 estimate D2E/DX2 ! ! R24 R(15,16) 2.0207 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8267 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0048 estimate D2E/DX2 ! ! A3 A(3,1,4) 118.8798 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1927 estimate D2E/DX2 ! ! A5 A(1,4,16) 120.4921 estimate D2E/DX2 ! ! A6 A(5,4,16) 118.1946 estimate D2E/DX2 ! ! A7 A(9,8,10) 113.8271 estimate D2E/DX2 ! ! A8 A(9,8,11) 119.0051 estimate D2E/DX2 ! ! A9 A(10,8,11) 118.8793 estimate D2E/DX2 ! ! A10 A(8,11,12) 118.193 estimate D2E/DX2 ! ! A11 A(8,11,15) 120.4915 estimate D2E/DX2 ! ! A12 A(12,11,15) 118.1948 estimate D2E/DX2 ! ! A13 A(11,15,13) 119.0069 estimate D2E/DX2 ! ! A14 A(11,15,14) 118.8799 estimate D2E/DX2 ! ! A15 A(13,15,14) 113.8269 estimate D2E/DX2 ! ! A16 A(4,16,6) 119.0067 estimate D2E/DX2 ! ! A17 A(4,16,7) 118.8804 estimate D2E/DX2 ! ! A18 A(6,16,7) 113.8268 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -18.0695 estimate D2E/DX2 ! ! D2 D(2,1,4,16) -177.7463 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -164.5096 estimate D2E/DX2 ! ! D4 D(3,1,4,16) 35.8136 estimate D2E/DX2 ! ! D5 D(1,4,16,6) 177.7486 estimate D2E/DX2 ! ! D6 D(1,4,16,7) -35.8066 estimate D2E/DX2 ! ! D7 D(5,4,16,6) 18.0722 estimate D2E/DX2 ! ! D8 D(5,4,16,7) 164.517 estimate D2E/DX2 ! ! D9 D(9,8,11,12) -18.0702 estimate D2E/DX2 ! ! D10 D(9,8,11,15) -177.7466 estimate D2E/DX2 ! ! D11 D(10,8,11,12) -164.5108 estimate D2E/DX2 ! ! D12 D(10,8,11,15) 35.8128 estimate D2E/DX2 ! ! D13 D(8,11,15,13) 177.7487 estimate D2E/DX2 ! ! D14 D(8,11,15,14) -35.8068 estimate D2E/DX2 ! ! D15 D(12,11,15,13) 18.0727 estimate D2E/DX2 ! ! D16 D(12,11,15,14) 164.5171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977105 1.206149 0.256782 2 1 0 1.300465 2.125784 -0.198772 3 1 0 0.822886 1.278038 1.317480 4 6 0 1.412656 0.000079 -0.277692 5 1 0 1.804272 0.000099 -1.279741 6 1 0 1.300727 -2.125625 -0.198651 7 1 0 0.822930 -1.277828 1.317501 8 6 0 -0.977289 1.206007 -0.256780 9 1 0 -1.300793 2.125597 0.198760 10 1 0 -0.823063 1.277903 -1.317476 11 6 0 -1.412663 -0.000130 0.277694 12 1 0 -1.804283 -0.000172 1.279741 13 1 0 -1.300397 -2.125817 0.198638 14 1 0 -0.822727 -1.277927 -1.317502 15 6 0 -0.977064 -1.206125 -0.256819 16 6 0 0.977252 -1.205988 0.256817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074259 1.801603 0.000000 4 C 1.389234 2.130127 2.127341 0.000000 5 H 2.121241 2.437387 3.056436 1.075856 0.000000 6 H 3.378293 4.251409 3.756581 2.130115 2.437419 7 H 2.705372 3.756554 2.555866 2.127314 3.056435 8 C 2.020743 2.457137 2.392512 2.677039 3.199648 9 H 2.457147 2.631459 2.545566 3.479603 4.042912 10 H 2.392496 2.545539 3.106789 2.777125 2.921831 11 C 2.677039 3.479597 2.777147 2.879388 3.574111 12 H 3.199653 4.042914 2.921860 3.574114 4.424095 13 H 4.036384 4.999853 4.164897 3.479508 4.042783 14 H 3.447956 4.164703 4.022950 2.776948 2.921626 15 C 3.146685 4.036351 3.448087 2.676962 3.199559 16 C 2.412137 3.378274 2.705406 1.389199 2.121230 6 7 8 9 10 6 H 0.000000 7 H 1.801601 0.000000 8 C 4.036397 3.447983 0.000000 9 H 4.999873 4.164743 1.076019 0.000000 10 H 4.164883 4.022954 1.074258 1.801606 0.000000 11 C 3.479528 2.776974 1.389236 2.130131 2.127337 12 H 4.042806 2.921657 2.121245 2.437399 3.056436 13 H 2.631290 2.545478 3.378292 4.251414 3.756563 14 H 2.545481 3.106675 2.705355 3.756537 2.555830 15 C 2.457070 2.392405 2.412132 3.378272 2.705385 16 C 1.076020 1.074256 3.146702 4.036375 3.448079 11 12 13 14 15 11 C 0.000000 12 H 1.075855 0.000000 13 H 2.130117 2.437427 0.000000 14 H 2.127309 3.056433 1.801602 0.000000 15 C 1.389199 2.121233 1.076020 1.074256 0.000000 16 C 2.676980 3.199579 2.457063 2.392401 2.020687 16 16 C 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 0.977105 1.206149 0.256782 2 1 0 1.300465 2.125784 -0.198772 3 1 0 0.822886 1.278038 1.317480 4 6 0 1.412656 0.000079 -0.277692 5 1 0 1.804272 0.000099 -1.279741 6 1 0 1.300727 -2.125625 -0.198651 7 1 0 0.822930 -1.277828 1.317501 8 6 0 -0.977289 1.206007 -0.256780 9 1 0 -1.300793 2.125597 0.198760 10 1 0 -0.823063 1.277903 -1.317476 11 6 0 -1.412663 -0.000130 0.277694 12 1 0 -1.804283 -0.000172 1.279741 13 1 0 -1.300397 -2.125817 0.198638 14 1 0 -0.822727 -1.277927 -1.317502 15 6 0 -0.977064 -1.206125 -0.256819 16 6 0 0.977252 -1.205988 0.256817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911854 4.0329260 2.4715623 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 231.7569699883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554466114 A.U. after 13 cycles Convg = 0.3807D-08 -V/T = 2.0088 ********************************************************************** 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 -- -10.18064 -10.18064 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80947 -0.75415 -0.69864 -0.63358 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40538 -0.37426 -0.36276 -0.35925 -0.35144 Alpha occ. eigenvalues -- -0.33796 -0.25138 -0.19868 Alpha virt. eigenvalues -- 0.00319 0.05034 0.11103 0.11485 0.13348 Alpha virt. eigenvalues -- 0.14410 0.15285 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20556 0.22951 0.31508 0.32010 Alpha virt. eigenvalues -- 0.36211 0.36531 0.50416 0.50718 0.51344 Alpha virt. eigenvalues -- 0.52549 0.57455 0.57526 0.60767 0.63212 Alpha virt. eigenvalues -- 0.63414 0.65708 0.67287 0.73323 0.75331 Alpha virt. eigenvalues -- 0.80032 0.81748 0.82565 0.85341 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88487 0.91301 0.95031 0.95381 Alpha virt. eigenvalues -- 0.96033 0.97168 0.99104 1.07670 1.17180 Alpha virt. eigenvalues -- 1.18937 1.22740 1.23588 1.38020 1.39791 Alpha virt. eigenvalues -- 1.41890 1.54292 1.56250 1.56330 1.73335 Alpha virt. eigenvalues -- 1.74433 1.74791 1.79704 1.81800 1.90149 Alpha virt. eigenvalues -- 1.99393 2.02600 2.04821 2.07411 2.08757 Alpha virt. eigenvalues -- 2.10254 2.24481 2.27069 2.27306 2.27758 Alpha virt. eigenvalues -- 2.30209 2.31002 2.33058 2.50898 2.54265 Alpha virt. eigenvalues -- 2.60298 2.60515 2.77899 2.81355 2.86805 Alpha virt. eigenvalues -- 2.89755 4.17402 4.27045 4.28244 4.41846 Alpha virt. eigenvalues -- 4.42263 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088280 0.362198 0.377032 0.566680 -0.054908 0.005827 2 H 0.362198 0.574647 -0.042431 -0.028278 -0.007557 -0.000231 3 H 0.377032 -0.042431 0.571777 -0.033452 0.005997 -0.000096 4 C 0.566680 -0.028278 -0.033452 4.786161 0.379943 -0.028277 5 H -0.054908 -0.007557 0.005997 0.379943 0.617821 -0.007557 6 H 0.005827 -0.000231 -0.000096 -0.028277 -0.007557 0.574645 7 H -0.009277 -0.000096 0.005323 -0.033452 0.005998 -0.042431 8 C 0.137354 -0.008714 -0.020613 -0.038289 -0.001123 0.000595 9 H -0.008713 -0.000772 -0.002026 0.001936 -0.000045 -0.000002 10 H -0.020614 -0.002026 0.002257 -0.006972 0.001550 -0.000044 11 C -0.038290 0.001936 -0.006971 -0.052383 -0.000374 0.001936 12 H -0.001123 -0.000045 0.001550 -0.000374 0.000027 -0.000045 13 H 0.000595 -0.000002 -0.000044 0.001936 -0.000045 -0.000772 14 H -0.000204 -0.000044 0.000080 -0.006974 0.001551 -0.002026 15 C -0.023412 0.000595 -0.000205 -0.038297 -0.001124 -0.008715 16 C -0.046259 0.005827 -0.009276 0.566699 -0.054909 0.362198 7 8 9 10 11 12 1 C -0.009277 0.137354 -0.008713 -0.020614 -0.038290 -0.001123 2 H -0.000096 -0.008714 -0.000772 -0.002026 0.001936 -0.000045 3 H 0.005323 -0.020613 -0.002026 0.002257 -0.006971 0.001550 4 C -0.033452 -0.038289 0.001936 -0.006972 -0.052383 -0.000374 5 H 0.005998 -0.001123 -0.000045 0.001550 -0.000374 0.000027 6 H -0.042431 0.000595 -0.000002 -0.000044 0.001936 -0.000045 7 H 0.571781 -0.000204 -0.000044 0.000080 -0.006974 0.001551 8 C -0.000204 5.088279 0.362198 0.377033 0.566678 -0.054908 9 H -0.000044 0.362198 0.574645 -0.042431 -0.028278 -0.007556 10 H 0.000080 0.377033 -0.042431 0.571778 -0.033452 0.005997 11 C -0.006974 0.566678 -0.028278 -0.033452 4.786162 0.379943 12 H 0.001551 -0.054908 -0.007556 0.005997 0.379943 0.617820 13 H -0.002026 0.005827 -0.000231 -0.000096 -0.028278 -0.007557 14 H 0.002258 -0.009277 -0.000096 0.005323 -0.033452 0.005998 15 C -0.020619 -0.046259 0.005827 -0.009277 0.566699 -0.054909 16 C 0.377034 -0.023411 0.000595 -0.000205 -0.038295 -0.001124 13 14 15 16 1 C 0.000595 -0.000204 -0.023412 -0.046259 2 H -0.000002 -0.000044 0.000595 0.005827 3 H -0.000044 0.000080 -0.000205 -0.009276 4 C 0.001936 -0.006974 -0.038297 0.566699 5 H -0.000045 0.001551 -0.001124 -0.054909 6 H -0.000772 -0.002026 -0.008715 0.362198 7 H -0.002026 0.002258 -0.020619 0.377034 8 C 0.005827 -0.009277 -0.046259 -0.023411 9 H -0.000231 -0.000096 0.005827 0.000595 10 H -0.000096 0.005323 -0.009277 -0.000205 11 C -0.028278 -0.033452 0.566699 -0.038295 12 H -0.007557 0.005998 -0.054909 -0.001124 13 H 0.574645 -0.042431 0.362198 -0.008715 14 H -0.042431 0.571781 0.377034 -0.020619 15 C 0.362198 0.377034 5.088288 0.137341 16 C -0.008715 -0.020619 0.137341 5.088286 Mulliken atomic charges: 1 1 C -0.335166 2 H 0.144993 3 H 0.151097 4 C -0.036607 5 H 0.114753 6 H 0.144996 7 H 0.151100 8 C -0.335166 9 H 0.144993 10 H 0.151098 11 C -0.036607 12 H 0.114753 13 H 0.144995 14 H 0.151100 15 C -0.335167 16 C -0.335166 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039076 4 C 0.078147 8 C -0.039075 11 C 0.078146 15 C -0.039072 16 C -0.039070 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 567.6035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2024 YY= -35.4659 ZZ= -36.1359 XY= -0.0005 XZ= -1.7065 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2677 YY= 2.4688 ZZ= 1.7988 XY= -0.0005 XZ= -1.7065 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0001 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7807 YYYY= -312.3991 ZZZZ= -90.7584 XXXY= -0.0035 XXXZ= -10.3659 YYYX= -0.0012 YYYZ= -0.0008 ZZZX= -1.5176 ZZZY= -0.0001 XXYY= -110.9458 XXZZ= -72.9824 YYZZ= -69.1381 XXYZ= -0.0002 YYXZ= -3.5284 ZZXY= -0.0001 N-N= 2.317569699883D+02 E-N=-1.005909318120D+03 KE= 2.325128010850D+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 -0.005834009 0.002211166 -0.004208959 2 1 0.003740028 0.008008595 -0.002720776 3 1 -0.000700625 0.001043646 0.009225161 4 6 0.008989784 0.000025446 0.004134293 5 1 0.002582723 -0.000001336 -0.009825221 6 1 0.003741925 -0.008008079 -0.002720872 7 1 -0.000695637 -0.001043889 0.009227662 8 6 0.005834217 0.002209225 0.004209769 9 1 -0.003741013 0.008008619 0.002721030 10 1 0.000699600 0.001044511 -0.009225556 11 6 -0.008987391 0.000024821 -0.004135135 12 1 -0.002583151 -0.000001617 0.009825566 13 1 -0.003741094 -0.008008605 0.002720640 14 1 0.000695893 -0.001044239 -0.009228057 15 6 0.005835201 -0.002234123 0.004196538 16 6 -0.005836452 -0.002234142 -0.004196082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009825566 RMS 0.005239599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012713480 RMS 0.005094423 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.02195 0.02227 0.02227 0.02227 0.02290 Eigenvalues --- 0.02346 0.02348 0.02350 0.02459 0.02460 Eigenvalues --- 0.02711 0.02792 0.02858 0.03103 0.04664 Eigenvalues --- 0.05239 0.14036 0.14559 0.15471 0.15553 Eigenvalues --- 0.15719 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18079 0.21818 0.33034 0.33657 Eigenvalues --- 0.34777 0.35100 0.36481 0.36500 0.36500 Eigenvalues --- 0.36663 0.36665 0.36666 0.44656 0.47381 Eigenvalues --- 0.47455 0.474551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R7 R11 R21 D12 1 0.49884 -0.49874 0.49804 -0.49798 -0.02039 D4 D11 D3 D8 D16 1 0.02031 -0.02031 0.02024 0.01966 -0.01963 RFO step: Lambda0=2.194603097D-02 Lambda=-4.91853334D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.07570450 RMS(Int)= 0.00248088 Iteration 2 RMS(Cart)= 0.00178463 RMS(Int)= 0.00044678 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00044678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 0.00756 0.00000 0.00004 0.00036 2.03375 R2 2.03006 0.00939 0.00000 0.00006 0.00023 2.03029 R3 2.62527 0.01269 0.00000 0.00005 0.00005 2.62532 R4 3.81865 -0.00169 0.00000 0.00003 0.00175 3.82040 R5 4.64333 0.00266 0.00000 0.14976 0.14907 4.79240 R6 4.52116 -0.00021 0.00000 0.00272 0.00243 4.52359 R7 4.64332 0.00267 0.00000 -0.14952 -0.15012 4.49319 R8 4.52119 -0.00021 0.00000 -0.00284 -0.00316 4.51803 R9 2.03307 0.01010 0.00000 0.00005 0.00005 2.03312 R10 2.62521 0.01271 0.00000 0.00005 0.00005 2.62526 R11 4.64319 0.00267 0.00000 0.14952 0.14883 4.79202 R12 2.03338 0.00755 0.00000 0.00004 0.00048 2.03387 R13 4.52099 -0.00021 0.00000 0.00280 0.00251 4.52350 R14 2.03005 0.00939 0.00000 0.00004 0.00020 2.03025 R15 2.03338 0.00756 0.00000 0.00004 0.00048 2.03387 R16 2.03005 0.00939 0.00000 0.00004 0.00020 2.03026 R17 2.62528 0.01269 0.00000 0.00005 0.00005 2.62533 R18 2.03307 0.01010 0.00000 0.00005 0.00005 2.03312 R19 2.62521 0.01271 0.00000 0.00005 0.00005 2.62526 R20 2.03338 0.00755 0.00000 0.00004 0.00036 2.03375 R21 4.64318 0.00267 0.00000 -0.14929 -0.14989 4.49328 R22 2.03005 0.00939 0.00000 0.00006 0.00023 2.03028 R23 4.52098 -0.00021 0.00000 -0.00291 -0.00323 4.51775 R24 3.81854 -0.00168 0.00000 0.00003 0.00175 3.82029 A1 1.98665 -0.00087 0.00000 -0.00007 0.00001 1.98667 A2 2.07703 0.00147 0.00000 -0.00004 -0.00037 2.07666 A3 2.07484 -0.00040 0.00000 -0.00008 -0.00022 2.07462 A4 2.06285 -0.00027 0.00000 -0.00001 -0.00011 2.06274 A5 2.10298 -0.00018 0.00000 -0.00001 0.00028 2.10327 A6 2.06288 -0.00027 0.00000 -0.00002 -0.00013 2.06275 A7 1.98666 -0.00087 0.00000 0.00004 0.00005 1.98671 A8 2.07703 0.00147 0.00000 0.00005 -0.00026 2.07677 A9 2.07483 -0.00040 0.00000 0.00005 -0.00003 2.07480 A10 2.06286 -0.00027 0.00000 -0.00002 -0.00013 2.06273 A11 2.10297 -0.00018 0.00000 0.00000 0.00029 2.10326 A12 2.06289 -0.00027 0.00000 -0.00001 -0.00011 2.06278 A13 2.07706 0.00147 0.00000 -0.00005 -0.00038 2.07669 A14 2.07485 -0.00040 0.00000 -0.00008 -0.00023 2.07462 A15 1.98665 -0.00087 0.00000 -0.00008 0.00001 1.98666 A16 2.07706 0.00147 0.00000 0.00005 -0.00025 2.07681 A17 2.07485 -0.00040 0.00000 0.00006 -0.00003 2.07482 A18 1.98665 -0.00087 0.00000 0.00004 0.00006 1.98671 D1 -0.31537 -0.00048 0.00000 0.00570 0.00537 -0.31000 D2 -3.10226 0.00185 0.00000 0.00584 0.00528 -3.09697 D3 -2.87123 -0.00056 0.00000 0.00607 0.00643 -2.86481 D4 0.62507 0.00177 0.00000 0.00621 0.00634 0.63140 D5 3.10230 -0.00185 0.00000 0.00548 0.00604 3.10834 D6 -0.62494 -0.00177 0.00000 0.00576 0.00565 -0.61929 D7 0.31542 0.00048 0.00000 0.00562 0.00595 0.32137 D8 2.87136 0.00055 0.00000 0.00590 0.00556 2.87693 D9 -0.31538 -0.00048 0.00000 -0.00584 -0.00618 -0.32156 D10 -3.10226 0.00185 0.00000 -0.00574 -0.00631 -3.10858 D11 -2.87125 -0.00056 0.00000 -0.00609 -0.00576 -2.87701 D12 0.62505 0.00177 0.00000 -0.00600 -0.00589 0.61916 D13 3.10230 -0.00185 0.00000 -0.00558 -0.00503 3.09727 D14 -0.62495 -0.00177 0.00000 -0.00599 -0.00611 -0.63106 D15 0.31543 0.00048 0.00000 -0.00548 -0.00516 0.31027 D16 2.87137 0.00056 0.00000 -0.00589 -0.00624 2.86512 Item Value Threshold Converged? Maximum Force 0.012713 0.000450 NO RMS Force 0.005094 0.000300 NO Maximum Displacement 0.148914 0.001800 NO RMS Displacement 0.076019 0.001200 NO Predicted change in Energy= 9.785948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933677 1.140645 0.248898 2 1 0 1.221663 2.067876 -0.215366 3 1 0 0.781784 1.215274 1.309867 4 6 0 1.411264 -0.052827 -0.277962 5 1 0 1.803584 -0.045146 -1.279736 6 1 0 1.378157 -2.180663 -0.183383 7 1 0 0.859936 -1.339844 1.323752 8 6 0 -1.017740 1.270247 -0.263283 9 1 0 -1.378375 2.180632 0.183381 10 1 0 -0.860022 1.339844 -1.323728 11 6 0 -1.411203 0.052782 0.278028 12 1 0 -1.803422 0.045088 1.279841 13 1 0 -1.221737 -2.067913 0.215157 14 1 0 -0.781593 -1.215101 -1.309877 15 6 0 -0.933649 -1.140622 -0.248924 16 6 0 1.017691 -1.270228 0.263316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076213 0.000000 3 H 1.074382 1.801877 0.000000 4 C 1.389261 2.130082 2.127329 0.000000 5 H 2.121216 2.436468 3.055941 1.075883 0.000000 6 H 3.378685 4.251541 3.757372 2.130194 2.437912 7 H 2.704362 3.756632 2.556350 2.127407 3.056937 8 C 2.021671 2.377695 2.390839 2.766008 3.274645 9 H 2.536031 2.632853 2.620530 3.603230 4.149659 10 H 2.393781 2.468180 3.105941 2.862149 3.002487 11 C 2.585103 3.352018 2.687987 2.878645 3.573664 12 H 3.123268 3.934267 2.837874 3.573590 4.423807 13 H 3.865462 4.822894 3.998976 3.352079 3.934318 14 H 3.304765 3.998616 3.900504 2.687816 2.837754 15 C 2.989802 3.865354 3.304964 2.585103 3.123314 16 C 2.412379 3.378414 2.707146 1.389225 2.121194 6 7 8 9 10 6 H 0.000000 7 H 1.801939 0.000000 8 C 4.201843 3.585655 0.000000 9 H 5.172416 4.324840 1.076276 0.000000 10 H 4.324789 4.141030 1.074366 1.801942 0.000000 11 C 3.603013 2.861996 1.389263 2.130207 2.127429 12 H 4.149390 3.002240 2.121213 2.437917 3.056954 13 H 2.632678 2.468286 3.378436 4.251551 3.756569 14 H 2.620271 3.105830 2.707042 3.757256 2.556186 15 C 2.535829 2.393731 2.412378 3.378669 2.704318 16 C 1.076275 1.074363 3.297620 4.201900 3.585664 11 12 13 14 15 11 C 0.000000 12 H 1.075882 0.000000 13 H 2.130070 2.436531 0.000000 14 H 2.127294 3.055953 1.801872 0.000000 15 C 1.389226 2.121211 1.076213 1.074379 0.000000 16 C 2.765881 3.274455 2.377742 2.390690 2.021612 16 16 C 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 0.074009 1.468463 0.270001 2 1 0 -0.249830 2.391824 -0.178069 3 1 0 -0.083861 1.422421 1.331723 4 6 0 1.163542 0.801192 -0.275631 5 1 0 1.466187 1.055538 -1.276250 6 1 0 2.403420 -0.929979 -0.216661 7 1 0 1.498956 -0.584766 1.303128 8 6 0 -1.575797 0.419299 -0.244343 9 1 0 -2.403584 0.929818 0.216643 10 1 0 -1.499032 0.584708 -1.303120 11 6 0 -1.163473 -0.801199 0.275681 12 1 0 -1.466030 -1.055496 1.276339 13 1 0 0.249784 -2.391901 0.177843 14 1 0 0.083904 -1.422174 -1.331745 15 6 0 -0.074007 -1.468434 -0.270042 16 6 0 1.575740 -0.419320 0.244361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7600483 3.9107979 2.4707567 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 231.8767492069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549435503 A.U. after 14 cycles Convg = 0.4444D-08 -V/T = 2.0087 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 -0.000417731 0.013563271 -0.004440915 2 1 0.007789806 0.007653990 -0.000920501 3 1 -0.000458019 0.001150202 0.008913035 4 6 0.009170928 0.004971631 0.003751329 5 1 0.002508010 -0.000141470 -0.009803528 6 1 0.000122704 -0.008424481 -0.004246265 7 1 -0.000860621 -0.001055577 0.009325644 8 6 0.007689419 -0.008038624 0.002753219 9 1 -0.000112558 0.008426221 0.004250386 10 1 0.000859595 0.001054736 -0.009323403 11 6 -0.009178318 -0.004918940 -0.003763256 12 1 -0.002513391 0.000138594 0.009801502 13 1 -0.007782010 -0.007653656 0.000923919 14 1 0.000448105 -0.001149725 -0.008916351 15 6 0.000428982 -0.013576851 0.004431924 16 6 -0.007694901 0.008000679 -0.002736738 ------------------------------------------------------------------- Cartesian Forces: Max 0.013576851 RMS 0.006255288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020331072 RMS 0.008313547 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.00759 0.02227 0.02227 0.02228 0.02346 Eigenvalues --- 0.02346 0.02352 0.02458 0.02460 0.02619 Eigenvalues --- 0.02712 0.02795 0.02864 0.04657 0.05221 Eigenvalues --- 0.11835 0.13983 0.14819 0.15472 0.15547 Eigenvalues --- 0.15754 0.15816 0.16000 0.16000 0.16000 Eigenvalues --- 0.18087 0.19519 0.21799 0.33101 0.33502 Eigenvalues --- 0.34792 0.35198 0.36500 0.36500 0.36657 Eigenvalues --- 0.36664 0.36670 0.40220 0.44624 0.47383 Eigenvalues --- 0.47455 0.483351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R21 D2 D13 R5 1 0.29073 0.28953 -0.28916 0.28787 -0.28346 R11 D1 D15 D9 D7 1 -0.28223 -0.28160 0.28036 0.27539 -0.27415 RFO step: Lambda0=3.043058148D-04 Lambda=-1.42240072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.06660635 RMS(Int)= 0.00172265 Iteration 2 RMS(Cart)= 0.00126713 RMS(Int)= 0.00037884 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00037884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03375 -0.00175 0.00000 0.01749 0.01780 2.05155 R2 2.03029 0.00808 0.00000 0.02193 0.02193 2.05222 R3 2.62532 0.00891 0.00000 0.02237 0.02237 2.64769 R4 3.82040 -0.00133 0.00000 0.00878 0.01012 3.83053 R5 4.79240 -0.01430 0.00000 -0.08640 -0.08689 4.70551 R6 4.52359 -0.00127 0.00000 -0.01538 -0.01585 4.50774 R7 4.49319 0.02033 0.00000 0.16511 0.16459 4.65778 R8 4.51803 0.00159 0.00000 -0.01720 -0.01721 4.50082 R9 2.03312 0.01004 0.00000 0.02324 0.02324 2.05637 R10 2.62526 0.01734 0.00000 0.02306 0.02306 2.64831 R11 4.79202 -0.01429 0.00000 -0.08611 -0.08661 4.70542 R12 2.03387 0.01810 0.00000 0.01973 0.02003 2.05389 R13 4.52350 -0.00127 0.00000 -0.01543 -0.01590 4.50760 R14 2.03025 0.01009 0.00000 0.02201 0.02226 2.05251 R15 2.03387 0.01810 0.00000 0.01973 0.02003 2.05390 R16 2.03026 0.01009 0.00000 0.02201 0.02225 2.05251 R17 2.62533 0.01730 0.00000 0.02301 0.02301 2.64834 R18 2.03312 0.01004 0.00000 0.02325 0.02325 2.05637 R19 2.62526 0.00893 0.00000 0.02241 0.02241 2.64767 R20 2.03375 -0.00175 0.00000 0.01749 0.01780 2.05154 R21 4.49328 0.02033 0.00000 0.16495 0.16442 4.65770 R22 2.03028 0.00808 0.00000 0.02193 0.02193 2.05222 R23 4.51775 0.00159 0.00000 -0.01706 -0.01707 4.50068 R24 3.82029 -0.00133 0.00000 0.00882 0.01016 3.83046 A1 1.98667 -0.00260 0.00000 -0.00779 -0.00782 1.97884 A2 2.07666 0.00930 0.00000 0.00290 0.00253 2.07918 A3 2.07462 -0.00066 0.00000 -0.00648 -0.00651 2.06811 A4 2.06274 0.00173 0.00000 -0.00557 -0.00600 2.05674 A5 2.10327 -0.00130 0.00000 -0.00181 -0.00181 2.10146 A6 2.06275 -0.00130 0.00000 -0.00615 -0.00650 2.05625 A7 1.98671 -0.00044 0.00000 -0.00564 -0.00561 1.98110 A8 2.07677 -0.00380 0.00000 0.00302 0.00275 2.07952 A9 2.07480 -0.00019 0.00000 -0.00382 -0.00403 2.07077 A10 2.06273 -0.00130 0.00000 -0.00615 -0.00650 2.05623 A11 2.10326 -0.00130 0.00000 -0.00180 -0.00181 2.10145 A12 2.06278 0.00173 0.00000 -0.00559 -0.00601 2.05676 A13 2.07669 0.00930 0.00000 0.00289 0.00252 2.07921 A14 2.07462 -0.00067 0.00000 -0.00648 -0.00650 2.06811 A15 1.98666 -0.00260 0.00000 -0.00779 -0.00782 1.97884 A16 2.07681 -0.00380 0.00000 0.00301 0.00273 2.07954 A17 2.07482 -0.00019 0.00000 -0.00384 -0.00405 2.07077 A18 1.98671 -0.00043 0.00000 -0.00564 -0.00561 1.98110 D1 -0.31000 0.00785 0.00000 -0.03166 -0.03189 -0.34189 D2 -3.09697 0.01080 0.00000 0.01209 0.01162 -3.08535 D3 -2.86481 -0.00233 0.00000 -0.00830 -0.00819 -2.87300 D4 0.63140 0.00062 0.00000 0.03544 0.03533 0.66673 D5 3.10834 0.00570 0.00000 -0.03535 -0.03490 3.07344 D6 -0.61929 -0.00255 0.00000 -0.04906 -0.04929 -0.66858 D7 0.32137 0.00805 0.00000 0.00829 0.00851 0.32988 D8 2.87693 -0.00019 0.00000 -0.00543 -0.00589 2.87103 D9 -0.32156 -0.00805 0.00000 -0.00809 -0.00831 -0.32987 D10 -3.10858 -0.00569 0.00000 0.03557 0.03512 -3.07346 D11 -2.87701 0.00019 0.00000 0.00554 0.00601 -2.87100 D12 0.61916 0.00255 0.00000 0.04921 0.04944 0.66860 D13 3.09727 -0.01081 0.00000 -0.01235 -0.01189 3.08538 D14 -0.63106 -0.00064 0.00000 -0.03573 -0.03561 -0.66667 D15 0.31027 -0.00785 0.00000 0.03143 0.03165 0.34192 D16 2.86512 0.00232 0.00000 0.00805 0.00793 2.87305 Item Value Threshold Converged? Maximum Force 0.020331 0.000450 NO RMS Force 0.008314 0.000300 NO Maximum Displacement 0.145158 0.001800 NO RMS Displacement 0.066584 0.001200 NO Predicted change in Energy=-7.260423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973595 1.202939 0.239786 2 1 0 1.298478 2.133608 -0.215081 3 1 0 0.807813 1.281277 1.310184 4 6 0 1.447808 -0.010331 -0.276133 5 1 0 1.850785 -0.009900 -1.286951 6 1 0 1.326029 -2.157423 -0.210783 7 1 0 0.830406 -1.307637 1.317280 8 6 0 -0.994081 1.228963 -0.246444 9 1 0 -1.326073 2.157420 0.210771 10 1 0 -0.830461 1.307636 -1.317305 11 6 0 -1.447797 0.010325 0.276142 12 1 0 -1.850763 0.009921 1.286964 13 1 0 -1.298445 -2.133615 0.215067 14 1 0 -0.807763 -1.281252 -1.310166 15 6 0 -0.973579 -1.202932 -0.239776 16 6 0 0.994064 -1.228956 0.246427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085632 0.000000 3 H 1.085988 1.814842 0.000000 4 C 1.401098 2.150000 2.143419 0.000000 5 H 2.138076 2.459385 3.082213 1.088184 0.000000 6 H 3.408704 4.291122 3.795596 2.151536 2.458732 7 H 2.735779 3.795969 2.589022 2.145495 3.083393 8 C 2.027028 2.464790 2.381732 2.738530 3.272720 9 H 2.490050 2.658982 2.555348 3.553961 4.127091 10 H 2.385396 2.535648 3.096503 2.830474 2.987625 11 C 2.699406 3.505946 2.787892 2.947874 3.650248 12 H 3.239887 4.084593 2.947017 3.650239 4.508535 13 H 4.036753 5.013804 4.158977 3.505926 4.084590 14 H 3.427360 4.158934 4.005356 2.787843 2.946991 15 C 3.132041 4.036750 3.427393 2.699395 3.239897 16 C 2.431991 3.407711 2.732680 1.401427 2.138063 6 7 8 9 10 6 H 0.000000 7 H 1.817349 0.000000 8 C 4.105093 3.494041 0.000000 9 H 5.082247 4.228638 1.086876 0.000000 10 H 4.228649 4.066837 1.086142 1.817356 0.000000 11 C 3.553919 2.830406 1.401440 2.151537 2.145505 12 H 4.127061 2.987564 2.138062 2.458708 3.083390 13 H 2.658906 2.535571 3.407721 4.291127 3.795969 14 H 2.555267 3.096412 2.732654 3.795572 2.588997 15 C 2.489999 2.385320 2.431990 3.408696 2.735781 16 C 1.086873 1.086140 3.199532 4.105101 3.494059 11 12 13 14 15 11 C 0.000000 12 H 1.088183 0.000000 13 H 2.150003 2.459423 0.000000 14 H 2.143405 3.082217 1.814836 0.000000 15 C 1.401087 2.138083 1.085630 1.085985 0.000000 16 C 2.738501 3.272701 2.464750 2.381659 2.026991 16 16 C 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 0.655411 1.398813 0.257293 2 1 0 0.753462 2.383499 -0.189223 3 1 0 0.464178 1.427323 1.325932 4 6 0 1.411253 0.337766 -0.258416 5 1 0 1.813341 0.441943 -1.264208 6 1 0 1.805190 -1.776713 -0.204556 7 1 0 1.104468 -1.081271 1.321257 8 6 0 -1.256154 0.957812 -0.252885 9 1 0 -1.805234 1.776695 0.204544 10 1 0 -1.104523 1.081253 -1.321283 11 6 0 -1.411243 -0.337774 0.258426 12 1 0 -1.813326 -0.441922 1.264222 13 1 0 -0.753430 -2.383502 0.189210 14 1 0 -0.464138 -1.427291 -1.325914 15 6 0 -0.655399 -1.398806 -0.257283 16 6 0 1.256135 -0.957814 0.252868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5435195 3.9274771 2.4109231 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 229.5546045748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556149772 A.U. after 14 cycles Convg = 0.3183D-08 -V/T = 2.0100 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 -0.002731522 0.001878194 0.001949933 2 1 0.002170983 0.001767802 -0.000244141 3 1 0.001494186 0.000409643 0.001267051 4 6 -0.000916043 0.000546239 0.000128564 5 1 -0.000018369 -0.000021159 -0.001738887 6 1 0.000821521 -0.001177829 -0.000237260 7 1 0.001345589 -0.000353493 0.001134023 8 6 0.004419643 -0.001896462 -0.001425129 9 1 -0.000819361 0.001177026 0.000236159 10 1 -0.001342209 0.000353580 -0.001132415 11 6 0.000914925 -0.000528845 -0.000130976 12 1 0.000018101 0.000018900 0.001738856 13 1 -0.002171915 -0.001768221 0.000245631 14 1 -0.001497823 -0.000409829 -0.001269724 15 6 0.002735025 -0.001883508 -0.001955158 16 6 -0.004422731 0.001887961 0.001433473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004422731 RMS 0.001599557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003828021 RMS 0.001835008 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.00755 0.01447 0.02227 0.02227 0.02274 Eigenvalues --- 0.02351 0.02352 0.02477 0.02511 0.02637 Eigenvalues --- 0.02729 0.02900 0.03843 0.04712 0.08881 Eigenvalues --- 0.11788 0.13578 0.14771 0.15345 0.15458 Eigenvalues --- 0.15753 0.15871 0.16000 0.16000 0.16650 Eigenvalues --- 0.18030 0.19525 0.22361 0.33316 0.33830 Eigenvalues --- 0.34273 0.35084 0.36369 0.36500 0.36667 Eigenvalues --- 0.36669 0.37801 0.40280 0.44738 0.47360 Eigenvalues --- 0.47434 0.483331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D2 D13 D1 D15 R7 1 0.30080 -0.29948 0.29662 -0.29535 -0.29196 R21 R5 R11 D9 D10 1 -0.29078 0.28085 0.27959 -0.25727 -0.25726 RFO step: Lambda0=2.971833490D-06 Lambda=-1.58584647D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03209160 RMS(Int)= 0.00073719 Iteration 2 RMS(Cart)= 0.00075584 RMS(Int)= 0.00038857 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00038857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05155 0.00070 0.00000 0.00825 0.00831 2.05985 R2 2.05222 -0.00018 0.00000 0.00237 0.00232 2.05454 R3 2.64769 0.00109 0.00000 0.00541 0.00541 2.65311 R4 3.83053 -0.00320 0.00000 -0.02896 -0.02875 3.80178 R5 4.70551 -0.00383 0.00000 0.00893 0.00886 4.71438 R6 4.50774 0.00170 0.00000 0.05280 0.05264 4.56039 R7 4.65778 0.00266 0.00000 0.04845 0.04836 4.70614 R8 4.50082 0.00232 0.00000 0.05048 0.05057 4.55139 R9 2.05637 0.00161 0.00000 0.00709 0.00709 2.06346 R10 2.64831 0.00238 0.00000 0.00556 0.00556 2.65388 R11 4.70542 -0.00383 0.00000 0.00901 0.00894 4.71436 R12 2.05389 0.00367 0.00000 0.00856 0.00860 2.06250 R13 4.50760 0.00170 0.00000 0.05298 0.05282 4.56042 R14 2.05251 0.00004 0.00000 0.00219 0.00228 2.05479 R15 2.05390 0.00367 0.00000 0.00856 0.00860 2.06249 R16 2.05251 0.00004 0.00000 0.00219 0.00228 2.05479 R17 2.64834 0.00237 0.00000 0.00554 0.00554 2.65388 R18 2.05637 0.00161 0.00000 0.00709 0.00709 2.06346 R19 2.64767 0.00110 0.00000 0.00544 0.00544 2.65311 R20 2.05154 0.00071 0.00000 0.00826 0.00831 2.05985 R21 4.65770 0.00266 0.00000 0.04850 0.04841 4.70611 R22 2.05222 -0.00018 0.00000 0.00237 0.00232 2.05453 R23 4.50068 0.00232 0.00000 0.05073 0.05082 4.55150 R24 3.83046 -0.00320 0.00000 -0.02890 -0.02869 3.80176 A1 1.97884 -0.00046 0.00000 -0.01248 -0.01308 1.96577 A2 2.07918 0.00042 0.00000 -0.01304 -0.01358 2.06561 A3 2.06811 0.00053 0.00000 -0.00594 -0.00637 2.06175 A4 2.05674 -0.00062 0.00000 -0.00875 -0.00887 2.04786 A5 2.10146 0.00234 0.00000 0.01029 0.01025 2.11171 A6 2.05625 -0.00131 0.00000 -0.01053 -0.01060 2.04565 A7 1.98110 0.00000 0.00000 -0.01372 -0.01484 1.96627 A8 2.07952 -0.00227 0.00000 -0.02001 -0.02095 2.05857 A9 2.07077 0.00051 0.00000 -0.00816 -0.00915 2.06162 A10 2.05623 -0.00131 0.00000 -0.01051 -0.01058 2.04565 A11 2.10145 0.00234 0.00000 0.01030 0.01026 2.11171 A12 2.05676 -0.00062 0.00000 -0.00877 -0.00889 2.04787 A13 2.07921 0.00041 0.00000 -0.01308 -0.01361 2.06559 A14 2.06811 0.00053 0.00000 -0.00595 -0.00638 2.06173 A15 1.97884 -0.00046 0.00000 -0.01249 -0.01309 1.96575 A16 2.07954 -0.00227 0.00000 -0.02004 -0.02098 2.05856 A17 2.07077 0.00051 0.00000 -0.00818 -0.00917 2.06161 A18 1.98110 0.00000 0.00000 -0.01372 -0.01485 1.96625 D1 -0.34189 0.00086 0.00000 -0.05404 -0.05393 -0.39582 D2 -3.08535 0.00004 0.00000 -0.02671 -0.02663 -3.11198 D3 -2.87300 0.00016 0.00000 0.00510 0.00490 -2.86809 D4 0.66673 -0.00066 0.00000 0.03243 0.03219 0.69893 D5 3.07344 0.00350 0.00000 0.04235 0.04212 3.11556 D6 -0.66858 0.00036 0.00000 -0.03701 -0.03680 -0.70538 D7 0.32988 0.00253 0.00000 0.06929 0.06901 0.39888 D8 2.87103 -0.00062 0.00000 -0.01007 -0.00991 2.86112 D9 -0.32987 -0.00253 0.00000 -0.06931 -0.06903 -0.39890 D10 -3.07346 -0.00350 0.00000 -0.04239 -0.04216 -3.11562 D11 -2.87100 0.00061 0.00000 0.00995 0.00979 -2.86121 D12 0.66860 -0.00036 0.00000 0.03687 0.03666 0.70526 D13 3.08538 -0.00004 0.00000 0.02666 0.02658 3.11197 D14 -0.66667 0.00066 0.00000 -0.03259 -0.03235 -0.69902 D15 0.34192 -0.00086 0.00000 0.05397 0.05385 0.39577 D16 2.87305 -0.00016 0.00000 -0.00528 -0.00508 2.86797 Item Value Threshold Converged? Maximum Force 0.003828 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.079712 0.001800 NO RMS Displacement 0.032292 0.001200 NO Predicted change in Energy=-8.107123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974876 1.222060 0.252621 2 1 0 1.340636 2.144167 -0.199151 3 1 0 0.841720 1.307356 1.328274 4 6 0 1.433978 -0.000583 -0.262628 5 1 0 1.811787 -0.002723 -1.287120 6 1 0 1.343229 -2.142547 -0.200180 7 1 0 0.844649 -1.307894 1.330392 8 6 0 -0.972103 1.222093 -0.254007 9 1 0 -1.343232 2.142574 0.200070 10 1 0 -0.844560 1.307838 -1.330440 11 6 0 -1.433957 0.000607 0.262637 12 1 0 -1.811756 0.002791 1.287133 13 1 0 -1.340627 -2.144140 0.199256 14 1 0 -0.841854 -1.307409 -1.328247 15 6 0 -0.974882 -1.222059 -0.252584 16 6 0 0.972111 -1.222089 0.253957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090028 0.000000 3 H 1.087215 1.811684 0.000000 4 C 1.403963 2.147719 2.142999 0.000000 5 H 2.138063 2.452508 3.081821 1.091938 0.000000 6 H 3.414863 4.286715 3.806509 2.144794 2.445370 7 H 2.753038 3.808180 2.615252 2.143381 3.080616 8 C 2.011814 2.490380 2.408493 2.698933 3.212092 9 H 2.494741 2.713398 2.597008 3.538377 4.094896 10 H 2.413253 2.598912 3.148381 2.836182 2.962368 11 C 2.700837 3.536448 2.832293 2.915640 3.596750 12 H 3.212810 4.090490 2.957113 3.596743 4.444870 13 H 4.086037 5.073212 4.236761 3.536468 4.090562 14 H 3.492544 4.236921 4.090051 2.832446 2.957314 15 C 3.167097 4.086069 3.492434 2.700873 3.212876 16 C 2.444150 3.416548 2.751227 1.404371 2.137014 6 7 8 9 10 6 H 0.000000 7 H 1.813250 0.000000 8 C 4.084662 3.494530 0.000000 9 H 5.073415 4.239125 1.091425 0.000000 10 H 4.238994 4.095792 1.087349 1.813262 0.000000 11 C 3.538371 2.836251 1.404371 2.144800 2.143394 12 H 4.094936 2.962474 2.137014 2.445382 3.080634 13 H 2.713418 2.598885 3.416545 4.286715 3.808176 14 H 2.597033 3.148436 2.751242 3.806509 2.615249 15 C 2.494732 2.413270 2.444154 3.414869 2.753024 16 C 1.091427 1.087346 3.164178 4.084688 3.494445 11 12 13 14 15 11 C 0.000000 12 H 1.091938 0.000000 13 H 2.147712 2.452499 0.000000 14 H 2.142989 3.081808 1.811673 0.000000 15 C 1.403963 2.138069 1.090028 1.087213 0.000000 16 C 2.698930 3.212117 2.490367 2.408552 2.011807 16 16 C 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 0.977629 -1.220349 -0.250208 2 1 0 1.343632 -2.141988 0.202323 3 1 0 0.847698 -1.305527 -1.326265 4 6 0 1.433214 0.002895 0.266734 5 1 0 1.808083 0.005340 1.292305 6 1 0 1.339072 2.144724 0.204693 7 1 0 0.846270 1.309725 -1.327560 8 6 0 -0.970789 -1.223788 0.250840 9 1 0 -1.339081 -2.144743 -0.204585 10 1 0 -0.846188 -1.309661 1.327607 11 6 0 -1.433199 -0.002910 -0.266745 12 1 0 -1.808057 -0.005400 -1.292319 13 1 0 -1.343628 2.141969 -0.202429 14 1 0 -0.847838 1.305588 1.326236 15 6 0 -0.977642 1.220356 0.250169 16 6 0 0.970792 1.223792 -0.250792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4949139 3.9812280 2.4214963 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 229.5295655025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556676081 A.U. after 14 cycles Convg = 0.3838D-08 -V/T = 2.0102 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 -0.000937427 0.000350441 -0.000209117 2 1 -0.000957748 -0.000209831 -0.000333627 3 1 -0.001009788 -0.000011068 0.000714921 4 6 0.000476715 -0.000049570 -0.003124158 5 1 0.000234513 0.000131670 0.000754859 6 1 -0.001679678 0.000649613 0.000216709 7 1 -0.001336568 -0.000024410 0.000591737 8 6 -0.000450890 0.000790175 0.000704350 9 1 0.001680235 -0.000649158 -0.000216284 10 1 0.001332453 0.000024181 -0.000589560 11 6 -0.000480108 0.000056646 0.003120638 12 1 -0.000233802 -0.000131418 -0.000754689 13 1 0.000957468 0.000209870 0.000333721 14 1 0.001015694 0.000011497 -0.000716390 15 6 0.000938939 -0.000352383 0.000213079 16 6 0.000449990 -0.000796255 -0.000706188 ------------------------------------------------------------------- Cartesian Forces: Max 0.003124158 RMS 0.000936131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002127506 RMS 0.000761288 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.00684 0.02117 0.02228 0.02228 0.02314 Eigenvalues --- 0.02351 0.02352 0.02548 0.02718 0.02815 Eigenvalues --- 0.03026 0.03062 0.03871 0.04877 0.08891 Eigenvalues --- 0.11797 0.13668 0.14672 0.15281 0.15405 Eigenvalues --- 0.15749 0.15862 0.16000 0.16000 0.16659 Eigenvalues --- 0.18158 0.19593 0.22990 0.32945 0.33610 Eigenvalues --- 0.34067 0.34980 0.36468 0.36500 0.36664 Eigenvalues --- 0.36666 0.37761 0.40328 0.44811 0.47278 Eigenvalues --- 0.47372 0.483361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 D15 D2 D13 R7 1 0.30345 -0.30215 0.30017 -0.29881 -0.29276 R21 R5 R11 D10 D5 1 -0.29157 0.27907 0.27777 -0.25130 0.24996 RFO step: Lambda0=1.479923787D-06 Lambda=-3.31019462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01140575 RMS(Int)= 0.00012343 Iteration 2 RMS(Cart)= 0.00012284 RMS(Int)= 0.00006803 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 0.00011 0.00000 -0.00127 -0.00126 2.05859 R2 2.05454 0.00126 0.00000 0.00161 0.00160 2.05614 R3 2.65311 0.00072 0.00000 0.00026 0.00026 2.65336 R4 3.80178 0.00036 0.00000 0.00121 0.00121 3.80299 R5 4.71438 -0.00078 0.00000 -0.02268 -0.02268 4.69169 R6 4.56039 -0.00094 0.00000 -0.02441 -0.02443 4.53596 R7 4.70614 -0.00075 0.00000 -0.02485 -0.02485 4.68128 R8 4.55139 -0.00078 0.00000 -0.01489 -0.01488 4.53651 R9 2.06346 -0.00062 0.00000 -0.00187 -0.00187 2.06159 R10 2.65388 0.00065 0.00000 0.00016 0.00016 2.65403 R11 4.71436 -0.00078 0.00000 -0.02273 -0.02273 4.69163 R12 2.06250 -0.00072 0.00000 -0.00267 -0.00267 2.05983 R13 4.56042 -0.00094 0.00000 -0.02442 -0.02443 4.53599 R14 2.05479 0.00127 0.00000 0.00164 0.00165 2.05644 R15 2.06249 -0.00072 0.00000 -0.00267 -0.00267 2.05983 R16 2.05479 0.00127 0.00000 0.00164 0.00165 2.05644 R17 2.65388 0.00065 0.00000 0.00015 0.00015 2.65403 R18 2.06346 -0.00062 0.00000 -0.00187 -0.00187 2.06159 R19 2.65311 0.00072 0.00000 0.00026 0.00026 2.65336 R20 2.05985 0.00011 0.00000 -0.00127 -0.00126 2.05859 R21 4.70611 -0.00075 0.00000 -0.02485 -0.02485 4.68126 R22 2.05453 0.00127 0.00000 0.00162 0.00161 2.05614 R23 4.55150 -0.00078 0.00000 -0.01503 -0.01502 4.53649 R24 3.80176 0.00036 0.00000 0.00119 0.00120 3.80296 A1 1.96577 0.00014 0.00000 0.00588 0.00574 1.97151 A2 2.06561 0.00005 0.00000 0.00578 0.00567 2.07128 A3 2.06175 0.00012 0.00000 0.00466 0.00456 2.06630 A4 2.04786 0.00091 0.00000 0.00491 0.00489 2.05275 A5 2.11171 -0.00213 0.00000 -0.00659 -0.00660 2.10510 A6 2.04565 0.00116 0.00000 0.00614 0.00613 2.05178 A7 1.96627 -0.00018 0.00000 0.00492 0.00474 1.97101 A8 2.05857 0.00084 0.00000 0.00936 0.00922 2.06779 A9 2.06162 0.00009 0.00000 0.00457 0.00442 2.06604 A10 2.04565 0.00117 0.00000 0.00614 0.00612 2.05177 A11 2.11171 -0.00213 0.00000 -0.00660 -0.00661 2.10510 A12 2.04787 0.00091 0.00000 0.00491 0.00488 2.05276 A13 2.06559 0.00005 0.00000 0.00579 0.00568 2.07127 A14 2.06173 0.00012 0.00000 0.00467 0.00457 2.06630 A15 1.96575 0.00014 0.00000 0.00589 0.00575 1.97150 A16 2.05856 0.00084 0.00000 0.00937 0.00922 2.06779 A17 2.06161 0.00009 0.00000 0.00459 0.00444 2.06604 A18 1.96625 -0.00018 0.00000 0.00493 0.00475 1.97100 D1 -0.39582 0.00041 0.00000 0.02492 0.02495 -0.37087 D2 -3.11198 0.00024 0.00000 0.01178 0.01181 -3.10017 D3 -2.86809 -0.00013 0.00000 -0.00247 -0.00252 -2.87061 D4 0.69893 -0.00030 0.00000 -0.01561 -0.01566 0.68327 D5 3.11556 -0.00053 0.00000 -0.00785 -0.00790 3.10767 D6 -0.70538 0.00053 0.00000 0.02249 0.02253 -0.68286 D7 0.39888 -0.00064 0.00000 -0.02069 -0.02074 0.37814 D8 2.86112 0.00042 0.00000 0.00965 0.00968 2.87080 D9 -0.39890 0.00064 0.00000 0.02070 0.02074 -0.37816 D10 -3.11562 0.00053 0.00000 0.00790 0.00794 -3.10768 D11 -2.86121 -0.00041 0.00000 -0.00958 -0.00962 -2.87083 D12 0.70526 -0.00052 0.00000 -0.02238 -0.02242 0.68284 D13 3.11197 -0.00024 0.00000 -0.01175 -0.01178 3.10018 D14 -0.69902 0.00030 0.00000 0.01569 0.01573 -0.68328 D15 0.39577 -0.00041 0.00000 -0.02485 -0.02488 0.37089 D16 2.86797 0.00013 0.00000 0.00259 0.00264 2.87061 Item Value Threshold Converged? Maximum Force 0.002128 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.032094 0.001800 NO RMS Displacement 0.011386 0.001200 NO Predicted change in Energy=-1.660350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975357 1.219894 0.251745 2 1 0 1.323653 2.146744 -0.202505 3 1 0 0.833221 1.301638 1.327383 4 6 0 1.434054 -0.000193 -0.270252 5 1 0 1.817549 -0.000991 -1.291573 6 1 0 1.327619 -2.145949 -0.200892 7 1 0 0.830522 -1.301151 1.327456 8 6 0 -0.973116 1.219872 -0.251677 9 1 0 -1.327644 2.145952 0.200889 10 1 0 -0.830498 1.301149 -1.327446 11 6 0 -1.434060 0.000196 0.270249 12 1 0 -1.817564 0.000993 1.291567 13 1 0 -1.323646 -2.146739 0.202486 14 1 0 -0.833200 -1.301621 -1.327385 15 6 0 -0.975343 -1.219884 -0.251747 16 6 0 0.973110 -1.219867 0.251685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089359 0.000000 3 H 1.088063 1.815291 0.000000 4 C 1.404100 2.150841 2.146672 0.000000 5 H 2.140485 2.458204 3.086207 1.090947 0.000000 6 H 3.414363 4.292695 3.803408 2.149514 2.455700 7 H 2.744777 3.804199 2.602791 2.146954 3.086090 8 C 2.012457 2.477228 2.400619 2.698772 3.218649 9 H 2.482737 2.681809 2.578990 3.529148 4.090115 10 H 2.400325 2.573109 3.133062 2.817685 2.951103 11 C 2.700611 3.526492 2.819902 2.918599 3.607250 12 H 3.219838 4.087020 2.952901 3.607256 4.459446 13 H 4.077016 5.060257 4.220044 3.526479 4.086998 14 H 3.481748 4.220022 4.074520 2.819874 2.952862 15 C 3.164057 4.077007 3.481757 2.700589 3.219811 16 C 2.439762 3.415147 2.744938 1.404454 2.140182 6 7 8 9 10 6 H 0.000000 7 H 1.815665 0.000000 8 C 4.077342 3.478840 0.000000 9 H 5.062832 4.220113 1.090014 0.000000 10 H 4.220081 4.071788 1.088221 1.815669 0.000000 11 C 3.529134 2.817716 1.404452 2.149513 2.146950 12 H 4.090107 2.951140 2.140177 2.455697 3.086087 13 H 2.681777 2.573134 3.415143 4.292693 3.804184 14 H 2.578957 3.133075 2.744932 3.803401 2.602771 15 C 2.482704 2.400341 2.439757 3.414359 2.744762 16 C 1.090014 1.088220 3.161249 4.077350 3.478818 11 12 13 14 15 11 C 0.000000 12 H 1.090947 0.000000 13 H 2.150840 2.458212 0.000000 14 H 2.146671 3.086209 1.815288 0.000000 15 C 1.404100 2.140490 1.089359 1.088064 0.000000 16 C 2.698771 3.218651 2.477217 2.400605 2.012440 16 16 C 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 0.982586 1.213616 0.253952 2 1 0 1.337813 2.138228 -0.199489 3 1 0 0.838594 1.296242 1.329275 4 6 0 1.434618 -0.009370 -0.267075 5 1 0 1.820361 -0.012597 -1.287544 6 1 0 1.314296 -2.154402 -0.198034 7 1 0 0.819233 -1.306476 1.329242 8 6 0 -0.964728 1.226080 -0.253785 9 1 0 -1.314321 2.154399 0.198031 10 1 0 -0.819210 1.306468 -1.329232 11 6 0 -1.434625 0.009367 0.267072 12 1 0 -1.820377 0.012594 1.287538 13 1 0 -1.337808 -2.138229 0.199471 14 1 0 -0.838574 -1.296231 -1.329278 15 6 0 -0.982573 -1.213612 -0.253954 16 6 0 0.964721 -1.226080 0.253792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5027151 3.9833990 2.4263460 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 229.6512110240 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556848487 A.U. after 14 cycles Convg = 0.3497D-08 -V/T = 2.0102 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 -0.001860351 0.000090153 -0.000264001 2 1 0.000100583 -0.000077096 0.000048085 3 1 0.000065837 -0.000048201 -0.000011408 4 6 0.000629898 -0.000122920 -0.000356265 5 1 -0.000043219 0.000037576 0.000208971 6 1 -0.000455037 0.000270759 0.000161232 7 1 0.000062418 0.000064538 -0.000107935 8 6 0.000964371 0.000078893 0.000314742 9 1 0.000456142 -0.000270196 -0.000160819 10 1 -0.000063721 -0.000063777 0.000108560 11 6 -0.000628271 0.000127253 0.000357673 12 1 0.000042699 -0.000038377 -0.000209019 13 1 -0.000100527 0.000077000 -0.000047837 14 1 -0.000066212 0.000048375 0.000012061 15 6 0.001862231 -0.000093369 0.000263712 16 6 -0.000966841 -0.000080611 -0.000317751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862231 RMS 0.000479525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000551090 RMS 0.000222698 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.00615 0.02032 0.02224 0.02227 0.02227 Eigenvalues --- 0.02351 0.02352 0.02530 0.02591 0.02779 Eigenvalues --- 0.02807 0.02991 0.04010 0.04803 0.08403 Eigenvalues --- 0.11743 0.13681 0.14723 0.15309 0.15430 Eigenvalues --- 0.15757 0.15916 0.16000 0.16000 0.16647 Eigenvalues --- 0.18092 0.19631 0.22774 0.33029 0.33682 Eigenvalues --- 0.34227 0.35018 0.36439 0.36500 0.36665 Eigenvalues --- 0.36667 0.37994 0.40334 0.44763 0.47370 Eigenvalues --- 0.47467 0.483431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R11 D2 D13 D9 1 0.32647 0.32524 0.28493 -0.28363 -0.27571 D7 D1 D15 D10 D5 1 0.27440 0.27218 -0.27104 -0.26758 0.26611 RFO step: Lambda0=4.145066036D-05 Lambda=-4.44086735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00922565 RMS(Int)= 0.00009095 Iteration 2 RMS(Cart)= 0.00010882 RMS(Int)= 0.00003632 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00009 0.00000 -0.00223 -0.00222 2.05637 R2 2.05614 0.00007 0.00000 -0.00019 -0.00018 2.05596 R3 2.65336 0.00010 0.00000 -0.00046 -0.00046 2.65290 R4 3.80299 -0.00041 0.00000 -0.00893 -0.00891 3.79409 R5 4.69169 -0.00039 0.00000 0.01486 0.01484 4.70654 R6 4.53596 -0.00017 0.00000 -0.01143 -0.01141 4.52454 R7 4.68128 -0.00024 0.00000 -0.03214 -0.03215 4.64913 R8 4.53651 -0.00017 0.00000 0.00076 0.00073 4.53725 R9 2.06159 -0.00021 0.00000 -0.00073 -0.00073 2.06087 R10 2.65403 -0.00010 0.00000 0.00061 0.00061 2.65464 R11 4.69163 -0.00039 0.00000 0.01479 0.01477 4.70640 R12 2.05983 -0.00020 0.00000 0.00166 0.00167 2.06150 R13 4.53599 -0.00017 0.00000 -0.01150 -0.01148 4.52451 R14 2.05644 -0.00003 0.00000 0.00015 0.00014 2.05657 R15 2.05983 -0.00020 0.00000 0.00167 0.00167 2.06150 R16 2.05644 -0.00003 0.00000 0.00014 0.00013 2.05657 R17 2.65403 -0.00010 0.00000 0.00061 0.00061 2.65464 R18 2.06159 -0.00021 0.00000 -0.00072 -0.00072 2.06087 R19 2.65336 0.00010 0.00000 -0.00045 -0.00045 2.65291 R20 2.05859 0.00009 0.00000 -0.00223 -0.00222 2.05637 R21 4.68126 -0.00024 0.00000 -0.03203 -0.03204 4.64923 R22 2.05614 0.00007 0.00000 -0.00020 -0.00018 2.05596 R23 4.53649 -0.00017 0.00000 0.00074 0.00071 4.53719 R24 3.80296 -0.00041 0.00000 -0.00895 -0.00892 3.79404 A1 1.97151 0.00008 0.00000 0.00192 0.00189 1.97339 A2 2.07128 -0.00022 0.00000 0.00510 0.00507 2.07634 A3 2.06630 -0.00017 0.00000 0.00068 0.00064 2.06695 A4 2.05275 0.00020 0.00000 0.00141 0.00140 2.05415 A5 2.10510 -0.00055 0.00000 -0.00447 -0.00447 2.10063 A6 2.05178 0.00031 0.00000 0.00073 0.00071 2.05249 A7 1.97101 -0.00002 0.00000 -0.00423 -0.00434 1.96667 A8 2.06779 0.00018 0.00000 -0.00440 -0.00449 2.06329 A9 2.06604 -0.00024 0.00000 -0.00537 -0.00545 2.06059 A10 2.05177 0.00031 0.00000 0.00073 0.00072 2.05249 A11 2.10510 -0.00055 0.00000 -0.00446 -0.00446 2.10064 A12 2.05276 0.00020 0.00000 0.00140 0.00140 2.05415 A13 2.07127 -0.00022 0.00000 0.00510 0.00506 2.07634 A14 2.06630 -0.00017 0.00000 0.00068 0.00063 2.06694 A15 1.97150 0.00008 0.00000 0.00192 0.00189 1.97339 A16 2.06779 0.00018 0.00000 -0.00440 -0.00450 2.06329 A17 2.06604 -0.00025 0.00000 -0.00538 -0.00546 2.06058 A18 1.97100 -0.00002 0.00000 -0.00423 -0.00434 1.96667 D1 -0.37087 -0.00029 0.00000 0.02006 0.02006 -0.35081 D2 -3.10017 -0.00027 0.00000 0.02608 0.02608 -3.07409 D3 -2.87061 0.00018 0.00000 0.00678 0.00679 -2.86382 D4 0.68327 0.00020 0.00000 0.01280 0.01281 0.69608 D5 3.10767 -0.00001 0.00000 0.02081 0.02080 3.12846 D6 -0.68286 -0.00017 0.00000 -0.00327 -0.00322 -0.68608 D7 0.37814 0.00004 0.00000 0.02667 0.02665 0.40479 D8 2.87080 -0.00012 0.00000 0.00259 0.00263 2.87344 D9 -0.37816 -0.00004 0.00000 -0.02678 -0.02675 -0.40491 D10 -3.10768 0.00001 0.00000 -0.02095 -0.02094 -3.12861 D11 -2.87083 0.00012 0.00000 -0.00272 -0.00276 -2.87359 D12 0.68284 0.00017 0.00000 0.00310 0.00306 0.68590 D13 3.10018 0.00027 0.00000 -0.02592 -0.02592 3.07426 D14 -0.68328 -0.00020 0.00000 -0.01266 -0.01267 -0.69596 D15 0.37089 0.00029 0.00000 -0.01994 -0.01994 0.35095 D16 2.87061 -0.00018 0.00000 -0.00668 -0.00670 2.86392 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.022050 0.001800 NO RMS Displacement 0.009229 0.001200 NO Predicted change in Energy=-1.105555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980829 1.219809 0.254532 2 1 0 1.313114 2.148686 -0.204721 3 1 0 0.844838 1.301243 1.330893 4 6 0 1.436469 0.000439 -0.271151 5 1 0 1.820106 0.000369 -1.292009 6 1 0 1.331376 -2.143391 -0.196475 7 1 0 0.819319 -1.294224 1.322327 8 6 0 -0.963410 1.216835 -0.246430 9 1 0 -1.331448 2.143411 0.196364 10 1 0 -0.819305 1.294156 -1.322362 11 6 0 -1.436417 -0.000423 0.271198 12 1 0 -1.819954 -0.000330 1.292094 13 1 0 -1.313191 -2.148676 0.204713 14 1 0 -0.844869 -1.301223 -1.330875 15 6 0 -0.980836 -1.219808 -0.254510 16 6 0 0.963392 -1.216830 0.246393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088182 0.000000 3 H 1.087970 1.815366 0.000000 4 C 1.403856 2.152810 2.146779 0.000000 5 H 2.140842 2.460589 3.085941 1.090564 0.000000 6 H 3.411363 4.292123 3.799351 2.147703 2.456574 7 H 2.736171 3.798596 2.595606 2.143874 3.084201 8 C 2.007744 2.460213 2.401007 2.690659 3.212628 9 H 2.490592 2.674810 2.594730 3.531609 4.091475 10 H 2.394286 2.554712 3.131962 2.804864 2.939608 11 C 2.707826 3.522086 2.832210 2.923630 3.612278 12 H 3.226400 4.083484 2.965926 3.612205 4.464036 13 H 4.075745 5.052963 4.222240 3.522183 4.083640 14 H 3.493177 4.222201 4.088147 2.832286 2.966098 15 C 3.171590 4.075714 3.493177 2.707886 3.226532 16 C 2.436715 3.413577 2.744246 1.404777 2.140611 6 7 8 9 10 6 H 0.000000 7 H 1.813848 0.000000 8 C 4.069355 3.456087 0.000000 9 H 5.061780 4.208435 1.090900 0.000000 10 H 4.208299 4.047120 1.088289 1.813850 0.000000 11 C 3.531530 2.804842 1.404774 2.147706 2.143874 12 H 4.091385 2.939531 2.140611 2.456600 3.084213 13 H 2.674829 2.554751 3.413582 4.292134 3.798550 14 H 2.594639 3.131941 2.744209 3.799305 2.595519 15 C 2.490521 2.394267 2.436719 3.411372 2.736132 16 C 1.090898 1.088292 3.142955 4.069399 3.456017 11 12 13 14 15 11 C 0.000000 12 H 1.090564 0.000000 13 H 2.152812 2.460609 0.000000 14 H 2.146776 3.085949 1.815361 0.000000 15 C 1.403860 2.140848 1.088182 1.087969 0.000000 16 C 2.690603 3.212534 2.460265 2.400980 2.007719 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097671 1.115791 0.254675 2 1 0 1.523142 2.005155 -0.205917 3 1 0 0.967085 1.213760 1.330328 4 6 0 1.430098 -0.144801 -0.266103 5 1 0 1.815074 -0.186546 -1.285603 6 1 0 1.109754 -2.266968 -0.186000 7 1 0 0.680773 -1.366006 1.328691 8 6 0 -0.835390 1.306764 -0.253108 9 1 0 -1.109831 2.266989 0.185883 10 1 0 -0.680772 1.365932 -1.328731 11 6 0 -1.430052 0.144807 0.266145 12 1 0 -1.814927 0.186564 1.285682 13 1 0 -1.523224 -2.005144 0.205903 14 1 0 -0.967121 -1.213743 -1.330316 15 6 0 -1.097684 -1.115796 -0.254660 16 6 0 0.835365 -1.306764 0.253064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137065 3.9848326 2.4295306 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 229.7739010976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556653364 A.U. after 11 cycles Convg = 0.8893D-08 -V/T = 2.0102 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 -0.003707297 0.000024969 -0.000362106 2 1 0.001358244 0.000390585 0.000103349 3 1 -0.000032422 0.000054360 0.000042075 4 6 -0.000054310 -0.000204201 -0.000539569 5 1 0.000046108 0.000039806 -0.000029524 6 1 -0.001488749 0.000452483 -0.000073564 7 1 -0.000022917 -0.000058069 -0.000032423 8 6 -0.001234301 0.000738807 -0.000415493 9 1 0.001494085 -0.000453404 0.000075884 10 1 0.000021238 0.000057438 0.000030807 11 6 0.000047623 0.000206289 0.000530084 12 1 -0.000049830 -0.000039593 0.000027814 13 1 -0.001352227 -0.000390301 -0.000100467 14 1 0.000029600 -0.000053733 -0.000042931 15 6 0.003712366 -0.000017764 0.000363266 16 6 0.001232790 -0.000747670 0.000422798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712366 RMS 0.000933747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001462513 RMS 0.000593658 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- 0.00920 0.02054 0.02227 0.02228 0.02258 Eigenvalues --- 0.02350 0.02354 0.02540 0.02780 0.02824 Eigenvalues --- 0.03012 0.03050 0.03381 0.04819 0.08329 Eigenvalues --- 0.11772 0.13623 0.14724 0.15284 0.15411 Eigenvalues --- 0.15752 0.15919 0.16000 0.16000 0.16631 Eigenvalues --- 0.18080 0.20460 0.23056 0.33021 0.33703 Eigenvalues --- 0.34231 0.35015 0.36480 0.36500 0.36663 Eigenvalues --- 0.36668 0.38170 0.40833 0.44772 0.47367 Eigenvalues --- 0.47422 0.485851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D4 R7 R21 R6 1 0.30851 -0.30846 0.28309 0.28239 0.25366 R13 R24 R4 D9 D7 1 0.25165 0.24991 0.24982 0.23514 -0.23482 RFO step: Lambda0=9.218953462D-03 Lambda=-2.89067023D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.02522487 RMS(Int)= 0.00069533 Iteration 2 RMS(Cart)= 0.00055359 RMS(Int)= 0.00042568 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00042568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05637 0.00093 0.00000 -0.00378 -0.00374 2.05262 R2 2.05596 0.00013 0.00000 -0.00256 -0.00233 2.05363 R3 2.65290 0.00078 0.00000 -0.00471 -0.00471 2.64819 R4 3.79409 -0.00066 0.00000 0.07484 0.07508 3.86917 R5 4.70654 -0.00028 0.00000 0.06557 0.06543 4.77197 R6 4.52454 0.00005 0.00000 0.07611 0.07648 4.60102 R7 4.64913 -0.00039 0.00000 0.08527 0.08521 4.73434 R8 4.53725 -0.00014 0.00000 -0.01848 -0.01893 4.51832 R9 2.06087 0.00004 0.00000 -0.00124 -0.00124 2.05963 R10 2.65464 0.00013 0.00000 -0.00305 -0.00305 2.65160 R11 4.70640 -0.00028 0.00000 0.06556 0.06543 4.77183 R12 2.06150 -0.00068 0.00000 0.00101 0.00109 2.06259 R13 4.52451 0.00005 0.00000 0.07551 0.07588 4.60039 R14 2.05657 -0.00006 0.00000 -0.00191 -0.00211 2.05446 R15 2.06150 -0.00068 0.00000 0.00101 0.00109 2.06259 R16 2.05657 -0.00006 0.00000 -0.00192 -0.00212 2.05445 R17 2.65464 0.00012 0.00000 -0.00301 -0.00301 2.65163 R18 2.06087 0.00004 0.00000 -0.00124 -0.00124 2.05963 R19 2.65291 0.00078 0.00000 -0.00472 -0.00472 2.64819 R20 2.05637 0.00093 0.00000 -0.00379 -0.00376 2.05261 R21 4.64923 -0.00039 0.00000 0.08506 0.08500 4.73423 R22 2.05596 0.00013 0.00000 -0.00257 -0.00234 2.05363 R23 4.53719 -0.00014 0.00000 -0.01821 -0.01866 4.51854 R24 3.79404 -0.00067 0.00000 0.07487 0.07511 3.86914 A1 1.97339 0.00011 0.00000 0.00981 0.00923 1.98262 A2 2.07634 -0.00109 0.00000 0.01488 0.01435 2.09069 A3 2.06695 0.00010 0.00000 0.00757 0.00686 2.07380 A4 2.05415 -0.00033 0.00000 0.01117 0.01020 2.06435 A5 2.10063 0.00022 0.00000 0.01398 0.01302 2.11365 A6 2.05249 0.00020 0.00000 0.00486 0.00372 2.05621 A7 1.96667 -0.00017 0.00000 0.00950 0.00947 1.97615 A8 2.06329 0.00082 0.00000 -0.00772 -0.00782 2.05548 A9 2.06059 0.00005 0.00000 0.00635 0.00653 2.06712 A10 2.05249 0.00020 0.00000 0.00488 0.00372 2.05621 A11 2.10064 0.00022 0.00000 0.01406 0.01309 2.11372 A12 2.05415 -0.00033 0.00000 0.01124 0.01025 2.06440 A13 2.07634 -0.00109 0.00000 0.01490 0.01437 2.09071 A14 2.06694 0.00010 0.00000 0.00762 0.00690 2.07384 A15 1.97339 0.00011 0.00000 0.00981 0.00923 1.98262 A16 2.06329 0.00082 0.00000 -0.00768 -0.00777 2.05551 A17 2.06058 0.00006 0.00000 0.00632 0.00651 2.06709 A18 1.96667 -0.00017 0.00000 0.00950 0.00948 1.97614 D1 -0.35081 -0.00119 0.00000 0.04487 0.04511 -0.30569 D2 -3.07409 -0.00146 0.00000 -0.03480 -0.03487 -3.10896 D3 -2.86382 0.00026 0.00000 -0.01286 -0.01251 -2.87633 D4 0.69608 -0.00002 0.00000 -0.09253 -0.09249 0.60359 D5 3.12846 -0.00087 0.00000 0.01033 0.01044 3.13890 D6 -0.68608 0.00016 0.00000 0.02635 0.02665 -0.65943 D7 0.40479 -0.00102 0.00000 -0.07074 -0.07068 0.33411 D8 2.87344 0.00001 0.00000 -0.05471 -0.05447 2.81897 D9 -0.40491 0.00102 0.00000 0.07083 0.07078 -0.33414 D10 -3.12861 0.00087 0.00000 -0.01066 -0.01077 -3.13938 D11 -2.87359 -0.00001 0.00000 0.05484 0.05460 -2.81899 D12 0.68590 -0.00016 0.00000 -0.02665 -0.02694 0.65895 D13 3.07426 0.00146 0.00000 0.03469 0.03476 3.10902 D14 -0.69596 0.00001 0.00000 0.09255 0.09251 -0.60345 D15 0.35095 0.00119 0.00000 -0.04540 -0.04564 0.30530 D16 2.86392 -0.00026 0.00000 0.01246 0.01211 2.87602 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.058385 0.001800 NO RMS Displacement 0.025268 0.001200 NO Predicted change in Energy= 5.302460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.004940 1.222204 0.248791 2 1 0 1.344010 2.152053 -0.198695 3 1 0 0.822900 1.294850 1.317705 4 6 0 1.432269 -0.002314 -0.282017 5 1 0 1.850987 -0.010927 -1.288247 6 1 0 1.346644 -2.141125 -0.207258 7 1 0 0.849949 -1.297829 1.326130 8 6 0 -0.980850 1.219879 -0.250000 9 1 0 -1.346735 2.141218 0.206712 10 1 0 -0.850029 1.297560 -1.326471 11 6 0 -1.431994 0.002422 0.282153 12 1 0 -1.850590 0.011282 1.288432 13 1 0 -1.343952 -2.151976 0.199226 14 1 0 -0.823399 -1.295149 -1.317567 15 6 0 -1.005019 -1.222247 -0.248601 16 6 0 0.980883 -1.219856 0.249689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086200 0.000000 3 H 1.086735 1.818192 0.000000 4 C 1.401361 2.157783 2.147807 0.000000 5 H 2.144503 2.474395 3.090793 1.089907 0.000000 6 H 3.411264 4.293187 3.795490 2.141829 2.441443 7 H 2.745041 3.804060 2.592834 2.145598 3.081097 8 C 2.047477 2.505306 2.390990 2.705166 3.257628 9 H 2.525219 2.721136 2.580302 3.543508 4.134253 10 H 2.434756 2.610717 3.128955 2.826560 3.001513 11 C 2.725368 3.543774 2.797728 2.919300 3.639272 12 H 3.271274 4.123095 2.965796 3.639184 4.510148 13 H 4.111550 5.090005 4.222185 3.544015 4.123627 14 H 3.483298 4.222883 4.045127 2.798539 2.966888 15 C 3.203541 4.111731 3.482869 2.725752 3.271839 16 C 2.442179 3.420918 2.736670 1.403164 2.140990 6 7 8 9 10 6 H 0.000000 7 H 1.819102 0.000000 8 C 4.088447 3.489250 0.000000 9 H 5.075837 4.231497 1.091478 0.000000 10 H 4.231142 4.081943 1.087170 1.819100 0.000000 11 C 3.543324 2.826271 1.403182 2.141824 2.145632 12 H 4.134277 3.001351 2.141010 2.441437 3.081128 13 H 2.721149 2.610111 3.420972 4.293202 3.804078 14 H 2.580222 3.128775 2.736760 3.795514 2.592861 15 C 2.525146 2.434419 2.442246 3.411302 2.745042 16 C 1.091475 1.087175 3.170235 4.088578 3.489112 11 12 13 14 15 11 C 0.000000 12 H 1.089907 0.000000 13 H 2.157790 2.474417 0.000000 14 H 2.147832 3.090812 1.818183 0.000000 15 C 1.401364 2.144541 1.086195 1.086733 0.000000 16 C 2.704994 3.257595 2.505245 2.391107 2.047463 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071404 -1.163072 -0.254688 2 1 0 1.465941 -2.071607 0.191108 3 1 0 0.886798 -1.247037 -1.322332 4 6 0 1.431594 0.084365 0.272547 5 1 0 1.855731 0.117853 1.275983 6 1 0 1.223502 2.214725 0.197067 7 1 0 0.765715 1.342948 -1.332497 8 6 0 -0.907964 -1.273633 0.257211 9 1 0 -1.223635 -2.214805 -0.196518 10 1 0 -0.765859 -1.342665 1.332841 11 6 0 -1.431366 -0.084439 -0.272682 12 1 0 -1.855367 -0.118168 -1.276168 13 1 0 -1.465933 2.071552 -0.191636 14 1 0 -0.887366 1.247326 1.322200 15 6 0 -1.071538 1.163128 0.254501 16 6 0 0.907948 1.273630 -0.256898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4986548 3.9162575 2.4008606 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 228.9376034128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555991698 A.U. after 14 cycles Convg = 0.3781D-08 -V/T = 2.0102 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 -0.007101064 -0.002396011 -0.000491427 2 1 0.001244861 0.000927082 -0.000832270 3 1 0.002035666 0.000190027 0.000567358 4 6 0.004039545 -0.000002488 0.002622685 5 1 -0.001507448 0.000588768 -0.000875089 6 1 -0.001980797 0.000500085 0.000836276 7 1 -0.001243569 -0.000164787 0.000075202 8 6 -0.002036919 0.000242325 0.001459718 9 1 0.001990235 -0.000500841 -0.000832832 10 1 0.001254976 0.000160660 -0.000077897 11 6 -0.004090498 0.000005281 -0.002670556 12 1 0.001515649 -0.000589792 0.000876606 13 1 -0.001246266 -0.000927191 0.000835728 14 1 -0.002028260 -0.000183780 -0.000567897 15 6 0.007113227 0.002425527 0.000496850 16 6 0.002040662 -0.000274865 -0.001422457 ------------------------------------------------------------------- Cartesian Forces: Max 0.007113227 RMS 0.002080394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002290557 RMS 0.001131647 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- 0.00672 0.01949 0.02226 0.02227 0.02229 Eigenvalues --- 0.02348 0.02352 0.02438 0.02545 0.02717 Eigenvalues --- 0.02748 0.02935 0.03936 0.04741 0.08224 Eigenvalues --- 0.11782 0.13841 0.14944 0.15528 0.15599 Eigenvalues --- 0.15772 0.15948 0.16000 0.16000 0.16627 Eigenvalues --- 0.18165 0.20877 0.23170 0.33203 0.33596 Eigenvalues --- 0.34093 0.35035 0.36460 0.36500 0.36665 Eigenvalues --- 0.36670 0.38144 0.41168 0.44751 0.47379 Eigenvalues --- 0.47690 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R21 R13 R4 R24 1 0.33215 0.33111 0.32494 0.32345 0.32340 R6 R5 R11 D4 D14 1 0.32134 0.29574 0.29456 -0.17518 0.17346 RFO step: Lambda0=7.457946245D-03 Lambda=-9.09209049D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.094 Iteration 1 RMS(Cart)= 0.02489696 RMS(Int)= 0.00015323 Iteration 2 RMS(Cart)= 0.00018502 RMS(Int)= 0.00008415 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05262 0.00228 0.00000 0.00207 0.00206 2.05468 R2 2.05363 -0.00032 0.00000 -0.00248 -0.00243 2.05120 R3 2.64819 -0.00042 0.00000 -0.00650 -0.00649 2.64169 R4 3.86917 -0.00028 0.00000 0.09705 0.09701 3.96618 R5 4.77197 -0.00014 0.00000 0.08669 0.08669 4.85867 R6 4.60102 -0.00059 0.00000 0.09713 0.09724 4.69826 R7 4.73434 -0.00127 0.00000 0.10232 0.10234 4.83668 R8 4.51832 0.00106 0.00000 0.05244 0.05235 4.57067 R9 2.05963 0.00023 0.00000 -0.00055 -0.00055 2.05908 R10 2.65160 -0.00064 0.00000 -0.00338 -0.00337 2.64822 R11 4.77183 -0.00014 0.00000 0.08632 0.08632 4.85816 R12 2.06259 -0.00134 0.00000 0.00110 0.00110 2.06368 R13 4.60039 -0.00055 0.00000 0.09834 0.09845 4.69884 R14 2.05446 0.00053 0.00000 0.00153 0.00148 2.05594 R15 2.06259 -0.00134 0.00000 0.00108 0.00108 2.06367 R16 2.05445 0.00056 0.00000 0.00160 0.00154 2.05599 R17 2.65163 -0.00067 0.00000 -0.00341 -0.00341 2.64822 R18 2.05963 0.00023 0.00000 -0.00055 -0.00055 2.05908 R19 2.64819 -0.00045 0.00000 -0.00656 -0.00656 2.64164 R20 2.05261 0.00229 0.00000 0.00207 0.00206 2.05467 R21 4.73423 -0.00129 0.00000 0.10199 0.10201 4.83624 R22 2.05363 -0.00031 0.00000 -0.00245 -0.00241 2.05122 R23 4.51854 0.00104 0.00000 0.05222 0.05213 4.57066 R24 3.86914 -0.00029 0.00000 0.09703 0.09700 3.96614 A1 1.98262 0.00045 0.00000 0.00545 0.00540 1.98802 A2 2.09069 -0.00191 0.00000 0.00169 0.00165 2.09235 A3 2.07380 0.00003 0.00000 0.00198 0.00189 2.07569 A4 2.06435 -0.00051 0.00000 0.00388 0.00367 2.06802 A5 2.11365 -0.00070 0.00000 0.00499 0.00477 2.11842 A6 2.05621 0.00071 0.00000 0.00226 0.00202 2.05823 A7 1.97615 -0.00081 0.00000 0.00386 0.00383 1.97997 A8 2.05548 0.00206 0.00000 -0.00250 -0.00252 2.05296 A9 2.06712 0.00013 0.00000 0.00658 0.00661 2.07373 A10 2.05621 0.00072 0.00000 0.00225 0.00202 2.05824 A11 2.11372 -0.00072 0.00000 0.00487 0.00466 2.11838 A12 2.06440 -0.00050 0.00000 0.00386 0.00366 2.06806 A13 2.09071 -0.00192 0.00000 0.00166 0.00163 2.09233 A14 2.07384 0.00002 0.00000 0.00195 0.00187 2.07571 A15 1.98262 0.00046 0.00000 0.00547 0.00541 1.98803 A16 2.05551 0.00205 0.00000 -0.00248 -0.00251 2.05300 A17 2.06709 0.00016 0.00000 0.00672 0.00674 2.07383 A18 1.97614 -0.00081 0.00000 0.00389 0.00386 1.98001 D1 -0.30569 -0.00216 0.00000 0.00850 0.00855 -0.29715 D2 -3.10896 -0.00063 0.00000 -0.02908 -0.02908 -3.13804 D3 -2.87633 0.00043 0.00000 -0.01067 -0.01059 -2.88692 D4 0.60359 0.00196 0.00000 -0.04826 -0.04822 0.55537 D5 3.13890 -0.00193 0.00000 0.00433 0.00432 -3.13996 D6 -0.65943 -0.00004 0.00000 0.01848 0.01857 -0.64086 D7 0.33411 -0.00019 0.00000 -0.03339 -0.03340 0.30071 D8 2.81897 0.00170 0.00000 -0.01924 -0.01916 2.79980 D9 -0.33414 0.00019 0.00000 0.03353 0.03355 -0.30059 D10 -3.13938 0.00195 0.00000 -0.00375 -0.00375 3.14006 D11 -2.81899 -0.00169 0.00000 0.01969 0.01960 -2.79939 D12 0.65895 0.00007 0.00000 -0.01760 -0.01769 0.64126 D13 3.10902 0.00063 0.00000 0.02858 0.02857 3.13759 D14 -0.60345 -0.00197 0.00000 0.04769 0.04765 -0.55580 D15 0.30530 0.00218 0.00000 -0.00858 -0.00862 0.29668 D16 2.87602 -0.00043 0.00000 0.01053 0.01045 2.88647 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.067038 0.001800 NO RMS Displacement 0.024934 0.001200 NO Predicted change in Energy= 9.216137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027584 1.218814 0.250085 2 1 0 1.376014 2.148951 -0.192233 3 1 0 0.827550 1.285905 1.314829 4 6 0 1.441900 -0.004680 -0.284329 5 1 0 1.869424 -0.015994 -1.286507 6 1 0 1.371802 -2.141228 -0.206343 7 1 0 0.885424 -1.301371 1.336306 8 6 0 -1.008798 1.222032 -0.258008 9 1 0 -1.371994 2.141134 0.206656 10 1 0 -0.885184 1.301570 -1.336016 11 6 0 -1.442094 0.004608 0.284199 12 1 0 -1.870178 0.015755 1.286138 13 1 0 -1.375688 -2.148964 0.192034 14 1 0 -0.827182 -1.285742 -1.314922 15 6 0 -1.027413 -1.218736 -0.250197 16 6 0 1.008847 -1.222010 0.258291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087292 0.000000 3 H 1.085447 1.821235 0.000000 4 C 1.397924 2.156606 2.144840 0.000000 5 H 2.143492 2.475455 3.089885 1.089618 0.000000 6 H 3.408327 4.290204 3.788854 2.139119 2.435365 7 H 2.747984 3.805500 2.588012 2.148844 3.082142 8 C 2.098814 2.559460 2.418692 2.740700 3.297678 9 H 2.571096 2.776819 2.607194 3.572616 4.170075 10 H 2.486211 2.671949 3.156055 2.868389 3.053897 11 C 2.752230 3.573084 2.802714 2.939512 3.665200 12 H 3.304207 4.156185 2.981919 3.665603 4.539178 13 H 4.137754 5.117773 4.232405 3.572629 4.155285 14 H 3.487435 4.232212 4.033249 2.802138 2.980730 15 C 3.227218 4.137769 3.487609 2.751836 3.303360 16 C 2.440909 3.420695 2.727412 1.401378 2.140436 6 7 8 9 10 6 H 0.000000 7 H 1.822550 0.000000 8 C 4.120855 3.535177 0.000000 9 H 5.102706 4.268828 1.092050 0.000000 10 H 4.268841 4.129365 1.087983 1.822550 0.000000 11 C 3.572570 2.868772 1.401376 2.139082 2.148803 12 H 4.170194 3.054617 2.140436 2.435304 3.082081 13 H 2.776233 2.672153 3.420637 4.290125 3.805484 14 H 2.606978 3.156307 2.727450 3.788866 2.588048 15 C 2.570826 2.486517 2.440851 3.408251 2.747939 16 C 1.092055 1.087956 3.211043 4.120899 3.535197 11 12 13 14 15 11 C 0.000000 12 H 1.089616 0.000000 13 H 2.156566 2.475398 0.000000 14 H 2.144833 3.089863 1.821244 0.000000 15 C 1.397895 2.143490 1.087285 1.085459 0.000000 16 C 2.740871 3.298079 2.559227 2.418691 2.098792 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018908 1.225213 -0.254241 2 1 0 -1.361579 2.158710 0.185491 3 1 0 -0.816993 1.288512 -1.318862 4 6 0 -1.442275 0.005794 0.282386 5 1 0 -1.871210 -0.000321 1.284006 6 1 0 -1.386647 -2.131354 0.209346 7 1 0 -0.892483 -1.298351 -1.334544 8 6 0 1.016766 1.215707 0.256606 9 1 0 1.386844 2.131251 -0.209650 10 1 0 0.892251 1.298543 1.334261 11 6 0 1.442475 -0.005875 -0.282248 12 1 0 1.871969 0.000070 -1.283628 13 1 0 1.361259 -2.158729 -0.185284 14 1 0 0.816632 -1.288355 1.318963 15 6 0 1.018743 -1.225142 0.254361 16 6 0 -1.016808 -1.215693 -0.256881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4965930 3.8026129 2.3606387 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 227.7261502546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.555133114 A.U. after 14 cycles Convg = 0.4660D-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 -0.007100864 -0.000533455 -0.001647541 2 1 -0.000000678 0.000328701 -0.000717835 3 1 0.001670794 0.000289779 0.001090391 4 6 0.003771229 -0.000720782 0.003726369 5 1 -0.001960650 0.000667326 -0.001229506 6 1 -0.002595680 0.000656101 0.001228891 7 1 -0.002511359 0.000216946 -0.000843076 8 6 -0.001705736 0.001163208 0.002475430 9 1 0.002601799 -0.000648416 -0.001225588 10 1 0.002503802 -0.000211275 0.000860560 11 6 -0.003746968 0.000743153 -0.003689844 12 1 0.001972159 -0.000670257 0.001236987 13 1 -0.000017911 -0.000334027 0.000709444 14 1 -0.001662796 -0.000292078 -0.001079027 15 6 0.007093906 0.000491805 0.001645570 16 6 0.001688952 -0.001146729 -0.002541225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007100864 RMS 0.002222148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002436391 RMS 0.001119664 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 8 Eigenvalues --- 0.00429 0.01993 0.02227 0.02227 0.02238 Eigenvalues --- 0.02342 0.02351 0.02402 0.02632 0.02692 Eigenvalues --- 0.02739 0.02899 0.04051 0.04705 0.08218 Eigenvalues --- 0.11813 0.14011 0.15044 0.15624 0.15677 Eigenvalues --- 0.15786 0.15964 0.16000 0.16000 0.16640 Eigenvalues --- 0.18269 0.20899 0.23184 0.33321 0.33557 Eigenvalues --- 0.34152 0.35067 0.36460 0.36500 0.36664 Eigenvalues --- 0.36673 0.38140 0.41175 0.44785 0.47386 Eigenvalues --- 0.47660 0.486801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R5 R21 1 0.34456 0.34429 0.30394 0.30184 0.29190 R7 R6 R13 D14 D4 1 0.29078 0.27046 0.26274 0.21490 -0.21235 RFO step: Lambda0=6.455866824D-03 Lambda=-8.22539213D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.01956038 RMS(Int)= 0.00023902 Iteration 2 RMS(Cart)= 0.00026558 RMS(Int)= 0.00014074 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05468 0.00156 0.00000 0.00004 0.00002 2.05471 R2 2.05120 0.00026 0.00000 -0.00109 -0.00108 2.05012 R3 2.64169 0.00044 0.00000 -0.00469 -0.00469 2.63700 R4 3.96618 -0.00059 0.00000 0.10460 0.10455 4.07073 R5 4.85867 -0.00110 0.00000 0.08772 0.08773 4.94640 R6 4.69826 -0.00150 0.00000 0.07880 0.07884 4.77710 R7 4.83668 -0.00165 0.00000 0.08872 0.08874 4.92542 R8 4.57067 0.00102 0.00000 0.06035 0.06032 4.63099 R9 2.05908 0.00037 0.00000 -0.00044 -0.00044 2.05864 R10 2.64822 -0.00054 0.00000 -0.00363 -0.00363 2.64459 R11 4.85816 -0.00109 0.00000 0.08854 0.08856 4.94672 R12 2.06368 -0.00127 0.00000 0.00028 0.00027 2.06395 R13 4.69884 -0.00154 0.00000 0.07596 0.07600 4.77484 R14 2.05594 0.00027 0.00000 0.00022 0.00019 2.05613 R15 2.06367 -0.00126 0.00000 0.00033 0.00032 2.06399 R16 2.05599 0.00023 0.00000 0.00009 0.00007 2.05606 R17 2.64822 -0.00052 0.00000 -0.00353 -0.00353 2.64469 R18 2.05908 0.00037 0.00000 -0.00043 -0.00043 2.05864 R19 2.64164 0.00048 0.00000 -0.00458 -0.00458 2.63706 R20 2.05467 0.00156 0.00000 0.00002 0.00001 2.05468 R21 4.83624 -0.00163 0.00000 0.08917 0.08919 4.92543 R22 2.05122 0.00025 0.00000 -0.00112 -0.00111 2.05011 R23 4.57066 0.00102 0.00000 0.06091 0.06089 4.63155 R24 3.96614 -0.00059 0.00000 0.10470 0.10465 4.07079 A1 1.98802 0.00027 0.00000 0.00806 0.00779 1.99581 A2 2.09235 -0.00140 0.00000 0.00597 0.00574 2.09809 A3 2.07569 0.00022 0.00000 0.00537 0.00512 2.08082 A4 2.06802 -0.00103 0.00000 0.00041 0.00016 2.06818 A5 2.11842 0.00041 0.00000 0.01011 0.00985 2.12827 A6 2.05823 0.00016 0.00000 0.00011 -0.00015 2.05808 A7 1.97997 -0.00081 0.00000 0.00757 0.00732 1.98730 A8 2.05296 0.00243 0.00000 0.00644 0.00624 2.05920 A9 2.07373 -0.00020 0.00000 0.00728 0.00710 2.08083 A10 2.05824 0.00015 0.00000 0.00014 -0.00013 2.05810 A11 2.11838 0.00043 0.00000 0.01038 0.01011 2.12849 A12 2.06806 -0.00104 0.00000 0.00045 0.00019 2.06825 A13 2.09233 -0.00139 0.00000 0.00599 0.00576 2.09809 A14 2.07571 0.00023 0.00000 0.00550 0.00524 2.08095 A15 1.98803 0.00026 0.00000 0.00804 0.00777 1.99580 A16 2.05300 0.00244 0.00000 0.00643 0.00624 2.05924 A17 2.07383 -0.00022 0.00000 0.00698 0.00680 2.08063 A18 1.98001 -0.00080 0.00000 0.00752 0.00728 1.98728 D1 -0.29715 -0.00161 0.00000 0.02228 0.02236 -0.27479 D2 -3.13804 0.00010 0.00000 -0.01811 -0.01806 3.12709 D3 -2.88692 0.00011 0.00000 -0.01883 -0.01885 -2.90577 D4 0.55537 0.00181 0.00000 -0.05922 -0.05926 0.49611 D5 -3.13996 -0.00159 0.00000 0.01251 0.01245 -3.12751 D6 -0.64086 0.00041 0.00000 0.04896 0.04906 -0.59180 D7 0.30071 0.00031 0.00000 -0.02770 -0.02778 0.27292 D8 2.79980 0.00231 0.00000 0.00875 0.00883 2.80864 D9 -0.30059 -0.00030 0.00000 0.02762 0.02770 -0.27289 D10 3.14006 0.00158 0.00000 -0.01394 -0.01388 3.12618 D11 -2.79939 -0.00233 0.00000 -0.00942 -0.00950 -2.80889 D12 0.64126 -0.00044 0.00000 -0.05098 -0.05108 0.59019 D13 3.13759 -0.00009 0.00000 0.01883 0.01877 -3.12683 D14 -0.55580 -0.00179 0.00000 0.06017 0.06022 -0.49558 D15 0.29668 0.00161 0.00000 -0.02292 -0.02300 0.27368 D16 2.88647 -0.00010 0.00000 0.01843 0.01845 2.90493 Item Value Threshold Converged? Maximum Force 0.002436 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.053206 0.001800 NO RMS Displacement 0.019572 0.001200 NO Predicted change in Energy= 1.178696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052967 1.218486 0.256431 2 1 0 1.398863 2.149502 -0.186056 3 1 0 0.833126 1.281755 1.316915 4 6 0 1.446578 -0.005541 -0.285863 5 1 0 1.876414 -0.016430 -1.286804 6 1 0 1.394463 -2.144797 -0.203815 7 1 0 0.902686 -1.303290 1.341596 8 6 0 -1.036865 1.225227 -0.265943 9 1 0 -1.394408 2.145198 0.201771 10 1 0 -0.902912 1.302246 -1.342933 11 6 0 -1.445686 0.005981 0.286264 12 1 0 -1.874956 0.017836 1.287437 13 1 0 -1.398957 -2.149183 0.188199 14 1 0 -0.834921 -1.283033 -1.316301 15 6 0 -1.053380 -1.218690 -0.255602 16 6 0 1.037003 -1.225222 0.264687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087304 0.000000 3 H 1.084878 1.825367 0.000000 4 C 1.395440 2.157881 2.145309 0.000000 5 H 2.141181 2.476079 3.090807 1.089386 0.000000 6 H 3.411762 4.294338 3.790643 2.141463 2.436204 7 H 2.749459 3.808108 2.586099 2.151417 3.084257 8 C 2.154140 2.606422 2.450613 2.771764 3.327321 9 H 2.617523 2.820069 2.636473 3.596480 4.193658 10 H 2.527932 2.711895 3.176325 2.889257 3.076802 11 C 2.777467 3.592941 2.807637 2.948330 3.675784 12 H 3.328253 4.175293 2.988657 3.675379 4.549799 13 H 4.166267 5.142622 4.245884 3.594024 4.177598 14 H 3.506452 4.248475 4.036626 2.810521 2.992739 15 C 3.261702 4.166900 3.504846 2.778928 3.330541 16 C 2.443774 3.423868 2.726478 1.399457 2.138437 6 7 8 9 10 6 H 0.000000 7 H 1.827094 0.000000 8 C 4.155994 3.569235 0.000000 9 H 5.132871 4.297431 1.092217 0.000000 10 H 4.296234 4.153998 1.088018 1.827087 0.000000 11 C 3.596175 2.888385 1.399510 2.141499 2.151555 12 H 4.194034 3.076297 2.138499 2.436240 3.084385 13 H 2.820797 2.709875 3.424033 4.294405 3.808253 14 H 2.636365 3.175548 2.726794 3.790823 2.586310 15 C 2.617689 2.526736 2.443995 3.411925 2.749555 16 C 1.092195 1.088057 3.253798 4.156374 3.568726 11 12 13 14 15 11 C 0.000000 12 H 1.089386 0.000000 13 H 2.157900 2.476060 0.000000 14 H 2.145415 3.090856 1.825342 0.000000 15 C 1.395472 2.141251 1.087290 1.084872 0.000000 16 C 2.771294 3.327269 2.606426 2.450911 2.154169 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025416 -1.241967 -0.255026 2 1 0 1.347272 -2.182119 0.186280 3 1 0 0.809428 -1.296938 -1.316764 4 6 0 1.444809 -0.029085 0.292954 5 1 0 1.869805 -0.031210 1.296017 6 1 0 1.443078 2.111039 0.217239 7 1 0 0.939463 1.285838 -1.333145 8 6 0 -1.066572 -1.201416 0.257086 9 1 0 -1.443176 -2.111389 -0.215203 10 1 0 -0.939805 -1.284735 1.334477 11 6 0 -1.444058 0.028683 -0.293359 12 1 0 -1.868511 0.029830 -1.296654 13 1 0 -1.347497 2.181867 -0.188432 14 1 0 -0.811322 1.298317 1.316138 15 6 0 -1.025954 1.242241 0.254189 16 6 0 1.066570 1.201461 -0.255837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4802403 3.7034458 2.3220830 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 226.5489901177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553993584 A.U. after 14 cycles Convg = 0.8701D-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 -0.008084083 -0.000520287 -0.002494413 2 1 -0.000304980 0.000040376 -0.000668003 3 1 0.001763038 0.000318731 0.001185555 4 6 0.004961712 -0.001087760 0.004691336 5 1 -0.002089771 0.000668135 -0.001471598 6 1 -0.002794360 0.001063258 0.001354631 7 1 -0.002557833 0.000310651 -0.001272006 8 6 -0.000466049 0.000613098 0.003327577 9 1 0.002808983 -0.001079047 -0.001353202 10 1 0.002590738 -0.000325263 0.001247313 11 6 -0.005118078 0.001065731 -0.004843697 12 1 0.002112714 -0.000663867 0.001476452 13 1 0.000308697 -0.000041730 0.000677815 14 1 -0.001749305 -0.000299357 -0.001187677 15 6 0.008129106 0.000621556 0.002498573 16 6 0.000489471 -0.000684223 -0.003168657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008129106 RMS 0.002614861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002347234 RMS 0.001179856 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00311 0.01984 0.02227 0.02227 0.02246 Eigenvalues --- 0.02326 0.02350 0.02377 0.02630 0.02637 Eigenvalues --- 0.02695 0.02821 0.04006 0.04624 0.08226 Eigenvalues --- 0.11853 0.14251 0.15201 0.15720 0.15759 Eigenvalues --- 0.15811 0.15984 0.16000 0.16000 0.16651 Eigenvalues --- 0.18376 0.20906 0.23202 0.33480 0.33522 Eigenvalues --- 0.34185 0.35120 0.36461 0.36500 0.36665 Eigenvalues --- 0.36675 0.38135 0.41176 0.44769 0.47396 Eigenvalues --- 0.47650 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R7 R21 R5 1 0.35430 0.35358 0.31190 0.30809 0.30769 R11 R13 R6 R8 R23 1 0.30255 0.27196 0.25613 0.21356 0.21207 RFO step: Lambda0=5.949610737D-03 Lambda=-1.01699083D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.206 Iteration 1 RMS(Cart)= 0.02066661 RMS(Int)= 0.00014683 Iteration 2 RMS(Cart)= 0.00019539 RMS(Int)= 0.00008038 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05471 0.00111 0.00000 0.00038 0.00037 2.05507 R2 2.05012 0.00042 0.00000 -0.00004 -0.00005 2.05007 R3 2.63700 0.00006 0.00000 -0.00480 -0.00480 2.63220 R4 4.07073 -0.00057 0.00000 0.10667 0.10660 4.17733 R5 4.94640 -0.00145 0.00000 0.08872 0.08875 5.03515 R6 4.77710 -0.00206 0.00000 0.07229 0.07229 4.84939 R7 4.92542 -0.00153 0.00000 0.09557 0.09559 5.02102 R8 4.63099 0.00082 0.00000 0.07579 0.07582 4.70681 R9 2.05864 0.00053 0.00000 0.00029 0.00029 2.05893 R10 2.64459 -0.00126 0.00000 -0.00543 -0.00543 2.63916 R11 4.94672 -0.00146 0.00000 0.08676 0.08679 5.03350 R12 2.06395 -0.00151 0.00000 -0.00132 -0.00134 2.06261 R13 4.77484 -0.00192 0.00000 0.07851 0.07851 4.85335 R14 2.05613 0.00005 0.00000 -0.00031 -0.00031 2.05582 R15 2.06399 -0.00154 0.00000 -0.00143 -0.00145 2.06254 R16 2.05606 0.00015 0.00000 -0.00001 -0.00001 2.05605 R17 2.64469 -0.00135 0.00000 -0.00564 -0.00564 2.63905 R18 2.05864 0.00053 0.00000 0.00028 0.00028 2.05892 R19 2.63706 -0.00004 0.00000 -0.00507 -0.00507 2.63199 R20 2.05468 0.00115 0.00000 0.00042 0.00041 2.05509 R21 4.92543 -0.00158 0.00000 0.09413 0.09416 5.01959 R22 2.05011 0.00044 0.00000 0.00001 0.00000 2.05011 R23 4.63155 0.00078 0.00000 0.07517 0.07520 4.70675 R24 4.07079 -0.00058 0.00000 0.10639 0.10631 4.17710 A1 1.99581 0.00024 0.00000 0.00636 0.00624 2.00205 A2 2.09809 -0.00124 0.00000 0.00185 0.00176 2.09985 A3 2.08082 0.00018 0.00000 0.00392 0.00382 2.08464 A4 2.06818 -0.00079 0.00000 -0.00145 -0.00154 2.06665 A5 2.12827 -0.00008 0.00000 0.00705 0.00695 2.13522 A6 2.05808 0.00036 0.00000 -0.00018 -0.00026 2.05782 A7 1.98730 -0.00068 0.00000 0.00678 0.00658 1.99388 A8 2.05920 0.00223 0.00000 0.00726 0.00710 2.06630 A9 2.08083 -0.00054 0.00000 0.00416 0.00399 2.08482 A10 2.05810 0.00039 0.00000 -0.00025 -0.00031 2.05779 A11 2.12849 -0.00014 0.00000 0.00650 0.00642 2.13491 A12 2.06825 -0.00077 0.00000 -0.00155 -0.00161 2.06664 A13 2.09809 -0.00126 0.00000 0.00178 0.00169 2.09979 A14 2.08095 0.00016 0.00000 0.00373 0.00364 2.08459 A15 1.99580 0.00027 0.00000 0.00644 0.00632 2.00212 A16 2.05924 0.00221 0.00000 0.00728 0.00711 2.06636 A17 2.08063 -0.00047 0.00000 0.00484 0.00465 2.08528 A18 1.98728 -0.00070 0.00000 0.00691 0.00670 1.99398 D1 -0.27479 -0.00161 0.00000 0.00846 0.00850 -0.26629 D2 3.12709 0.00060 0.00000 -0.01560 -0.01556 3.11153 D3 -2.90577 0.00010 0.00000 -0.01990 -0.01995 -2.92572 D4 0.49611 0.00230 0.00000 -0.04396 -0.04401 0.45210 D5 -3.12751 -0.00163 0.00000 0.01126 0.01119 -3.11632 D6 -0.59180 -0.00003 0.00000 0.04682 0.04687 -0.54493 D7 0.27292 0.00073 0.00000 -0.01248 -0.01256 0.26037 D8 2.80864 0.00232 0.00000 0.02308 0.02312 2.83176 D9 -0.27289 -0.00074 0.00000 0.01280 0.01287 -0.26002 D10 3.12618 0.00167 0.00000 -0.00791 -0.00785 3.11834 D11 -2.80889 -0.00228 0.00000 -0.02129 -0.02132 -2.83021 D12 0.59019 0.00014 0.00000 -0.04199 -0.04204 0.54815 D13 -3.12683 -0.00060 0.00000 0.01409 0.01404 -3.11279 D14 -0.49558 -0.00235 0.00000 0.04209 0.04214 -0.45344 D15 0.27368 0.00166 0.00000 -0.00693 -0.00697 0.26672 D16 2.90493 -0.00008 0.00000 0.02108 0.02113 2.92606 Item Value Threshold Converged? Maximum Force 0.002347 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.055037 0.001800 NO RMS Displacement 0.020668 0.001200 NO Predicted change in Energy= 1.174704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079290 1.218031 0.262267 2 1 0 1.424365 2.147859 -0.183819 3 1 0 0.849215 1.280766 1.320581 4 6 0 1.455141 -0.006357 -0.285259 5 1 0 1.877184 -0.017370 -1.289679 6 1 0 1.416996 -2.146891 -0.194774 7 1 0 0.918630 -1.299025 1.348883 8 6 0 -1.065989 1.225771 -0.270874 9 1 0 -1.417567 2.146032 0.198995 10 1 0 -0.918513 1.301350 -1.346194 11 6 0 -1.456582 0.005433 0.284542 12 1 0 -1.880335 0.014398 1.288255 13 1 0 -1.423275 -2.148457 0.179803 14 1 0 -0.846029 -1.278302 -1.322103 15 6 0 -1.078276 -1.217559 -0.264125 16 6 0 1.065763 -1.225636 0.273485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087497 0.000000 3 H 1.084850 1.829171 0.000000 4 C 1.392902 2.156823 2.145357 0.000000 5 H 2.138080 2.473093 3.091170 1.089541 0.000000 6 H 3.412570 4.294771 3.790450 2.142785 2.438330 7 H 2.746291 3.806042 2.580880 2.151570 3.086012 8 C 2.210548 2.657008 2.490735 2.806144 3.353450 9 H 2.664485 2.867600 2.673002 3.622117 4.213293 10 H 2.566185 2.748959 3.199527 2.910312 3.091624 11 C 2.810967 3.620664 2.831351 2.966975 3.686826 12 H 3.355706 4.199964 3.009182 3.688059 4.556940 13 H 4.195578 5.167166 4.269093 3.618031 4.194513 14 H 3.528280 4.264852 4.050489 2.826353 3.001148 15 C 3.296100 4.194723 3.531026 2.808141 3.350665 16 C 2.443731 3.423185 2.724951 1.396586 2.135835 6 7 8 9 10 6 H 0.000000 7 H 1.830334 0.000000 8 C 4.188778 3.596793 0.000000 9 H 5.159360 4.318388 1.091451 0.000000 10 H 4.320965 4.171388 1.088014 1.830342 0.000000 11 C 3.622111 2.911368 1.396523 2.142663 2.151329 12 H 4.212237 3.092404 2.135759 2.438135 3.085720 13 H 2.864865 2.751873 3.422890 4.294535 3.805866 14 H 2.673312 3.201346 2.724673 3.790311 2.580782 15 C 2.663615 2.568280 2.443370 3.412235 2.746142 16 C 1.091486 1.087895 3.293948 4.188153 3.598106 11 12 13 14 15 11 C 0.000000 12 H 1.089536 0.000000 13 H 2.156692 2.472956 0.000000 14 H 2.145240 3.091089 1.829236 0.000000 15 C 1.392789 2.137968 1.087505 1.084871 0.000000 16 C 2.806755 3.353645 2.656254 2.490707 2.210427 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051212 1.244366 -0.252963 2 1 0 -1.367066 2.183945 0.194336 3 1 0 -0.832610 1.298195 -1.314196 4 6 0 -1.451296 0.031507 0.302989 5 1 0 -1.861137 0.034112 1.312506 6 1 0 -1.468638 -2.109555 0.218848 7 1 0 -0.967863 -1.279067 -1.333452 8 6 0 1.099947 1.199070 0.253975 9 1 0 1.468996 2.108740 -0.223065 10 1 0 0.967632 1.281457 1.330766 11 6 0 1.452582 -0.032395 -0.302278 12 1 0 1.864089 -0.037088 -1.311103 13 1 0 1.365872 -2.184432 -0.190298 14 1 0 0.829367 -1.295575 1.315757 15 6 0 1.050093 -1.243792 0.254841 16 6 0 -1.099888 -1.198877 -0.256580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4746869 3.5962922 2.2818897 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3862419270 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552834381 A.U. after 15 cycles Convg = 0.1929D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008472665 0.000189148 -0.002650147 2 1 -0.000898640 -0.000132839 -0.000554428 3 1 0.001541558 0.000291777 0.000981498 4 6 0.004998531 -0.000996563 0.004334325 5 1 -0.001858699 0.000577532 -0.001315136 6 1 -0.002812231 0.000992502 0.001189384 7 1 -0.002545340 0.000311445 -0.001418742 8 6 0.001044083 0.001090908 0.002913560 9 1 0.002806767 -0.000958228 -0.001186481 10 1 0.002502775 -0.000286028 0.001494353 11 6 -0.004777156 0.001087745 -0.004091127 12 1 0.001856334 -0.000591199 0.001326211 13 1 0.000854030 0.000127900 0.000519920 14 1 -0.001531147 -0.000316835 -0.000961679 15 6 0.008400179 -0.000399821 0.002678592 16 6 -0.001108379 -0.000987443 -0.003260102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008472665 RMS 0.002596252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002289112 RMS 0.001104863 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00275 0.01988 0.02227 0.02228 0.02249 Eigenvalues --- 0.02313 0.02350 0.02371 0.02599 0.02632 Eigenvalues --- 0.02675 0.02757 0.03955 0.04564 0.08229 Eigenvalues --- 0.11876 0.14438 0.15317 0.15767 0.15801 Eigenvalues --- 0.15830 0.15998 0.16000 0.16000 0.16657 Eigenvalues --- 0.18491 0.20910 0.23228 0.33517 0.33641 Eigenvalues --- 0.34221 0.35170 0.36463 0.36500 0.36665 Eigenvalues --- 0.36675 0.38133 0.41178 0.44775 0.47404 Eigenvalues --- 0.47640 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R21 R5 1 0.35700 0.35557 0.30828 0.30192 0.29750 R7 R6 R8 R23 R13 1 0.29329 0.26561 0.23579 0.23521 0.23376 RFO step: Lambda0=6.220272636D-03 Lambda=-8.66277632D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.223 Iteration 1 RMS(Cart)= 0.02080383 RMS(Int)= 0.00017962 Iteration 2 RMS(Cart)= 0.00025305 RMS(Int)= 0.00009956 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05507 0.00088 0.00000 0.00009 0.00008 2.05515 R2 2.05007 0.00040 0.00000 0.00017 0.00014 2.05021 R3 2.63220 0.00045 0.00000 -0.00368 -0.00368 2.62852 R4 4.17733 -0.00098 0.00000 0.10648 0.10640 4.28373 R5 5.03515 -0.00184 0.00000 0.08478 0.08482 5.11997 R6 4.84939 -0.00205 0.00000 0.07616 0.07612 4.92550 R7 5.02102 -0.00181 0.00000 0.08742 0.08744 5.10846 R8 4.70681 0.00052 0.00000 0.08267 0.08274 4.78954 R9 2.05893 0.00049 0.00000 0.00041 0.00041 2.05934 R10 2.63916 -0.00074 0.00000 -0.00464 -0.00464 2.63452 R11 5.03350 -0.00180 0.00000 0.08922 0.08924 5.12275 R12 2.06261 -0.00120 0.00000 -0.00129 -0.00131 2.06130 R13 4.85335 -0.00229 0.00000 0.06314 0.06309 4.91644 R14 2.05582 0.00010 0.00000 -0.00019 -0.00017 2.05565 R15 2.06254 -0.00114 0.00000 -0.00105 -0.00107 2.06147 R16 2.05605 -0.00010 0.00000 -0.00083 -0.00081 2.05524 R17 2.63905 -0.00059 0.00000 -0.00421 -0.00421 2.63483 R18 2.05892 0.00050 0.00000 0.00043 0.00043 2.05936 R19 2.63199 0.00066 0.00000 -0.00311 -0.00311 2.62888 R20 2.05509 0.00082 0.00000 -0.00002 -0.00004 2.05505 R21 5.01959 -0.00170 0.00000 0.09097 0.09099 5.11058 R22 2.05011 0.00038 0.00000 0.00013 0.00010 2.05021 R23 4.70675 0.00053 0.00000 0.08242 0.08249 4.78924 R24 4.17710 -0.00097 0.00000 0.10706 0.10700 4.28410 A1 2.00205 0.00013 0.00000 0.00600 0.00586 2.00791 A2 2.09985 -0.00089 0.00000 0.00284 0.00272 2.10257 A3 2.08464 0.00010 0.00000 0.00343 0.00333 2.08797 A4 2.06665 -0.00076 0.00000 -0.00265 -0.00271 2.06394 A5 2.13522 0.00010 0.00000 0.00728 0.00722 2.14244 A6 2.05782 0.00023 0.00000 -0.00085 -0.00090 2.05692 A7 1.99388 -0.00065 0.00000 0.00708 0.00679 2.00066 A8 2.06630 0.00193 0.00000 0.00912 0.00888 2.07518 A9 2.08482 -0.00048 0.00000 0.00451 0.00424 2.08907 A10 2.05779 0.00019 0.00000 -0.00073 -0.00081 2.05698 A11 2.13491 0.00020 0.00000 0.00827 0.00817 2.14308 A12 2.06664 -0.00080 0.00000 -0.00251 -0.00261 2.06403 A13 2.09979 -0.00086 0.00000 0.00298 0.00286 2.10265 A14 2.08459 0.00013 0.00000 0.00367 0.00356 2.08815 A15 2.00212 0.00010 0.00000 0.00577 0.00563 2.00775 A16 2.06636 0.00196 0.00000 0.00903 0.00883 2.07519 A17 2.08528 -0.00062 0.00000 0.00309 0.00286 2.08814 A18 1.99398 -0.00062 0.00000 0.00676 0.00652 2.00050 D1 -0.26629 -0.00139 0.00000 0.00907 0.00911 -0.25719 D2 3.11153 0.00072 0.00000 -0.00945 -0.00941 3.10213 D3 -2.92572 0.00012 0.00000 -0.02120 -0.02128 -2.94700 D4 0.45210 0.00222 0.00000 -0.03972 -0.03979 0.41231 D5 -3.11632 -0.00143 0.00000 0.00781 0.00774 -3.10859 D6 -0.54493 -0.00026 0.00000 0.04559 0.04561 -0.49933 D7 0.26037 0.00080 0.00000 -0.01039 -0.01047 0.24990 D8 2.83176 0.00196 0.00000 0.02739 0.02740 2.85916 D9 -0.26002 -0.00078 0.00000 0.00938 0.00947 -0.25055 D10 3.11834 0.00136 0.00000 -0.01482 -0.01473 3.10360 D11 -2.83021 -0.00207 0.00000 -0.03185 -0.03187 -2.86208 D12 0.54815 0.00007 0.00000 -0.05604 -0.05608 0.49207 D13 -3.11279 -0.00071 0.00000 0.01216 0.01211 -3.10068 D14 -0.45344 -0.00216 0.00000 0.04273 0.04280 -0.41065 D15 0.26672 0.00131 0.00000 -0.01240 -0.01243 0.25428 D16 2.92606 -0.00014 0.00000 0.01817 0.01826 2.94432 Item Value Threshold Converged? Maximum Force 0.002289 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.054574 0.001800 NO RMS Displacement 0.020829 0.001200 NO Predicted change in Energy= 1.335384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103698 1.217970 0.274250 2 1 0 1.444596 2.149531 -0.171537 3 1 0 0.861075 1.275851 1.330114 4 6 0 1.466059 -0.004278 -0.282130 5 1 0 1.881255 -0.009633 -1.289678 6 1 0 1.439740 -2.147893 -0.195560 7 1 0 0.930053 -1.300669 1.348534 8 6 0 -1.093747 1.226353 -0.282336 9 1 0 -1.438723 2.150015 0.184427 10 1 0 -0.929178 1.294684 -1.355225 11 6 0 -1.462970 0.006704 0.283514 12 1 0 -1.875525 0.017414 1.292113 13 1 0 -1.446370 -2.147799 0.182675 14 1 0 -0.868656 -1.282461 -1.325865 15 6 0 -1.105934 -1.219025 -0.269110 16 6 0 1.094642 -1.226720 0.275798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087540 0.000000 3 H 1.084926 1.832695 0.000000 4 C 1.390954 2.156752 2.145708 0.000000 5 H 2.134824 2.470404 3.091366 1.089756 0.000000 6 H 3.415067 4.297494 3.792698 2.145524 2.442168 7 H 2.743680 3.805160 2.577508 2.151045 3.087348 8 C 2.266853 2.703280 2.534517 2.840257 3.375357 9 H 2.709369 2.905209 2.714007 3.646425 4.226029 10 H 2.606464 2.786877 3.227445 2.928480 3.099043 11 C 2.838139 3.640429 2.847330 2.983167 3.695814 12 H 3.369443 4.208491 3.012323 3.693900 4.558483 13 H 4.223698 5.191357 4.285124 3.645952 4.220505 14 H 3.564085 4.296763 4.073224 2.859026 3.030414 15 C 3.334165 4.226333 3.556831 2.844456 3.380456 16 C 2.444707 3.423689 2.725618 1.394130 2.133254 6 7 8 9 10 6 H 0.000000 7 H 1.833520 0.000000 8 C 4.220382 3.625099 0.000000 9 H 5.186710 4.344360 1.090884 0.000000 10 H 4.336811 4.183647 1.087586 1.833509 0.000000 11 C 3.646578 2.927465 1.394294 2.145738 2.151579 12 H 4.229977 3.100289 2.133447 2.442489 3.087942 13 H 2.910789 2.779251 3.424248 4.297821 3.805694 14 H 2.712058 3.223057 2.726494 3.793132 2.578023 15 C 2.710842 2.601668 2.445444 3.415681 2.744016 16 C 1.090794 1.087805 3.334386 4.222396 3.621265 11 12 13 14 15 11 C 0.000000 12 H 1.089765 0.000000 13 H 2.156925 2.470460 0.000000 14 H 2.145986 3.091483 1.832555 0.000000 15 C 1.391143 2.135057 1.087486 1.084923 0.000000 16 C 2.839503 3.376782 2.704404 2.534358 2.267051 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081591 -1.241365 -0.255537 2 1 0 1.392825 -2.181282 0.194387 3 1 0 0.858934 -1.291403 -1.316190 4 6 0 1.459666 -0.028741 0.311345 5 1 0 1.854626 -0.034926 1.326991 6 1 0 1.482468 2.115127 0.230198 7 1 0 0.985193 1.282992 -1.326101 8 6 0 -1.126204 -1.202362 0.257047 9 1 0 -1.482097 -2.117068 -0.219063 10 1 0 -0.984696 -1.276815 1.332814 11 6 0 -1.456980 0.026479 -0.312684 12 1 0 -1.849398 0.027255 -1.329343 13 1 0 -1.394789 2.179845 -0.205574 14 1 0 -0.866656 1.298418 1.311799 15 6 0 -1.084075 1.242710 0.250346 16 6 0 1.126601 1.202922 -0.250502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633323 3.4962313 2.2420576 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2258090984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551501390 A.U. after 15 cycles Convg = 0.1628D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008840373 0.000649291 -0.002893543 2 1 -0.001130591 -0.000312065 -0.000418347 3 1 0.001297107 0.000320791 0.000746758 4 6 0.004760963 -0.000981324 0.003358389 5 1 -0.001516618 0.000479144 -0.001096542 6 1 -0.002717437 0.001027957 0.000975773 7 1 -0.002144209 0.000191306 -0.001537309 8 6 0.002836869 0.000896232 0.003372676 9 1 0.002748625 -0.001100088 -0.000978397 10 1 0.002231077 -0.000242350 0.001396964 11 6 -0.005249476 0.000824340 -0.003860682 12 1 0.001563916 -0.000447896 0.001094900 13 1 0.001180376 0.000300583 0.000476340 14 1 -0.001303271 -0.000267487 -0.000751973 15 6 0.009015054 -0.000247290 0.002767927 16 6 -0.002732014 -0.001091144 -0.002652933 ------------------------------------------------------------------- Cartesian Forces: Max 0.009015054 RMS 0.002655682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002483229 RMS 0.001050880 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00249 0.01991 0.02227 0.02230 0.02251 Eigenvalues --- 0.02299 0.02354 0.02375 0.02560 0.02628 Eigenvalues --- 0.02662 0.02690 0.03916 0.04504 0.08230 Eigenvalues --- 0.11899 0.14632 0.15432 0.15806 0.15838 Eigenvalues --- 0.15850 0.15999 0.16000 0.16011 0.16668 Eigenvalues --- 0.18614 0.20913 0.23260 0.33517 0.33801 Eigenvalues --- 0.34260 0.35224 0.36464 0.36500 0.36665 Eigenvalues --- 0.36676 0.38132 0.41178 0.44767 0.47411 Eigenvalues --- 0.47640 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R5 R7 R11 1 0.35690 0.35375 0.31481 0.30938 0.29255 R21 R13 R23 R8 R6 1 0.28971 0.27646 0.25994 0.25069 0.21702 RFO step: Lambda0=6.597357545D-03 Lambda=-7.13200786D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.235 Iteration 1 RMS(Cart)= 0.02461642 RMS(Int)= 0.00019805 Iteration 2 RMS(Cart)= 0.00035384 RMS(Int)= 0.00008671 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 0.00054 0.00000 -0.00013 -0.00015 2.05501 R2 2.05021 0.00040 0.00000 0.00060 0.00056 2.05078 R3 2.62852 0.00073 0.00000 -0.00243 -0.00243 2.62609 R4 4.28373 -0.00128 0.00000 0.10636 0.10628 4.39001 R5 5.11997 -0.00194 0.00000 0.09211 0.09214 5.21211 R6 4.92550 -0.00248 0.00000 0.05625 0.05620 4.98170 R7 5.10846 -0.00174 0.00000 0.09358 0.09361 5.20207 R8 4.78954 0.00012 0.00000 0.08628 0.08636 4.87590 R9 2.05934 0.00043 0.00000 0.00055 0.00055 2.05989 R10 2.63452 -0.00037 0.00000 -0.00383 -0.00383 2.63069 R11 5.12275 -0.00204 0.00000 0.08278 0.08284 5.20559 R12 2.06130 -0.00098 0.00000 -0.00121 -0.00124 2.06006 R13 4.91644 -0.00199 0.00000 0.08143 0.08139 4.99783 R14 2.05565 -0.00022 0.00000 -0.00108 -0.00105 2.05460 R15 2.06147 -0.00110 0.00000 -0.00172 -0.00174 2.05973 R16 2.05524 0.00019 0.00000 0.00016 0.00019 2.05543 R17 2.63483 -0.00066 0.00000 -0.00464 -0.00463 2.63020 R18 2.05936 0.00042 0.00000 0.00050 0.00050 2.05985 R19 2.62888 0.00035 0.00000 -0.00348 -0.00347 2.62541 R20 2.05505 0.00069 0.00000 0.00018 0.00017 2.05522 R21 5.11058 -0.00196 0.00000 0.08536 0.08539 5.19597 R22 2.05021 0.00040 0.00000 0.00054 0.00050 2.05071 R23 4.78924 0.00014 0.00000 0.09012 0.09020 4.87945 R24 4.28410 -0.00132 0.00000 0.10504 0.10493 4.38903 A1 2.00791 0.00003 0.00000 0.00469 0.00459 2.01250 A2 2.10257 -0.00069 0.00000 0.00175 0.00168 2.10425 A3 2.08797 0.00011 0.00000 0.00301 0.00295 2.09092 A4 2.06394 -0.00058 0.00000 -0.00242 -0.00250 2.06144 A5 2.14244 0.00002 0.00000 0.00738 0.00728 2.14972 A6 2.05692 0.00021 0.00000 -0.00062 -0.00069 2.05623 A7 2.00066 -0.00049 0.00000 0.00590 0.00572 2.00639 A8 2.07518 0.00152 0.00000 0.00788 0.00774 2.08292 A9 2.08907 -0.00066 0.00000 0.00134 0.00116 2.09023 A10 2.05698 0.00028 0.00000 -0.00088 -0.00089 2.05609 A11 2.14308 -0.00015 0.00000 0.00573 0.00570 2.14878 A12 2.06403 -0.00051 0.00000 -0.00266 -0.00269 2.06134 A13 2.10265 -0.00077 0.00000 0.00148 0.00140 2.10405 A14 2.08815 0.00007 0.00000 0.00286 0.00280 2.09095 A15 2.00775 0.00010 0.00000 0.00521 0.00512 2.01287 A16 2.07519 0.00144 0.00000 0.00805 0.00784 2.08302 A17 2.08814 -0.00040 0.00000 0.00411 0.00385 2.09199 A18 2.00050 -0.00055 0.00000 0.00657 0.00630 2.00680 D1 -0.25719 -0.00112 0.00000 0.01216 0.01219 -0.24500 D2 3.10213 0.00074 0.00000 -0.01119 -0.01114 3.09099 D3 -2.94700 0.00028 0.00000 -0.01282 -0.01292 -2.95992 D4 0.41231 0.00214 0.00000 -0.03617 -0.03624 0.37607 D5 -3.10859 -0.00114 0.00000 0.01797 0.01788 -3.09071 D6 -0.49933 -0.00028 0.00000 0.05845 0.05847 -0.44085 D7 0.24990 0.00080 0.00000 -0.00507 -0.00517 0.24474 D8 2.85916 0.00166 0.00000 0.03541 0.03543 2.89459 D9 -0.25055 -0.00082 0.00000 0.00755 0.00760 -0.24295 D10 3.10360 0.00131 0.00000 -0.00415 -0.00410 3.09951 D11 -2.86208 -0.00144 0.00000 -0.02549 -0.02548 -2.88757 D12 0.49207 0.00069 0.00000 -0.03719 -0.03718 0.45489 D13 -3.10068 -0.00074 0.00000 0.00737 0.00733 -3.09335 D14 -0.41065 -0.00223 0.00000 0.03277 0.03284 -0.37781 D15 0.25428 0.00131 0.00000 -0.00458 -0.00461 0.24967 D16 2.94432 -0.00018 0.00000 0.02081 0.02090 2.96521 Item Value Threshold Converged? Maximum Force 0.002483 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.059856 0.001800 NO RMS Displacement 0.024744 0.001200 NO Predicted change in Energy= 1.513958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133125 1.220468 0.274411 2 1 0 1.469760 2.147012 -0.184686 3 1 0 0.892750 1.286661 1.330607 4 6 0 1.472224 -0.007376 -0.281092 5 1 0 1.874037 -0.019323 -1.294307 6 1 0 1.460417 -2.152515 -0.170704 7 1 0 0.938160 -1.287973 1.362729 8 6 0 -1.123125 1.227182 -0.278813 9 1 0 -1.463164 2.147965 0.195056 10 1 0 -0.942477 1.301298 -1.348828 11 6 0 -1.477171 0.002079 0.278857 12 1 0 -1.883380 0.002244 1.290368 13 1 0 -1.465213 -2.150838 0.160668 14 1 0 -0.878334 -1.272508 -1.340797 15 6 0 -1.128422 -1.218267 -0.286212 16 6 0 1.120828 -1.226066 0.292726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087463 0.000000 3 H 1.085225 1.835554 0.000000 4 C 1.389667 2.156545 2.146601 0.000000 5 H 2.132349 2.467328 3.091714 1.090046 0.000000 6 H 3.417932 4.299559 3.795275 2.148009 2.446236 7 H 2.741300 3.804761 2.575234 2.151116 3.089528 8 C 2.323094 2.752817 2.580218 2.874017 3.401174 9 H 2.758127 2.957406 2.753480 3.672699 4.248794 10 H 2.636203 2.808799 3.247714 2.946773 3.111233 11 C 2.880650 3.674237 2.893589 3.002094 3.702149 12 H 3.408158 4.244922 3.059124 3.705355 4.560614 13 H 4.257934 5.215827 4.329566 3.663074 4.220296 14 H 3.587450 4.306188 4.101522 2.872047 3.024596 15 C 3.372881 4.252759 3.601930 2.868735 3.386515 16 C 2.446634 3.424519 2.728189 1.392103 2.131250 6 7 8 9 10 6 H 0.000000 7 H 1.836192 0.000000 8 C 4.255435 3.642741 0.000000 9 H 5.212987 4.351493 1.089963 0.000000 10 H 4.369291 4.194480 1.087685 1.836175 0.000000 11 C 3.670668 2.944968 1.391842 2.147568 2.150169 12 H 4.237770 3.103383 2.130913 2.445487 3.088397 13 H 2.944337 2.822355 3.423622 4.298941 3.803824 14 H 2.759219 3.257138 2.726937 3.794800 2.574617 15 C 2.754678 2.644736 2.445466 3.416897 2.740791 16 C 1.090135 1.087247 3.373486 4.250957 3.652328 11 12 13 14 15 11 C 0.000000 12 H 1.090027 0.000000 13 H 2.156192 2.467154 0.000000 14 H 2.146266 3.091624 1.835834 0.000000 15 C 1.389306 2.131950 1.087574 1.085190 0.000000 16 C 2.873697 3.395482 2.749590 2.582093 2.322575 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119984 1.239063 -0.245626 2 1 0 -1.428245 2.171898 0.220604 3 1 0 -0.907846 1.299431 -1.308201 4 6 0 -1.464074 0.018020 0.321675 5 1 0 -1.837847 0.014527 1.345630 6 1 0 -1.491207 -2.127197 0.215617 7 1 0 -0.997185 -1.274129 -1.333518 8 6 0 1.150504 1.208853 0.245025 9 1 0 1.492657 2.122999 -0.240039 10 1 0 1.000793 1.287794 1.319461 11 6 0 1.468447 -0.022959 -0.319579 12 1 0 1.846463 -0.031316 -1.341927 13 1 0 1.423755 -2.175169 -0.196475 14 1 0 0.893412 -1.284583 1.318741 15 6 0 1.115101 -1.236326 0.257534 16 6 0 -1.149120 -1.207361 -0.259012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4543443 3.3976052 2.2021926 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0820837563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.549966783 A.U. after 15 cycles Convg = 0.1696D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009437990 0.000371806 -0.002589775 2 1 -0.001490561 -0.000399718 -0.000407936 3 1 0.001032805 0.000242054 0.000401528 4 6 0.005224270 -0.000528743 0.003167000 5 1 -0.001214103 0.000313499 -0.000810513 6 1 -0.002673465 0.001062210 0.000724865 7 1 -0.001888258 0.000150260 -0.001289726 8 6 0.004301164 0.001241068 0.002071731 9 1 0.002638609 -0.000922328 -0.000709743 10 1 0.001774513 -0.000065847 0.001573831 11 6 -0.004460206 0.000866958 -0.002366193 12 1 0.001154672 -0.000382613 0.000823750 13 1 0.001382355 0.000434658 0.000288212 14 1 -0.000978255 -0.000312006 -0.000417487 15 6 0.009137856 -0.001088394 0.002995041 16 6 -0.004503405 -0.000982864 -0.003454582 ------------------------------------------------------------------- Cartesian Forces: Max 0.009437990 RMS 0.002702501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002647216 RMS 0.001020787 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00190 0.01995 0.02227 0.02237 0.02255 Eigenvalues --- 0.02290 0.02356 0.02432 0.02529 0.02620 Eigenvalues --- 0.02636 0.02663 0.03886 0.04457 0.08233 Eigenvalues --- 0.11918 0.14801 0.15527 0.15835 0.15863 Eigenvalues --- 0.15869 0.16000 0.16001 0.16022 0.16678 Eigenvalues --- 0.18747 0.20914 0.23292 0.33524 0.33949 Eigenvalues --- 0.34299 0.35275 0.36466 0.36500 0.36669 Eigenvalues --- 0.36676 0.38132 0.41178 0.44773 0.47417 Eigenvalues --- 0.47642 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R21 R6 1 0.35503 0.34993 0.32240 0.31559 0.29429 R8 R5 R7 R23 R13 1 0.28494 0.28249 0.27781 0.25518 0.19673 RFO step: Lambda0=6.763807938D-03 Lambda=-6.02503585D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.03396175 RMS(Int)= 0.00034590 Iteration 2 RMS(Cart)= 0.00075862 RMS(Int)= 0.00009505 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00009505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05501 0.00062 0.00000 0.00039 0.00036 2.05536 R2 2.05078 0.00026 0.00000 0.00043 0.00039 2.05117 R3 2.62609 0.00040 0.00000 -0.00294 -0.00293 2.62316 R4 4.39001 -0.00171 0.00000 0.10279 0.10257 4.49258 R5 5.21211 -0.00225 0.00000 0.07813 0.07823 5.29033 R6 4.98170 -0.00179 0.00000 0.09015 0.09012 5.07182 R7 5.20207 -0.00222 0.00000 0.07944 0.07950 5.28157 R8 4.87590 -0.00018 0.00000 0.09836 0.09846 4.97437 R9 2.05989 0.00030 0.00000 0.00042 0.00042 2.06031 R10 2.63069 -0.00031 0.00000 -0.00389 -0.00388 2.62681 R11 5.20559 -0.00202 0.00000 0.09565 0.09571 5.30130 R12 2.06006 -0.00091 0.00000 -0.00170 -0.00173 2.05832 R13 4.99783 -0.00265 0.00000 0.04710 0.04705 5.04488 R14 2.05460 0.00033 0.00000 0.00068 0.00070 2.05530 R15 2.05973 -0.00064 0.00000 -0.00073 -0.00078 2.05895 R16 2.05543 -0.00040 0.00000 -0.00152 -0.00150 2.05392 R17 2.63020 0.00015 0.00000 -0.00261 -0.00262 2.62758 R18 2.05985 0.00033 0.00000 0.00052 0.00052 2.06038 R19 2.62541 0.00106 0.00000 -0.00120 -0.00121 2.62420 R20 2.05522 0.00033 0.00000 -0.00030 -0.00034 2.05488 R21 5.19597 -0.00180 0.00000 0.09602 0.09609 5.29207 R22 2.05071 0.00036 0.00000 0.00084 0.00079 2.05150 R23 4.87945 -0.00036 0.00000 0.08532 0.08543 4.96488 R24 4.38903 -0.00164 0.00000 0.10503 0.10486 4.49389 A1 2.01250 0.00005 0.00000 0.00457 0.00449 2.01699 A2 2.10425 -0.00065 0.00000 0.00095 0.00091 2.10516 A3 2.09092 0.00007 0.00000 0.00271 0.00267 2.09359 A4 2.06144 -0.00033 0.00000 -0.00259 -0.00260 2.05884 A5 2.14972 -0.00022 0.00000 0.00492 0.00490 2.15462 A6 2.05623 0.00025 0.00000 -0.00107 -0.00107 2.05516 A7 2.00639 -0.00049 0.00000 0.00613 0.00585 2.01223 A8 2.08292 0.00102 0.00000 0.00719 0.00697 2.08989 A9 2.09023 -0.00021 0.00000 0.00465 0.00438 2.09460 A10 2.05609 0.00016 0.00000 -0.00062 -0.00069 2.05540 A11 2.14878 0.00001 0.00000 0.00728 0.00715 2.15593 A12 2.06134 -0.00044 0.00000 -0.00232 -0.00241 2.05894 A13 2.10405 -0.00049 0.00000 0.00146 0.00144 2.10549 A14 2.09095 0.00006 0.00000 0.00224 0.00221 2.09316 A15 2.01287 -0.00007 0.00000 0.00346 0.00339 2.01626 A16 2.08302 0.00117 0.00000 0.00686 0.00678 2.08980 A17 2.09199 -0.00066 0.00000 -0.00020 -0.00033 2.09166 A18 2.00680 -0.00041 0.00000 0.00483 0.00471 2.01151 D1 -0.24500 -0.00122 0.00000 0.00127 0.00132 -0.24368 D2 3.09099 0.00065 0.00000 -0.00625 -0.00618 3.08481 D3 -2.95992 0.00021 0.00000 -0.02194 -0.02205 -2.98197 D4 0.37607 0.00208 0.00000 -0.02947 -0.02955 0.34652 D5 -3.09071 -0.00120 0.00000 -0.00095 -0.00102 -3.09172 D6 -0.44085 -0.00107 0.00000 0.02639 0.02637 -0.41449 D7 0.24474 0.00072 0.00000 -0.00829 -0.00834 0.23640 D8 2.89459 0.00086 0.00000 0.01905 0.01904 2.91363 D9 -0.24295 -0.00073 0.00000 0.00273 0.00285 -0.24009 D10 3.09951 0.00091 0.00000 -0.02236 -0.02223 3.07728 D11 -2.88757 -0.00130 0.00000 -0.03913 -0.03917 -2.92674 D12 0.45489 0.00034 0.00000 -0.06423 -0.06425 0.39064 D13 -3.09335 -0.00067 0.00000 0.01023 0.01015 -3.08321 D14 -0.37781 -0.00203 0.00000 0.03031 0.03039 -0.34742 D15 0.24967 0.00091 0.00000 -0.01512 -0.01517 0.23450 D16 2.96521 -0.00045 0.00000 0.00496 0.00508 2.97029 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.081066 0.001800 NO RMS Displacement 0.034445 0.001200 NO Predicted change in Energy= 1.659529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152109 1.218631 0.300673 2 1 0 1.484939 2.153206 -0.145175 3 1 0 0.895854 1.267413 1.354291 4 6 0 1.488914 0.001273 -0.275063 5 1 0 1.886172 0.008413 -1.290359 6 1 0 1.487092 -2.146964 -0.199455 7 1 0 0.956970 -1.305213 1.346648 8 6 0 -1.146612 1.225552 -0.305738 9 1 0 -1.481817 2.155531 0.152405 10 1 0 -0.945524 1.279523 -1.372499 11 6 0 -1.481778 0.008949 0.278130 12 1 0 -1.873406 0.024611 1.295552 13 1 0 -1.492799 -2.145634 0.191955 14 1 0 -0.921233 -1.294633 -1.333615 15 6 0 -1.160444 -1.222642 -0.277142 16 6 0 1.151576 -1.227971 0.279374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087652 0.000000 3 H 1.085430 1.838491 0.000000 4 C 1.388118 2.155853 2.147004 0.000000 5 H 2.129521 2.464259 3.091923 1.090271 0.000000 6 H 3.419002 4.300513 3.797586 2.149568 2.448467 7 H 2.738965 3.803281 2.573363 2.149376 3.089148 8 C 2.377372 2.794885 2.632321 2.906165 3.413017 9 H 2.799524 2.981645 2.808310 3.694429 4.246768 10 H 2.683891 2.859510 3.290319 2.960536 3.104991 11 C 2.898483 3.684893 2.897411 3.021770 3.715273 12 H 3.401354 4.229077 3.035920 3.711141 4.563072 13 H 4.280845 5.240287 4.324995 3.703772 4.272543 14 H 3.645016 4.369170 4.134093 2.934060 3.095371 15 C 3.411977 4.290900 3.618054 2.918402 3.438601 16 C 2.446695 3.423993 2.729062 1.390049 2.128929 6 7 8 9 10 6 H 0.000000 7 H 1.838480 0.000000 8 C 4.280368 3.682418 0.000000 9 H 5.239245 4.398937 1.089549 0.000000 10 H 4.362851 4.206436 1.086889 1.838568 0.000000 11 C 3.700032 2.969216 1.390453 2.150260 2.150931 12 H 4.271267 3.127630 2.129464 2.449683 3.090997 13 H 3.005487 2.835664 3.425265 4.301360 3.805092 14 H 2.795141 3.272853 2.731055 3.798176 2.574565 15 C 2.805326 2.669636 2.448400 3.420503 2.739859 16 C 1.089218 1.087617 3.412301 4.289402 3.662518 11 12 13 14 15 11 C 0.000000 12 H 1.090304 0.000000 13 H 2.156334 2.464295 0.000000 14 H 2.147385 3.091853 1.838003 0.000000 15 C 1.388668 2.130098 1.087394 1.085606 0.000000 16 C 2.909387 3.428133 2.800441 2.627302 2.378062 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147118 -1.231427 0.261848 2 1 0 -1.453022 -2.170374 -0.193988 3 1 0 -0.927517 -1.275992 1.323897 4 6 0 -1.477796 -0.018786 -0.327240 5 1 0 -1.838991 -0.031765 -1.355861 6 1 0 -1.503960 2.129405 -0.254914 7 1 0 -1.018652 1.295720 1.310159 8 6 0 1.171429 -1.211818 -0.263372 9 1 0 1.501256 -2.137251 0.207698 10 1 0 1.008631 -1.269361 -1.336458 11 6 0 1.471488 0.009320 0.330048 12 1 0 1.827251 -0.000566 1.360629 13 1 0 1.460131 2.163784 0.241004 14 1 0 0.952641 1.304369 -1.302406 15 6 0 1.155383 1.236398 -0.238068 16 6 0 -1.174681 1.214985 0.236824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4443396 3.3029160 2.1626604 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 221.9448807826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548223171 A.U. after 15 cycles Convg = 0.3768D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009318468 0.001392705 -0.003242743 2 1 -0.001596998 -0.000579429 -0.000172698 3 1 0.000624894 0.000294019 0.000136380 4 6 0.004088932 -0.000776640 0.001488086 5 1 -0.000796134 0.000305715 -0.000569477 6 1 -0.002567146 0.000832254 0.000459543 7 1 -0.001411355 -0.000052984 -0.001596623 8 6 0.005970842 0.000949825 0.003779852 9 1 0.002625388 -0.001077341 -0.000503134 10 1 0.001555049 -0.000077346 0.001114818 11 6 -0.005191404 0.000250687 -0.002631017 12 1 0.000908482 -0.000178061 0.000558142 13 1 0.001725740 0.000473572 0.000365222 14 1 -0.000720208 -0.000211434 -0.000020074 15 6 0.009825329 -0.000298676 0.002286343 16 6 -0.005722945 -0.001246864 -0.001452619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009825329 RMS 0.002796632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002856842 RMS 0.001037497 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- 0.00081 0.02001 0.02227 0.02243 0.02258 Eigenvalues --- 0.02281 0.02356 0.02504 0.02562 0.02610 Eigenvalues --- 0.02663 0.02670 0.03865 0.04418 0.08236 Eigenvalues --- 0.11935 0.14953 0.15608 0.15859 0.15882 Eigenvalues --- 0.15892 0.16000 0.16009 0.16030 0.16690 Eigenvalues --- 0.18891 0.20914 0.23322 0.33534 0.34082 Eigenvalues --- 0.34336 0.35323 0.36468 0.36500 0.36674 Eigenvalues --- 0.36693 0.38132 0.41178 0.44795 0.47423 Eigenvalues --- 0.47644 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R5 R7 R23 1 0.35256 0.34490 0.32986 0.32320 0.31086 R13 R11 R21 R8 D6 1 0.30841 0.27246 0.26662 0.25323 0.19759 RFO step: Lambda0=6.560339689D-03 Lambda=-6.04823106D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.04661030 RMS(Int)= 0.00064944 Iteration 2 RMS(Cart)= 0.00162685 RMS(Int)= 0.00012873 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00012873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05536 0.00008 0.00000 -0.00057 -0.00066 2.05470 R2 2.05117 0.00040 0.00000 0.00127 0.00121 2.05237 R3 2.62316 0.00122 0.00000 -0.00034 -0.00035 2.62281 R4 4.49258 -0.00192 0.00000 0.10315 0.10275 4.59533 R5 5.29033 -0.00204 0.00000 0.09907 0.09920 5.38953 R6 5.07182 -0.00286 0.00000 0.04024 0.04022 5.11204 R7 5.28157 -0.00181 0.00000 0.09911 0.09927 5.38084 R8 4.97437 -0.00093 0.00000 0.08091 0.08106 5.05543 R9 2.06031 0.00024 0.00000 0.00048 0.00048 2.06080 R10 2.62681 0.00050 0.00000 -0.00169 -0.00170 2.62511 R11 5.30130 -0.00246 0.00000 0.07270 0.07288 5.37418 R12 2.05832 -0.00033 0.00000 -0.00022 -0.00032 2.05800 R13 5.04488 -0.00152 0.00000 0.09777 0.09778 5.14266 R14 2.05530 -0.00061 0.00000 -0.00191 -0.00191 2.05339 R15 2.05895 -0.00081 0.00000 -0.00181 -0.00188 2.05707 R16 2.05392 0.00053 0.00000 0.00130 0.00131 2.05523 R17 2.62758 -0.00019 0.00000 -0.00339 -0.00338 2.62420 R18 2.06038 0.00019 0.00000 0.00034 0.00034 2.06072 R19 2.62420 0.00029 0.00000 -0.00257 -0.00256 2.62165 R20 2.05488 0.00061 0.00000 0.00070 0.00063 2.05551 R21 5.29207 -0.00250 0.00000 0.07311 0.07323 5.36530 R22 2.05150 0.00008 0.00000 0.00018 0.00013 2.05163 R23 4.96488 -0.00047 0.00000 0.10748 0.10761 5.07249 R24 4.49389 -0.00207 0.00000 0.09967 0.09925 4.59313 A1 2.01699 -0.00014 0.00000 0.00225 0.00221 2.01920 A2 2.10516 -0.00031 0.00000 0.00099 0.00103 2.10619 A3 2.09359 -0.00001 0.00000 0.00120 0.00121 2.09480 A4 2.05884 -0.00030 0.00000 -0.00209 -0.00217 2.05668 A5 2.15462 -0.00006 0.00000 0.00664 0.00649 2.16110 A6 2.05516 0.00015 0.00000 -0.00054 -0.00060 2.05457 A7 2.01223 -0.00032 0.00000 0.00370 0.00363 2.01586 A8 2.08989 0.00087 0.00000 0.00550 0.00550 2.09539 A9 2.09460 -0.00067 0.00000 -0.00155 -0.00162 2.09299 A10 2.05540 0.00024 0.00000 -0.00114 -0.00113 2.05427 A11 2.15593 -0.00035 0.00000 0.00399 0.00397 2.15990 A12 2.05894 -0.00015 0.00000 -0.00219 -0.00219 2.05675 A13 2.10549 -0.00061 0.00000 0.00015 0.00014 2.10563 A14 2.09316 0.00010 0.00000 0.00291 0.00288 2.09604 A15 2.01626 0.00003 0.00000 0.00402 0.00395 2.02021 A16 2.08980 0.00060 0.00000 0.00578 0.00560 2.09540 A17 2.09166 0.00002 0.00000 0.00529 0.00503 2.09669 A18 2.01151 -0.00043 0.00000 0.00559 0.00530 2.01681 D1 -0.24368 -0.00068 0.00000 0.01767 0.01776 -0.22592 D2 3.08481 0.00063 0.00000 -0.00774 -0.00758 3.07723 D3 -2.98197 0.00066 0.00000 0.00447 0.00430 -2.97767 D4 0.34652 0.00197 0.00000 -0.02094 -0.02104 0.32548 D5 -3.09172 -0.00068 0.00000 0.02532 0.02511 -3.06661 D6 -0.41449 -0.00033 0.00000 0.06712 0.06715 -0.34734 D7 0.23640 0.00067 0.00000 0.00012 -0.00004 0.23635 D8 2.91363 0.00102 0.00000 0.04192 0.04200 2.95563 D9 -0.24009 -0.00061 0.00000 0.00944 0.00952 -0.23058 D10 3.07728 0.00115 0.00000 0.00523 0.00536 3.08264 D11 -2.92674 -0.00026 0.00000 -0.01049 -0.01051 -2.93724 D12 0.39064 0.00150 0.00000 -0.01469 -0.01467 0.37597 D13 -3.08321 -0.00053 0.00000 0.00725 0.00713 -3.07608 D14 -0.34742 -0.00189 0.00000 0.02826 0.02835 -0.31906 D15 0.23450 0.00120 0.00000 0.00294 0.00286 0.23736 D16 2.97029 -0.00016 0.00000 0.02394 0.02409 2.99438 Item Value Threshold Converged? Maximum Force 0.002857 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.118784 0.001800 NO RMS Displacement 0.047864 0.001200 NO Predicted change in Energy= 1.716326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186666 1.224768 0.280366 2 1 0 1.515461 2.144552 -0.197251 3 1 0 0.949385 1.301877 1.337388 4 6 0 1.493618 -0.009981 -0.274188 5 1 0 1.876936 -0.028682 -1.294956 6 1 0 1.503184 -2.157588 -0.136597 7 1 0 0.952958 -1.272875 1.380707 8 6 0 -1.179333 1.228686 -0.281252 9 1 0 -1.511391 2.145824 0.202011 10 1 0 -0.973292 1.308668 -1.346139 11 6 0 -1.500012 -0.004206 0.271500 12 1 0 -1.887974 -0.017382 1.290552 13 1 0 -1.504549 -2.155170 0.132185 14 1 0 -0.917555 -1.264228 -1.367671 15 6 0 -1.175602 -1.219325 -0.314066 16 6 0 1.171514 -1.224894 0.317391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087303 0.000000 3 H 1.086069 1.840017 0.000000 4 C 1.387931 2.156017 2.148101 0.000000 5 H 2.128202 2.461416 3.091920 1.090527 0.000000 6 H 3.422627 4.302586 3.800951 2.152032 2.452290 7 H 2.739269 3.805939 2.575119 2.150789 3.092074 8 C 2.431745 2.847417 2.675218 2.946017 3.456783 9 H 2.852016 3.053072 2.838440 3.728852 4.295363 10 H 2.705176 2.865753 3.301219 2.995590 3.148797 11 C 2.954437 3.732288 2.973468 3.042964 3.722655 12 H 3.466529 4.297777 3.129416 3.726075 4.567223 13 H 4.323029 5.264656 4.407435 3.708906 4.241830 14 H 3.652242 4.348475 4.169857 2.929607 3.056311 15 C 3.450689 4.309425 3.687727 2.930673 3.420199 16 C 2.449989 3.425832 2.733918 1.389148 2.127958 6 7 8 9 10 6 H 0.000000 7 H 1.840565 0.000000 8 C 4.322462 3.683285 0.000000 9 H 5.265137 4.376053 1.088552 0.000000 10 H 4.428414 4.220248 1.087582 1.840421 0.000000 11 C 3.717900 2.976058 1.388666 2.151183 2.148914 12 H 4.256429 3.107296 2.127305 2.450754 3.089853 13 H 3.019719 2.894234 3.424497 4.301566 3.803400 14 H 2.858953 3.324526 2.731933 3.800657 2.573590 15 C 2.843893 2.721377 2.448234 3.421011 2.738038 16 C 1.089049 1.086605 3.450350 4.309644 3.713013 11 12 13 14 15 11 C 0.000000 12 H 1.090484 0.000000 13 H 2.155475 2.461497 0.000000 14 H 2.147974 3.092327 1.840627 0.000000 15 C 1.387315 2.127661 1.087728 1.085674 0.000000 16 C 2.937556 3.430101 2.839195 2.684249 2.430581 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188601 1.234020 -0.231094 2 1 0 -1.489978 2.156570 0.259111 3 1 0 -0.995714 1.308641 -1.297289 4 6 0 -1.481042 0.001985 0.337167 5 1 0 -1.820927 -0.013154 1.373264 6 1 0 -1.512516 -2.145581 0.202210 7 1 0 -1.020410 -1.266040 -1.337893 8 6 0 1.199018 1.220500 0.229857 9 1 0 1.517180 2.134791 -0.267928 10 1 0 1.038852 1.302735 1.302433 11 6 0 1.486759 -0.015138 -0.334765 12 1 0 1.831119 -0.031909 -1.369314 13 1 0 1.481074 -2.165982 -0.193658 14 1 0 0.964800 -1.269653 1.328828 15 6 0 1.178337 -1.227392 0.265201 16 6 0 -1.193385 -1.215711 -0.266326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4347751 3.2117929 2.1236795 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 220.8244863879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546319051 A.U. after 15 cycles Convg = 0.1898D-08 -V/T = 2.0107 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 -0.010005869 0.000285736 -0.001911638 2 1 -0.001917069 -0.000505485 -0.000334993 3 1 0.000365706 0.000191315 -0.000398785 4 6 0.004823873 -0.000016697 0.002025013 5 1 -0.000617330 0.000064834 -0.000336587 6 1 -0.002588846 0.001069908 0.000323277 7 1 -0.001242205 0.000017230 -0.000948201 8 6 0.006964454 0.001137895 0.001041191 9 1 0.002540553 -0.000730088 -0.000220616 10 1 0.001135799 0.000131054 0.001607818 11 6 -0.003839325 0.000679990 -0.000930166 12 1 0.000507534 -0.000244236 0.000355431 13 1 0.001806289 0.000702194 0.000082241 14 1 -0.000235826 -0.000240208 0.000126533 15 6 0.009461622 -0.001553673 0.003507277 16 6 -0.007159360 -0.000989767 -0.003987796 ------------------------------------------------------------------- Cartesian Forces: Max 0.010005869 RMS 0.002890642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002895818 RMS 0.001070033 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- 0.00002 0.02005 0.02228 0.02244 0.02263 Eigenvalues --- 0.02274 0.02359 0.02485 0.02537 0.02601 Eigenvalues --- 0.02678 0.02991 0.03850 0.04387 0.08239 Eigenvalues --- 0.11949 0.15083 0.15673 0.15880 0.15901 Eigenvalues --- 0.15910 0.16000 0.16026 0.16037 0.16702 Eigenvalues --- 0.19037 0.20913 0.23349 0.33548 0.34197 Eigenvalues --- 0.34372 0.35370 0.36470 0.36500 0.36674 Eigenvalues --- 0.36743 0.38133 0.41177 0.44835 0.47429 Eigenvalues --- 0.47646 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R8 R11 R21 1 0.35028 0.34383 0.33108 0.32890 0.32424 R6 R5 R7 R23 R13 1 0.30530 0.27203 0.26691 0.25882 0.19732 RFO step: Lambda0=6.642211417D-03 Lambda=-5.49052972D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.04989438 RMS(Int)= 0.00072339 Iteration 2 RMS(Cart)= 0.00190928 RMS(Int)= 0.00013594 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00013593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00062 0.00000 0.00095 0.00087 2.05557 R2 2.05237 -0.00015 0.00000 -0.00016 -0.00021 2.05216 R3 2.62281 0.00026 0.00000 -0.00199 -0.00198 2.62083 R4 4.59533 -0.00238 0.00000 0.09900 0.09853 4.69387 R5 5.38953 -0.00264 0.00000 0.07190 0.07210 5.46163 R6 5.11204 -0.00140 0.00000 0.09795 0.09799 5.21003 R7 5.38084 -0.00272 0.00000 0.07230 0.07245 5.45328 R8 5.05543 -0.00072 0.00000 0.11452 0.11464 5.17007 R9 2.06080 0.00009 0.00000 0.00027 0.00027 2.06107 R10 2.62511 -0.00003 0.00000 -0.00269 -0.00268 2.62243 R11 5.37418 -0.00208 0.00000 0.09940 0.09956 5.47374 R12 2.05800 -0.00071 0.00000 -0.00175 -0.00183 2.05617 R13 5.14266 -0.00290 0.00000 0.04559 0.04561 5.18827 R14 2.05339 0.00064 0.00000 0.00148 0.00148 2.05486 R15 2.05707 -0.00004 0.00000 0.00016 0.00005 2.05712 R16 2.05523 -0.00073 0.00000 -0.00191 -0.00192 2.05331 R17 2.62420 0.00067 0.00000 -0.00123 -0.00124 2.62296 R18 2.06072 0.00015 0.00000 0.00041 0.00041 2.06113 R19 2.62165 0.00121 0.00000 -0.00003 -0.00004 2.62161 R20 2.05551 -0.00011 0.00000 -0.00072 -0.00082 2.05468 R21 5.36530 -0.00187 0.00000 0.10004 0.10023 5.46553 R22 2.05163 0.00047 0.00000 0.00165 0.00159 2.05321 R23 5.07249 -0.00150 0.00000 0.07947 0.07962 5.15212 R24 4.59313 -0.00219 0.00000 0.10213 0.10165 4.69478 A1 2.01920 -0.00001 0.00000 0.00346 0.00340 2.02259 A2 2.10619 -0.00057 0.00000 -0.00036 -0.00036 2.10583 A3 2.09480 0.00017 0.00000 0.00326 0.00323 2.09803 A4 2.05668 -0.00001 0.00000 -0.00169 -0.00169 2.05499 A5 2.16110 -0.00039 0.00000 0.00380 0.00376 2.16486 A6 2.05457 0.00019 0.00000 -0.00117 -0.00117 2.05340 A7 2.01586 -0.00037 0.00000 0.00493 0.00469 2.02055 A8 2.09539 0.00027 0.00000 0.00443 0.00428 2.09967 A9 2.09299 0.00018 0.00000 0.00512 0.00490 2.09789 A10 2.05427 0.00016 0.00000 -0.00057 -0.00060 2.05367 A11 2.15990 -0.00015 0.00000 0.00561 0.00548 2.16538 A12 2.05675 -0.00018 0.00000 -0.00201 -0.00205 2.05469 A13 2.10563 -0.00014 0.00000 0.00066 0.00072 2.10635 A14 2.09604 -0.00012 0.00000 0.00014 0.00016 2.09620 A15 2.02021 -0.00016 0.00000 0.00145 0.00143 2.02163 A16 2.09540 0.00063 0.00000 0.00439 0.00441 2.09981 A17 2.09669 -0.00061 0.00000 -0.00166 -0.00170 2.09499 A18 2.01681 -0.00026 0.00000 0.00299 0.00294 2.01975 D1 -0.22592 -0.00111 0.00000 -0.00345 -0.00336 -0.22928 D2 3.07723 0.00039 0.00000 -0.01024 -0.01009 3.06714 D3 -2.97767 0.00009 0.00000 -0.02306 -0.02319 -3.00086 D4 0.32548 0.00159 0.00000 -0.02984 -0.02992 0.29555 D5 -3.06661 -0.00105 0.00000 -0.00391 -0.00406 -3.07067 D6 -0.34734 -0.00175 0.00000 0.01224 0.01223 -0.33510 D7 0.23635 0.00048 0.00000 -0.01064 -0.01074 0.22562 D8 2.95563 -0.00022 0.00000 0.00551 0.00556 2.96118 D9 -0.23058 -0.00062 0.00000 -0.00115 -0.00100 -0.23157 D10 3.08264 0.00053 0.00000 -0.02192 -0.02170 3.06094 D11 -2.93724 -0.00075 0.00000 -0.04018 -0.04027 -2.97752 D12 0.37597 0.00040 0.00000 -0.06094 -0.06098 0.31499 D13 -3.07608 -0.00060 0.00000 0.00431 0.00413 -3.07195 D14 -0.31906 -0.00194 0.00000 0.01136 0.01145 -0.30762 D15 0.23736 0.00053 0.00000 -0.01661 -0.01672 0.22064 D16 2.99438 -0.00081 0.00000 -0.00956 -0.00940 2.98498 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.127526 0.001800 NO RMS Displacement 0.051414 0.001200 NO Predicted change in Energy= 1.833750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201491 1.221354 0.320482 2 1 0 1.527290 2.155135 -0.132434 3 1 0 0.947546 1.269259 1.375245 4 6 0 1.510434 0.004249 -0.268296 5 1 0 1.888804 0.016582 -1.291157 6 1 0 1.534344 -2.146883 -0.191657 7 1 0 0.987700 -1.305678 1.353306 8 6 0 -1.197900 1.225063 -0.321865 9 1 0 -1.526691 2.157054 0.134527 10 1 0 -0.966214 1.274345 -1.382296 11 6 0 -1.508279 0.008134 0.269170 12 1 0 -1.885306 0.023678 1.292519 13 1 0 -1.535785 -2.145746 0.189523 14 1 0 -0.972622 -1.301859 -1.347650 15 6 0 -1.210155 -1.225914 -0.290143 16 6 0 1.205358 -1.228730 0.290709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087762 0.000000 3 H 1.085959 1.842274 0.000000 4 C 1.386886 2.155239 2.149028 0.000000 5 H 2.126325 2.459013 3.092712 1.090670 0.000000 6 H 3.423171 4.302432 3.803885 2.152630 2.452575 7 H 2.738306 3.804709 2.575344 2.149128 3.090881 8 C 2.483887 2.885754 2.735886 2.971250 3.453649 9 H 2.890171 3.065628 2.906787 3.744458 4.275489 10 H 2.757028 2.924980 3.356566 2.997987 3.121121 11 C 2.969409 3.739730 2.974040 3.066190 3.738297 12 H 3.450739 4.268420 3.095701 3.737322 4.573766 13 H 4.341335 5.289958 4.385787 3.756531 4.312294 14 H 3.725055 4.435890 4.208544 3.006076 3.151069 15 C 3.489702 4.353157 3.695278 2.985864 3.485595 16 C 2.450268 3.425381 2.735440 1.387730 2.126077 6 7 8 9 10 6 H 0.000000 7 H 1.842106 0.000000 8 C 4.341904 3.740012 0.000000 9 H 5.291522 4.449505 1.088580 0.000000 10 H 4.401728 4.237666 1.086564 1.842299 0.000000 11 C 3.756863 3.021815 1.388011 2.153213 2.150457 12 H 4.313713 3.166236 2.126520 2.453741 3.092496 13 H 3.093702 2.903116 3.426081 4.303160 3.806841 14 H 2.887086 3.337370 2.736479 3.803672 2.576444 15 C 2.896577 2.745515 2.451213 3.424181 2.739270 16 C 1.088078 1.087386 3.488838 4.353391 3.712149 11 12 13 14 15 11 C 0.000000 12 H 1.090703 0.000000 13 H 2.155527 2.458692 0.000000 14 H 2.148748 3.092011 1.841792 0.000000 15 C 1.387294 2.126529 1.087292 1.086513 0.000000 16 C 2.982301 3.482004 2.892234 2.726383 2.484371 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210717 -1.225732 -0.261497 2 1 0 1.509954 -2.161000 0.206431 3 1 0 1.008907 -1.272235 -1.327525 4 6 0 1.495233 -0.010108 0.342458 5 1 0 1.822642 -0.024345 1.382727 6 1 0 1.531708 2.140933 0.268252 7 1 0 1.058482 1.302507 -1.302243 8 6 0 -1.217427 -1.219773 0.261737 9 1 0 -1.527127 -2.150248 -0.210817 10 1 0 -1.038526 -1.270366 1.332277 11 6 0 -1.493291 -0.001377 -0.343229 12 1 0 -1.819450 -0.015023 -1.383935 13 1 0 -1.515865 2.152571 -0.263873 14 1 0 -1.032661 1.305853 1.298747 15 6 0 -1.218060 1.231244 0.230771 16 6 0 1.223151 1.224305 -0.230247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4254824 3.1225021 2.0843484 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 219.6982853990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758012. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544275353 A.U. after 15 cycles Convg = 0.6139D-08 -V/T = 2.0107 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 -0.009594704 0.001391000 -0.003497517 2 1 -0.002048969 -0.000789627 -0.000053053 3 1 -0.000132493 0.000164466 -0.000400904 4 6 0.003766875 -0.000437374 0.000774929 5 1 -0.000299736 0.000170198 -0.000180504 6 1 -0.002540945 0.000697042 0.000042430 7 1 -0.000944457 -0.000148826 -0.001485251 8 6 0.008018709 0.001070029 0.003626326 9 1 0.002565274 -0.001010640 -0.000182055 10 1 0.000987617 0.000052155 0.000925756 11 6 -0.004081841 -0.000012950 -0.001247260 12 1 0.000351946 -0.000003626 0.000163698 13 1 0.002061076 0.000552953 0.000263628 14 1 0.000060866 -0.000177067 0.000788528 15 6 0.009941925 -0.000549454 0.001776826 16 6 -0.008111145 -0.000968279 -0.001315575 ------------------------------------------------------------------- Cartesian Forces: Max 0.009941925 RMS 0.002954254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002744017 RMS 0.001076415 Search for a saddle point. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- 0.00044 0.02008 0.02231 0.02244 0.02267 Eigenvalues --- 0.02269 0.02365 0.02471 0.02507 0.02596 Eigenvalues --- 0.02686 0.03242 0.03841 0.04363 0.08243 Eigenvalues --- 0.11961 0.15195 0.15725 0.15898 0.15920 Eigenvalues --- 0.15923 0.16001 0.16043 0.16044 0.16713 Eigenvalues --- 0.19182 0.20912 0.23373 0.33567 0.34293 Eigenvalues --- 0.34408 0.35417 0.36471 0.36500 0.36674 Eigenvalues --- 0.36805 0.38134 0.41177 0.44870 0.47433 Eigenvalues --- 0.47648 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R23 R5 R7 1 0.34950 0.34390 0.33796 0.32230 0.31670 R13 R11 R8 R21 R6 1 0.29213 0.27971 0.27484 0.27407 0.22916 RFO step: Lambda0=7.541774448D-03 Lambda=-3.31859728D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.04085942 RMS(Int)= 0.00043732 Iteration 2 RMS(Cart)= 0.00111052 RMS(Int)= 0.00008604 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00008604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 -0.00015 0.00000 -0.00076 -0.00083 2.05474 R2 2.05216 0.00044 0.00000 0.00158 0.00155 2.05371 R3 2.62083 0.00090 0.00000 -0.00045 -0.00046 2.62037 R4 4.69387 -0.00246 0.00000 0.10292 0.10261 4.79647 R5 5.46163 -0.00223 0.00000 0.09741 0.09751 5.55914 R6 5.21003 -0.00261 0.00000 0.06196 0.06198 5.27201 R7 5.45328 -0.00211 0.00000 0.09705 0.09718 5.55046 R8 5.17007 -0.00188 0.00000 0.08388 0.08397 5.25405 R9 2.06107 0.00007 0.00000 0.00027 0.00027 2.06134 R10 2.62243 0.00062 0.00000 -0.00119 -0.00120 2.62123 R11 5.47374 -0.00272 0.00000 0.07679 0.07691 5.55065 R12 2.05617 0.00009 0.00000 0.00019 0.00013 2.05630 R13 5.18827 -0.00160 0.00000 0.09240 0.09242 5.28070 R14 2.05486 -0.00057 0.00000 -0.00135 -0.00136 2.05350 R15 2.05712 -0.00052 0.00000 -0.00136 -0.00142 2.05570 R16 2.05331 0.00045 0.00000 0.00092 0.00091 2.05422 R17 2.62296 0.00022 0.00000 -0.00187 -0.00186 2.62110 R18 2.06113 0.00003 0.00000 0.00020 0.00020 2.06133 R19 2.62161 0.00044 0.00000 -0.00111 -0.00110 2.62051 R20 2.05468 0.00050 0.00000 0.00071 0.00067 2.05535 R21 5.46553 -0.00274 0.00000 0.07638 0.07646 5.54199 R22 2.05321 -0.00029 0.00000 -0.00034 -0.00037 2.05284 R23 5.15212 -0.00111 0.00000 0.11495 0.11502 5.26714 R24 4.69478 -0.00263 0.00000 0.10032 0.10005 4.79483 A1 2.02259 -0.00014 0.00000 0.00140 0.00139 2.02398 A2 2.10583 -0.00007 0.00000 0.00072 0.00076 2.10659 A3 2.09803 -0.00019 0.00000 -0.00020 -0.00019 2.09784 A4 2.05499 -0.00006 0.00000 -0.00180 -0.00182 2.05317 A5 2.16486 -0.00027 0.00000 0.00441 0.00433 2.16920 A6 2.05340 0.00019 0.00000 -0.00063 -0.00064 2.05276 A7 2.02055 -0.00023 0.00000 0.00279 0.00274 2.02329 A8 2.09967 0.00039 0.00000 0.00352 0.00351 2.10318 A9 2.09789 -0.00041 0.00000 -0.00046 -0.00051 2.09738 A10 2.05367 0.00014 0.00000 -0.00106 -0.00108 2.05258 A11 2.16538 -0.00036 0.00000 0.00405 0.00400 2.16939 A12 2.05469 0.00007 0.00000 -0.00116 -0.00119 2.05350 A13 2.10635 -0.00044 0.00000 0.00004 0.00001 2.10636 A14 2.09620 0.00018 0.00000 0.00329 0.00325 2.09945 A15 2.02163 -0.00006 0.00000 0.00295 0.00289 2.02453 A16 2.09981 0.00009 0.00000 0.00329 0.00318 2.10299 A17 2.09499 0.00014 0.00000 0.00371 0.00356 2.09855 A18 2.01975 -0.00029 0.00000 0.00416 0.00399 2.02374 D1 -0.22928 -0.00050 0.00000 0.01448 0.01455 -0.21473 D2 3.06714 0.00055 0.00000 -0.00078 -0.00067 3.06647 D3 -3.00086 0.00078 0.00000 0.00815 0.00805 -2.99281 D4 0.29555 0.00183 0.00000 -0.00711 -0.00716 0.28839 D5 -3.07067 -0.00049 0.00000 0.01476 0.01462 -3.05605 D6 -0.33510 -0.00072 0.00000 0.04720 0.04723 -0.28788 D7 0.22562 0.00057 0.00000 -0.00040 -0.00049 0.22512 D8 2.96118 0.00035 0.00000 0.03205 0.03211 2.99329 D9 -0.23157 -0.00037 0.00000 0.01185 0.01192 -0.21966 D10 3.06094 0.00082 0.00000 -0.00251 -0.00241 3.05852 D11 -2.97752 0.00043 0.00000 -0.00578 -0.00582 -2.98333 D12 0.31499 0.00161 0.00000 -0.02014 -0.02015 0.29485 D13 -3.07195 -0.00028 0.00000 0.01260 0.01252 -3.05943 D14 -0.30762 -0.00129 0.00000 0.03255 0.03259 -0.27502 D15 0.22064 0.00090 0.00000 -0.00177 -0.00183 0.21882 D16 2.98498 -0.00012 0.00000 0.01817 0.01825 3.00322 Item Value Threshold Converged? Maximum Force 0.002744 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.098762 0.001800 NO RMS Displacement 0.041682 0.001200 NO Predicted change in Energy= 2.121726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233545 1.226475 0.303629 2 1 0 1.555694 2.148069 -0.175075 3 1 0 0.994407 1.298089 1.361348 4 6 0 1.523471 -0.004965 -0.264059 5 1 0 1.895073 -0.014503 -1.289582 6 1 0 1.551057 -2.155213 -0.139395 7 1 0 0.984914 -1.279816 1.381458 8 6 0 -1.230805 1.228402 -0.304114 9 1 0 -1.556893 2.148944 0.175099 10 1 0 -1.001569 1.299878 -1.364306 11 6 0 -1.521570 -0.002725 0.264768 12 1 0 -1.891831 -0.010619 1.290785 13 1 0 -1.550758 -2.154174 0.139237 14 1 0 -0.981126 -1.278111 -1.379602 15 6 0 -1.228612 -1.223952 -0.323238 16 6 0 1.225017 -1.225736 0.323029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087323 0.000000 3 H 1.086777 1.843395 0.000000 4 C 1.386640 2.155112 2.149373 0.000000 5 H 2.125080 2.456424 3.092172 1.090814 0.000000 6 H 3.425332 4.303432 3.806229 2.154035 2.454366 7 H 2.739530 3.807752 2.578000 2.150120 3.092549 8 C 2.538184 2.937179 2.780322 3.018085 3.505293 9 H 2.941771 3.132224 2.939435 3.784287 4.329188 10 H 2.789826 2.945046 3.378330 3.047784 3.181779 11 C 3.017135 3.780070 3.037226 3.090621 3.753610 12 H 3.503264 4.323669 3.169868 3.752581 4.582461 13 H 4.382711 5.315837 4.459768 3.772616 4.300402 14 H 3.743125 4.430017 4.248805 3.022969 3.142822 15 C 3.529840 4.375481 3.760363 3.010547 3.486257 16 C 2.452303 3.426370 2.738792 1.387094 2.125223 6 7 8 9 10 6 H 0.000000 7 H 1.843862 0.000000 8 C 4.383462 3.747229 0.000000 9 H 5.318273 4.435368 1.087831 0.000000 10 H 4.466985 4.259126 1.087045 1.843656 0.000000 11 C 3.773272 3.026618 1.387028 2.153827 2.149665 12 H 4.300950 3.145592 2.125048 2.453702 3.091841 13 H 3.114304 2.955883 3.426478 4.303272 3.806931 14 H 2.952858 3.389508 2.738909 3.807008 2.578115 15 C 2.937278 2.794424 2.452430 3.425279 2.739542 16 C 1.088147 1.086667 3.528055 4.376001 3.766100 11 12 13 14 15 11 C 0.000000 12 H 1.090810 0.000000 13 H 2.155305 2.457076 0.000000 14 H 2.150033 3.093039 1.843594 0.000000 15 C 1.386712 2.125349 1.087646 1.086318 0.000000 16 C 3.007140 3.482500 2.932695 2.787250 2.537313 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246840 1.228432 0.234079 2 1 0 1.540305 2.150527 -0.261794 3 1 0 1.067408 1.299595 1.303577 4 6 0 1.506119 -0.002539 -0.349234 5 1 0 1.819527 -0.011445 -1.394018 6 1 0 1.543648 -2.152760 -0.226723 7 1 0 1.062636 -1.278323 1.323701 8 6 0 -1.247765 1.226988 -0.234242 9 1 0 -1.547690 2.147021 0.262708 10 1 0 -1.078557 1.298901 -1.305626 11 6 0 -1.504399 -0.004607 0.349845 12 1 0 -1.816417 -0.013131 1.395043 13 1 0 -1.537610 -2.156080 0.225745 14 1 0 -1.055431 -1.279055 -1.322534 15 6 0 -1.243248 -1.225359 -0.253924 16 6 0 1.242816 -1.223791 0.253464 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4163916 3.0344500 2.0446932 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 218.5646649761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542038775 A.U. after 15 cycles Convg = 0.5744D-08 -V/T = 2.0108 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 -0.009807247 0.000865257 -0.001918723 2 1 -0.002166268 -0.000626721 -0.000174443 3 1 -0.000465130 0.000157817 -0.001036381 4 6 0.003462951 0.000003511 0.000595972 5 1 -0.000164258 -0.000015139 -0.000060230 6 1 -0.002554937 0.000930821 0.000070083 7 1 -0.000828386 -0.000121282 -0.000994329 8 6 0.008940819 0.000826713 0.001966660 9 1 0.002569223 -0.000748214 0.000045094 10 1 0.000827305 0.000138119 0.001254078 11 6 -0.003768409 0.000202918 -0.000790293 12 1 0.000189260 -0.000099715 0.000066138 13 1 0.002204824 0.000808654 0.000072867 14 1 0.000459767 -0.000101178 0.000706185 15 6 0.009827265 -0.001071693 0.003270636 16 6 -0.008726780 -0.001149867 -0.003073315 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827265 RMS 0.003024005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002795136 RMS 0.001090970 Search for a saddle point. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- 0.00095 0.02012 0.02234 0.02244 0.02264 Eigenvalues --- 0.02274 0.02378 0.02459 0.02481 0.02590 Eigenvalues --- 0.02696 0.03323 0.03836 0.04343 0.08248 Eigenvalues --- 0.11972 0.15298 0.15770 0.15914 0.15935 Eigenvalues --- 0.15938 0.16002 0.16047 0.16053 0.16724 Eigenvalues --- 0.19329 0.20911 0.23395 0.33589 0.34373 Eigenvalues --- 0.34449 0.35460 0.36473 0.36500 0.36675 Eigenvalues --- 0.36839 0.38135 0.41176 0.44889 0.47437 Eigenvalues --- 0.47650 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R8 R11 R21 1 0.34580 0.34476 0.33724 0.31175 0.30646 R23 R5 R6 R7 R13 1 0.28963 0.28791 0.28565 0.28320 0.26002 RFO step: Lambda0=8.370437637D-03 Lambda=-1.81747067D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03084663 RMS(Int)= 0.00020624 Iteration 2 RMS(Cart)= 0.00049622 RMS(Int)= 0.00004701 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05474 0.00032 0.00000 0.00041 0.00039 2.05513 R2 2.05371 -0.00027 0.00000 -0.00024 -0.00025 2.05346 R3 2.62037 0.00063 0.00000 -0.00043 -0.00042 2.61995 R4 4.79647 -0.00280 0.00000 0.10156 0.10144 4.89791 R5 5.55914 -0.00273 0.00000 0.08152 0.08158 5.64072 R6 5.27201 -0.00187 0.00000 0.08918 0.08920 5.36120 R7 5.55046 -0.00268 0.00000 0.08131 0.08135 5.63181 R8 5.25405 -0.00155 0.00000 0.11194 0.11196 5.36601 R9 2.06134 0.00001 0.00000 0.00018 0.00018 2.06152 R10 2.62123 0.00049 0.00000 -0.00102 -0.00102 2.62021 R11 5.55065 -0.00240 0.00000 0.09319 0.09324 5.64389 R12 2.05630 -0.00032 0.00000 -0.00095 -0.00097 2.05533 R13 5.28070 -0.00230 0.00000 0.07714 0.07714 5.35784 R14 2.05350 0.00018 0.00000 0.00037 0.00037 2.05387 R15 2.05570 0.00007 0.00000 -0.00003 -0.00006 2.05565 R16 2.05422 -0.00027 0.00000 -0.00057 -0.00058 2.05364 R17 2.62110 0.00045 0.00000 -0.00136 -0.00136 2.61974 R18 2.06133 0.00000 0.00000 0.00015 0.00015 2.06148 R19 2.62051 0.00053 0.00000 -0.00091 -0.00092 2.61959 R20 2.05535 -0.00006 0.00000 -0.00056 -0.00059 2.05476 R21 5.54199 -0.00239 0.00000 0.09268 0.09275 5.63474 R22 2.05284 0.00030 0.00000 0.00127 0.00126 2.05410 R23 5.26714 -0.00212 0.00000 0.08862 0.08867 5.35580 R24 4.79483 -0.00271 0.00000 0.10218 0.10202 4.89685 A1 2.02398 -0.00011 0.00000 0.00250 0.00244 2.02642 A2 2.10659 -0.00030 0.00000 0.00049 0.00044 2.10704 A3 2.09784 0.00014 0.00000 0.00299 0.00294 2.10078 A4 2.05317 0.00011 0.00000 -0.00078 -0.00084 2.05233 A5 2.16920 -0.00034 0.00000 0.00396 0.00391 2.17310 A6 2.05276 0.00012 0.00000 -0.00088 -0.00094 2.05182 A7 2.02329 -0.00021 0.00000 0.00337 0.00328 2.02657 A8 2.10318 0.00000 0.00000 0.00231 0.00224 2.10542 A9 2.09738 0.00004 0.00000 0.00235 0.00226 2.09964 A10 2.05258 0.00021 0.00000 -0.00065 -0.00066 2.05192 A11 2.16939 -0.00037 0.00000 0.00329 0.00326 2.17264 A12 2.05350 0.00005 0.00000 -0.00149 -0.00150 2.05201 A13 2.10636 -0.00009 0.00000 0.00052 0.00054 2.10690 A14 2.09945 -0.00018 0.00000 -0.00015 -0.00014 2.09931 A15 2.02453 -0.00010 0.00000 0.00149 0.00149 2.02601 A16 2.10299 0.00018 0.00000 0.00265 0.00261 2.10560 A17 2.09855 -0.00019 0.00000 0.00076 0.00071 2.09926 A18 2.02374 -0.00023 0.00000 0.00256 0.00251 2.02625 D1 -0.21473 -0.00069 0.00000 0.00628 0.00630 -0.20843 D2 3.06647 0.00022 0.00000 -0.01343 -0.01339 3.05308 D3 -2.99281 0.00020 0.00000 -0.01336 -0.01340 -3.00621 D4 0.28839 0.00111 0.00000 -0.03307 -0.03310 0.25529 D5 -3.05605 -0.00060 0.00000 0.00776 0.00772 -3.04833 D6 -0.28788 -0.00138 0.00000 0.02682 0.02683 -0.26105 D7 0.22512 0.00031 0.00000 -0.01194 -0.01198 0.21314 D8 2.99329 -0.00046 0.00000 0.00711 0.00713 3.00042 D9 -0.21966 -0.00052 0.00000 0.00209 0.00214 -0.21751 D10 3.05852 0.00050 0.00000 -0.00788 -0.00781 3.05072 D11 -2.98333 0.00004 0.00000 -0.02321 -0.02324 -3.00657 D12 0.29485 0.00106 0.00000 -0.03318 -0.03319 0.26166 D13 -3.05943 -0.00045 0.00000 -0.00050 -0.00056 -3.05999 D14 -0.27502 -0.00167 0.00000 0.00589 0.00592 -0.26910 D15 0.21882 0.00057 0.00000 -0.01054 -0.01057 0.20824 D16 3.00322 -0.00066 0.00000 -0.00414 -0.00409 2.99913 Item Value Threshold Converged? Maximum Force 0.002795 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.070635 0.001800 NO RMS Displacement 0.031147 0.001200 NO Predicted change in Energy= 2.356136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255686 1.225941 0.327588 2 1 0 1.574078 2.153489 -0.142519 3 1 0 1.012680 1.284698 1.385082 4 6 0 1.534181 0.001744 -0.260576 5 1 0 1.897719 0.006411 -1.289117 6 1 0 1.578917 -2.150234 -0.162009 7 1 0 1.018227 -1.296114 1.374305 8 6 0 -1.252269 1.226326 -0.326571 9 1 0 -1.575296 2.153694 0.141351 10 1 0 -1.006458 1.284191 -1.383562 11 6 0 -1.537980 0.002734 0.259122 12 1 0 -1.903699 0.008102 1.286866 13 1 0 -1.575832 -2.149743 0.163532 14 1 0 -1.018504 -1.295895 -1.373811 15 6 0 -1.257301 -1.227112 -0.315616 16 6 0 1.255865 -1.228189 0.315917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087529 0.000000 3 H 1.086646 1.844866 0.000000 4 C 1.386418 2.155351 2.150844 0.000000 5 H 2.124428 2.455478 3.093324 1.090907 0.000000 6 H 3.426768 4.303770 3.809577 2.154699 2.454206 7 H 2.740942 3.809132 2.580841 2.150228 3.092555 8 C 2.591864 2.980225 2.839570 3.044382 3.512422 9 H 2.984941 3.162142 2.999941 3.802800 4.326535 10 H 2.837027 2.992497 3.426706 3.059513 3.174254 11 C 3.050490 3.804204 3.068728 3.115808 3.768433 12 H 3.519241 4.329060 3.185061 3.770098 4.592000 13 H 4.409042 5.341667 4.470791 3.805384 4.338750 14 H 3.798204 4.487295 4.289134 3.072355 3.194923 15 C 3.570193 4.413064 3.788717 3.050490 3.524690 16 C 2.454158 3.427415 2.741689 1.386557 2.124229 6 7 8 9 10 6 H 0.000000 7 H 1.845035 0.000000 8 C 4.409518 3.796160 0.000000 9 H 5.344613 4.488621 1.087801 0.000000 10 H 4.468964 4.285225 1.086738 1.845257 0.000000 11 C 3.811518 3.076497 1.386307 2.154505 2.150130 12 H 4.345833 3.200980 2.124055 2.454306 3.092674 13 H 3.171501 2.987273 3.426768 4.303494 3.809145 14 H 2.990812 3.420587 2.740977 3.808596 2.580133 15 C 2.986617 2.835246 2.453467 3.426337 2.740451 16 C 1.087632 1.086863 3.567656 4.413964 3.783965 11 12 13 14 15 11 C 0.000000 12 H 1.090888 0.000000 13 H 2.154930 2.454724 0.000000 14 H 2.150061 3.092439 1.844747 0.000000 15 C 1.386226 2.124036 1.087333 1.086983 0.000000 16 C 3.053517 3.529022 2.981776 2.834170 2.591300 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274516 -1.225276 -0.247828 2 1 0 1.563048 -2.152692 0.241424 3 1 0 1.098609 -1.284139 -1.318525 4 6 0 1.514926 -0.000962 0.356666 5 1 0 1.812975 -0.005475 1.406059 6 1 0 1.564909 2.151033 0.261043 7 1 0 1.102422 1.296676 -1.307502 8 6 0 -1.269654 -1.226674 0.247102 9 1 0 -1.562200 -2.154176 -0.240204 10 1 0 -1.090869 -1.284432 1.317476 11 6 0 -1.518411 -0.003201 -0.355459 12 1 0 -1.818683 -0.008724 -1.404194 13 1 0 -1.563078 2.149260 -0.262512 14 1 0 -1.103321 1.295649 1.306903 15 6 0 -1.274979 1.226762 0.235773 16 6 0 1.272967 1.228854 -0.236248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078825 2.9486826 2.0054944 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 217.4427659294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539643458 A.U. after 15 cycles Convg = 0.9019D-08 -V/T = 2.0108 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 -0.009910251 0.000880439 -0.003086209 2 1 -0.002308475 -0.000821727 -0.000075708 3 1 -0.000734394 0.000058496 -0.000968621 4 6 0.003666768 -0.000025834 0.000756110 5 1 -0.000125154 0.000052332 0.000007793 6 1 -0.002591935 0.000782715 -0.000091704 7 1 -0.000766146 -0.000127426 -0.001120557 8 6 0.009182214 0.001178159 0.002781527 9 1 0.002558724 -0.000864989 0.000001704 10 1 0.000769675 0.000150686 0.001039166 11 6 -0.003052886 0.000010020 -0.000223566 12 1 0.000049308 0.000020282 -0.000005085 13 1 0.002260523 0.000692521 0.000108898 14 1 0.000795762 -0.000130200 0.001215920 15 6 0.009752672 -0.001075172 0.002075573 16 6 -0.009546407 -0.000780302 -0.002415242 ------------------------------------------------------------------- Cartesian Forces: Max 0.009910251 RMS 0.003085329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002932751 RMS 0.001119186 Search for a saddle point. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- 0.00091 0.02014 0.02236 0.02243 0.02263 Eigenvalues --- 0.02278 0.02389 0.02447 0.02461 0.02587 Eigenvalues --- 0.02705 0.03330 0.03834 0.04325 0.08254 Eigenvalues --- 0.11982 0.15392 0.15808 0.15927 0.15947 Eigenvalues --- 0.15952 0.16003 0.16051 0.16055 0.16735 Eigenvalues --- 0.19479 0.20909 0.23416 0.33615 0.34432 Eigenvalues --- 0.34496 0.35500 0.36474 0.36500 0.36676 Eigenvalues --- 0.36843 0.38137 0.41175 0.44911 0.47440 Eigenvalues --- 0.47651 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R23 R5 R8 1 0.34482 0.34164 0.33279 0.30539 0.30238 R7 R11 R13 R21 R6 1 0.30073 0.28904 0.28794 0.28612 0.28323 RFO step: Lambda0=8.703412430D-03 Lambda=-1.31213600D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.02593238 RMS(Int)= 0.00011573 Iteration 2 RMS(Cart)= 0.00025478 RMS(Int)= 0.00003202 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05513 -0.00002 0.00000 -0.00041 -0.00043 2.05470 R2 2.05346 0.00016 0.00000 0.00095 0.00094 2.05440 R3 2.61995 0.00030 0.00000 -0.00116 -0.00116 2.61879 R4 4.89791 -0.00287 0.00000 0.10207 0.10198 4.99990 R5 5.64072 -0.00252 0.00000 0.09051 0.09053 5.73125 R6 5.36120 -0.00215 0.00000 0.08761 0.08761 5.44882 R7 5.63181 -0.00255 0.00000 0.09020 0.09024 5.72205 R8 5.36601 -0.00230 0.00000 0.09257 0.09260 5.45861 R9 2.06152 -0.00004 0.00000 0.00004 0.00004 2.06156 R10 2.62021 0.00036 0.00000 -0.00124 -0.00124 2.61897 R11 5.64389 -0.00276 0.00000 0.08255 0.08259 5.72648 R12 2.05533 0.00005 0.00000 -0.00016 -0.00018 2.05515 R13 5.35784 -0.00204 0.00000 0.08978 0.08979 5.44763 R14 2.05387 -0.00010 0.00000 -0.00008 -0.00009 2.05379 R15 2.05565 -0.00018 0.00000 -0.00065 -0.00066 2.05498 R16 2.05364 0.00004 0.00000 0.00014 0.00014 2.05378 R17 2.61974 0.00062 0.00000 -0.00046 -0.00045 2.61929 R18 2.06148 -0.00001 0.00000 0.00014 0.00014 2.06162 R19 2.61959 0.00072 0.00000 0.00009 0.00010 2.61968 R20 2.05476 0.00019 0.00000 0.00018 0.00018 2.05494 R21 5.63474 -0.00267 0.00000 0.08310 0.08311 5.71785 R22 2.05410 -0.00024 0.00000 -0.00011 -0.00011 2.05399 R23 5.35580 -0.00190 0.00000 0.10803 0.10804 5.46385 R24 4.89685 -0.00293 0.00000 0.10072 0.10066 4.99751 A1 2.02642 -0.00008 0.00000 0.00151 0.00150 2.02792 A2 2.10704 -0.00009 0.00000 0.00045 0.00046 2.10749 A3 2.10078 -0.00016 0.00000 0.00000 0.00000 2.10078 A4 2.05233 0.00010 0.00000 -0.00121 -0.00121 2.05112 A5 2.17310 -0.00040 0.00000 0.00258 0.00256 2.17567 A6 2.05182 0.00020 0.00000 -0.00068 -0.00068 2.05114 A7 2.02657 -0.00022 0.00000 0.00221 0.00216 2.02872 A8 2.10542 0.00007 0.00000 0.00207 0.00203 2.10745 A9 2.09964 -0.00006 0.00000 0.00137 0.00132 2.10096 A10 2.05192 0.00012 0.00000 -0.00075 -0.00082 2.05110 A11 2.17264 -0.00033 0.00000 0.00362 0.00356 2.17620 A12 2.05201 0.00013 0.00000 -0.00062 -0.00068 2.05132 A13 2.10690 -0.00019 0.00000 0.00075 0.00070 2.10760 A14 2.09931 0.00008 0.00000 0.00252 0.00247 2.10178 A15 2.02601 -0.00013 0.00000 0.00207 0.00202 2.02803 A16 2.10560 -0.00005 0.00000 0.00154 0.00150 2.10710 A17 2.09926 -0.00001 0.00000 0.00151 0.00146 2.10071 A18 2.02625 -0.00017 0.00000 0.00262 0.00256 2.02881 D1 -0.20843 -0.00059 0.00000 0.00766 0.00769 -0.20074 D2 3.05308 0.00037 0.00000 0.00076 0.00080 3.05388 D3 -3.00621 0.00055 0.00000 0.00071 0.00069 -3.00552 D4 0.25529 0.00151 0.00000 -0.00619 -0.00620 0.24909 D5 -3.04833 -0.00047 0.00000 0.00401 0.00397 -3.04436 D6 -0.26105 -0.00125 0.00000 0.02312 0.02313 -0.23792 D7 0.21314 0.00049 0.00000 -0.00286 -0.00288 0.21026 D8 3.00042 -0.00028 0.00000 0.01626 0.01628 3.01670 D9 -0.21751 -0.00028 0.00000 0.01193 0.01195 -0.20556 D10 3.05072 0.00047 0.00000 -0.00948 -0.00945 3.04126 D11 -3.00657 0.00048 0.00000 -0.00718 -0.00719 -3.01377 D12 0.26166 0.00123 0.00000 -0.02859 -0.02860 0.23306 D13 -3.05999 -0.00018 0.00000 0.01325 0.01324 -3.04676 D14 -0.26910 -0.00100 0.00000 0.03139 0.03140 -0.23770 D15 0.20824 0.00057 0.00000 -0.00815 -0.00816 0.20008 D16 2.99913 -0.00025 0.00000 0.00999 0.01001 3.00914 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.060373 0.001800 NO RMS Displacement 0.026038 0.001200 NO Predicted change in Energy= 2.474566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282425 1.227806 0.326233 2 1 0 1.597233 2.150765 -0.154669 3 1 0 1.044500 1.295285 1.384873 4 6 0 1.552067 -0.001341 -0.254233 5 1 0 1.911427 -0.004400 -1.284271 6 1 0 1.597915 -2.152771 -0.140357 7 1 0 1.030037 -1.287197 1.388513 8 6 0 -1.281664 1.228199 -0.326353 9 1 0 -1.601299 2.150864 0.152258 10 1 0 -1.038407 1.294566 -1.383511 11 6 0 -1.547941 -0.001206 0.255752 12 1 0 -1.905370 -0.004066 1.286497 13 1 0 -1.595959 -2.153164 0.142377 14 1 0 -1.042024 -1.289046 -1.391880 15 6 0 -1.281191 -1.227387 -0.333390 16 6 0 1.278264 -1.226864 0.332145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087301 0.000000 3 H 1.087143 1.845955 0.000000 4 C 1.385802 2.154880 2.150704 0.000000 5 H 2.123134 2.453457 3.092746 1.090930 0.000000 6 H 3.427176 4.303559 3.810733 2.154930 2.454043 7 H 2.741784 3.810867 2.582525 2.150478 3.092926 8 C 2.645831 3.027978 2.888570 3.089822 3.554257 9 H 3.032847 3.213224 3.041646 3.839392 4.364404 10 H 2.883390 3.031456 3.464456 3.108890 3.224699 11 C 3.086487 3.832954 3.110716 3.141676 3.786675 12 H 3.549880 4.357578 3.224860 3.785198 4.601825 13 H 4.444080 5.367356 4.517480 3.833759 4.353650 14 H 3.832691 4.508733 4.329286 3.111549 3.222541 15 C 3.610429 4.441753 3.837335 3.088172 3.548616 16 C 2.454680 3.427405 2.743013 1.385898 2.123232 6 7 8 9 10 6 H 0.000000 7 H 1.846388 0.000000 8 C 4.444944 3.822558 0.000000 9 H 5.370462 4.502501 1.087449 0.000000 10 H 4.514394 4.316026 1.086813 1.846261 0.000000 11 C 3.831781 3.095624 1.386068 2.155217 2.150775 12 H 4.350386 3.205222 2.123387 2.454115 3.093059 13 H 3.206364 3.032921 3.428134 4.304043 3.811304 14 H 3.046574 3.467569 2.743957 3.811841 2.583628 15 C 3.030321 2.882760 2.455596 3.427959 2.742617 16 C 1.087538 1.086817 3.607518 4.442216 3.829889 11 12 13 14 15 11 C 0.000000 12 H 1.090963 0.000000 13 H 2.155478 2.454256 0.000000 14 H 2.151552 3.093582 1.845938 0.000000 15 C 1.386277 2.123712 1.087427 1.086924 0.000000 16 C 3.081478 3.541405 3.025756 2.891343 2.644569 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303526 1.226117 0.235914 2 1 0 1.585341 2.148617 -0.265881 3 1 0 1.140037 1.293970 1.308550 4 6 0 1.530363 -0.003427 -0.361760 5 1 0 1.817075 -0.007028 -1.414334 6 1 0 1.581052 -2.154914 -0.251060 7 1 0 1.122282 -1.288489 1.313544 8 6 0 -1.299798 1.230055 -0.236427 9 1 0 -1.584028 2.153184 0.263166 10 1 0 -1.130700 1.296041 -1.307974 11 6 0 -1.526572 0.001046 0.362985 12 1 0 -1.811317 -0.001275 1.416131 13 1 0 -1.585357 -2.150848 0.253527 14 1 0 -1.138475 -1.287564 -1.315717 15 6 0 -1.303221 -1.225530 -0.243143 16 6 0 1.296384 -1.228544 0.242438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998118 2.8658044 1.9669779 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 216.3388064715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537155450 A.U. after 16 cycles Convg = 0.1834D-08 -V/T = 2.0108 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 -0.009620550 0.001127965 -0.002206300 2 1 -0.002336313 -0.000741692 -0.000070357 3 1 -0.001041885 0.000101508 -0.001341305 4 6 0.002772465 0.000041260 0.000061125 5 1 0.000011321 -0.000021877 0.000041923 6 1 -0.002568272 0.000824588 -0.000048533 7 1 -0.000786973 -0.000151702 -0.001081449 8 6 0.009799942 0.000731601 0.002661608 9 1 0.002597435 -0.000796231 0.000115102 10 1 0.000765866 0.000112544 0.001073885 11 6 -0.003440762 -0.000018868 -0.000679112 12 1 0.000088914 -0.000025749 -0.000049124 13 1 0.002384391 0.000836246 0.000072887 14 1 0.000971068 -0.000031050 0.001173654 15 6 0.009931157 -0.000810280 0.002954635 16 6 -0.009527804 -0.001178263 -0.002678638 ------------------------------------------------------------------- Cartesian Forces: Max 0.009931157 RMS 0.003114389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997461 RMS 0.001140608 Search for a saddle point. Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- 0.00064 0.02017 0.02236 0.02242 0.02261 Eigenvalues --- 0.02281 0.02395 0.02435 0.02446 0.02584 Eigenvalues --- 0.02713 0.03328 0.03833 0.04310 0.08259 Eigenvalues --- 0.11990 0.15477 0.15839 0.15938 0.15957 Eigenvalues --- 0.15963 0.16003 0.16054 0.16055 0.16746 Eigenvalues --- 0.19628 0.20907 0.23434 0.33645 0.34475 Eigenvalues --- 0.34544 0.35537 0.36476 0.36500 0.36675 Eigenvalues --- 0.36843 0.38138 0.41175 0.44931 0.47443 Eigenvalues --- 0.47651 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R8 R23 R6 1 0.34250 0.33984 0.33238 0.30933 0.29909 R13 R11 R21 R5 R7 1 0.29742 0.29657 0.29254 0.29082 0.28891 RFO step: Lambda0=8.783938501D-03 Lambda=-1.09191337D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.02405519 RMS(Int)= 0.00008025 Iteration 2 RMS(Cart)= 0.00015253 RMS(Int)= 0.00002516 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00008 0.00000 -0.00001 -0.00001 2.05469 R2 2.05440 -0.00021 0.00000 -0.00003 -0.00003 2.05437 R3 2.61879 0.00067 0.00000 0.00017 0.00017 2.61896 R4 4.99990 -0.00300 0.00000 0.10133 0.10129 5.10118 R5 5.73125 -0.00277 0.00000 0.08366 0.08369 5.81494 R6 5.44882 -0.00213 0.00000 0.09404 0.09405 5.54287 R7 5.72205 -0.00266 0.00000 0.08456 0.08457 5.80662 R8 5.45861 -0.00216 0.00000 0.10607 0.10608 5.56468 R9 2.06156 -0.00003 0.00000 0.00009 0.00009 2.06165 R10 2.61897 0.00067 0.00000 -0.00005 -0.00004 2.61893 R11 5.72648 -0.00261 0.00000 0.08690 0.08691 5.81339 R12 2.05515 -0.00010 0.00000 -0.00049 -0.00049 2.05466 R13 5.44763 -0.00212 0.00000 0.09355 0.09355 5.54118 R14 2.05379 -0.00003 0.00000 0.00011 0.00010 2.05389 R15 2.05498 0.00003 0.00000 -0.00023 -0.00025 2.05474 R16 2.05378 -0.00003 0.00000 0.00013 0.00013 2.05391 R17 2.61929 0.00026 0.00000 -0.00118 -0.00118 2.61811 R18 2.06162 -0.00007 0.00000 -0.00003 -0.00003 2.06159 R19 2.61968 0.00018 0.00000 -0.00107 -0.00108 2.61861 R20 2.05494 -0.00001 0.00000 -0.00037 -0.00038 2.05455 R21 5.71785 -0.00267 0.00000 0.08669 0.08672 5.80457 R22 2.05399 0.00005 0.00000 0.00068 0.00067 2.05466 R23 5.46385 -0.00244 0.00000 0.09448 0.09449 5.55834 R24 4.99751 -0.00299 0.00000 0.10035 0.10029 5.09780 A1 2.02792 -0.00014 0.00000 0.00178 0.00173 2.02965 A2 2.10749 -0.00011 0.00000 0.00098 0.00094 2.10843 A3 2.10078 0.00004 0.00000 0.00212 0.00208 2.10287 A4 2.05112 0.00014 0.00000 -0.00050 -0.00056 2.05056 A5 2.17567 -0.00032 0.00000 0.00309 0.00304 2.17870 A6 2.05114 0.00012 0.00000 -0.00067 -0.00073 2.05041 A7 2.02872 -0.00015 0.00000 0.00206 0.00203 2.03075 A8 2.10745 -0.00007 0.00000 0.00112 0.00109 2.10854 A9 2.10096 -0.00002 0.00000 0.00115 0.00111 2.10207 A10 2.05110 0.00019 0.00000 -0.00061 -0.00061 2.05049 A11 2.17620 -0.00040 0.00000 0.00210 0.00209 2.17829 A12 2.05132 0.00013 0.00000 -0.00096 -0.00097 2.05036 A13 2.10760 -0.00008 0.00000 0.00050 0.00050 2.10810 A14 2.10178 -0.00014 0.00000 0.00016 0.00015 2.10193 A15 2.02803 -0.00007 0.00000 0.00143 0.00142 2.02946 A16 2.10710 0.00001 0.00000 0.00162 0.00158 2.10869 A17 2.10071 -0.00001 0.00000 0.00143 0.00139 2.10210 A18 2.02881 -0.00021 0.00000 0.00178 0.00173 2.03054 D1 -0.20074 -0.00048 0.00000 0.00901 0.00902 -0.19172 D2 3.05388 0.00017 0.00000 -0.01146 -0.01145 3.04242 D3 -3.00552 0.00027 0.00000 -0.00827 -0.00828 -3.01381 D4 0.24909 0.00092 0.00000 -0.02875 -0.02876 0.22034 D5 -3.04436 -0.00038 0.00000 0.00930 0.00928 -3.03507 D6 -0.23792 -0.00115 0.00000 0.02649 0.02650 -0.21142 D7 0.21026 0.00027 0.00000 -0.01119 -0.01120 0.19906 D8 3.01670 -0.00050 0.00000 0.00600 0.00601 3.02272 D9 -0.20556 -0.00046 0.00000 0.00378 0.00380 -0.20176 D10 3.04126 0.00043 0.00000 -0.00221 -0.00218 3.03908 D11 -3.01377 0.00041 0.00000 -0.01179 -0.01180 -3.02557 D12 0.23306 0.00129 0.00000 -0.01777 -0.01778 0.21528 D13 -3.04676 -0.00030 0.00000 0.00008 0.00005 -3.04671 D14 -0.23770 -0.00135 0.00000 0.00769 0.00770 -0.23000 D15 0.20008 0.00058 0.00000 -0.00593 -0.00595 0.19413 D16 3.00914 -0.00047 0.00000 0.00168 0.00170 3.01084 Item Value Threshold Converged? Maximum Force 0.002997 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.058724 0.001800 NO RMS Displacement 0.024094 0.001200 NO Predicted change in Energy= 2.533937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307376 1.228344 0.340491 2 1 0 1.618184 2.152947 -0.139838 3 1 0 1.070485 1.291935 1.399588 4 6 0 1.562486 0.000986 -0.250452 5 1 0 1.913795 0.002700 -1.283319 6 1 0 1.621781 -2.151242 -0.144608 7 1 0 1.061113 -1.294078 1.392629 8 6 0 -1.305036 1.227397 -0.339380 9 1 0 -1.620754 2.152218 0.137370 10 1 0 -1.056077 1.289593 -1.395533 11 6 0 -1.565822 0.000621 0.249234 12 1 0 -1.918317 0.002321 1.281660 13 1 0 -1.617535 -2.151444 0.147413 14 1 0 -1.071087 -1.295428 -1.395190 15 6 0 -1.306639 -1.228481 -0.335844 16 6 0 1.306062 -1.228345 0.335761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087294 0.000000 3 H 1.087128 1.846930 0.000000 4 C 1.385894 2.155522 2.152033 0.000000 5 H 2.122900 2.453262 3.093749 1.090979 0.000000 6 H 3.428669 4.304193 3.813651 2.155645 2.453855 7 H 2.744131 3.813235 2.586039 2.151344 3.093445 8 C 2.699430 3.072730 2.944703 3.120044 3.570963 9 H 3.077133 3.250779 3.094519 3.861505 4.373994 10 H 2.933162 3.077957 3.512118 3.135058 3.238645 11 C 3.125844 3.862871 3.152923 3.167964 3.802165 12 H 3.576874 4.376379 3.257292 3.803072 4.611313 13 H 4.473852 5.392603 4.544255 3.860541 4.376942 14 H 3.878028 4.549656 4.369389 3.150685 3.256866 15 C 3.650547 4.475160 3.874911 3.122620 3.575572 16 C 2.456694 3.428812 2.745730 1.385876 2.122789 6 7 8 9 10 6 H 0.000000 7 H 1.847208 0.000000 8 C 4.474304 3.867345 0.000000 9 H 5.395676 4.543682 1.087319 0.000000 10 H 4.535977 4.351057 1.086880 1.847370 0.000000 11 C 3.866063 3.143945 1.385444 2.155203 2.150941 12 H 4.382279 3.251149 2.122427 2.453569 3.093202 13 H 3.252452 3.075840 3.428001 4.303676 3.812697 14 H 3.089969 3.509731 2.744834 3.812760 2.585065 15 C 3.076314 2.932264 2.455881 3.428079 2.743432 16 C 1.087277 1.086872 3.647509 4.475916 3.862265 11 12 13 14 15 11 C 0.000000 12 H 1.090945 0.000000 13 H 2.155094 2.452691 0.000000 14 H 2.151427 3.093134 1.846887 0.000000 15 C 1.385707 2.122580 1.087223 1.087281 0.000000 16 C 3.124991 3.578532 3.071645 2.941348 2.697640 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.331939 -1.225930 -0.239477 2 1 0 1.606828 -2.149955 0.263335 3 1 0 1.176721 -1.289978 -1.313559 4 6 0 1.538972 0.001904 0.369015 5 1 0 1.810395 0.000854 1.425691 6 1 0 1.602301 2.154233 0.267650 7 1 0 1.162188 1.296013 -1.307766 8 6 0 -1.324755 -1.229687 0.238940 9 1 0 -1.601484 -2.155091 -0.260371 10 1 0 -1.157053 -1.291404 1.311030 11 6 0 -1.542046 -0.003402 -0.368071 12 1 0 -1.814678 -0.005767 -1.424398 13 1 0 -1.605257 2.148570 -0.270854 14 1 0 -1.176648 1.293587 1.309112 15 6 0 -1.330506 1.226184 0.234884 16 6 0 1.325844 1.230753 -0.235269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3922671 2.7860602 1.9293241 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 215.2593284580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534617109 A.U. after 16 cycles Convg = 0.1814D-08 -V/T = 2.0109 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 -0.009749240 0.000769792 -0.002844389 2 1 -0.002415857 -0.000834365 -0.000071980 3 1 -0.001154631 0.000017101 -0.001312472 4 6 0.003145492 0.000088798 0.000566220 5 1 -0.000069251 0.000010665 0.000063940 6 1 -0.002591242 0.000795340 -0.000130391 7 1 -0.000828901 -0.000099301 -0.001097055 8 6 0.009601028 0.001093064 0.002680978 9 1 0.002566278 -0.000798268 0.000080396 10 1 0.000846456 0.000133125 0.001108606 11 6 -0.002596954 -0.000019728 -0.000043574 12 1 -0.000030356 0.000019053 -0.000057337 13 1 0.002391245 0.000770207 0.000062062 14 1 0.001223303 -0.000071462 0.001428502 15 6 0.009599291 -0.001119618 0.002324848 16 6 -0.009936661 -0.000754402 -0.002758355 ------------------------------------------------------------------- Cartesian Forces: Max 0.009936661 RMS 0.003112153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003057793 RMS 0.001150827 Search for a saddle point. Step number 19 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- 0.00038 0.02019 0.02235 0.02240 0.02259 Eigenvalues --- 0.02283 0.02394 0.02425 0.02435 0.02583 Eigenvalues --- 0.02721 0.03327 0.03833 0.04297 0.08264 Eigenvalues --- 0.11996 0.15554 0.15865 0.15948 0.15967 Eigenvalues --- 0.15971 0.16003 0.16055 0.16057 0.16757 Eigenvalues --- 0.19775 0.20904 0.23452 0.33680 0.34511 Eigenvalues --- 0.34585 0.35573 0.36477 0.36500 0.36674 Eigenvalues --- 0.36842 0.38140 0.41174 0.44947 0.47446 Eigenvalues --- 0.47652 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R23 R8 R6 1 0.34157 0.33665 0.32894 0.31942 0.31253 R13 R5 R7 R11 R21 1 0.30875 0.29431 0.29155 0.28401 0.28362 RFO step: Lambda0=8.763011045D-03 Lambda=-9.64404369D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.02346547 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00010157 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05469 -0.00002 0.00000 -0.00035 -0.00036 2.05433 R2 2.05437 -0.00002 0.00000 0.00048 0.00047 2.05485 R3 2.61896 0.00011 0.00000 -0.00103 -0.00103 2.61793 R4 5.10118 -0.00302 0.00000 0.10124 0.10119 5.20237 R5 5.81494 -0.00264 0.00000 0.08601 0.08603 5.90096 R6 5.54287 -0.00216 0.00000 0.09933 0.09934 5.64221 R7 5.80662 -0.00268 0.00000 0.08629 0.08631 5.89293 R8 5.56468 -0.00252 0.00000 0.09784 0.09785 5.66253 R9 2.06165 -0.00007 0.00000 -0.00008 -0.00008 2.06157 R10 2.61893 0.00025 0.00000 -0.00085 -0.00085 2.61808 R11 5.81339 -0.00278 0.00000 0.08118 0.08120 5.89459 R12 2.05466 0.00003 0.00000 -0.00027 -0.00028 2.05437 R13 5.54118 -0.00219 0.00000 0.09760 0.09761 5.63878 R14 2.05389 -0.00002 0.00000 0.00022 0.00022 2.05411 R15 2.05474 -0.00006 0.00000 -0.00042 -0.00042 2.05431 R16 2.05391 -0.00004 0.00000 0.00016 0.00016 2.05407 R17 2.61811 0.00058 0.00000 -0.00004 -0.00003 2.61808 R18 2.06159 -0.00004 0.00000 0.00004 0.00004 2.06163 R19 2.61861 0.00058 0.00000 0.00025 0.00026 2.61886 R20 2.05455 0.00003 0.00000 -0.00012 -0.00013 2.05443 R21 5.80457 -0.00268 0.00000 0.08265 0.08266 5.88723 R22 2.05466 -0.00019 0.00000 0.00003 0.00003 2.05470 R23 5.55834 -0.00235 0.00000 0.10321 0.10322 5.66156 R24 5.09780 -0.00306 0.00000 0.09927 0.09923 5.19703 A1 2.02965 -0.00008 0.00000 0.00137 0.00136 2.03101 A2 2.10843 -0.00006 0.00000 0.00062 0.00062 2.10905 A3 2.10287 -0.00011 0.00000 0.00041 0.00040 2.10327 A4 2.05056 0.00014 0.00000 -0.00075 -0.00075 2.04981 A5 2.17870 -0.00037 0.00000 0.00178 0.00176 2.18047 A6 2.05041 0.00017 0.00000 -0.00055 -0.00056 2.04985 A7 2.03075 -0.00019 0.00000 0.00142 0.00139 2.03214 A8 2.10854 -0.00001 0.00000 0.00135 0.00132 2.10987 A9 2.10207 0.00000 0.00000 0.00134 0.00131 2.10338 A10 2.05049 0.00012 0.00000 -0.00058 -0.00063 2.04986 A11 2.17829 -0.00031 0.00000 0.00250 0.00246 2.18075 A12 2.05036 0.00014 0.00000 -0.00047 -0.00051 2.04985 A13 2.10810 -0.00007 0.00000 0.00101 0.00098 2.10907 A14 2.10193 0.00001 0.00000 0.00167 0.00163 2.10356 A15 2.02946 -0.00013 0.00000 0.00149 0.00145 2.03091 A16 2.10869 -0.00008 0.00000 0.00084 0.00082 2.10951 A17 2.10210 -0.00002 0.00000 0.00095 0.00093 2.10304 A18 2.03054 -0.00014 0.00000 0.00158 0.00156 2.03210 D1 -0.19172 -0.00053 0.00000 0.00534 0.00536 -0.18636 D2 3.04242 0.00026 0.00000 -0.00083 -0.00081 3.04161 D3 -3.01381 0.00040 0.00000 -0.00375 -0.00377 -3.01757 D4 0.22034 0.00119 0.00000 -0.00993 -0.00993 0.21040 D5 -3.03507 -0.00036 0.00000 0.00199 0.00197 -3.03311 D6 -0.21142 -0.00124 0.00000 0.01473 0.01473 -0.19669 D7 0.19906 0.00043 0.00000 -0.00418 -0.00419 0.19487 D8 3.02272 -0.00045 0.00000 0.00856 0.00857 3.03129 D9 -0.20176 -0.00027 0.00000 0.01058 0.01059 -0.19118 D10 3.03908 0.00033 0.00000 -0.00714 -0.00712 3.03196 D11 -3.02557 0.00049 0.00000 -0.00488 -0.00489 -3.03046 D12 0.21528 0.00109 0.00000 -0.02259 -0.02260 0.19268 D13 -3.04671 -0.00016 0.00000 0.00964 0.00963 -3.03708 D14 -0.23000 -0.00088 0.00000 0.02493 0.02494 -0.20506 D15 0.19413 0.00044 0.00000 -0.00807 -0.00808 0.18606 D16 3.01084 -0.00027 0.00000 0.00723 0.00723 3.01808 Item Value Threshold Converged? Maximum Force 0.003058 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.058970 0.001800 NO RMS Displacement 0.023482 0.001200 NO Predicted change in Energy= 2.559453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332780 1.229013 0.345339 2 1 0 1.639423 2.151732 -0.140826 3 1 0 1.099001 1.296122 1.405167 4 6 0 1.579628 -0.000213 -0.243948 5 1 0 1.924658 -0.001456 -1.278886 6 1 0 1.640551 -2.152118 -0.133303 7 1 0 1.083195 -1.291267 1.404114 8 6 0 -1.332196 1.228590 -0.345152 9 1 0 -1.643332 2.151373 0.138004 10 1 0 -1.087282 1.294557 -1.402110 11 6 0 -1.577386 -0.000767 0.244738 12 1 0 -1.921994 -0.002078 1.279848 13 1 0 -1.637848 -2.152912 0.135849 14 1 0 -1.097470 -1.293637 -1.408027 15 6 0 -1.331243 -1.228970 -0.348129 16 6 0 1.329530 -1.227927 0.347303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087105 0.000000 3 H 1.087378 1.847760 0.000000 4 C 1.385348 2.155244 2.151991 0.000000 5 H 2.121905 2.452093 3.093470 1.090937 0.000000 6 H 3.428683 4.303857 3.814515 2.155609 2.453248 7 H 2.745015 3.814508 2.587437 2.151598 3.093568 8 C 2.752976 3.118406 2.996481 3.162106 3.604437 9 H 3.122656 3.294575 3.139674 3.893929 4.401455 10 H 2.985728 3.124181 3.558179 3.182794 3.281252 11 C 3.160941 3.889701 3.192423 3.194613 3.819129 12 H 3.603116 4.397829 3.290507 3.818810 4.619941 13 H 4.506211 5.417289 4.582286 3.889796 4.395645 14 H 3.917164 4.578968 4.409694 3.192942 3.289327 15 C 3.690474 4.505217 3.918701 3.161308 3.601943 16 C 2.456943 3.428761 2.746460 1.385427 2.122003 6 7 8 9 10 6 H 0.000000 7 H 1.848069 0.000000 8 C 4.506805 3.904322 0.000000 9 H 5.420105 4.570422 1.087095 0.000000 10 H 4.574988 4.390029 1.086965 1.848047 0.000000 11 C 3.889260 3.176199 1.385427 2.155794 2.151784 12 H 4.394473 3.272401 2.122035 2.453327 3.093688 13 H 3.289429 3.123301 3.429189 4.304289 3.814903 14 H 3.139852 3.558573 2.747077 3.815269 2.588221 15 C 3.119280 2.983915 2.457562 3.429351 2.745648 16 C 1.087127 1.086988 3.687649 4.505706 3.906962 11 12 13 14 15 11 C 0.000000 12 H 1.090967 0.000000 13 H 2.155746 2.452663 0.000000 14 H 2.152549 3.093968 1.847679 0.000000 15 C 1.385843 2.122395 1.087157 1.087298 0.000000 16 C 3.156993 3.597882 3.115388 2.995969 2.750152 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358920 1.226657 0.233285 2 1 0 1.625772 2.148830 -0.276796 3 1 0 1.214083 1.294175 1.308857 4 6 0 1.553788 -0.003004 -0.374293 5 1 0 1.811676 -0.004856 -1.434309 6 1 0 1.619856 -2.155016 -0.268785 7 1 0 1.193636 -1.293181 1.309485 8 6 0 -1.354189 1.231000 -0.233506 9 1 0 -1.622483 2.154334 0.273689 10 1 0 -1.197781 1.296537 -1.307161 11 6 0 -1.551734 0.002079 0.374883 12 1 0 -1.809191 0.001375 1.435035 13 1 0 -1.624863 -2.149954 0.271695 14 1 0 -1.213034 -1.291635 -1.311846 15 6 0 -1.357864 -1.226558 -0.236204 16 6 0 1.351468 -1.230274 0.235859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3852606 2.7094349 1.8925752 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 214.2060172283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532059120 A.U. after 15 cycles Convg = 0.8496D-08 -V/T = 2.0109 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 -0.009391821 0.001027266 -0.002414435 2 1 -0.002411526 -0.000779674 -0.000065981 3 1 -0.001345378 0.000045737 -0.001474742 4 6 0.002448890 0.000083708 0.000083410 5 1 0.000025972 -0.000017055 0.000059735 6 1 -0.002552995 0.000778763 -0.000108148 7 1 -0.000947930 -0.000106944 -0.001159653 8 6 0.009761237 0.000736390 0.002770448 9 1 0.002557750 -0.000777751 0.000140044 10 1 0.000927172 0.000083427 0.001140844 11 6 -0.002828312 -0.000038878 -0.000454286 12 1 0.000054340 -0.000004584 -0.000065332 13 1 0.002435033 0.000827220 0.000079660 14 1 0.001302712 -0.000007954 0.001411286 15 6 0.009652331 -0.000809432 0.002765993 16 6 -0.009687475 -0.001040240 -0.002708843 ------------------------------------------------------------------- Cartesian Forces: Max 0.009761237 RMS 0.003082241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003059732 RMS 0.001150907 Search for a saddle point. Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- 0.00016 0.02021 0.02234 0.02239 0.02256 Eigenvalues --- 0.02284 0.02389 0.02415 0.02426 0.02581 Eigenvalues --- 0.02728 0.03325 0.03834 0.04286 0.08269 Eigenvalues --- 0.12001 0.15625 0.15887 0.15956 0.15975 Eigenvalues --- 0.15978 0.16002 0.16057 0.16059 0.16769 Eigenvalues --- 0.19921 0.20901 0.23469 0.33719 0.34543 Eigenvalues --- 0.34616 0.35609 0.36478 0.36500 0.36673 Eigenvalues --- 0.36842 0.38142 0.41173 0.44961 0.47448 Eigenvalues --- 0.47653 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R24 R8 R6 R23 1 0.34055 0.33374 0.33347 0.32400 0.32164 R13 R7 R5 R11 R21 1 0.31998 0.28628 0.28609 0.28257 0.28103 RFO step: Lambda0=8.680573540D-03 Lambda=-8.62349344D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.02322127 RMS(Int)= 0.00005041 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05433 -0.00001 0.00000 -0.00023 -0.00023 2.05410 R2 2.05485 -0.00017 0.00000 0.00006 0.00006 2.05490 R3 2.61793 0.00043 0.00000 0.00001 0.00001 2.61794 R4 5.20237 -0.00303 0.00000 0.10103 0.10100 5.30337 R5 5.90096 -0.00273 0.00000 0.08242 0.08244 5.98340 R6 5.64221 -0.00224 0.00000 0.10317 0.10318 5.74539 R7 5.89293 -0.00265 0.00000 0.08397 0.08398 5.97691 R8 5.66253 -0.00246 0.00000 0.10383 0.10383 5.76636 R9 2.06157 -0.00004 0.00000 -0.00001 -0.00001 2.06156 R10 2.61808 0.00051 0.00000 0.00012 0.00012 2.61820 R11 5.89459 -0.00267 0.00000 0.08139 0.08140 5.97599 R12 2.05437 -0.00002 0.00000 -0.00038 -0.00038 2.05399 R13 5.63878 -0.00223 0.00000 0.10159 0.10160 5.74038 R14 2.05411 -0.00004 0.00000 0.00021 0.00021 2.05432 R15 2.05431 0.00002 0.00000 -0.00029 -0.00030 2.05401 R16 2.05407 -0.00003 0.00000 0.00024 0.00024 2.05431 R17 2.61808 0.00021 0.00000 -0.00074 -0.00074 2.61733 R18 2.06163 -0.00007 0.00000 -0.00011 -0.00011 2.06152 R19 2.61886 0.00013 0.00000 -0.00067 -0.00067 2.61820 R20 2.05443 -0.00003 0.00000 -0.00036 -0.00037 2.05406 R21 5.88723 -0.00270 0.00000 0.08200 0.08202 5.96925 R22 2.05470 -0.00007 0.00000 0.00032 0.00031 2.05501 R23 5.66156 -0.00258 0.00000 0.09816 0.09817 5.75973 R24 5.19703 -0.00306 0.00000 0.09838 0.09834 5.29538 A1 2.03101 -0.00012 0.00000 0.00132 0.00129 2.03230 A2 2.10905 -0.00004 0.00000 0.00109 0.00107 2.11012 A3 2.10327 -0.00001 0.00000 0.00139 0.00136 2.10462 A4 2.04981 0.00014 0.00000 -0.00041 -0.00044 2.04936 A5 2.18047 -0.00029 0.00000 0.00199 0.00196 2.18243 A6 2.04985 0.00012 0.00000 -0.00054 -0.00057 2.04928 A7 2.03214 -0.00013 0.00000 0.00126 0.00124 2.03337 A8 2.10987 -0.00007 0.00000 0.00079 0.00077 2.11064 A9 2.10338 -0.00001 0.00000 0.00095 0.00093 2.10431 A10 2.04986 0.00015 0.00000 -0.00046 -0.00046 2.04940 A11 2.18075 -0.00033 0.00000 0.00154 0.00153 2.18228 A12 2.04985 0.00013 0.00000 -0.00062 -0.00063 2.04922 A13 2.10907 -0.00005 0.00000 0.00072 0.00071 2.10979 A14 2.10356 -0.00009 0.00000 0.00052 0.00051 2.10407 A15 2.03091 -0.00008 0.00000 0.00124 0.00122 2.03213 A16 2.10951 -0.00003 0.00000 0.00109 0.00107 2.11058 A17 2.10304 0.00000 0.00000 0.00108 0.00105 2.10409 A18 2.03210 -0.00016 0.00000 0.00108 0.00106 2.03315 D1 -0.18636 -0.00040 0.00000 0.00768 0.00769 -0.17867 D2 3.04161 0.00017 0.00000 -0.00692 -0.00691 3.03471 D3 -3.01757 0.00027 0.00000 -0.00699 -0.00699 -3.02457 D4 0.21040 0.00084 0.00000 -0.02158 -0.02159 0.18881 D5 -3.03311 -0.00028 0.00000 0.00552 0.00551 -3.02760 D6 -0.19669 -0.00105 0.00000 0.01821 0.01822 -0.17847 D7 0.19487 0.00029 0.00000 -0.00908 -0.00909 0.18578 D8 3.03129 -0.00048 0.00000 0.00361 0.00362 3.03491 D9 -0.19118 -0.00039 0.00000 0.00536 0.00537 -0.18581 D10 3.03196 0.00031 0.00000 -0.00145 -0.00143 3.03053 D11 -3.03046 0.00045 0.00000 -0.00653 -0.00654 -3.03700 D12 0.19268 0.00115 0.00000 -0.01333 -0.01334 0.17934 D13 -3.03708 -0.00021 0.00000 0.00204 0.00203 -3.03505 D14 -0.20506 -0.00105 0.00000 0.01167 0.01167 -0.19339 D15 0.18606 0.00049 0.00000 -0.00477 -0.00478 0.18128 D16 3.01808 -0.00035 0.00000 0.00486 0.00487 3.02294 Item Value Threshold Converged? Maximum Force 0.003060 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.058296 0.001800 NO RMS Displacement 0.023228 0.001200 NO Predicted change in Energy= 2.561102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357911 1.229393 0.356341 2 1 0 1.659880 2.152572 -0.131597 3 1 0 1.126254 1.295488 1.416729 4 6 0 1.592318 0.000509 -0.238727 5 1 0 1.929319 0.000871 -1.276301 6 1 0 1.660778 -2.151862 -0.131334 7 1 0 1.114045 -1.294617 1.412532 8 6 0 -1.356648 1.228518 -0.355817 9 1 0 -1.662465 2.151920 0.129190 10 1 0 -1.113451 1.293490 -1.413364 11 6 0 -1.593646 0.000013 0.238257 12 1 0 -1.930808 0.000345 1.275757 13 1 0 -1.657593 -2.152201 0.133889 14 1 0 -1.125274 -1.296169 -1.415388 15 6 0 -1.355772 -1.229360 -0.354735 16 6 0 1.355167 -1.228866 0.354551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086981 0.000000 3 H 1.087408 1.848422 0.000000 4 C 1.385354 2.155786 2.152840 0.000000 5 H 2.121624 2.452093 3.094084 1.090930 0.000000 6 H 3.429642 4.304434 3.816601 2.156136 2.453024 7 H 2.746933 3.816462 2.590138 2.152384 3.093992 8 C 2.806422 3.162845 3.051427 3.196579 3.626567 9 H 3.166279 3.332564 3.188759 3.918870 4.416257 10 H 3.040328 3.173690 3.609115 3.220676 3.308792 11 C 3.199533 3.918639 3.234951 3.221472 3.834733 12 H 3.629264 4.416533 3.323085 3.834850 4.627481 13 H 4.536290 5.441248 4.613247 3.915983 4.414782 14 H 3.960265 4.615086 4.450501 3.232833 3.321476 15 C 3.730305 4.536674 3.958964 3.196447 3.626924 16 C 2.458262 3.429769 2.748270 1.385490 2.121693 6 7 8 9 10 6 H 0.000000 7 H 1.848596 0.000000 8 C 4.536763 3.949379 0.000000 9 H 5.443745 4.608100 1.086935 0.000000 10 H 4.605475 4.432350 1.087093 1.848727 0.000000 11 C 3.918985 3.222822 1.385033 2.155768 2.152097 12 H 4.417170 3.311610 2.121344 2.452733 3.093811 13 H 3.328953 3.170545 3.429233 4.304127 3.816133 14 H 3.184822 3.607171 2.747775 3.816231 2.589687 15 C 3.162356 3.037678 2.457878 3.429475 2.746668 16 C 1.086924 1.087100 3.727909 4.537247 3.947389 11 12 13 14 15 11 C 0.000000 12 H 1.090910 0.000000 13 H 2.155692 2.451931 0.000000 14 H 2.152674 3.093881 1.848355 0.000000 15 C 1.385490 2.121637 1.086961 1.087464 0.000000 16 C 3.196744 3.627287 3.158792 3.047918 2.802192 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386318 -1.227325 -0.232927 2 1 0 1.644649 -2.150075 0.280223 3 1 0 1.250869 -1.293714 -1.309822 4 6 0 1.564537 0.001879 0.380672 5 1 0 1.807053 0.001970 1.444305 6 1 0 1.639151 2.154356 0.279672 7 1 0 1.234471 1.296370 -1.306961 8 6 0 -1.381202 -1.230534 0.232715 9 1 0 -1.640877 -2.154369 -0.277704 10 1 0 -1.233809 -1.295195 1.307827 11 6 0 -1.565755 -0.002357 -0.380339 12 1 0 -1.808435 -0.003141 -1.443913 13 1 0 -1.642019 2.149755 -0.282317 14 1 0 -1.249626 1.294444 1.308559 15 6 0 -1.383897 1.227342 0.231504 16 6 0 1.379760 1.230928 -0.231602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787170 2.6359003 1.8567426 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 213.1796496532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529503277 A.U. after 15 cycles Convg = 0.7774D-08 -V/T = 2.0109 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 -0.009319324 0.000776835 -0.002680761 2 1 -0.002414328 -0.000800935 -0.000092543 3 1 -0.001402847 0.000002269 -0.001457797 4 6 0.002534132 0.000111364 0.000363217 5 1 -0.000046429 -0.000000882 0.000055141 6 1 -0.002519716 0.000761848 -0.000151779 7 1 -0.001063867 -0.000065813 -0.001208232 8 6 0.009445022 0.000910568 0.002702763 9 1 0.002509618 -0.000755341 0.000128893 10 1 0.001062572 0.000078548 0.001204879 11 6 -0.002308103 -0.000006787 -0.000140544 12 1 -0.000009605 0.000011244 -0.000051973 13 1 0.002414933 0.000778104 0.000086708 14 1 0.001439135 -0.000023532 0.001500697 15 6 0.009368703 -0.000987232 0.002505396 16 6 -0.009689896 -0.000790261 -0.002764064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009689896 RMS 0.003032628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003047540 RMS 0.001143371 Search for a saddle point. Step number 21 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.00002 0.02022 0.02234 0.02238 0.02253 Eigenvalues --- 0.02284 0.02381 0.02407 0.02421 0.02581 Eigenvalues --- 0.02735 0.03324 0.03836 0.04276 0.08273 Eigenvalues --- 0.12004 0.15688 0.15904 0.15964 0.15981 Eigenvalues --- 0.15983 0.16002 0.16058 0.16060 0.16780 Eigenvalues --- 0.20064 0.20898 0.23484 0.33765 0.34572 Eigenvalues --- 0.34638 0.35645 0.36479 0.36500 0.36672 Eigenvalues --- 0.36841 0.38144 0.41172 0.44974 0.47450 Eigenvalues --- 0.47654 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R6 R8 R24 R23 1 0.34017 0.33557 0.33316 0.33020 0.32936 R13 R5 R7 R21 R11 1 0.32846 0.28522 0.28494 0.27411 0.27307 RFO step: Lambda0=8.551420614D-03 Lambda=-7.90717058D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02323240 RMS(Int)= 0.00004642 Iteration 2 RMS(Cart)= 0.00005507 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05410 -0.00004 0.00000 -0.00036 -0.00036 2.05373 R2 2.05490 -0.00010 0.00000 0.00021 0.00021 2.05511 R3 2.61794 0.00009 0.00000 -0.00066 -0.00066 2.61728 R4 5.30337 -0.00300 0.00000 0.10109 0.10105 5.40442 R5 5.98340 -0.00263 0.00000 0.08273 0.08275 6.06615 R6 5.74539 -0.00229 0.00000 0.10701 0.10702 5.85240 R7 5.97691 -0.00264 0.00000 0.08377 0.08378 6.06069 R8 5.76636 -0.00259 0.00000 0.10232 0.10233 5.86869 R9 2.06156 -0.00007 0.00000 -0.00011 -0.00011 2.06145 R10 2.61820 0.00024 0.00000 -0.00032 -0.00032 2.61788 R11 5.97599 -0.00271 0.00000 0.07753 0.07754 6.05353 R12 2.05399 0.00003 0.00000 -0.00031 -0.00032 2.05367 R13 5.74038 -0.00232 0.00000 0.10402 0.10403 5.84441 R14 2.05432 -0.00004 0.00000 0.00027 0.00026 2.05459 R15 2.05401 -0.00002 0.00000 -0.00036 -0.00037 2.05364 R16 2.05431 -0.00005 0.00000 0.00025 0.00025 2.05455 R17 2.61733 0.00036 0.00000 -0.00012 -0.00012 2.61721 R18 2.06152 -0.00004 0.00000 -0.00005 -0.00005 2.06147 R19 2.61820 0.00035 0.00000 0.00011 0.00011 2.61831 R20 2.05406 -0.00001 0.00000 -0.00028 -0.00029 2.05377 R21 5.96925 -0.00265 0.00000 0.07924 0.07924 6.04850 R22 2.05501 -0.00015 0.00000 0.00009 0.00008 2.05509 R23 5.75973 -0.00255 0.00000 0.10121 0.10121 5.86094 R24 5.29538 -0.00305 0.00000 0.09718 0.09715 5.39253 A1 2.03230 -0.00008 0.00000 0.00117 0.00115 2.03346 A2 2.11012 -0.00004 0.00000 0.00085 0.00084 2.11096 A3 2.10462 -0.00006 0.00000 0.00071 0.00070 2.10532 A4 2.04936 0.00012 0.00000 -0.00048 -0.00049 2.04888 A5 2.18243 -0.00029 0.00000 0.00133 0.00132 2.18375 A6 2.04928 0.00013 0.00000 -0.00043 -0.00044 2.04884 A7 2.03337 -0.00014 0.00000 0.00090 0.00088 2.03425 A8 2.11064 -0.00003 0.00000 0.00098 0.00096 2.11160 A9 2.10431 0.00000 0.00000 0.00100 0.00098 2.10529 A10 2.04940 0.00011 0.00000 -0.00045 -0.00047 2.04893 A11 2.18228 -0.00027 0.00000 0.00158 0.00156 2.18383 A12 2.04922 0.00012 0.00000 -0.00041 -0.00043 2.04879 A13 2.10979 -0.00003 0.00000 0.00100 0.00098 2.11076 A14 2.10407 -0.00003 0.00000 0.00104 0.00101 2.10508 A15 2.03213 -0.00010 0.00000 0.00113 0.00111 2.03324 A16 2.11058 -0.00007 0.00000 0.00069 0.00067 2.11125 A17 2.10409 -0.00001 0.00000 0.00082 0.00080 2.10489 A18 2.03315 -0.00011 0.00000 0.00095 0.00093 2.03408 D1 -0.17867 -0.00042 0.00000 0.00514 0.00515 -0.17352 D2 3.03471 0.00020 0.00000 -0.00194 -0.00192 3.03278 D3 -3.02457 0.00030 0.00000 -0.00599 -0.00600 -3.03056 D4 0.18881 0.00092 0.00000 -0.01306 -0.01307 0.17575 D5 -3.02760 -0.00026 0.00000 0.00170 0.00168 -3.02592 D6 -0.17847 -0.00104 0.00000 0.01173 0.01174 -0.16673 D7 0.18578 0.00036 0.00000 -0.00538 -0.00539 0.18039 D8 3.03491 -0.00042 0.00000 0.00466 0.00467 3.03958 D9 -0.18581 -0.00028 0.00000 0.00859 0.00860 -0.17721 D10 3.03053 0.00026 0.00000 -0.00308 -0.00307 3.02746 D11 -3.03700 0.00043 0.00000 -0.00326 -0.00327 -3.04027 D12 0.17934 0.00097 0.00000 -0.01493 -0.01494 0.16440 D13 -3.03505 -0.00016 0.00000 0.00551 0.00550 -3.02955 D14 -0.19339 -0.00081 0.00000 0.01815 0.01815 -0.17524 D15 0.18128 0.00039 0.00000 -0.00615 -0.00616 0.17512 D16 3.02294 -0.00027 0.00000 0.00648 0.00649 3.02943 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.060095 0.001800 NO RMS Displacement 0.023237 0.001200 NO Predicted change in Energy= 2.543792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383093 1.229624 0.364204 2 1 0 1.679954 2.152049 -0.127848 3 1 0 1.154783 1.297256 1.425334 4 6 0 1.607872 -0.000032 -0.232171 5 1 0 1.936381 -0.000764 -1.272400 6 1 0 1.678309 -2.152407 -0.123909 7 1 0 1.142267 -1.294396 1.423883 8 6 0 -1.382510 1.229283 -0.364116 9 1 0 -1.682368 2.151890 0.125668 10 1 0 -1.145252 1.296040 -1.423034 11 6 0 -1.607233 -0.000278 0.232387 12 1 0 -1.935911 -0.000961 1.272576 13 1 0 -1.676284 -2.152746 0.125969 14 1 0 -1.152230 -1.295912 -1.426327 15 6 0 -1.379793 -1.229583 -0.364965 16 6 0 1.378936 -1.229020 0.364731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086789 0.000000 3 H 1.087519 1.849014 0.000000 4 C 1.385005 2.155813 2.153037 0.000000 5 H 2.120956 2.451603 3.094111 1.090870 0.000000 6 H 3.429801 4.304458 3.817645 2.156247 2.452591 7 H 2.748016 3.817717 2.591683 2.152831 3.094196 8 C 2.859897 3.207180 3.105576 3.235894 3.654180 9 H 3.210066 3.371866 3.235576 3.947720 4.436649 10 H 3.096959 3.223670 3.661060 3.267667 3.346767 11 C 3.236060 3.945615 3.276499 3.248494 3.849881 12 H 3.654486 4.435214 3.355755 3.850021 4.633741 13 H 4.566943 5.464432 4.648205 3.943111 4.431458 14 H 4.001524 4.647123 4.492082 3.274672 3.352703 15 C 3.770003 4.566587 4.001770 3.233508 3.651089 16 C 2.458647 3.429996 2.749036 1.385321 2.121216 6 7 8 9 10 6 H 0.000000 7 H 1.849104 0.000000 8 C 4.567509 3.992543 0.000000 9 H 5.466572 4.641208 1.086741 0.000000 10 H 4.642414 4.477504 1.087223 1.849175 0.000000 11 C 3.943779 3.264071 1.384968 2.156121 2.152738 12 H 4.431871 3.342312 2.120970 2.452437 3.094134 13 H 3.363887 3.219562 3.429958 4.304640 3.817791 14 H 3.231382 3.659019 2.749170 3.817994 2.591964 15 C 3.203389 3.092728 2.458868 3.430252 2.748325 16 C 1.086755 1.087240 3.768296 4.567196 3.992938 11 12 13 14 15 11 C 0.000000 12 H 1.090882 0.000000 13 H 2.156203 2.451998 0.000000 14 H 2.153376 3.094372 1.848897 0.000000 15 C 1.385550 2.121395 1.086809 1.087509 0.000000 16 C 3.231799 3.649729 3.200726 3.101477 2.853601 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412986 1.228191 0.229056 2 1 0 1.661932 2.150356 -0.289352 3 1 0 1.288177 1.295966 1.307262 4 6 0 1.577934 -0.001642 -0.386203 5 1 0 1.804558 -0.002619 -1.453273 6 1 0 1.656298 -2.154096 -0.285211 7 1 0 1.272945 -1.295673 1.307062 8 6 0 -1.409978 1.230714 -0.229067 9 1 0 -1.660250 2.153582 0.287347 10 1 0 -1.275913 1.297319 -1.305935 11 6 0 -1.577358 0.001331 0.386350 12 1 0 -1.804156 0.000894 1.453395 13 1 0 -1.658542 -2.151057 0.287121 14 1 0 -1.285811 -1.294625 -1.308504 15 6 0 -1.409856 -1.228154 -0.230139 16 6 0 1.406399 -1.230448 0.230017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726291 2.5653679 1.8218268 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 212.1803394729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.526966544 A.U. after 15 cycles Convg = 0.6036D-08 -V/T = 2.0109 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 -0.009010838 0.000862467 -0.002523741 2 1 -0.002381569 -0.000757168 -0.000105292 3 1 -0.001492356 0.000007739 -0.001495687 4 6 0.002144504 0.000101758 0.000182247 5 1 -0.000008303 -0.000010362 0.000040813 6 1 -0.002461618 0.000737002 -0.000150790 7 1 -0.001208940 -0.000050953 -0.001274454 8 6 0.009260614 0.000736321 0.002700659 9 1 0.002453277 -0.000733286 0.000158933 10 1 0.001195318 0.000044922 0.001260562 11 6 -0.002266296 -0.000001241 -0.000302873 12 1 0.000041719 0.000000080 -0.000042547 13 1 0.002394036 0.000777702 0.000113734 14 1 0.001486864 0.000004661 0.001488386 15 6 0.009254295 -0.000828914 0.002653866 16 6 -0.009400707 -0.000890731 -0.002703815 ------------------------------------------------------------------- Cartesian Forces: Max 0.009400707 RMS 0.002966617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003010232 RMS 0.001129825 Search for a saddle point. Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.00018 0.02023 0.02233 0.02237 0.02251 Eigenvalues --- 0.02284 0.02373 0.02399 0.02417 0.02581 Eigenvalues --- 0.02740 0.03323 0.03839 0.04267 0.08277 Eigenvalues --- 0.12007 0.15746 0.15918 0.15970 0.15986 Eigenvalues --- 0.15987 0.16002 0.16059 0.16061 0.16791 Eigenvalues --- 0.20204 0.20895 0.23498 0.33816 0.34595 Eigenvalues --- 0.34655 0.35681 0.36480 0.36500 0.36670 Eigenvalues --- 0.36840 0.38146 0.41171 0.44989 0.47451 Eigenvalues --- 0.47655 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.34553 0.34143 0.34047 0.33531 0.32921 R24 R7 R5 R21 R11 1 0.32626 0.28217 0.28092 0.26779 0.26714 RFO step: Lambda0=8.387381317D-03 Lambda=-7.13947975D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.02326311 RMS(Int)= 0.00004612 Iteration 2 RMS(Cart)= 0.00005112 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00003 0.00000 -0.00033 -0.00033 2.05340 R2 2.05511 -0.00014 0.00000 0.00008 0.00008 2.05520 R3 2.61728 0.00020 0.00000 -0.00022 -0.00022 2.61706 R4 5.40442 -0.00295 0.00000 0.10141 0.10138 5.50580 R5 6.06615 -0.00262 0.00000 0.08125 0.08126 6.14741 R6 5.85240 -0.00236 0.00000 0.10993 0.10994 5.96234 R7 6.06069 -0.00257 0.00000 0.08281 0.08282 6.14351 R8 5.86869 -0.00256 0.00000 0.10541 0.10541 5.97410 R9 2.06145 -0.00004 0.00000 -0.00008 -0.00008 2.06137 R10 2.61788 0.00032 0.00000 0.00012 0.00012 2.61800 R11 6.05353 -0.00263 0.00000 0.07577 0.07578 6.12931 R12 2.05367 0.00001 0.00000 -0.00035 -0.00035 2.05332 R13 5.84441 -0.00238 0.00000 0.10572 0.10573 5.95014 R14 2.05459 -0.00005 0.00000 0.00026 0.00026 2.05484 R15 2.05364 0.00001 0.00000 -0.00032 -0.00033 2.05332 R16 2.05455 -0.00005 0.00000 0.00026 0.00026 2.05481 R17 2.61721 0.00016 0.00000 -0.00042 -0.00042 2.61679 R18 2.06147 -0.00005 0.00000 -0.00012 -0.00012 2.06135 R19 2.61831 0.00015 0.00000 -0.00022 -0.00022 2.61809 R20 2.05377 -0.00003 0.00000 -0.00037 -0.00037 2.05340 R21 6.04850 -0.00262 0.00000 0.07698 0.07699 6.12548 R22 2.05509 -0.00011 0.00000 0.00015 0.00014 2.05524 R23 5.86094 -0.00261 0.00000 0.10021 0.10022 5.96116 R24 5.39253 -0.00301 0.00000 0.09585 0.09582 5.48835 A1 2.03346 -0.00009 0.00000 0.00107 0.00104 2.03450 A2 2.11096 -0.00002 0.00000 0.00104 0.00102 2.11197 A3 2.10532 -0.00003 0.00000 0.00097 0.00094 2.10626 A4 2.04888 0.00011 0.00000 -0.00034 -0.00035 2.04852 A5 2.18375 -0.00023 0.00000 0.00127 0.00126 2.18501 A6 2.04884 0.00010 0.00000 -0.00043 -0.00044 2.04840 A7 2.03425 -0.00010 0.00000 0.00082 0.00080 2.03505 A8 2.11160 -0.00005 0.00000 0.00076 0.00074 2.11234 A9 2.10529 -0.00001 0.00000 0.00086 0.00085 2.10614 A10 2.04893 0.00011 0.00000 -0.00034 -0.00035 2.04858 A11 2.18383 -0.00024 0.00000 0.00115 0.00114 2.18498 A12 2.04879 0.00010 0.00000 -0.00044 -0.00045 2.04834 A13 2.11076 -0.00004 0.00000 0.00083 0.00082 2.11158 A14 2.10508 -0.00005 0.00000 0.00064 0.00062 2.10570 A15 2.03324 -0.00007 0.00000 0.00103 0.00101 2.03425 A16 2.11125 -0.00004 0.00000 0.00080 0.00079 2.11204 A17 2.10489 -0.00001 0.00000 0.00077 0.00075 2.10565 A18 2.03408 -0.00011 0.00000 0.00071 0.00070 2.03478 D1 -0.17352 -0.00034 0.00000 0.00623 0.00624 -0.16729 D2 3.03278 0.00018 0.00000 -0.00322 -0.00320 3.02958 D3 -3.03056 0.00025 0.00000 -0.00672 -0.00672 -3.03729 D4 0.17575 0.00076 0.00000 -0.01616 -0.01617 0.15958 D5 -3.02592 -0.00021 0.00000 0.00240 0.00239 -3.02352 D6 -0.16673 -0.00090 0.00000 0.01207 0.01207 -0.15466 D7 0.18039 0.00030 0.00000 -0.00704 -0.00705 0.17334 D8 3.03958 -0.00039 0.00000 0.00262 0.00263 3.04220 D9 -0.17721 -0.00031 0.00000 0.00647 0.00648 -0.17073 D10 3.02746 0.00024 0.00000 -0.00054 -0.00053 3.02693 D11 -3.04027 0.00037 0.00000 -0.00402 -0.00403 -3.04430 D12 0.16440 0.00092 0.00000 -0.01103 -0.01104 0.15337 D13 -3.02955 -0.00016 0.00000 0.00256 0.00255 -3.02700 D14 -0.17524 -0.00083 0.00000 0.01299 0.01300 -0.16224 D15 0.17512 0.00039 0.00000 -0.00445 -0.00446 0.17066 D16 3.02943 -0.00028 0.00000 0.00598 0.00599 3.03542 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.001130 0.000300 NO Maximum Displacement 0.058943 0.001800 NO RMS Displacement 0.023267 0.001200 NO Predicted change in Energy= 2.513229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408216 1.229763 0.374129 2 1 0 1.699431 2.152215 -0.120847 3 1 0 1.183323 1.297566 1.436023 4 6 0 1.621953 -0.000003 -0.225791 5 1 0 1.941301 -0.000455 -1.268826 6 1 0 1.695477 -2.152736 -0.119259 7 1 0 1.173458 -1.296051 1.434475 8 6 0 -1.407607 1.229612 -0.374127 9 1 0 -1.700871 2.152273 0.119153 10 1 0 -1.176233 1.296673 -1.434467 11 6 0 -1.622331 0.000116 0.225665 12 1 0 -1.941751 -0.000194 1.268671 13 1 0 -1.693956 -2.152575 0.120968 14 1 0 -1.179964 -1.296846 -1.435861 15 6 0 -1.403475 -1.229680 -0.373612 16 6 0 1.403045 -1.229635 0.373690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086612 0.000000 3 H 1.087562 1.849496 0.000000 4 C 1.384888 2.156168 2.153535 0.000000 5 H 2.120594 2.451601 3.094447 1.090828 0.000000 6 H 3.430343 4.304954 3.819135 2.156621 2.452396 7 H 2.749396 3.819190 2.593637 2.153455 3.094509 8 C 2.913546 3.251005 3.161357 3.272949 3.678143 9 H 3.253069 3.408761 3.283785 3.973971 4.452656 10 H 3.155135 3.275209 3.715807 3.312419 3.380680 11 C 3.273880 3.973122 3.319644 3.275545 3.864321 12 H 3.679032 4.452171 3.387960 3.864377 4.638640 13 H 4.596496 5.486782 4.680981 3.968509 4.447274 14 H 4.044564 4.681474 4.534735 3.316144 3.383907 15 C 3.809670 4.596643 4.043918 3.269124 3.674225 16 C 2.459404 3.430645 2.750196 1.385385 2.120958 6 7 8 9 10 6 H 0.000000 7 H 1.849459 0.000000 8 C 4.597213 4.038801 0.000000 9 H 5.488636 4.677903 1.086569 0.000000 10 H 4.677063 4.524832 1.087360 1.849603 0.000000 11 C 3.970088 3.310244 1.384744 2.156221 2.153161 12 H 4.448507 3.378057 2.120499 2.452045 3.094323 13 H 3.397936 3.268180 3.430205 4.304854 3.818996 14 H 3.276302 3.711796 2.749926 3.819140 2.593523 15 C 3.243490 3.148677 2.459296 3.430579 2.749458 16 C 1.086568 1.087376 3.808792 4.597433 4.037864 11 12 13 14 15 11 C 0.000000 12 H 1.090821 0.000000 13 H 2.156426 2.451810 0.000000 14 H 2.153710 3.094530 1.849372 0.000000 15 C 1.385435 2.120960 1.086611 1.087585 0.000000 16 C 3.269113 3.674259 3.241467 3.154509 2.904309 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439906 -1.229049 -0.226908 2 1 0 1.678930 -2.151420 0.295419 3 1 0 1.325812 -1.296842 -1.306343 4 6 0 1.590021 0.000752 0.391937 5 1 0 1.800043 0.001239 1.462355 6 1 0 1.673126 2.153530 0.293687 7 1 0 1.314614 1.296770 -1.305666 8 6 0 -1.438094 -1.230286 0.226816 9 1 0 -1.678459 -2.153029 -0.294145 10 1 0 -1.317330 -1.297354 1.305366 11 6 0 -1.590366 -0.000825 -0.391856 12 1 0 -1.800463 -0.000551 -1.462253 13 1 0 -1.673429 2.151822 -0.294980 14 1 0 -1.322411 1.296163 1.306522 15 6 0 -1.435093 1.229008 0.226876 16 6 0 1.433554 1.230346 -0.226858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3669449 2.4977441 1.7878142 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 211.2078575697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524460561 A.U. after 16 cycles Convg = 0.5190D-08 -V/T = 2.0109 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 -0.008786668 0.000739525 -0.002577504 2 1 -0.002337197 -0.000736760 -0.000130965 3 1 -0.001524733 -0.000009510 -0.001475625 4 6 0.002030119 0.000118372 0.000268621 5 1 -0.000041618 -0.000004331 0.000028601 6 1 -0.002393293 0.000715035 -0.000172056 7 1 -0.001348306 -0.000023565 -0.001331042 8 6 0.008904287 0.000759620 0.002627230 9 1 0.002382862 -0.000706705 0.000162168 10 1 0.001332664 0.000026502 0.001317243 11 6 -0.001968878 0.000033255 -0.000210910 12 1 0.000023879 0.000003918 -0.000027874 13 1 0.002347764 0.000736746 0.000132371 14 1 0.001546778 0.000004885 0.001496435 15 6 0.009020233 -0.000865584 0.002572770 16 6 -0.009187893 -0.000791402 -0.002679465 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187893 RMS 0.002890555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002964030 RMS 0.001112030 Search for a saddle point. Step number 23 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 Eigenvalues --- -0.00031 0.02024 0.02233 0.02235 0.02249 Eigenvalues --- 0.02283 0.02366 0.02392 0.02414 0.02582 Eigenvalues --- 0.02744 0.03322 0.03842 0.04257 0.08280 Eigenvalues --- 0.12010 0.15797 0.15930 0.15976 0.15989 Eigenvalues --- 0.15990 0.16002 0.16061 0.16062 0.16803 Eigenvalues --- 0.20340 0.20892 0.23511 0.33872 0.34603 Eigenvalues --- 0.34676 0.35716 0.36481 0.36500 0.36669 Eigenvalues --- 0.36840 0.38148 0.41170 0.45006 0.47452 Eigenvalues --- 0.47656 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.35498 0.34734 0.34153 0.33973 0.33252 R24 R7 R5 R21 R11 1 0.32163 0.28070 0.27960 0.25975 0.25821 RFO step: Lambda0=8.202547051D-03 Lambda=-6.44209893D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.02333825 RMS(Int)= 0.00004813 Iteration 2 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 -0.00004 0.00000 -0.00036 -0.00037 2.05303 R2 2.05520 -0.00012 0.00000 0.00011 0.00011 2.05530 R3 2.61706 0.00006 0.00000 -0.00045 -0.00045 2.61661 R4 5.50580 -0.00288 0.00000 0.10202 0.10199 5.60779 R5 6.14741 -0.00253 0.00000 0.08134 0.08135 6.22876 R6 5.96234 -0.00241 0.00000 0.11261 0.11261 6.07496 R7 6.14351 -0.00251 0.00000 0.08253 0.08254 6.22605 R8 5.97410 -0.00257 0.00000 0.10716 0.10716 6.08126 R9 2.06137 -0.00004 0.00000 -0.00011 -0.00011 2.06125 R10 2.61800 0.00021 0.00000 0.00004 0.00004 2.61804 R11 6.12931 -0.00259 0.00000 0.07259 0.07260 6.20191 R12 2.05332 0.00003 0.00000 -0.00033 -0.00033 2.05298 R13 5.95014 -0.00246 0.00000 0.10632 0.10632 6.05646 R14 2.05484 -0.00006 0.00000 0.00025 0.00025 2.05510 R15 2.05332 0.00000 0.00000 -0.00034 -0.00034 2.05298 R16 2.05481 -0.00007 0.00000 0.00025 0.00025 2.05506 R17 2.61679 0.00017 0.00000 -0.00025 -0.00025 2.61654 R18 2.06135 -0.00004 0.00000 -0.00009 -0.00009 2.06126 R19 2.61809 0.00021 0.00000 0.00011 0.00011 2.61820 R20 2.05340 -0.00001 0.00000 -0.00035 -0.00035 2.05304 R21 6.12548 -0.00256 0.00000 0.07400 0.07401 6.19949 R22 2.05524 -0.00012 0.00000 0.00009 0.00009 2.05532 R23 5.96116 -0.00259 0.00000 0.10119 0.10119 6.06235 R24 5.48835 -0.00296 0.00000 0.09425 0.09423 5.58258 A1 2.03450 -0.00007 0.00000 0.00099 0.00097 2.03547 A2 2.11197 -0.00002 0.00000 0.00093 0.00091 2.11288 A3 2.10626 -0.00004 0.00000 0.00077 0.00075 2.10702 A4 2.04852 0.00009 0.00000 -0.00032 -0.00033 2.04819 A5 2.18501 -0.00020 0.00000 0.00098 0.00098 2.18599 A6 2.04840 0.00009 0.00000 -0.00036 -0.00037 2.04803 A7 2.03505 -0.00009 0.00000 0.00069 0.00067 2.03572 A8 2.11234 -0.00004 0.00000 0.00083 0.00082 2.11316 A9 2.10614 -0.00001 0.00000 0.00081 0.00080 2.10694 A10 2.04858 0.00008 0.00000 -0.00032 -0.00032 2.04826 A11 2.18498 -0.00020 0.00000 0.00104 0.00103 2.18601 A12 2.04834 0.00009 0.00000 -0.00036 -0.00037 2.04797 A13 2.11158 -0.00003 0.00000 0.00089 0.00087 2.11245 A14 2.10570 -0.00004 0.00000 0.00070 0.00069 2.10639 A15 2.03425 -0.00007 0.00000 0.00092 0.00091 2.03516 A16 2.11204 -0.00006 0.00000 0.00067 0.00066 2.11270 A17 2.10565 -0.00001 0.00000 0.00065 0.00064 2.10629 A18 2.03478 -0.00008 0.00000 0.00065 0.00064 2.03542 D1 -0.16729 -0.00032 0.00000 0.00541 0.00542 -0.16187 D2 3.02958 0.00018 0.00000 -0.00116 -0.00115 3.02843 D3 -3.03729 0.00025 0.00000 -0.00648 -0.00649 -3.04377 D4 0.15958 0.00074 0.00000 -0.01305 -0.01305 0.14653 D5 -3.02352 -0.00018 0.00000 0.00100 0.00099 -3.02253 D6 -0.15466 -0.00083 0.00000 0.00966 0.00966 -0.14500 D7 0.17334 0.00032 0.00000 -0.00557 -0.00557 0.16777 D8 3.04220 -0.00033 0.00000 0.00309 0.00310 3.04530 D9 -0.17073 -0.00027 0.00000 0.00736 0.00736 -0.16337 D10 3.02693 0.00021 0.00000 -0.00039 -0.00038 3.02655 D11 -3.04430 0.00032 0.00000 -0.00309 -0.00310 -3.04740 D12 0.15337 0.00080 0.00000 -0.01084 -0.01084 0.14252 D13 -3.02700 -0.00014 0.00000 0.00292 0.00292 -3.02409 D14 -0.16224 -0.00073 0.00000 0.01383 0.01383 -0.14841 D15 0.17066 0.00033 0.00000 -0.00482 -0.00483 0.16583 D16 3.03542 -0.00025 0.00000 0.00608 0.00608 3.04150 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.062307 0.001800 NO RMS Displacement 0.023343 0.001200 NO Predicted change in Energy= 2.472871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433475 1.229827 0.383498 2 1 0 1.718511 2.152018 -0.115123 3 1 0 1.213022 1.298437 1.446327 4 6 0 1.636732 -0.000270 -0.218836 5 1 0 1.946058 -0.001119 -1.264825 6 1 0 1.711048 -2.153286 -0.113165 7 1 0 1.204109 -1.296707 1.446004 8 6 0 -1.433148 1.230147 -0.383717 9 1 0 -1.719337 2.152548 0.113789 10 1 0 -1.209205 1.298163 -1.445723 11 6 0 -1.636651 0.000253 0.218864 12 1 0 -1.946180 -0.000376 1.264797 13 1 0 -1.710364 -2.152800 0.114438 14 1 0 -1.207715 -1.297061 -1.446555 15 6 0 -1.426626 -1.229731 -0.383313 16 6 0 1.426285 -1.229999 0.383523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086419 0.000000 3 H 1.087618 1.849931 0.000000 4 C 1.384651 2.156337 2.153820 0.000000 5 H 2.120127 2.451447 3.094598 1.090769 0.000000 6 H 3.430622 4.305311 3.820267 2.156888 2.452218 7 H 2.750436 3.820396 2.595159 2.153973 3.094775 8 C 2.967515 3.294685 3.218065 3.311386 3.702891 9 H 3.296116 3.445461 3.332250 4.001058 4.469226 10 H 3.214728 3.327325 3.772418 3.360140 3.417096 11 C 3.311288 3.999845 3.363419 3.302517 3.877776 12 H 3.702992 4.468438 3.420588 3.877941 4.642037 13 H 4.625827 5.508298 4.714992 3.993433 4.461112 14 H 4.087803 4.715046 4.578793 3.358547 3.414495 15 C 3.849364 4.626018 4.087415 3.304964 3.696153 16 C 2.459836 3.431047 2.751005 1.385409 2.120699 6 7 8 9 10 6 H 0.000000 7 H 1.849790 0.000000 8 C 4.626746 4.085094 0.000000 9 H 5.509923 4.713670 1.086389 0.000000 10 H 4.713394 4.573786 1.087490 1.849942 0.000000 11 C 3.994378 3.355278 1.384614 2.156444 2.153633 12 H 4.461963 3.411397 2.120138 2.451807 3.094553 13 H 3.428974 3.316642 3.430646 4.305357 3.820263 14 H 3.321178 3.766137 2.750858 3.820501 2.595225 15 C 3.281909 3.204941 2.459887 3.431123 2.750680 16 C 1.086392 1.087510 3.849329 4.627020 4.084550 11 12 13 14 15 11 C 0.000000 12 H 1.090772 0.000000 13 H 2.156843 2.451910 0.000000 14 H 2.154212 3.094859 1.849769 0.000000 15 C 1.385492 2.120735 1.086424 1.087630 0.000000 16 C 3.304876 3.696232 3.280630 3.208058 2.954172 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466874 -1.229836 0.223817 2 1 0 -1.695357 -2.152102 -0.302990 3 1 0 -1.364536 -1.298309 1.304442 4 6 0 -1.602768 0.000179 -0.397356 5 1 0 -1.795288 0.000887 -1.471000 6 1 0 -1.688336 2.153202 -0.300756 7 1 0 -1.355752 1.296836 1.304780 8 6 0 1.466693 -1.230087 -0.223769 9 1 0 1.696522 -2.152413 0.302286 10 1 0 1.360801 -1.298241 -1.303943 11 6 0 1.602700 -0.000110 0.397373 12 1 0 1.795427 0.000659 1.470983 13 1 0 1.687350 2.152934 0.301413 14 1 0 1.359302 1.296983 -1.305254 15 6 0 1.460061 1.229791 -0.224387 16 6 0 -1.459834 1.229990 0.224328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3616626 2.4329395 1.7547077 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 210.2622449255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521993909 A.U. after 16 cycles Convg = 0.6203D-08 -V/T = 2.0109 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 -0.008490995 0.000719935 -0.002514410 2 1 -0.002277694 -0.000696239 -0.000147879 3 1 -0.001557787 -0.000012087 -0.001462998 4 6 0.001787807 0.000121746 0.000228917 5 1 -0.000034321 -0.000007153 0.000016870 6 1 -0.002316501 0.000689264 -0.000178806 7 1 -0.001475580 -0.000005288 -0.001383812 8 6 0.008581761 0.000676822 0.002567006 9 1 0.002303705 -0.000680542 0.000176052 10 1 0.001454793 0.000005108 0.001363931 11 6 -0.001814752 0.000055371 -0.000255066 12 1 0.000043186 -0.000000184 -0.000016963 13 1 0.002290893 0.000709130 0.000154181 14 1 0.001573383 0.000015446 0.001477917 15 6 0.008840331 -0.000795787 0.002594563 16 6 -0.008908231 -0.000795544 -0.002619502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008908231 RMS 0.002810205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002914387 RMS 0.001091754 Search for a saddle point. Step number 24 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 Eigenvalues --- -0.00039 0.02026 0.02232 0.02234 0.02247 Eigenvalues --- 0.02283 0.02359 0.02385 0.02413 0.02583 Eigenvalues --- 0.02748 0.03321 0.03845 0.04247 0.08284 Eigenvalues --- 0.12012 0.15843 0.15940 0.15981 0.15992 Eigenvalues --- 0.15993 0.16002 0.16062 0.16063 0.16814 Eigenvalues --- 0.20474 0.20889 0.23523 0.33933 0.34596 Eigenvalues --- 0.34703 0.35751 0.36482 0.36500 0.36667 Eigenvalues --- 0.36839 0.38150 0.41169 0.45026 0.47453 Eigenvalues --- 0.47657 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.36405 0.35631 0.34346 0.34213 0.33385 R24 R7 R5 R21 R11 1 0.31589 0.27975 0.27829 0.25063 0.24926 RFO step: Lambda0=8.012963901D-03 Lambda=-5.95981860D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.02341135 RMS(Int)= 0.00005099 Iteration 2 RMS(Cart)= 0.00005675 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05303 -0.00003 0.00000 -0.00034 -0.00034 2.05269 R2 2.05530 -0.00012 0.00000 0.00008 0.00008 2.05538 R3 2.61661 0.00006 0.00000 -0.00035 -0.00035 2.61626 R4 5.60779 -0.00280 0.00000 0.10293 0.10290 5.71070 R5 6.22876 -0.00246 0.00000 0.08132 0.08133 6.31009 R6 6.07496 -0.00245 0.00000 0.11511 0.11511 6.19007 R7 6.22605 -0.00243 0.00000 0.08247 0.08248 6.30853 R8 6.08126 -0.00253 0.00000 0.11038 0.11039 6.19165 R9 2.06125 -0.00003 0.00000 -0.00010 -0.00010 2.06116 R10 2.61804 0.00020 0.00000 0.00022 0.00022 2.61827 R11 6.20191 -0.00252 0.00000 0.06963 0.06964 6.27155 R12 2.05298 0.00003 0.00000 -0.00033 -0.00034 2.05265 R13 6.05646 -0.00251 0.00000 0.10613 0.10613 6.16259 R14 2.05510 -0.00007 0.00000 0.00023 0.00023 2.05532 R15 2.05298 0.00001 0.00000 -0.00032 -0.00032 2.05265 R16 2.05506 -0.00008 0.00000 0.00023 0.00023 2.05528 R17 2.61654 0.00008 0.00000 -0.00035 -0.00035 2.61619 R18 2.06126 -0.00003 0.00000 -0.00010 -0.00010 2.06116 R19 2.61820 0.00013 0.00000 0.00010 0.00010 2.61830 R20 2.05304 0.00000 0.00000 -0.00036 -0.00036 2.05268 R21 6.19949 -0.00250 0.00000 0.07070 0.07071 6.27020 R22 2.05532 -0.00011 0.00000 0.00009 0.00009 2.05542 R23 6.06235 -0.00259 0.00000 0.10120 0.10120 6.16355 R24 5.58258 -0.00291 0.00000 0.09221 0.09220 5.67478 A1 2.03547 -0.00006 0.00000 0.00088 0.00086 2.03633 A2 2.11288 -0.00002 0.00000 0.00094 0.00092 2.11381 A3 2.10702 -0.00002 0.00000 0.00079 0.00077 2.10778 A4 2.04819 0.00008 0.00000 -0.00026 -0.00026 2.04793 A5 2.18599 -0.00015 0.00000 0.00087 0.00086 2.18685 A6 2.04803 0.00006 0.00000 -0.00035 -0.00036 2.04768 A7 2.03572 -0.00006 0.00000 0.00064 0.00063 2.03635 A8 2.11316 -0.00004 0.00000 0.00078 0.00077 2.11393 A9 2.10694 -0.00001 0.00000 0.00075 0.00074 2.10768 A10 2.04826 0.00007 0.00000 -0.00025 -0.00025 2.04801 A11 2.18601 -0.00016 0.00000 0.00084 0.00084 2.18684 A12 2.04797 0.00007 0.00000 -0.00036 -0.00036 2.04760 A13 2.11245 -0.00004 0.00000 0.00078 0.00077 2.11322 A14 2.10639 -0.00004 0.00000 0.00056 0.00054 2.10694 A15 2.03516 -0.00005 0.00000 0.00083 0.00082 2.03597 A16 2.11270 -0.00005 0.00000 0.00068 0.00068 2.11337 A17 2.10629 -0.00002 0.00000 0.00056 0.00055 2.10684 A18 2.03542 -0.00006 0.00000 0.00057 0.00056 2.03598 D1 -0.16187 -0.00027 0.00000 0.00578 0.00578 -0.15608 D2 3.02843 0.00017 0.00000 -0.00068 -0.00067 3.02776 D3 -3.04377 0.00022 0.00000 -0.00633 -0.00633 -3.05011 D4 0.14653 0.00066 0.00000 -0.01279 -0.01279 0.13374 D5 -3.02253 -0.00014 0.00000 0.00088 0.00087 -3.02166 D6 -0.14500 -0.00072 0.00000 0.00911 0.00911 -0.13589 D7 0.16777 0.00030 0.00000 -0.00558 -0.00559 0.16218 D8 3.04530 -0.00029 0.00000 0.00265 0.00265 3.04795 D9 -0.16337 -0.00026 0.00000 0.00662 0.00663 -0.15674 D10 3.02655 0.00018 0.00000 0.00072 0.00073 3.02728 D11 -3.04740 0.00026 0.00000 -0.00354 -0.00354 -3.05094 D12 0.14252 0.00071 0.00000 -0.00944 -0.00944 0.13309 D13 -3.02409 -0.00013 0.00000 0.00175 0.00174 -3.02234 D14 -0.14841 -0.00069 0.00000 0.01158 0.01158 -0.13683 D15 0.16583 0.00031 0.00000 -0.00415 -0.00416 0.16167 D16 3.04150 -0.00025 0.00000 0.00568 0.00568 3.04718 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.063019 0.001800 NO RMS Displacement 0.023417 0.001200 NO Predicted change in Energy= 2.426210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458876 1.229874 0.393625 2 1 0 1.737237 2.152029 -0.108429 3 1 0 1.243670 1.298942 1.457542 4 6 0 1.651056 -0.000343 -0.211669 5 1 0 1.949705 -0.001241 -1.260704 6 1 0 1.725527 -2.153799 -0.107707 7 1 0 1.235364 -1.297747 1.457423 8 6 0 -1.458658 1.230526 -0.393961 9 1 0 -1.737382 2.152905 0.107437 10 1 0 -1.242553 1.299085 -1.457678 11 6 0 -1.651197 0.000554 0.211629 12 1 0 -1.949987 -0.000069 1.260623 13 1 0 -1.725438 -2.152900 0.108663 14 1 0 -1.236061 -1.297583 -1.457181 15 6 0 -1.449227 -1.229758 -0.392753 16 6 0 1.449080 -1.230432 0.393123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086237 0.000000 3 H 1.087660 1.850305 0.000000 4 C 1.384467 2.156569 2.154151 0.000000 5 H 2.119755 2.451418 3.094805 1.090719 0.000000 6 H 3.430988 4.305843 3.821467 2.157249 2.452174 7 H 2.751453 3.821612 2.596702 2.154512 3.095064 8 C 3.021970 3.338329 3.276481 3.349417 3.726317 9 H 3.339155 3.481318 3.382116 4.027383 4.484057 10 H 3.275642 3.380404 3.831424 3.407935 3.452558 11 C 3.349165 4.026507 3.408572 3.329272 3.890278 12 H 3.726231 4.483464 3.453354 3.890392 4.643780 13 H 4.654484 5.528983 4.748715 4.017066 4.473419 14 H 4.132337 4.749679 4.624567 3.401408 3.445027 15 C 3.889118 4.655198 4.131538 3.340060 3.716898 16 C 2.460326 3.431563 2.751892 1.385527 2.120537 6 7 8 9 10 6 H 0.000000 7 H 1.850059 0.000000 8 C 4.655603 4.132499 0.000000 9 H 5.530436 4.750440 1.086218 0.000000 10 H 4.749139 4.624004 1.087609 1.850256 0.000000 11 C 4.018143 3.401443 1.384429 2.156594 2.154010 12 H 4.474404 3.445165 2.119768 2.451598 3.094741 13 H 3.457741 3.364043 3.430944 4.305822 3.821361 14 H 3.365292 3.821368 2.751604 3.821678 2.596676 15 C 3.318760 3.261104 2.460302 3.431564 2.751694 16 C 1.086214 1.087631 3.889828 4.656407 4.131441 11 12 13 14 15 11 C 0.000000 12 H 1.090717 0.000000 13 H 2.157193 2.451962 0.000000 14 H 2.154629 3.095108 1.850115 0.000000 15 C 1.385546 2.120507 1.086233 1.087680 0.000000 16 C 3.340656 3.717527 3.318046 3.261613 3.002963 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494251 -1.230485 -0.221088 2 1 0 1.711758 -2.152832 0.309834 3 1 0 1.404503 -1.299325 -1.302850 4 6 0 1.615132 -0.000431 0.402693 5 1 0 1.789457 0.000201 1.479391 6 1 0 1.702217 2.153000 0.308492 7 1 0 1.397448 1.297368 -1.303254 8 6 0 -1.495204 -1.229822 0.221024 9 1 0 -1.714007 -2.152008 -0.309606 10 1 0 -1.404604 -1.298608 1.302668 11 6 0 -1.615262 0.000314 -0.402671 12 1 0 -1.789731 0.001203 -1.479343 13 1 0 -1.699997 2.153792 -0.308691 14 1 0 -1.396890 1.298056 1.303379 15 6 0 -1.484550 1.230457 0.221347 16 6 0 1.485608 1.229825 -0.221309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3567651 2.3708969 1.7225194 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 209.3437450006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519572431 A.U. after 16 cycles Convg = 0.7407D-08 -V/T = 2.0109 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 -0.008211545 0.000645489 -0.002494099 2 1 -0.002210114 -0.000662972 -0.000164250 3 1 -0.001574257 -0.000018891 -0.001438668 4 6 0.001615416 0.000137914 0.000251686 5 1 -0.000043244 -0.000006633 0.000008809 6 1 -0.002234822 0.000664954 -0.000189894 7 1 -0.001584887 0.000011913 -0.001425332 8 6 0.008224853 0.000639593 0.002489569 9 1 0.002221177 -0.000652972 0.000182643 10 1 0.001557951 -0.000010072 0.001401247 11 6 -0.001600179 0.000088500 -0.000239666 12 1 0.000039399 -0.000000034 -0.000008616 13 1 0.002224100 0.000673303 0.000169262 14 1 0.001600623 0.000018923 0.001463167 15 6 0.008641410 -0.000777872 0.002564389 16 6 -0.008665883 -0.000751142 -0.002570245 ------------------------------------------------------------------- Cartesian Forces: Max 0.008665883 RMS 0.002729461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002867816 RMS 0.001070625 Search for a saddle point. Step number 25 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 Eigenvalues --- -0.00044 0.02026 0.02232 0.02233 0.02245 Eigenvalues --- 0.02283 0.02352 0.02379 0.02411 0.02584 Eigenvalues --- 0.02753 0.03320 0.03849 0.04237 0.08287 Eigenvalues --- 0.12013 0.15883 0.15948 0.15986 0.15994 Eigenvalues --- 0.15995 0.16002 0.16063 0.16064 0.16824 Eigenvalues --- 0.20605 0.20886 0.23533 0.33998 0.34575 Eigenvalues --- 0.34733 0.35786 0.36483 0.36500 0.36665 Eigenvalues --- 0.36837 0.38152 0.41168 0.45045 0.47454 Eigenvalues --- 0.47658 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.37337 0.36615 0.34635 0.34224 0.33500 R24 R7 R5 R21 R11 1 0.30873 0.28002 0.27877 0.23978 0.23841 RFO step: Lambda0=7.827478325D-03 Lambda=-5.81487568D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.02350251 RMS(Int)= 0.00005461 Iteration 2 RMS(Cart)= 0.00006169 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05269 -0.00002 0.00000 -0.00033 -0.00033 2.05236 R2 2.05538 -0.00012 0.00000 0.00009 0.00009 2.05546 R3 2.61626 -0.00001 0.00000 -0.00043 -0.00043 2.61583 R4 5.71070 -0.00272 0.00000 0.10416 0.10414 5.81483 R5 6.31009 -0.00237 0.00000 0.08209 0.08210 6.39219 R6 6.19007 -0.00248 0.00000 0.11773 0.11773 6.30780 R7 6.30853 -0.00234 0.00000 0.08293 0.08294 6.39147 R8 6.19165 -0.00250 0.00000 0.11384 0.11384 6.30549 R9 2.06116 -0.00002 0.00000 -0.00009 -0.00009 2.06107 R10 2.61827 0.00015 0.00000 0.00028 0.00028 2.61854 R11 6.27155 -0.00246 0.00000 0.06589 0.06590 6.33744 R12 2.05265 0.00004 0.00000 -0.00032 -0.00033 2.05232 R13 6.16259 -0.00255 0.00000 0.10507 0.10507 6.26767 R14 2.05532 -0.00007 0.00000 0.00020 0.00020 2.05553 R15 2.05265 0.00000 0.00000 -0.00031 -0.00031 2.05234 R16 2.05528 -0.00009 0.00000 0.00020 0.00020 2.05548 R17 2.61619 0.00003 0.00000 -0.00036 -0.00036 2.61583 R18 2.06116 -0.00002 0.00000 -0.00009 -0.00009 2.06107 R19 2.61830 0.00013 0.00000 0.00026 0.00026 2.61856 R20 2.05268 0.00001 0.00000 -0.00034 -0.00034 2.05234 R21 6.27020 -0.00243 0.00000 0.06677 0.06678 6.33698 R22 2.05542 -0.00010 0.00000 0.00009 0.00009 2.05550 R23 6.16355 -0.00257 0.00000 0.10123 0.10123 6.26479 R24 5.67478 -0.00287 0.00000 0.08963 0.08962 5.76440 A1 2.03633 -0.00005 0.00000 0.00079 0.00077 2.03710 A2 2.11381 -0.00002 0.00000 0.00087 0.00086 2.11466 A3 2.10778 -0.00002 0.00000 0.00072 0.00070 2.10848 A4 2.04793 0.00006 0.00000 -0.00022 -0.00022 2.04771 A5 2.18685 -0.00011 0.00000 0.00073 0.00072 2.18757 A6 2.04768 0.00004 0.00000 -0.00032 -0.00033 2.04735 A7 2.03635 -0.00005 0.00000 0.00059 0.00057 2.03692 A8 2.11393 -0.00004 0.00000 0.00080 0.00079 2.11472 A9 2.10768 -0.00001 0.00000 0.00071 0.00069 2.10837 A10 2.04801 0.00005 0.00000 -0.00021 -0.00021 2.04779 A11 2.18684 -0.00011 0.00000 0.00074 0.00073 2.18757 A12 2.04760 0.00005 0.00000 -0.00034 -0.00034 2.04726 A13 2.11322 -0.00004 0.00000 0.00073 0.00072 2.11395 A14 2.10694 -0.00003 0.00000 0.00050 0.00049 2.10742 A15 2.03597 -0.00004 0.00000 0.00073 0.00072 2.03669 A16 2.11337 -0.00006 0.00000 0.00063 0.00063 2.11400 A17 2.10684 -0.00002 0.00000 0.00047 0.00047 2.10730 A18 2.03598 -0.00004 0.00000 0.00053 0.00052 2.03650 D1 -0.15608 -0.00023 0.00000 0.00568 0.00569 -0.15039 D2 3.02776 0.00016 0.00000 0.00046 0.00047 3.02823 D3 -3.05011 0.00021 0.00000 -0.00590 -0.00590 -3.05601 D4 0.13374 0.00061 0.00000 -0.01112 -0.01112 0.12262 D5 -3.02166 -0.00010 0.00000 0.00043 0.00043 -3.02123 D6 -0.13589 -0.00064 0.00000 0.00811 0.00811 -0.12777 D7 0.16218 0.00030 0.00000 -0.00479 -0.00479 0.15739 D8 3.04795 -0.00025 0.00000 0.00289 0.00289 3.05085 D9 -0.15674 -0.00024 0.00000 0.00666 0.00667 -0.15007 D10 3.02728 0.00015 0.00000 0.00122 0.00123 3.02851 D11 -3.05094 0.00022 0.00000 -0.00352 -0.00353 -3.05446 D12 0.13309 0.00061 0.00000 -0.00896 -0.00897 0.12412 D13 -3.02234 -0.00010 0.00000 0.00141 0.00140 -3.02094 D14 -0.13683 -0.00063 0.00000 0.01063 0.01063 -0.12620 D15 0.16167 0.00029 0.00000 -0.00403 -0.00404 0.15764 D16 3.04718 -0.00024 0.00000 0.00519 0.00519 3.05237 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.064902 0.001800 NO RMS Displacement 0.023510 0.001200 NO Predicted change in Energy= 2.375733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484539 1.229915 0.403976 2 1 0 1.755806 2.152011 -0.101675 3 1 0 1.275739 1.299492 1.469182 4 6 0 1.665326 -0.000379 -0.204141 5 1 0 1.952526 -0.001402 -1.256317 6 1 0 1.738543 -2.154329 -0.102017 7 1 0 1.266286 -1.298565 1.469048 8 6 0 -1.484452 1.230882 -0.404413 9 1 0 -1.755468 2.153220 0.100911 10 1 0 -1.276897 1.300002 -1.469901 11 6 0 -1.665384 0.000822 0.204130 12 1 0 -1.952756 0.000106 1.256260 13 1 0 -1.738979 -2.153132 0.102725 14 1 0 -1.264764 -1.298043 -1.468245 15 6 0 -1.471101 -1.229798 -0.402453 16 6 0 1.471051 -1.230759 0.402913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086062 0.000000 3 H 1.087705 1.850633 0.000000 4 C 1.384237 2.156726 2.154402 0.000000 5 H 2.119369 2.451343 3.094949 1.090669 0.000000 6 H 3.431275 4.306374 3.822529 2.157612 2.452201 7 H 2.752313 3.822731 2.598074 2.155013 3.095347 8 C 3.077077 3.382219 3.336723 3.387804 3.749277 9 H 3.382600 3.517113 3.433545 4.053748 4.498186 10 H 3.337942 3.434422 3.892835 3.456851 3.488329 11 C 3.387126 4.052860 3.455011 3.355640 3.901561 12 H 3.748842 4.497568 3.486678 3.901703 4.643734 13 H 4.682609 5.548834 4.782921 4.039530 4.483764 14 H 4.177852 4.784791 4.672239 3.444897 3.475218 15 C 3.928909 4.684019 4.176776 3.374608 3.736210 16 C 2.460711 3.432030 2.752680 1.385674 2.120420 6 7 8 9 10 6 H 0.000000 7 H 1.850299 0.000000 8 C 4.683886 4.180254 0.000000 9 H 5.550159 4.787235 1.086053 0.000000 10 H 4.785016 4.675228 1.087714 1.850530 0.000000 11 C 4.040435 3.447190 1.384236 2.156754 2.154338 12 H 4.484662 3.477651 2.119423 2.451460 3.094910 13 H 3.483544 3.410094 3.431256 4.306384 3.822408 14 H 3.408761 3.877358 2.752355 3.822860 2.598073 15 C 3.353630 3.316706 2.460717 3.432063 2.752644 16 C 1.086041 1.087737 3.930198 4.685397 4.178924 11 12 13 14 15 11 C 0.000000 12 H 1.090669 0.000000 13 H 2.157595 2.452096 0.000000 14 H 2.155084 3.095392 1.850407 0.000000 15 C 1.385682 2.120373 1.086051 1.087725 0.000000 16 C 3.375431 3.737070 3.353383 3.315184 3.050390 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522070 -1.230965 -0.218157 2 1 0 1.728232 -2.153328 0.316887 3 1 0 1.446107 -1.300264 -1.300992 4 6 0 1.627466 -0.000879 0.407855 5 1 0 1.782783 -0.000194 1.487408 6 1 0 1.714366 2.153023 0.315972 7 1 0 1.438706 1.297799 -1.301497 8 6 0 -1.523924 -1.229681 0.218106 9 1 0 -1.731294 -2.151752 -0.316958 10 1 0 -1.449338 -1.299078 1.301038 11 6 0 -1.627521 0.000586 -0.407850 12 1 0 -1.783014 0.001640 -1.487378 13 1 0 -1.711400 2.154586 -0.315853 14 1 0 -1.435097 1.298957 1.301417 15 6 0 -1.508543 1.230988 0.218305 16 6 0 1.510444 1.229719 -0.218266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3522844 2.3115857 1.6912843 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 208.4534452119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.517200401 A.U. after 11 cycles Convg = 0.4449D-08 -V/T = 2.0109 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 -0.007900491 0.000592659 -0.002445499 2 1 -0.002137721 -0.000627379 -0.000176082 3 1 -0.001595894 -0.000022482 -0.001418276 4 6 0.001415063 0.000156225 0.000243298 5 1 -0.000039393 -0.000008617 0.000003828 6 1 -0.002152156 0.000640125 -0.000197799 7 1 -0.001677995 0.000025430 -0.001456480 8 6 0.007870414 0.000578852 0.002415814 9 1 0.002137851 -0.000625905 0.000191597 10 1 0.001645578 -0.000022934 0.001426601 11 6 -0.001416220 0.000120486 -0.000245946 12 1 0.000041105 -0.000001527 -0.000003665 13 1 0.002151942 0.000642462 0.000182235 14 1 0.001625749 0.000024359 0.001446900 15 6 0.008460850 -0.000740323 0.002553403 16 6 -0.008428682 -0.000731431 -0.002519929 ------------------------------------------------------------------- Cartesian Forces: Max 0.008460850 RMS 0.002648679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002824893 RMS 0.001049325 Search for a saddle point. Step number 26 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 Eigenvalues --- -0.00047 0.02027 0.02231 0.02232 0.02243 Eigenvalues --- 0.02284 0.02346 0.02374 0.02410 0.02586 Eigenvalues --- 0.02759 0.03319 0.03852 0.04228 0.08291 Eigenvalues --- 0.12014 0.15917 0.15954 0.15989 0.15995 Eigenvalues --- 0.15996 0.16002 0.16064 0.16065 0.16835 Eigenvalues --- 0.20732 0.20882 0.23543 0.34066 0.34543 Eigenvalues --- 0.34765 0.35820 0.36484 0.36500 0.36662 Eigenvalues --- 0.36836 0.38154 0.41166 0.45064 0.47454 Eigenvalues --- 0.47659 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.38306 0.37766 0.35065 0.33969 0.33420 R24 R7 R5 R21 R11 1 0.29983 0.28181 0.28082 0.22700 0.22603 RFO step: Lambda0=7.641038535D-03 Lambda=-6.04310880D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02358476 RMS(Int)= 0.00005897 Iteration 2 RMS(Cart)= 0.00006884 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05236 -0.00002 0.00000 -0.00031 -0.00032 2.05204 R2 2.05546 -0.00012 0.00000 0.00009 0.00009 2.05555 R3 2.61583 -0.00005 0.00000 -0.00048 -0.00048 2.61535 R4 5.81483 -0.00264 0.00000 0.10591 0.10588 5.92072 R5 6.39219 -0.00229 0.00000 0.08344 0.08344 6.47563 R6 6.30780 -0.00249 0.00000 0.12052 0.12052 6.42831 R7 6.39147 -0.00226 0.00000 0.08400 0.08401 6.47547 R8 6.30549 -0.00246 0.00000 0.11789 0.11790 6.42339 R9 2.06107 -0.00002 0.00000 -0.00008 -0.00008 2.06098 R10 2.61854 0.00013 0.00000 0.00038 0.00038 2.61893 R11 6.33744 -0.00240 0.00000 0.06162 0.06162 6.39906 R12 2.05232 0.00004 0.00000 -0.00032 -0.00032 2.05200 R13 6.26767 -0.00258 0.00000 0.10303 0.10303 6.37070 R14 2.05553 -0.00008 0.00000 0.00017 0.00017 2.05569 R15 2.05234 0.00001 0.00000 -0.00029 -0.00030 2.05204 R16 2.05548 -0.00010 0.00000 0.00017 0.00017 2.05565 R17 2.61583 -0.00003 0.00000 -0.00047 -0.00047 2.61536 R18 2.06107 -0.00002 0.00000 -0.00009 -0.00009 2.06098 R19 2.61856 0.00011 0.00000 0.00034 0.00034 2.61890 R20 2.05234 0.00002 0.00000 -0.00034 -0.00034 2.05200 R21 6.33698 -0.00237 0.00000 0.06215 0.06215 6.39913 R22 2.05550 -0.00009 0.00000 0.00009 0.00009 2.05559 R23 6.26479 -0.00255 0.00000 0.10041 0.10041 6.36520 R24 5.76440 -0.00282 0.00000 0.08639 0.08639 5.85079 A1 2.03710 -0.00004 0.00000 0.00070 0.00068 2.03778 A2 2.11466 -0.00002 0.00000 0.00086 0.00084 2.11550 A3 2.10848 -0.00001 0.00000 0.00069 0.00067 2.10916 A4 2.04771 0.00004 0.00000 -0.00016 -0.00017 2.04754 A5 2.18757 -0.00008 0.00000 0.00063 0.00063 2.18820 A6 2.04735 0.00002 0.00000 -0.00032 -0.00032 2.04702 A7 2.03692 -0.00003 0.00000 0.00057 0.00055 2.03748 A8 2.11472 -0.00004 0.00000 0.00080 0.00079 2.11551 A9 2.10837 0.00000 0.00000 0.00067 0.00066 2.10902 A10 2.04779 0.00003 0.00000 -0.00016 -0.00016 2.04763 A11 2.18757 -0.00008 0.00000 0.00063 0.00062 2.18820 A12 2.04726 0.00003 0.00000 -0.00033 -0.00033 2.04693 A13 2.11395 -0.00005 0.00000 0.00066 0.00065 2.11460 A14 2.10742 -0.00002 0.00000 0.00040 0.00039 2.10782 A15 2.03669 -0.00003 0.00000 0.00064 0.00063 2.03732 A16 2.11400 -0.00006 0.00000 0.00062 0.00061 2.11461 A17 2.10730 -0.00002 0.00000 0.00039 0.00038 2.10768 A18 2.03650 -0.00003 0.00000 0.00051 0.00050 2.03700 D1 -0.15039 -0.00020 0.00000 0.00605 0.00606 -0.14434 D2 3.02823 0.00014 0.00000 0.00125 0.00126 3.02949 D3 -3.05601 0.00020 0.00000 -0.00540 -0.00541 -3.06142 D4 0.12262 0.00054 0.00000 -0.01020 -0.01021 0.11241 D5 -3.02123 -0.00005 0.00000 0.00040 0.00040 -3.02083 D6 -0.12777 -0.00056 0.00000 0.00774 0.00774 -0.12003 D7 0.15739 0.00029 0.00000 -0.00440 -0.00440 0.15299 D8 3.05085 -0.00022 0.00000 0.00294 0.00294 3.05379 D9 -0.15007 -0.00022 0.00000 0.00652 0.00653 -0.14354 D10 3.02851 0.00012 0.00000 0.00184 0.00185 3.03036 D11 -3.05446 0.00018 0.00000 -0.00386 -0.00386 -3.05833 D12 0.12412 0.00052 0.00000 -0.00854 -0.00854 0.11558 D13 -3.02094 -0.00007 0.00000 0.00090 0.00090 -3.02004 D14 -0.12620 -0.00058 0.00000 0.00925 0.00926 -0.11695 D15 0.15764 0.00027 0.00000 -0.00378 -0.00378 0.15386 D16 3.05237 -0.00024 0.00000 0.00457 0.00458 3.05695 Item Value Threshold Converged? Maximum Force 0.002825 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.066199 0.001800 NO RMS Displacement 0.023594 0.001200 NO Predicted change in Energy= 2.321726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510577 1.229954 0.414832 2 1 0 1.774396 2.152086 -0.094324 3 1 0 1.309255 1.299849 1.481502 4 6 0 1.679225 -0.000253 -0.196358 5 1 0 1.954365 -0.001249 -1.251706 6 1 0 1.750033 -2.154799 -0.096600 7 1 0 1.296842 -1.299457 1.480552 8 6 0 -1.510551 1.231123 -0.415320 9 1 0 -1.773715 2.153516 0.093702 10 1 0 -1.311928 1.300575 -1.482577 11 6 0 -1.679320 0.001158 0.196340 12 1 0 -1.954594 0.000485 1.251653 13 1 0 -1.750799 -2.153374 0.097165 14 1 0 -1.293790 -1.298671 -1.479395 15 6 0 -1.492121 -1.229860 -0.412073 16 6 0 1.492139 -1.231039 0.412590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085894 0.000000 3 H 1.087751 1.850916 0.000000 4 C 1.383982 2.156857 2.154613 0.000000 5 H 2.118999 2.451280 3.095069 1.090625 0.000000 6 H 3.431538 4.306954 3.823517 2.158016 2.452305 7 H 2.753064 3.823798 2.599335 2.155498 3.095628 8 C 3.133108 3.426672 3.399112 3.426208 3.771462 9 H 3.426757 3.553089 3.487038 4.079908 4.511288 10 H 3.401718 3.489658 3.956813 3.506210 3.523737 11 C 3.425364 4.079109 3.502830 3.381425 3.911587 12 H 3.770844 4.510698 3.520494 3.911697 4.641849 13 H 4.710031 5.567822 4.817163 4.060437 4.492142 14 H 4.224513 4.820778 4.721764 3.488680 3.505090 15 C 3.968709 4.712606 4.222885 3.408210 3.754029 16 C 2.461063 3.432516 2.753437 1.385876 2.120358 6 7 8 9 10 6 H 0.000000 7 H 1.850513 0.000000 8 C 4.711418 4.228430 0.000000 9 H 5.569075 4.824385 1.085895 0.000000 10 H 4.820389 4.727153 1.087801 1.850787 0.000000 11 C 4.061333 3.492612 1.383989 2.156870 2.154582 12 H 4.493027 3.509142 2.119066 2.451348 3.095039 13 H 3.506190 3.454135 3.431498 4.306952 3.823344 14 H 3.451078 3.933530 2.753016 3.823945 2.599311 15 C 3.386237 3.371229 2.461054 3.432541 2.753462 16 C 1.085871 1.087825 3.970368 4.714096 4.226526 11 12 13 14 15 11 C 0.000000 12 H 1.090624 0.000000 13 H 2.157997 2.452241 0.000000 14 H 2.155522 3.095656 1.850653 0.000000 15 C 1.385862 2.120286 1.085871 1.087772 0.000000 16 C 3.409285 3.755083 3.386272 3.368320 3.096107 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550515 -1.231253 -0.215311 2 1 0 1.745071 -2.153686 0.323606 3 1 0 1.489427 -1.300854 -1.299112 4 6 0 1.639482 -0.001266 0.412879 5 1 0 1.775168 -0.000634 1.495030 6 1 0 1.724685 2.153220 0.323635 7 1 0 1.479450 1.298462 -1.299217 8 6 0 -1.552865 -1.229586 0.215266 9 1 0 -1.748531 -2.151677 -0.323836 10 1 0 -1.494662 -1.299329 1.299268 11 6 0 -1.639569 0.000598 -0.412870 12 1 0 -1.775390 0.001635 -1.495003 13 1 0 -1.721294 2.155189 -0.323354 14 1 0 -1.473810 1.299898 1.299035 15 6 0 -1.531846 1.231379 0.214976 16 6 0 1.534265 1.229757 -0.214948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482876 2.2549673 1.6610355 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 207.5928178005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.514882368 A.U. after 11 cycles Convg = 0.8418D-08 -V/T = 2.0109 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 -0.007567374 0.000528306 -0.002394746 2 1 -0.002060329 -0.000592557 -0.000187446 3 1 -0.001622058 -0.000026320 -0.001398717 4 6 0.001240371 0.000184460 0.000237402 5 1 -0.000037764 -0.000010075 0.000000475 6 1 -0.002069291 0.000615034 -0.000206445 7 1 -0.001756446 0.000036285 -0.001475124 8 6 0.007496070 0.000525961 0.002338779 9 1 0.002055059 -0.000597534 0.000199334 10 1 0.001717724 -0.000031792 0.001439569 11 6 -0.001232356 0.000158998 -0.000232517 12 1 0.000036753 -0.000002367 -0.000000358 13 1 0.002074526 0.000609879 0.000193395 14 1 0.001658833 0.000028612 0.001434066 15 6 0.008285211 -0.000718137 0.002531283 16 6 -0.008218928 -0.000708752 -0.002478950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008285211 RMS 0.002568087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002783581 RMS 0.001027744 Search for a saddle point. Step number 27 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 Eigenvalues --- -0.00049 0.02028 0.02230 0.02231 0.02241 Eigenvalues --- 0.02285 0.02341 0.02369 0.02409 0.02589 Eigenvalues --- 0.02766 0.03319 0.03856 0.04219 0.08294 Eigenvalues --- 0.12015 0.15945 0.15959 0.15992 0.15996 Eigenvalues --- 0.15997 0.16002 0.16065 0.16067 0.16845 Eigenvalues --- 0.20856 0.20879 0.23550 0.34136 0.34502 Eigenvalues --- 0.34797 0.35853 0.36485 0.36500 0.36660 Eigenvalues --- 0.36834 0.38156 0.41165 0.45082 0.47454 Eigenvalues --- 0.47661 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.39347 0.39027 0.35686 0.33385 0.33075 R24 R7 R5 R21 R11 1 0.28878 0.28580 0.28526 0.21183 0.21132 RFO step: Lambda0=7.436251747D-03 Lambda=-6.85817370D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.02365174 RMS(Int)= 0.00006385 Iteration 2 RMS(Cart)= 0.00007744 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05204 -0.00001 0.00000 -0.00030 -0.00030 2.05174 R2 2.05555 -0.00011 0.00000 0.00009 0.00009 2.05564 R3 2.61535 -0.00009 0.00000 -0.00059 -0.00059 2.61475 R4 5.92072 -0.00254 0.00000 0.10833 0.10830 6.02902 R5 6.47563 -0.00219 0.00000 0.08568 0.08569 6.56132 R6 6.42831 -0.00249 0.00000 0.12361 0.12362 6.55193 R7 6.47547 -0.00216 0.00000 0.08593 0.08593 6.56140 R8 6.42339 -0.00243 0.00000 0.12224 0.12225 6.54564 R9 2.06098 -0.00001 0.00000 -0.00008 -0.00008 2.06090 R10 2.61893 0.00011 0.00000 0.00047 0.00047 2.61940 R11 6.39906 -0.00233 0.00000 0.05643 0.05643 6.45549 R12 2.05200 0.00005 0.00000 -0.00032 -0.00032 2.05168 R13 6.37070 -0.00261 0.00000 0.09978 0.09978 6.47048 R14 2.05569 -0.00008 0.00000 0.00013 0.00013 2.05582 R15 2.05204 0.00000 0.00000 -0.00028 -0.00029 2.05176 R16 2.05565 -0.00011 0.00000 0.00013 0.00013 2.05578 R17 2.61536 -0.00008 0.00000 -0.00058 -0.00058 2.61478 R18 2.06098 -0.00001 0.00000 -0.00008 -0.00008 2.06090 R19 2.61890 0.00011 0.00000 0.00046 0.00046 2.61936 R20 2.05200 0.00003 0.00000 -0.00034 -0.00034 2.05166 R21 6.39913 -0.00230 0.00000 0.05665 0.05664 6.45577 R22 2.05559 -0.00008 0.00000 0.00009 0.00009 2.05568 R23 6.36520 -0.00254 0.00000 0.09848 0.09848 6.46369 R24 5.85079 -0.00278 0.00000 0.08234 0.08235 5.93314 A1 2.03778 -0.00003 0.00000 0.00063 0.00061 2.03839 A2 2.11550 -0.00003 0.00000 0.00084 0.00082 2.11632 A3 2.10916 0.00000 0.00000 0.00066 0.00065 2.10980 A4 2.04754 0.00003 0.00000 -0.00011 -0.00011 2.04742 A5 2.18820 -0.00005 0.00000 0.00055 0.00054 2.18875 A6 2.04702 0.00001 0.00000 -0.00032 -0.00032 2.04670 A7 2.03748 -0.00002 0.00000 0.00058 0.00056 2.03803 A8 2.11551 -0.00004 0.00000 0.00082 0.00080 2.11631 A9 2.10902 0.00000 0.00000 0.00066 0.00064 2.10966 A10 2.04763 0.00002 0.00000 -0.00011 -0.00011 2.04752 A11 2.18820 -0.00005 0.00000 0.00055 0.00054 2.18874 A12 2.04693 0.00002 0.00000 -0.00032 -0.00032 2.04660 A13 2.11460 -0.00005 0.00000 0.00061 0.00060 2.11521 A14 2.10782 -0.00002 0.00000 0.00033 0.00032 2.10814 A15 2.03732 -0.00003 0.00000 0.00058 0.00057 2.03789 A16 2.11461 -0.00007 0.00000 0.00058 0.00057 2.11518 A17 2.10768 -0.00002 0.00000 0.00032 0.00031 2.10799 A18 2.03700 -0.00001 0.00000 0.00052 0.00051 2.03751 D1 -0.14434 -0.00016 0.00000 0.00652 0.00652 -0.13781 D2 3.02949 0.00013 0.00000 0.00214 0.00215 3.03164 D3 -3.06142 0.00018 0.00000 -0.00495 -0.00496 -3.06638 D4 0.11241 0.00048 0.00000 -0.00933 -0.00933 0.10308 D5 -3.02083 -0.00001 0.00000 0.00041 0.00041 -3.02042 D6 -0.12003 -0.00049 0.00000 0.00752 0.00751 -0.11252 D7 0.15299 0.00028 0.00000 -0.00396 -0.00396 0.14903 D8 3.05379 -0.00020 0.00000 0.00314 0.00314 3.05693 D9 -0.14354 -0.00019 0.00000 0.00674 0.00675 -0.13680 D10 3.03036 0.00011 0.00000 0.00236 0.00237 3.03273 D11 -3.05833 0.00015 0.00000 -0.00415 -0.00415 -3.06248 D12 0.11558 0.00044 0.00000 -0.00853 -0.00854 0.10704 D13 -3.02004 -0.00004 0.00000 0.00066 0.00066 -3.01938 D14 -0.11695 -0.00053 0.00000 0.00835 0.00835 -0.10860 D15 0.15386 0.00026 0.00000 -0.00373 -0.00373 0.15013 D16 3.05695 -0.00023 0.00000 0.00396 0.00397 3.06091 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.067698 0.001800 NO RMS Displacement 0.023663 0.001200 NO Predicted change in Energy= 2.260798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537168 1.229975 0.426136 2 1 0 1.793279 2.152216 -0.086404 3 1 0 1.344286 1.299999 1.494404 4 6 0 1.692775 0.000042 -0.188345 5 1 0 1.955332 -0.000789 -1.246851 6 1 0 1.759716 -2.155187 -0.091500 7 1 0 1.326574 -1.300399 1.491818 8 6 0 -1.537167 1.231259 -0.426645 9 1 0 -1.792440 2.153774 0.085841 10 1 0 -1.347753 1.300830 -1.495638 11 6 0 -1.692856 0.001568 0.188334 12 1 0 -1.955519 0.001070 1.246814 13 1 0 -1.760639 -2.153644 0.092001 14 1 0 -1.322773 -1.299472 -1.490518 15 6 0 -1.512090 -1.229953 -0.421559 16 6 0 1.512122 -1.231247 0.422096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085733 0.000000 3 H 1.087797 1.851167 0.000000 4 C 1.383668 2.156929 2.154757 0.000000 5 H 2.118615 2.451189 3.095142 1.090583 0.000000 6 H 3.431734 4.307536 3.824393 2.158442 2.452454 7 H 2.753693 3.824807 2.600460 2.155968 3.095906 8 C 3.190419 3.472146 3.463802 3.464854 3.793182 9 H 3.472102 3.589854 3.542884 4.106150 4.523716 10 H 3.467132 3.546389 4.023360 3.556104 3.559000 11 C 3.463898 4.105351 3.551897 3.406522 3.920337 12 H 3.792438 4.523094 3.554888 3.920426 4.638225 13 H 4.736672 5.585928 4.851283 4.079587 4.498417 14 H 4.272111 4.857516 4.772862 3.532411 3.534392 15 C 4.008467 4.740976 4.269713 3.440703 3.770274 16 C 2.461353 3.432993 2.754128 1.386127 2.120342 6 7 8 9 10 6 H 0.000000 7 H 1.850721 0.000000 8 C 4.738120 4.276775 0.000000 9 H 5.587164 4.861721 1.085744 0.000000 10 H 4.855103 4.779468 1.087871 1.851037 0.000000 11 C 4.080460 3.537110 1.383683 2.156945 2.154749 12 H 4.499278 3.539207 2.118690 2.451241 3.095125 13 H 3.525135 3.495482 3.431691 4.307539 3.824195 14 H 3.491596 3.989156 2.753613 3.824970 2.600427 15 C 3.416096 3.424031 2.461344 3.433024 2.754181 16 C 1.085702 1.087894 4.010295 4.742527 4.274109 11 12 13 14 15 11 C 0.000000 12 H 1.090583 0.000000 13 H 2.158428 2.452420 0.000000 14 H 2.155971 3.095927 1.850866 0.000000 15 C 1.386105 2.120263 1.085692 1.087817 0.000000 16 C 3.441854 3.771379 3.416247 3.420435 3.139684 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.579720 -1.231344 -0.212520 2 1 0 1.762517 -2.153888 0.329987 3 1 0 1.534441 -1.301083 -1.297135 4 6 0 1.651207 -0.001621 0.417723 5 1 0 1.766771 -0.001145 1.502166 6 1 0 1.732920 2.153546 0.331400 7 1 0 1.519166 1.299332 -1.296420 8 6 0 -1.582263 -1.229530 0.212488 9 1 0 -1.766098 -2.151740 -0.330258 10 1 0 -1.540659 -1.299382 1.297317 11 6 0 -1.651280 0.000370 -0.417720 12 1 0 -1.766952 0.001223 -1.502151 13 1 0 -1.729407 2.155643 -0.331070 14 1 0 -1.512590 1.300893 1.296227 15 6 0 -1.554243 1.231655 0.211415 16 6 0 1.556841 1.229903 -0.211397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3448532 2.2009619 1.6317809 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 206.7626798836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.512626384 A.U. after 11 cycles Convg = 0.8161D-08 -V/T = 2.0109 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 -0.007204583 0.000466904 -0.002326486 2 1 -0.001975991 -0.000555696 -0.000196910 3 1 -0.001649057 -0.000028359 -0.001379418 4 6 0.001092484 0.000220850 0.000218923 5 1 -0.000034986 -0.000011658 -0.000002098 6 1 -0.001985806 0.000588189 -0.000213016 7 1 -0.001815848 0.000043420 -0.001480543 8 6 0.007110188 0.000468171 0.002259539 9 1 0.001970217 -0.000566702 0.000205703 10 1 0.001767132 -0.000036033 0.001437474 11 6 -0.001084873 0.000202756 -0.000214535 12 1 0.000034489 -0.000003767 0.000002162 13 1 0.001991475 0.000577336 0.000203271 14 1 0.001695357 0.000032783 0.001422464 15 6 0.008130041 -0.000700826 0.002509751 16 6 -0.008040240 -0.000697369 -0.002446280 ------------------------------------------------------------------- Cartesian Forces: Max 0.008130041 RMS 0.002488944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002742918 RMS 0.001005197 Search for a saddle point. Step number 28 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 Eigenvalues --- -0.00055 0.02029 0.02228 0.02231 0.02240 Eigenvalues --- 0.02286 0.02336 0.02363 0.02408 0.02591 Eigenvalues --- 0.02773 0.03318 0.03860 0.04208 0.08297 Eigenvalues --- 0.12015 0.15962 0.15968 0.15995 0.15997 Eigenvalues --- 0.15998 0.16002 0.16065 0.16067 0.16854 Eigenvalues --- 0.20876 0.20975 0.23557 0.34207 0.34452 Eigenvalues --- 0.34829 0.35885 0.36485 0.36500 0.36656 Eigenvalues --- 0.36832 0.38157 0.41164 0.45101 0.47454 Eigenvalues --- 0.47662 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R8 R4 R13 R23 1 0.40530 0.40429 0.36518 0.32402 0.32323 R7 R5 R24 R21 R11 1 0.29256 0.29238 0.27480 0.19369 0.19363 RFO step: Lambda0=7.188207471D-03 Lambda=-8.73138441D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.02372218 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00008944 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05174 -0.00001 0.00000 -0.00028 -0.00028 2.05146 R2 2.05564 -0.00011 0.00000 0.00009 0.00009 2.05572 R3 2.61475 -0.00013 0.00000 -0.00071 -0.00071 2.61404 R4 6.02902 -0.00244 0.00000 0.11144 0.11141 6.14043 R5 6.56132 -0.00209 0.00000 0.08886 0.08887 6.65019 R6 6.55193 -0.00247 0.00000 0.12730 0.12730 6.67924 R7 6.56140 -0.00206 0.00000 0.08888 0.08889 6.65029 R8 6.54564 -0.00240 0.00000 0.12701 0.12701 6.67265 R9 2.06090 -0.00001 0.00000 -0.00007 -0.00007 2.06083 R10 2.61940 0.00012 0.00000 0.00060 0.00060 2.62000 R11 6.45549 -0.00226 0.00000 0.05004 0.05004 6.50552 R12 2.05168 0.00006 0.00000 -0.00032 -0.00031 2.05137 R13 6.47048 -0.00263 0.00000 0.09505 0.09504 6.56552 R14 2.05582 -0.00007 0.00000 0.00010 0.00010 2.05592 R15 2.05176 0.00000 0.00000 -0.00026 -0.00027 2.05149 R16 2.05578 -0.00011 0.00000 0.00010 0.00010 2.05588 R17 2.61478 -0.00012 0.00000 -0.00072 -0.00072 2.61407 R18 2.06090 -0.00001 0.00000 -0.00007 -0.00007 2.06083 R19 2.61936 0.00011 0.00000 0.00059 0.00059 2.61995 R20 2.05166 0.00005 0.00000 -0.00033 -0.00033 2.05133 R21 6.45577 -0.00223 0.00000 0.05000 0.04999 6.50576 R22 2.05568 -0.00007 0.00000 0.00008 0.00009 2.05576 R23 6.46369 -0.00254 0.00000 0.09485 0.09485 6.55854 R24 5.93314 -0.00274 0.00000 0.07713 0.07714 6.01029 A1 2.03839 -0.00003 0.00000 0.00057 0.00055 2.03894 A2 2.11632 -0.00003 0.00000 0.00082 0.00080 2.11713 A3 2.10980 0.00000 0.00000 0.00066 0.00064 2.11045 A4 2.04742 0.00002 0.00000 -0.00005 -0.00006 2.04737 A5 2.18875 -0.00003 0.00000 0.00048 0.00048 2.18923 A6 2.04670 0.00000 0.00000 -0.00033 -0.00034 2.04636 A7 2.03803 -0.00001 0.00000 0.00058 0.00056 2.03859 A8 2.11631 -0.00004 0.00000 0.00080 0.00079 2.11710 A9 2.10966 0.00001 0.00000 0.00067 0.00065 2.11031 A10 2.04752 0.00001 0.00000 -0.00006 -0.00006 2.04746 A11 2.18874 -0.00003 0.00000 0.00048 0.00047 2.18922 A12 2.04660 0.00001 0.00000 -0.00032 -0.00033 2.04628 A13 2.11521 -0.00006 0.00000 0.00054 0.00053 2.11574 A14 2.10814 -0.00002 0.00000 0.00025 0.00025 2.10838 A15 2.03789 -0.00002 0.00000 0.00054 0.00053 2.03843 A16 2.11518 -0.00007 0.00000 0.00052 0.00051 2.11570 A17 2.10799 -0.00002 0.00000 0.00026 0.00025 2.10825 A18 2.03751 0.00000 0.00000 0.00054 0.00053 2.03804 D1 -0.13781 -0.00013 0.00000 0.00704 0.00705 -0.13076 D2 3.03164 0.00013 0.00000 0.00297 0.00297 3.03462 D3 -3.06638 0.00016 0.00000 -0.00458 -0.00458 -3.07097 D4 0.10308 0.00042 0.00000 -0.00866 -0.00866 0.09442 D5 -3.02042 0.00002 0.00000 0.00046 0.00046 -3.01995 D6 -0.11252 -0.00044 0.00000 0.00731 0.00730 -0.10521 D7 0.14903 0.00028 0.00000 -0.00362 -0.00362 0.14542 D8 3.05693 -0.00019 0.00000 0.00323 0.00323 3.06016 D9 -0.13680 -0.00015 0.00000 0.00701 0.00702 -0.12977 D10 3.03273 0.00010 0.00000 0.00299 0.00300 3.03573 D11 -3.06248 0.00011 0.00000 -0.00444 -0.00445 -3.06693 D12 0.10704 0.00037 0.00000 -0.00846 -0.00847 0.09858 D13 -3.01938 0.00000 0.00000 0.00045 0.00045 -3.01892 D14 -0.10860 -0.00049 0.00000 0.00743 0.00743 -0.10117 D15 0.15013 0.00025 0.00000 -0.00357 -0.00357 0.14657 D16 3.06091 -0.00023 0.00000 0.00341 0.00340 3.06432 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.069289 0.001800 NO RMS Displacement 0.023735 0.001200 NO Predicted change in Energy= 2.185995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564450 1.229942 0.438039 2 1 0 1.812788 2.152441 -0.077538 3 1 0 1.380774 1.299727 1.507990 4 6 0 1.705952 0.000593 -0.180159 5 1 0 1.955536 0.000247 -1.241761 6 1 0 1.767294 -2.155430 -0.087189 7 1 0 1.355219 -1.301652 1.502526 8 6 0 -1.564452 1.231262 -0.438549 9 1 0 -1.811931 2.154039 0.076979 10 1 0 -1.384419 1.300573 -1.509233 11 6 0 -1.706038 0.002158 0.180150 12 1 0 -1.955680 0.002158 1.241738 13 1 0 -1.768210 -2.153849 0.087688 14 1 0 -1.351297 -1.300659 -1.501235 15 6 0 -1.530754 -1.230083 -0.430601 16 6 0 1.530785 -1.231424 0.431139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085586 0.000000 3 H 1.087842 1.851393 0.000000 4 C 1.383290 2.156941 2.154840 0.000000 5 H 2.118213 2.451067 3.095178 1.090546 0.000000 6 H 3.431873 4.308122 3.825194 2.158898 2.452635 7 H 2.754248 3.825799 2.601511 2.156452 3.096197 8 C 3.249374 3.519183 3.531013 3.503833 3.814558 9 H 3.519129 3.628011 3.601528 4.132668 4.535603 10 H 3.534499 3.605213 4.092667 3.606491 3.594118 11 C 3.502863 4.131859 3.602118 3.430962 3.927971 12 H 3.813751 4.534927 3.589777 3.928020 4.633074 13 H 4.762291 5.603123 4.884726 4.096726 4.502649 14 H 4.320452 4.895125 4.825107 3.575649 3.562980 15 C 4.048030 4.769213 4.316835 3.471822 3.784958 16 C 2.461606 3.433485 2.754785 1.386446 2.120382 6 7 8 9 10 6 H 0.000000 7 H 1.850929 0.000000 8 C 4.763787 4.325263 0.000000 9 H 5.604402 4.899472 1.085603 0.000000 10 H 4.888708 4.831965 1.087924 1.851280 0.000000 11 C 4.097645 3.580488 1.383304 2.156953 2.154840 12 H 4.503529 3.567910 2.118282 2.451105 3.095167 13 H 3.539827 3.533244 3.431824 4.308123 3.824982 14 H 3.529273 4.043242 2.754153 3.825949 2.601456 15 C 3.442575 3.474326 2.461588 3.433508 2.754829 16 C 1.085536 1.087946 4.049897 4.770800 4.321396 11 12 13 14 15 11 C 0.000000 12 H 1.090546 0.000000 13 H 2.158885 2.452620 0.000000 14 H 2.156439 3.096210 1.851061 0.000000 15 C 1.386419 2.120306 1.085520 1.087862 0.000000 16 C 3.473002 3.786058 3.442702 3.470628 3.180506 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609796 -1.231243 -0.209995 2 1 0 1.780900 -2.154031 0.335608 3 1 0 1.581000 -1.300766 -1.295231 4 6 0 1.662638 -0.002082 0.422352 5 1 0 1.757788 -0.002066 1.508740 6 1 0 1.738809 2.153884 0.339578 7 1 0 1.557532 1.300638 -1.292919 8 6 0 -1.612324 -1.229425 0.209975 9 1 0 -1.784433 -2.151913 -0.335853 10 1 0 -1.587379 -1.298996 1.295385 11 6 0 -1.662715 -0.000135 -0.422351 12 1 0 -1.757925 0.000194 -1.508733 13 1 0 -1.735316 2.155929 -0.339270 14 1 0 -1.550847 1.302202 1.292768 15 6 0 -1.575371 1.231884 0.207458 16 6 0 1.577955 1.230156 -0.207451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420464 2.1494938 1.6035251 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 205.9633109756 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510447288 A.U. after 11 cycles Convg = 0.8665D-08 -V/T = 2.0109 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 -0.006814191 0.000403322 -0.002243880 2 1 -0.001884869 -0.000519631 -0.000202368 3 1 -0.001663824 -0.000028481 -0.001355492 4 6 0.000984436 0.000265613 0.000196416 5 1 -0.000035239 -0.000012436 -0.000003118 6 1 -0.001899992 0.000560457 -0.000215842 7 1 -0.001852402 0.000047990 -0.001473500 8 6 0.006710461 0.000409169 0.002174484 9 1 0.001881018 -0.000533309 0.000208105 10 1 0.001784502 -0.000035551 0.001417932 11 6 -0.000972004 0.000252080 -0.000188607 12 1 0.000033673 -0.000005157 0.000003138 13 1 0.001903676 0.000546599 0.000208637 14 1 0.001729443 0.000036606 0.001411999 15 6 0.007999250 -0.000695511 0.002485799 16 6 -0.007903938 -0.000691759 -0.002423703 ------------------------------------------------------------------- Cartesian Forces: Max 0.007999250 RMS 0.002411854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002705356 RMS 0.000981002 Search for a saddle point. Step number 29 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 Eigenvalues --- -0.00063 0.02029 0.02226 0.02231 0.02238 Eigenvalues --- 0.02286 0.02331 0.02358 0.02408 0.02594 Eigenvalues --- 0.02780 0.03317 0.03863 0.04194 0.08301 Eigenvalues --- 0.12016 0.15964 0.15983 0.15997 0.15998 Eigenvalues --- 0.15999 0.16002 0.16065 0.16068 0.16863 Eigenvalues --- 0.20873 0.21090 0.23561 0.34274 0.34401 Eigenvalues --- 0.34860 0.35917 0.36486 0.36500 0.36653 Eigenvalues --- 0.36830 0.38157 0.41162 0.45119 0.47453 Eigenvalues --- 0.47663 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R23 R13 1 0.42021 0.41943 0.37543 0.31029 0.30919 R5 R7 R24 R11 R21 1 0.30237 0.30230 0.25664 0.17183 0.17157 RFO step: Lambda0=6.871513907D-03 Lambda=-1.23302005D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02384044 RMS(Int)= 0.00007467 Iteration 2 RMS(Cart)= 0.00010793 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05146 -0.00001 0.00000 -0.00023 -0.00024 2.05122 R2 2.05572 -0.00011 0.00000 0.00009 0.00009 2.05581 R3 2.61404 -0.00016 0.00000 -0.00085 -0.00085 2.61319 R4 6.14043 -0.00231 0.00000 0.11504 0.11501 6.25544 R5 6.65019 -0.00197 0.00000 0.09294 0.09295 6.74314 R6 6.67924 -0.00243 0.00000 0.13187 0.13188 6.81111 R7 6.65029 -0.00195 0.00000 0.09284 0.09285 6.74314 R8 6.67265 -0.00235 0.00000 0.13234 0.13235 6.80499 R9 2.06083 -0.00001 0.00000 -0.00007 -0.00007 2.06077 R10 2.62000 0.00013 0.00000 0.00077 0.00077 2.62078 R11 6.50552 -0.00219 0.00000 0.04198 0.04197 6.54749 R12 2.05137 0.00007 0.00000 -0.00031 -0.00030 2.05106 R13 6.56552 -0.00264 0.00000 0.08840 0.08840 6.65392 R14 2.05592 -0.00006 0.00000 0.00007 0.00007 2.05599 R15 2.05149 -0.00001 0.00000 -0.00024 -0.00024 2.05125 R16 2.05588 -0.00012 0.00000 0.00008 0.00008 2.05596 R17 2.61407 -0.00015 0.00000 -0.00086 -0.00086 2.61321 R18 2.06083 0.00000 0.00000 -0.00007 -0.00007 2.06077 R19 2.61995 0.00013 0.00000 0.00077 0.00077 2.62072 R20 2.05133 0.00006 0.00000 -0.00030 -0.00030 2.05103 R21 6.50576 -0.00217 0.00000 0.04179 0.04178 6.54755 R22 2.05576 -0.00005 0.00000 0.00009 0.00009 2.05585 R23 6.55854 -0.00255 0.00000 0.08898 0.08898 6.64751 R24 6.01029 -0.00271 0.00000 0.07024 0.07026 6.08054 A1 2.03894 -0.00002 0.00000 0.00049 0.00047 2.03941 A2 2.11713 -0.00003 0.00000 0.00077 0.00075 2.11788 A3 2.11045 0.00001 0.00000 0.00067 0.00065 2.11110 A4 2.04737 0.00002 0.00000 0.00001 0.00000 2.04737 A5 2.18923 -0.00002 0.00000 0.00040 0.00040 2.18963 A6 2.04636 -0.00001 0.00000 -0.00034 -0.00034 2.04602 A7 2.03859 -0.00001 0.00000 0.00053 0.00051 2.03911 A8 2.11710 -0.00004 0.00000 0.00078 0.00076 2.11786 A9 2.11031 0.00002 0.00000 0.00068 0.00066 2.11097 A10 2.04746 0.00001 0.00000 -0.00001 -0.00001 2.04745 A11 2.18922 -0.00002 0.00000 0.00040 0.00039 2.18961 A12 2.04628 0.00000 0.00000 -0.00032 -0.00032 2.04596 A13 2.11574 -0.00006 0.00000 0.00044 0.00044 2.11617 A14 2.10838 -0.00002 0.00000 0.00018 0.00018 2.10856 A15 2.03843 -0.00001 0.00000 0.00051 0.00050 2.03893 A16 2.11570 -0.00007 0.00000 0.00044 0.00044 2.11613 A17 2.10825 -0.00002 0.00000 0.00021 0.00020 2.10845 A18 2.03804 0.00000 0.00000 0.00054 0.00054 2.03858 D1 -0.13076 -0.00010 0.00000 0.00733 0.00734 -0.12342 D2 3.03462 0.00013 0.00000 0.00377 0.00378 3.03840 D3 -3.07097 0.00013 0.00000 -0.00421 -0.00422 -3.07518 D4 0.09442 0.00036 0.00000 -0.00777 -0.00778 0.08664 D5 -3.01995 0.00005 0.00000 0.00044 0.00044 -3.01951 D6 -0.10521 -0.00041 0.00000 0.00678 0.00677 -0.09844 D7 0.14542 0.00028 0.00000 -0.00312 -0.00312 0.14230 D8 3.06016 -0.00018 0.00000 0.00321 0.00321 3.06337 D9 -0.12977 -0.00012 0.00000 0.00720 0.00721 -0.12256 D10 3.03573 0.00010 0.00000 0.00371 0.00372 3.03945 D11 -3.06693 0.00009 0.00000 -0.00453 -0.00453 -3.07146 D12 0.09858 0.00031 0.00000 -0.00802 -0.00803 0.09055 D13 -3.01892 0.00003 0.00000 0.00030 0.00030 -3.01862 D14 -0.10117 -0.00045 0.00000 0.00640 0.00640 -0.09477 D15 0.14657 0.00025 0.00000 -0.00320 -0.00319 0.14337 D16 3.06432 -0.00023 0.00000 0.00291 0.00291 3.06723 Item Value Threshold Converged? Maximum Force 0.002705 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.071711 0.001800 NO RMS Displacement 0.023858 0.001200 NO Predicted change in Energy= 2.088213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592481 1.229787 0.450758 2 1 0 1.833272 2.152806 -0.067198 3 1 0 1.418722 1.298696 1.522467 4 6 0 1.718770 0.001515 -0.171853 5 1 0 1.955045 0.002245 -1.236461 6 1 0 1.772353 -2.155436 -0.084258 7 1 0 1.382455 -1.303528 1.512274 8 6 0 -1.592488 1.231094 -0.451258 9 1 0 -1.832486 2.154390 0.066605 10 1 0 -1.422123 1.299507 -1.523623 11 6 0 -1.718871 0.003071 0.171845 12 1 0 -1.955166 0.004155 1.236447 13 1 0 -1.773153 -2.153870 0.084793 14 1 0 -1.378835 -1.302517 -1.511086 15 6 0 -1.547751 -1.230265 -0.438803 16 6 0 1.547789 -1.231605 0.439333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085460 0.000000 3 H 1.087888 1.851591 0.000000 4 C 1.382840 2.156876 2.154862 0.000000 5 H 2.117786 2.450901 3.095176 1.090512 0.000000 6 H 3.431957 4.308706 3.825918 2.159393 2.452862 7 H 2.754744 3.826776 2.602497 2.156972 3.096522 8 C 3.310236 3.568317 3.601048 3.543213 3.835570 9 H 3.568314 3.668199 3.663618 4.159705 4.546987 10 H 3.604286 3.667000 4.165221 3.657495 3.629134 11 C 3.542270 4.158873 3.653398 3.454780 3.934588 12 H 3.834746 4.546257 3.625019 3.934605 4.626556 13 H 4.786497 5.619329 4.916826 4.111578 4.504886 14 H 4.369223 4.933731 4.878020 3.617900 3.590623 15 C 4.087081 4.797351 4.363735 3.501242 3.798014 16 C 2.461824 3.433993 2.755406 1.386855 2.120502 6 7 8 9 10 6 H 0.000000 7 H 1.851130 0.000000 8 C 4.788050 4.373792 0.000000 9 H 5.620695 4.937914 1.085475 0.000000 10 H 4.920678 4.884477 1.087966 1.851499 0.000000 11 C 4.112589 3.622454 1.382849 2.156886 2.154859 12 H 4.505829 3.595251 2.117844 2.450936 3.095167 13 H 3.549534 3.566320 3.431905 4.308706 3.825707 14 H 3.562765 4.094561 2.754644 3.826893 2.602414 15 C 3.464785 3.521104 2.461796 3.434006 2.755424 16 C 1.085375 1.087985 4.088934 4.798973 4.368078 11 12 13 14 15 11 C 0.000000 12 H 1.090511 0.000000 13 H 2.159379 2.452857 0.000000 14 H 2.156952 3.096529 1.851248 0.000000 15 C 1.386827 2.120435 1.085360 1.087908 0.000000 16 C 3.502434 3.799104 3.464813 3.517711 3.217685 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640785 -1.230922 -0.208008 2 1 0 1.800600 -2.154208 0.339921 3 1 0 1.629041 -1.299595 -1.293663 4 6 0 1.673803 -0.002812 0.426738 5 1 0 1.748355 -0.003839 1.514698 6 1 0 1.741936 2.154090 0.348580 7 1 0 1.594147 1.302663 -1.288464 8 6 0 -1.643206 -1.229174 0.207998 9 1 0 -1.804016 -2.152203 -0.340103 10 1 0 -1.635048 -1.297820 1.293766 11 6 0 -1.673894 -0.000989 -0.426740 12 1 0 -1.748469 -0.001777 -1.514698 13 1 0 -1.738510 2.155998 -0.348329 14 1 0 -1.587883 1.304161 1.288377 15 6 0 -1.594756 1.232140 0.202877 16 6 0 1.597243 1.230512 -0.202879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399620 2.1006134 1.5763527 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 205.1968693497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758061. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508368498 A.U. after 11 cycles Convg = 0.9556D-08 -V/T = 2.0109 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 -0.006384483 0.000338853 -0.002147819 2 1 -0.001790371 -0.000486882 -0.000202714 3 1 -0.001662573 -0.000027359 -0.001325627 4 6 0.000897913 0.000317912 0.000172730 5 1 -0.000037419 -0.000012625 -0.000001870 6 1 -0.001810955 0.000533663 -0.000213980 7 1 -0.001867973 0.000052765 -0.001457917 8 6 0.006285124 0.000345793 0.002081610 9 1 0.001787647 -0.000499229 0.000207333 10 1 0.001773056 -0.000032596 0.001383608 11 6 -0.000879833 0.000306494 -0.000161423 12 1 0.000035109 -0.000006331 0.000001957 13 1 0.001812766 0.000520742 0.000207180 14 1 0.001756677 0.000041610 0.001403010 15 6 0.007896900 -0.000700170 0.002464192 16 6 -0.007811585 -0.000692639 -0.002410271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007896900 RMS 0.002336083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002676188 RMS 0.000955322 Search for a saddle point. Step number 30 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 Eigenvalues --- -0.00072 0.02029 0.02223 0.02230 0.02237 Eigenvalues --- 0.02287 0.02327 0.02352 0.02407 0.02596 Eigenvalues --- 0.02787 0.03317 0.03866 0.04178 0.08304 Eigenvalues --- 0.12015 0.15964 0.15993 0.15998 0.15999 Eigenvalues --- 0.15999 0.16002 0.16066 0.16068 0.16870 Eigenvalues --- 0.20871 0.21197 0.23563 0.34297 0.34387 Eigenvalues --- 0.34890 0.35947 0.36487 0.36500 0.36648 Eigenvalues --- 0.36827 0.38157 0.41160 0.45138 0.47452 Eigenvalues --- 0.47664 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.43828 0.43604 0.38731 0.31518 0.31493 R23 R13 R24 R11 R21 1 0.29029 0.28787 0.23279 0.14468 0.14421 RFO step: Lambda0=6.471950961D-03 Lambda=-1.83947681D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.02405684 RMS(Int)= 0.00008205 Iteration 2 RMS(Cart)= 0.00013760 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05122 -0.00002 0.00000 -0.00019 -0.00020 2.05103 R2 2.05581 -0.00011 0.00000 0.00010 0.00009 2.05591 R3 2.61319 -0.00020 0.00000 -0.00101 -0.00101 2.61218 R4 6.25544 -0.00218 0.00000 0.11891 0.11887 6.37431 R5 6.74314 -0.00185 0.00000 0.09779 0.09780 6.84093 R6 6.81111 -0.00236 0.00000 0.13722 0.13722 6.94834 R7 6.74314 -0.00183 0.00000 0.09763 0.09764 6.84078 R8 6.80499 -0.00229 0.00000 0.13823 0.13823 6.94322 R9 2.06077 -0.00001 0.00000 -0.00007 -0.00007 2.06070 R10 2.62078 0.00016 0.00000 0.00098 0.00098 2.62175 R11 6.54749 -0.00213 0.00000 0.03181 0.03180 6.57930 R12 2.05106 0.00007 0.00000 -0.00029 -0.00029 2.05077 R13 6.65392 -0.00264 0.00000 0.07924 0.07923 6.73316 R14 2.05599 -0.00004 0.00000 0.00006 0.00006 2.05605 R15 2.05125 -0.00002 0.00000 -0.00020 -0.00021 2.05104 R16 2.05596 -0.00012 0.00000 0.00008 0.00008 2.05603 R17 2.61321 -0.00018 0.00000 -0.00102 -0.00102 2.61218 R18 2.06077 -0.00001 0.00000 -0.00007 -0.00007 2.06070 R19 2.62072 0.00016 0.00000 0.00098 0.00098 2.62170 R20 2.05103 0.00007 0.00000 -0.00028 -0.00028 2.05075 R21 6.54755 -0.00210 0.00000 0.03156 0.03155 6.57910 R22 2.05585 -0.00004 0.00000 0.00008 0.00009 2.05593 R23 6.64751 -0.00256 0.00000 0.08025 0.08024 6.72775 R24 6.08054 -0.00268 0.00000 0.06108 0.06111 6.14165 A1 2.03941 -0.00002 0.00000 0.00038 0.00036 2.03977 A2 2.11788 -0.00003 0.00000 0.00072 0.00070 2.11858 A3 2.11110 0.00002 0.00000 0.00066 0.00065 2.11174 A4 2.04737 0.00002 0.00000 0.00008 0.00008 2.04745 A5 2.18963 -0.00001 0.00000 0.00029 0.00029 2.18992 A6 2.04602 -0.00001 0.00000 -0.00032 -0.00032 2.04570 A7 2.03911 -0.00001 0.00000 0.00043 0.00042 2.03952 A8 2.11786 -0.00004 0.00000 0.00075 0.00073 2.11859 A9 2.11097 0.00002 0.00000 0.00067 0.00065 2.11162 A10 2.04745 0.00001 0.00000 0.00007 0.00007 2.04752 A11 2.18961 -0.00001 0.00000 0.00028 0.00028 2.18989 A12 2.04596 0.00000 0.00000 -0.00031 -0.00031 2.04565 A13 2.11617 -0.00006 0.00000 0.00033 0.00033 2.11650 A14 2.10856 -0.00002 0.00000 0.00009 0.00009 2.10865 A15 2.03893 0.00000 0.00000 0.00047 0.00047 2.03939 A16 2.11613 -0.00007 0.00000 0.00036 0.00035 2.11649 A17 2.10845 -0.00002 0.00000 0.00012 0.00011 2.10856 A18 2.03858 0.00001 0.00000 0.00052 0.00051 2.03909 D1 -0.12342 -0.00007 0.00000 0.00739 0.00740 -0.11602 D2 3.03840 0.00014 0.00000 0.00452 0.00453 3.04293 D3 -3.07518 0.00011 0.00000 -0.00383 -0.00384 -3.07902 D4 0.08664 0.00031 0.00000 -0.00670 -0.00671 0.07993 D5 -3.01951 0.00009 0.00000 0.00047 0.00047 -3.01904 D6 -0.09844 -0.00039 0.00000 0.00593 0.00593 -0.09251 D7 0.14230 0.00029 0.00000 -0.00240 -0.00239 0.13990 D8 3.06337 -0.00019 0.00000 0.00306 0.00306 3.06643 D9 -0.12256 -0.00009 0.00000 0.00720 0.00721 -0.11536 D10 3.03945 0.00011 0.00000 0.00445 0.00446 3.04390 D11 -3.07146 0.00006 0.00000 -0.00444 -0.00444 -3.07590 D12 0.09055 0.00026 0.00000 -0.00719 -0.00719 0.08336 D13 -3.01862 0.00007 0.00000 0.00023 0.00023 -3.01839 D14 -0.09477 -0.00043 0.00000 0.00520 0.00520 -0.08957 D15 0.14337 0.00027 0.00000 -0.00253 -0.00252 0.14085 D16 3.06723 -0.00023 0.00000 0.00245 0.00245 3.06967 Item Value Threshold Converged? Maximum Force 0.002676 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.074373 0.001800 NO RMS Displacement 0.024082 0.001200 NO Predicted change in Energy= 1.959075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621234 1.229408 0.464634 2 1 0 1.855012 2.153393 -0.054595 3 1 0 1.458078 1.296369 1.538183 4 6 0 1.731119 0.002985 -0.163526 5 1 0 1.953792 0.005787 -1.231022 6 1 0 1.774418 -2.155041 -0.083526 7 1 0 1.407886 -1.306423 1.520492 8 6 0 -1.621242 1.230665 -0.465113 9 1 0 -1.854341 2.154929 0.053945 10 1 0 -1.460925 1.297111 -1.539190 11 6 0 -1.731273 0.004494 0.163513 12 1 0 -1.953965 0.007648 1.231002 13 1 0 -1.775039 -2.153520 0.084119 14 1 0 -1.404800 -1.305425 -1.519451 15 6 0 -1.562614 -1.230514 -0.445614 16 6 0 1.562675 -1.231822 0.446131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085356 0.000000 3 H 1.087939 1.851752 0.000000 4 C 1.382307 2.156726 2.154810 0.000000 5 H 2.117331 2.450704 3.095130 1.090476 0.000000 6 H 3.431972 4.309284 3.826518 2.159942 2.453181 7 H 2.755139 3.827681 2.603336 2.157533 3.096891 8 C 3.373141 3.619985 3.674196 3.582802 3.855880 9 H 3.620066 3.710941 3.729907 4.187323 4.557611 10 H 3.676901 3.732651 4.241557 3.708956 3.663711 11 C 3.581954 4.186500 3.705485 3.477803 3.940106 12 H 3.855135 4.556894 3.660219 3.940124 4.618672 13 H 4.808707 5.634360 4.946624 4.123710 4.505151 14 H 4.418015 4.973490 4.930976 3.658477 3.616989 15 C 4.125125 4.825338 4.409668 3.528423 3.809254 16 C 2.461995 3.434511 2.755951 1.387373 2.120729 6 7 8 9 10 6 H 0.000000 7 H 1.851316 0.000000 8 C 4.810314 4.422110 0.000000 9 H 5.635834 4.977333 1.085366 0.000000 10 H 4.950127 4.936610 1.088007 1.851676 0.000000 11 C 4.124862 3.662542 1.382307 2.156739 2.154796 12 H 4.506223 3.621136 2.117376 2.450756 3.095120 13 H 3.553414 3.593293 3.431912 4.309284 3.826310 14 H 3.590426 4.141553 2.755037 3.827755 2.603215 15 C 3.481615 3.563033 2.461954 3.434514 2.755927 16 C 1.085221 1.088015 4.126927 4.826995 4.413519 11 12 13 14 15 11 C 0.000000 12 H 1.090474 0.000000 13 H 2.159917 2.453162 0.000000 14 H 2.157508 3.096891 1.851426 0.000000 15 C 1.387345 2.120670 1.085211 1.087953 0.000000 16 C 3.529652 3.810389 3.481510 3.560174 3.250022 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.672701 -1.230285 -0.206962 2 1 0 1.822023 -2.154512 0.342134 3 1 0 1.678509 -1.297037 -1.292836 4 6 0 1.684600 -0.003999 0.430888 5 1 0 1.738464 -0.007064 1.520028 6 1 0 1.741736 2.153991 0.359025 7 1 0 1.628488 1.305798 -1.282655 8 6 0 -1.674947 -1.228651 0.206956 9 1 0 -1.825267 -2.152672 -0.342231 10 1 0 -1.683761 -1.295303 1.292883 11 6 0 -1.684740 -0.002344 -0.430892 12 1 0 -1.738629 -0.005235 -1.520030 13 1 0 -1.738408 2.155704 -0.358847 14 1 0 -1.622936 1.307182 1.282632 15 6 0 -1.611813 1.232475 0.197304 16 6 0 1.614162 1.230995 -0.197310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3387872 2.0545872 1.5504912 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 204.4699944920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758061. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506421394 A.U. after 12 cycles Convg = 0.4609D-08 -V/T = 2.0109 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 -0.005903461 0.000271804 -0.002043269 2 1 -0.001696211 -0.000457666 -0.000200828 3 1 -0.001656825 -0.000026807 -0.001293833 4 6 0.000813640 0.000381696 0.000151877 5 1 -0.000039700 -0.000012901 0.000000353 6 1 -0.001719082 0.000508824 -0.000208737 7 1 -0.001871206 0.000059890 -0.001437731 8 6 0.005816818 0.000279289 0.001980344 9 1 0.001692986 -0.000466211 0.000206503 10 1 0.001750319 -0.000029754 0.001343372 11 6 -0.000786507 0.000370877 -0.000135324 12 1 0.000036234 -0.000007329 -0.000000097 13 1 0.001719555 0.000498897 0.000199677 14 1 0.001779827 0.000048952 0.001395317 15 6 0.007830547 -0.000717185 0.002447521 16 6 -0.007766933 -0.000702376 -0.002405145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007830547 RMS 0.002262480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002661366 RMS 0.000929883 Search for a saddle point. Step number 31 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 Eigenvalues --- -0.00079 0.02029 0.02219 0.02230 0.02235 Eigenvalues --- 0.02287 0.02323 0.02346 0.02406 0.02599 Eigenvalues --- 0.02794 0.03316 0.03869 0.04161 0.08307 Eigenvalues --- 0.12014 0.15959 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16002 0.16066 0.16068 0.16877 Eigenvalues --- 0.20868 0.21295 0.23564 0.34241 0.34444 Eigenvalues --- 0.34919 0.35976 0.36488 0.36500 0.36644 Eigenvalues --- 0.36824 0.38155 0.41157 0.45159 0.47451 Eigenvalues --- 0.47665 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.45753 0.45401 0.40050 0.33085 0.33036 R23 R13 R24 R11 R21 1 0.26131 0.25808 0.20154 0.11095 0.11037 RFO step: Lambda0=5.987205365D-03 Lambda=-2.76712157D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02441416 RMS(Int)= 0.00009218 Iteration 2 RMS(Cart)= 0.00018025 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05103 -0.00003 0.00000 -0.00016 -0.00016 2.05087 R2 2.05591 -0.00011 0.00000 0.00011 0.00010 2.05601 R3 2.61218 -0.00024 0.00000 -0.00120 -0.00120 2.61098 R4 6.37431 -0.00203 0.00000 0.12279 0.12274 6.49706 R5 6.84093 -0.00172 0.00000 0.10329 0.10331 6.94424 R6 6.94834 -0.00228 0.00000 0.14258 0.14258 7.09092 R7 6.84078 -0.00170 0.00000 0.10305 0.10306 6.94384 R8 6.94322 -0.00222 0.00000 0.14402 0.14402 7.08725 R9 2.06070 -0.00001 0.00000 -0.00008 -0.00008 2.06062 R10 2.62175 0.00019 0.00000 0.00121 0.00121 2.62296 R11 6.57930 -0.00207 0.00000 0.01923 0.01922 6.59852 R12 2.05077 0.00008 0.00000 -0.00029 -0.00028 2.05049 R13 6.73316 -0.00264 0.00000 0.06684 0.06684 6.80000 R14 2.05605 -0.00003 0.00000 0.00004 0.00004 2.05609 R15 2.05104 -0.00003 0.00000 -0.00017 -0.00017 2.05087 R16 2.05603 -0.00012 0.00000 0.00009 0.00008 2.05612 R17 2.61218 -0.00022 0.00000 -0.00122 -0.00122 2.61097 R18 2.06070 -0.00001 0.00000 -0.00008 -0.00008 2.06062 R19 2.62170 0.00020 0.00000 0.00121 0.00121 2.62291 R20 2.05075 0.00007 0.00000 -0.00027 -0.00027 2.05048 R21 6.57910 -0.00204 0.00000 0.01896 0.01895 6.59805 R22 2.05593 -0.00003 0.00000 0.00007 0.00007 2.05601 R23 6.72775 -0.00257 0.00000 0.06803 0.06802 6.79578 R24 6.14165 -0.00266 0.00000 0.04911 0.04914 6.19079 A1 2.03977 -0.00001 0.00000 0.00028 0.00026 2.04003 A2 2.11858 -0.00002 0.00000 0.00069 0.00068 2.11926 A3 2.11174 0.00002 0.00000 0.00064 0.00063 2.11237 A4 2.04745 0.00002 0.00000 0.00016 0.00016 2.04761 A5 2.18992 -0.00001 0.00000 0.00016 0.00016 2.19007 A6 2.04570 -0.00001 0.00000 -0.00029 -0.00029 2.04541 A7 2.03952 -0.00001 0.00000 0.00033 0.00032 2.03984 A8 2.11859 -0.00003 0.00000 0.00074 0.00072 2.11931 A9 2.11162 0.00003 0.00000 0.00064 0.00063 2.11225 A10 2.04752 0.00001 0.00000 0.00016 0.00016 2.04768 A11 2.18989 -0.00001 0.00000 0.00015 0.00014 2.19004 A12 2.04565 -0.00001 0.00000 -0.00028 -0.00028 2.04537 A13 2.11650 -0.00006 0.00000 0.00022 0.00022 2.11672 A14 2.10865 -0.00003 0.00000 -0.00004 -0.00005 2.10860 A15 2.03939 0.00000 0.00000 0.00044 0.00044 2.03984 A16 2.11649 -0.00007 0.00000 0.00026 0.00026 2.11675 A17 2.10856 -0.00003 0.00000 -0.00001 -0.00002 2.10854 A18 2.03909 0.00001 0.00000 0.00049 0.00049 2.03958 D1 -0.11602 -0.00003 0.00000 0.00739 0.00740 -0.10862 D2 3.04293 0.00015 0.00000 0.00523 0.00524 3.04817 D3 -3.07902 0.00008 0.00000 -0.00355 -0.00355 -3.08258 D4 0.07993 0.00026 0.00000 -0.00571 -0.00571 0.07422 D5 -3.01904 0.00013 0.00000 0.00074 0.00075 -3.01828 D6 -0.09251 -0.00038 0.00000 0.00492 0.00491 -0.08760 D7 0.13990 0.00031 0.00000 -0.00142 -0.00141 0.13849 D8 3.06643 -0.00020 0.00000 0.00275 0.00275 3.06918 D9 -0.11536 -0.00005 0.00000 0.00715 0.00716 -0.10819 D10 3.04390 0.00012 0.00000 0.00513 0.00515 3.04905 D11 -3.07590 0.00004 0.00000 -0.00433 -0.00433 -3.08024 D12 0.08336 0.00021 0.00000 -0.00634 -0.00635 0.07701 D13 -3.01839 0.00011 0.00000 0.00039 0.00040 -3.01799 D14 -0.08957 -0.00040 0.00000 0.00396 0.00395 -0.08561 D15 0.14085 0.00028 0.00000 -0.00163 -0.00162 0.13923 D16 3.06967 -0.00023 0.00000 0.00194 0.00194 3.07161 Item Value Threshold Converged? Maximum Force 0.002661 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.076469 0.001800 NO RMS Displacement 0.024455 0.001200 NO Predicted change in Energy= 1.792234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650632 1.228681 0.479967 2 1 0 1.878232 2.154272 -0.038968 3 1 0 1.498544 1.292153 1.555407 4 6 0 1.742759 0.005195 -0.155339 5 1 0 1.951684 0.011488 -1.225555 6 1 0 1.772984 -2.154027 -0.085875 7 1 0 1.430892 -1.310708 1.526505 8 6 0 -1.650606 1.229854 -0.480410 9 1 0 -1.877701 2.155728 0.038246 10 1 0 -1.500554 1.292799 -1.556223 11 6 0 -1.743019 0.006617 0.155314 12 1 0 -1.952045 0.013248 1.225506 13 1 0 -1.773410 -2.152580 0.086531 14 1 0 -1.428453 -1.309760 -1.525622 15 6 0 -1.574762 -1.230838 -0.450406 16 6 0 1.574837 -1.232080 0.450904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085271 0.000000 3 H 1.087994 1.851876 0.000000 4 C 1.381673 2.156485 2.154659 0.000000 5 H 2.116836 2.450491 3.095026 1.090436 0.000000 6 H 3.431889 4.309840 3.826916 2.160550 2.453622 7 H 2.755363 3.828434 2.603901 2.158115 3.097298 8 C 3.438094 3.674522 3.750409 3.622208 3.875067 9 H 3.674733 3.756727 3.800864 4.215448 4.567182 10 H 3.752353 3.802683 4.321670 3.760251 3.697168 11 C 3.621561 4.214692 3.757737 3.499594 3.944319 12 H 3.874582 4.566607 3.694726 3.944411 4.609425 13 H 4.828227 5.647939 4.972873 4.132546 4.503453 14 H 4.466188 5.014362 4.982971 3.696400 3.641575 15 C 4.161489 4.852980 4.453535 3.552575 3.818383 16 C 2.462100 3.435026 2.756357 1.388012 2.121082 6 7 8 9 10 6 H 0.000000 7 H 1.851482 0.000000 8 C 4.829832 4.469652 0.000000 9 H 5.649504 5.017756 1.085274 0.000000 10 H 4.975800 4.987468 1.088050 1.851815 0.000000 11 C 4.133864 3.699894 1.381663 2.156507 2.154626 12 H 4.504736 3.645233 2.116872 2.450578 3.095014 13 H 3.550583 3.612454 3.431816 4.309841 3.826713 14 H 3.610382 4.182264 2.755261 3.828461 2.603738 15 C 3.491786 3.598404 2.462043 3.435022 2.756280 16 C 1.085072 1.088034 4.163166 4.854642 4.456636 11 12 13 14 15 11 C 0.000000 12 H 1.090434 0.000000 13 H 2.160506 2.453565 0.000000 14 H 2.158089 3.097290 1.851588 0.000000 15 C 1.387985 2.121031 1.085068 1.087991 0.000000 16 C 3.553859 3.819653 3.491539 3.596171 3.276025 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705522 -1.229191 -0.207270 2 1 0 1.845576 -2.154997 0.341439 3 1 0 1.729092 -1.292477 -1.293166 4 6 0 1.694795 -0.005816 0.434805 5 1 0 1.728104 -0.012342 1.524712 6 1 0 1.737561 2.153384 0.371542 7 1 0 1.659731 1.310437 -1.275081 8 6 0 -1.707490 -1.227727 0.207260 9 1 0 -1.848564 -2.153385 -0.341442 10 1 0 -1.733231 -1.290856 1.293172 11 6 0 -1.695031 -0.004378 -0.434813 12 1 0 -1.728454 -0.010777 -1.524716 13 1 0 -1.734415 2.154839 -0.371435 14 1 0 -1.655064 1.311646 1.275109 15 6 0 -1.625839 1.232904 0.190364 16 6 0 1.627987 1.231630 -0.190368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388031 2.0118876 1.5263073 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 203.7940254921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758353. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.504644412 A.U. after 12 cycles Convg = 0.4833D-08 -V/T = 2.0109 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 -0.005375500 0.000200644 -0.001933599 2 1 -0.001604589 -0.000429977 -0.000200551 3 1 -0.001660379 -0.000026633 -0.001266355 4 6 0.000727049 0.000464523 0.000133496 5 1 -0.000039958 -0.000014202 0.000001470 6 1 -0.001626186 0.000485169 -0.000200973 7 1 -0.001872739 0.000068880 -0.001414634 8 6 0.005305323 0.000209580 0.001873169 9 1 0.001600580 -0.000434734 0.000208289 10 1 0.001732398 -0.000027072 0.001306281 11 6 -0.000688479 0.000453901 -0.000111032 12 1 0.000035277 -0.000008878 -0.000000973 13 1 0.001624498 0.000477861 0.000188378 14 1 0.001805814 0.000058158 0.001387052 15 6 0.007818919 -0.000749834 0.002440024 16 6 -0.007782027 -0.000727385 -0.002410044 ------------------------------------------------------------------- Cartesian Forces: Max 0.007818919 RMS 0.002196440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002666474 RMS 0.000907618 Search for a saddle point. Step number 32 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 Eigenvalues --- -0.00082 0.02029 0.02214 0.02230 0.02234 Eigenvalues --- 0.02286 0.02320 0.02340 0.02406 0.02601 Eigenvalues --- 0.02800 0.03315 0.03872 0.04143 0.08309 Eigenvalues --- 0.12011 0.15947 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16002 0.16065 0.16068 0.16882 Eigenvalues --- 0.20866 0.21382 0.23563 0.34168 0.34510 Eigenvalues --- 0.34946 0.36002 0.36488 0.36500 0.36639 Eigenvalues --- 0.36821 0.38153 0.41153 0.45181 0.47449 Eigenvalues --- 0.47666 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.47575 0.47114 0.41416 0.34916 0.34840 R23 R13 R24 R11 R21 1 0.22109 0.21747 0.16099 0.06942 0.06885 RFO step: Lambda0=5.403316399D-03 Lambda=-4.09659512D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.02492691 RMS(Int)= 0.00010488 Iteration 2 RMS(Cart)= 0.00023012 RMS(Int)= 0.00001176 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05087 -0.00005 0.00000 -0.00012 -0.00013 2.05074 R2 2.05601 -0.00012 0.00000 0.00011 0.00011 2.05612 R3 2.61098 -0.00029 0.00000 -0.00143 -0.00143 2.60956 R4 6.49706 -0.00187 0.00000 0.12618 0.12613 6.62318 R5 6.94424 -0.00158 0.00000 0.10918 0.10919 7.05343 R6 7.09092 -0.00219 0.00000 0.14679 0.14680 7.23772 R7 6.94384 -0.00156 0.00000 0.10883 0.10885 7.05269 R8 7.08725 -0.00215 0.00000 0.14856 0.14857 7.23582 R9 2.06062 -0.00001 0.00000 -0.00008 -0.00008 2.06055 R10 2.62296 0.00023 0.00000 0.00147 0.00147 2.62443 R11 6.59852 -0.00201 0.00000 0.00397 0.00397 6.60248 R12 2.05049 0.00009 0.00000 -0.00027 -0.00027 2.05022 R13 6.80000 -0.00264 0.00000 0.05048 0.05048 6.85048 R14 2.05609 -0.00001 0.00000 0.00001 0.00001 2.05610 R15 2.05087 -0.00004 0.00000 -0.00013 -0.00014 2.05073 R16 2.05612 -0.00013 0.00000 0.00009 0.00008 2.05620 R17 2.61097 -0.00026 0.00000 -0.00144 -0.00144 2.60952 R18 2.06062 -0.00001 0.00000 -0.00008 -0.00008 2.06054 R19 2.62291 0.00024 0.00000 0.00147 0.00147 2.62438 R20 2.05048 0.00008 0.00000 -0.00026 -0.00026 2.05022 R21 6.59805 -0.00199 0.00000 0.00374 0.00374 6.60179 R22 2.05601 -0.00001 0.00000 0.00005 0.00005 2.05606 R23 6.79578 -0.00259 0.00000 0.05168 0.05167 6.84745 R24 6.19079 -0.00267 0.00000 0.03376 0.03380 6.22459 A1 2.04003 -0.00001 0.00000 0.00021 0.00020 2.04023 A2 2.11926 -0.00002 0.00000 0.00068 0.00066 2.11992 A3 2.11237 0.00003 0.00000 0.00062 0.00060 2.11297 A4 2.04761 0.00002 0.00000 0.00025 0.00025 2.04786 A5 2.19007 -0.00001 0.00000 0.00003 0.00003 2.19010 A6 2.04541 -0.00001 0.00000 -0.00026 -0.00026 2.04515 A7 2.03984 0.00000 0.00000 0.00027 0.00025 2.04009 A8 2.11931 -0.00003 0.00000 0.00072 0.00070 2.12001 A9 2.11225 0.00003 0.00000 0.00062 0.00060 2.11285 A10 2.04768 0.00001 0.00000 0.00025 0.00025 2.04793 A11 2.19004 -0.00001 0.00000 0.00002 0.00002 2.19005 A12 2.04537 -0.00001 0.00000 -0.00025 -0.00025 2.04512 A13 2.11672 -0.00006 0.00000 0.00010 0.00009 2.11681 A14 2.10860 -0.00005 0.00000 -0.00022 -0.00022 2.10839 A15 2.03984 0.00001 0.00000 0.00043 0.00042 2.04026 A16 2.11675 -0.00007 0.00000 0.00014 0.00014 2.11689 A17 2.10854 -0.00005 0.00000 -0.00019 -0.00019 2.10835 A18 2.03958 0.00002 0.00000 0.00047 0.00047 2.04004 D1 -0.10862 0.00001 0.00000 0.00750 0.00752 -0.10110 D2 3.04817 0.00016 0.00000 0.00592 0.00593 3.05411 D3 -3.08258 0.00004 0.00000 -0.00340 -0.00341 -3.08599 D4 0.07422 0.00019 0.00000 -0.00499 -0.00499 0.06922 D5 -3.01828 0.00018 0.00000 0.00142 0.00143 -3.01686 D6 -0.08760 -0.00037 0.00000 0.00386 0.00386 -0.08374 D7 0.13849 0.00033 0.00000 -0.00017 -0.00016 0.13833 D8 3.06918 -0.00022 0.00000 0.00227 0.00227 3.07145 D9 -0.10819 0.00000 0.00000 0.00721 0.00723 -0.10097 D10 3.04905 0.00014 0.00000 0.00578 0.00579 3.05484 D11 -3.08024 0.00001 0.00000 -0.00427 -0.00428 -3.08452 D12 0.07701 0.00015 0.00000 -0.00571 -0.00572 0.07129 D13 -3.01799 0.00017 0.00000 0.00097 0.00098 -3.01701 D14 -0.08561 -0.00038 0.00000 0.00277 0.00277 -0.08285 D15 0.13923 0.00031 0.00000 -0.00047 -0.00046 0.13877 D16 3.07161 -0.00024 0.00000 0.00133 0.00133 3.07294 Item Value Threshold Converged? Maximum Force 0.002666 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.077396 0.001800 NO RMS Displacement 0.024993 0.001200 NO Predicted change in Energy= 1.579580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680517 1.227487 0.496818 2 1 0 1.903146 2.155427 -0.019931 3 1 0 1.539500 1.285616 1.574125 4 6 0 1.753370 0.008282 -0.147518 5 1 0 1.948755 0.019773 -1.220202 6 1 0 1.767532 -2.152175 -0.092020 7 1 0 1.450496 -1.316613 1.529665 8 6 0 -1.680402 1.228540 -0.497214 9 1 0 -1.902769 2.156763 0.019134 10 1 0 -1.540418 1.286151 -1.574727 11 6 0 -1.753784 0.009576 0.147475 12 1 0 -1.949462 0.021379 1.220101 13 1 0 -1.767789 -2.150835 0.092729 14 1 0 -1.448742 -1.315763 -1.528931 15 6 0 -1.583444 -1.231214 -0.452600 16 6 0 1.583508 -1.232352 0.453076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085204 0.000000 3 H 1.088051 1.851978 0.000000 4 C 1.380918 2.156141 2.154385 0.000000 5 H 2.116290 2.450255 3.094853 1.090394 0.000000 6 H 3.431678 4.310340 3.827068 2.161217 2.454179 7 H 2.755381 3.828995 2.604131 2.158709 3.097735 8 C 3.504837 3.732122 3.829030 3.660889 3.892893 9 H 3.732516 3.806115 3.876352 4.243948 4.575688 10 H 3.830034 3.877004 4.404675 3.810369 3.728770 11 C 3.660570 4.243329 3.809111 3.519539 3.947080 12 H 3.892889 4.575416 3.727799 3.947343 4.599041 13 H 4.844292 5.659713 4.994185 4.137399 4.499781 14 H 4.512654 5.055828 5.032467 3.730271 3.663599 15 C 4.195241 4.879841 4.493865 3.572640 3.824999 16 C 2.462139 3.435542 2.756601 1.388791 2.121575 6 7 8 9 10 6 H 0.000000 7 H 1.851631 0.000000 8 C 4.845789 4.515370 0.000000 9 H 5.661308 5.058699 1.085200 0.000000 10 H 4.996302 5.035593 1.088094 1.851933 0.000000 11 C 4.138864 3.733181 1.380899 2.156172 2.154332 12 H 4.501338 3.666847 2.116318 2.450381 3.094839 13 H 3.540145 3.621887 3.431595 4.310341 3.826876 14 H 3.620596 4.214332 2.755283 3.828979 2.603931 15 C 3.493884 3.625115 2.462068 3.435533 2.756473 16 C 1.084929 1.088042 4.196684 4.881448 4.495970 11 12 13 14 15 11 C 0.000000 12 H 1.090392 0.000000 13 H 2.161150 2.454075 0.000000 14 H 2.158683 3.097716 1.851734 0.000000 15 C 1.388764 2.121529 1.084929 1.088018 0.000000 16 C 3.573975 3.826493 3.493516 3.623514 3.293909 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739106 -1.227501 -0.209209 2 1 0 1.871621 -2.155630 0.337308 3 1 0 1.780065 -1.285461 -1.294943 4 6 0 1.704080 -0.008390 0.438462 5 1 0 1.717450 -0.020088 1.528711 6 1 0 1.728776 2.152061 0.386504 7 1 0 1.686640 1.316827 -1.265510 8 6 0 -1.740667 -1.226280 0.209189 9 1 0 -1.874245 -2.154314 -0.337227 10 1 0 -1.782757 -1.284060 1.294932 11 6 0 -1.704458 -0.007223 -0.438476 12 1 0 -1.718142 -0.018818 -1.528721 13 1 0 -1.725955 2.153194 -0.386448 14 1 0 -1.682961 1.317793 1.265574 15 6 0 -1.635956 1.233408 0.181852 16 6 0 1.637812 1.232402 -0.181847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403376 1.9731720 1.5042925 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 203.1840929156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503085986 A.U. after 12 cycles Convg = 0.8647D-08 -V/T = 2.0109 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 -0.004824997 0.000123086 -0.001821290 2 1 -0.001517333 -0.000403240 -0.000202281 3 1 -0.001671121 -0.000023812 -0.001244715 4 6 0.000648611 0.000571566 0.000117547 5 1 -0.000038309 -0.000017004 0.000001248 6 1 -0.001534908 0.000462194 -0.000189417 7 1 -0.001879495 0.000077694 -0.001390226 8 6 0.004772052 0.000134415 0.001764086 9 1 0.001513479 -0.000404933 0.000211932 10 1 0.001718236 -0.000021843 0.001274507 11 6 -0.000597922 0.000561951 -0.000089500 12 1 0.000032586 -0.000011748 -0.000000482 13 1 0.001529731 0.000456503 0.000173363 14 1 0.001839361 0.000067502 0.001377348 15 6 0.007886503 -0.000800742 0.002448864 16 6 -0.007876474 -0.000771589 -0.002430984 ------------------------------------------------------------------- Cartesian Forces: Max 0.007886503 RMS 0.002146727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002697567 RMS 0.000891379 Search for a saddle point. Step number 33 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 Eigenvalues --- -0.00082 0.02029 0.02206 0.02229 0.02234 Eigenvalues --- 0.02286 0.02318 0.02333 0.02405 0.02603 Eigenvalues --- 0.02806 0.03314 0.03873 0.04120 0.08311 Eigenvalues --- 0.12006 0.15926 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16003 0.16063 0.16067 0.16886 Eigenvalues --- 0.20863 0.21457 0.23560 0.34090 0.34571 Eigenvalues --- 0.34970 0.36026 0.36489 0.36500 0.36634 Eigenvalues --- 0.36817 0.38150 0.41148 0.45204 0.47448 Eigenvalues --- 0.47666 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.49007 0.48463 0.42598 0.36867 0.36772 R23 R13 R24 D1 D9 1 0.16707 0.16338 0.10898 0.02971 0.02878 RFO step: Lambda0=4.668409740D-03 Lambda=-5.91308270D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.02556843 RMS(Int)= 0.00011919 Iteration 2 RMS(Cart)= 0.00027728 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05074 -0.00006 0.00000 -0.00008 -0.00008 2.05065 R2 2.05612 -0.00012 0.00000 0.00011 0.00011 2.05623 R3 2.60956 -0.00034 0.00000 -0.00168 -0.00167 2.60788 R4 6.62318 -0.00170 0.00000 0.12796 0.12789 6.75107 R5 7.05343 -0.00144 0.00000 0.11459 0.11461 7.16805 R6 7.23772 -0.00211 0.00000 0.14856 0.14857 7.38629 R7 7.05269 -0.00143 0.00000 0.11420 0.11422 7.16691 R8 7.23582 -0.00209 0.00000 0.15056 0.15057 7.38639 R9 2.06055 -0.00001 0.00000 -0.00007 -0.00007 2.06047 R10 2.62443 0.00029 0.00000 0.00178 0.00178 2.62621 R11 6.60248 -0.00198 0.00000 -0.01419 -0.01420 6.58829 R12 2.05022 0.00010 0.00000 -0.00025 -0.00025 2.04997 R13 6.85048 -0.00266 0.00000 0.02938 0.02938 6.87986 R14 2.05610 0.00002 0.00000 0.00000 0.00000 2.05610 R15 2.05073 -0.00005 0.00000 -0.00009 -0.00009 2.05064 R16 2.05620 -0.00014 0.00000 0.00009 0.00008 2.05628 R17 2.60952 -0.00031 0.00000 -0.00169 -0.00169 2.60783 R18 2.06054 -0.00001 0.00000 -0.00007 -0.00007 2.06047 R19 2.62438 0.00031 0.00000 0.00178 0.00178 2.62616 R20 2.05022 0.00009 0.00000 -0.00024 -0.00024 2.04998 R21 6.60179 -0.00195 0.00000 -0.01430 -0.01430 6.58748 R22 2.05606 0.00001 0.00000 0.00003 0.00003 2.05609 R23 6.84745 -0.00262 0.00000 0.03048 0.03048 6.87793 R24 6.22459 -0.00270 0.00000 0.01445 0.01448 6.23906 A1 2.04023 0.00000 0.00000 0.00016 0.00014 2.04037 A2 2.11992 -0.00003 0.00000 0.00063 0.00062 2.12054 A3 2.11297 0.00003 0.00000 0.00060 0.00059 2.11356 A4 2.04786 0.00002 0.00000 0.00034 0.00034 2.04820 A5 2.19010 -0.00001 0.00000 -0.00008 -0.00007 2.19003 A6 2.04515 -0.00002 0.00000 -0.00026 -0.00026 2.04490 A7 2.04009 0.00001 0.00000 0.00021 0.00019 2.04028 A8 2.12001 -0.00004 0.00000 0.00067 0.00065 2.12066 A9 2.11285 0.00004 0.00000 0.00061 0.00059 2.11344 A10 2.04793 0.00001 0.00000 0.00034 0.00034 2.04827 A11 2.19005 0.00000 0.00000 -0.00008 -0.00008 2.18997 A12 2.04512 -0.00002 0.00000 -0.00025 -0.00025 2.04487 A13 2.11681 -0.00005 0.00000 -0.00007 -0.00007 2.11675 A14 2.10839 -0.00006 0.00000 -0.00041 -0.00041 2.10797 A15 2.04026 0.00001 0.00000 0.00039 0.00039 2.04065 A16 2.11689 -0.00007 0.00000 -0.00002 -0.00002 2.11687 A17 2.10835 -0.00007 0.00000 -0.00038 -0.00038 2.10797 A18 2.04004 0.00003 0.00000 0.00043 0.00043 2.04048 D1 -0.10110 0.00006 0.00000 0.00762 0.00764 -0.09347 D2 3.05411 0.00019 0.00000 0.00656 0.00658 3.06068 D3 -3.08599 0.00000 0.00000 -0.00319 -0.00320 -3.08918 D4 0.06922 0.00013 0.00000 -0.00425 -0.00426 0.06496 D5 -3.01686 0.00024 0.00000 0.00253 0.00254 -3.01432 D6 -0.08374 -0.00037 0.00000 0.00275 0.00275 -0.08099 D7 0.13833 0.00037 0.00000 0.00146 0.00147 0.13980 D8 3.07145 -0.00024 0.00000 0.00168 0.00168 3.07313 D9 -0.10097 0.00005 0.00000 0.00733 0.00735 -0.09362 D10 3.05484 0.00017 0.00000 0.00639 0.00641 3.06125 D11 -3.08452 -0.00002 0.00000 -0.00408 -0.00409 -3.08861 D12 0.07129 0.00009 0.00000 -0.00502 -0.00503 0.06626 D13 -3.01701 0.00024 0.00000 0.00206 0.00206 -3.01495 D14 -0.08285 -0.00037 0.00000 0.00162 0.00162 -0.08123 D15 0.13877 0.00035 0.00000 0.00112 0.00113 0.13990 D16 3.07294 -0.00026 0.00000 0.00068 0.00068 3.07362 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.076744 0.001800 NO RMS Displacement 0.025663 0.001200 NO Predicted change in Energy= 1.305303D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710502 1.225718 0.514932 2 1 0 1.929874 2.156719 0.002404 3 1 0 1.580111 1.276577 1.594000 4 6 0 1.762555 0.012299 -0.140350 5 1 0 1.945139 0.030775 -1.215151 6 1 0 1.757522 -2.149307 -0.102358 7 1 0 1.465300 -1.324160 1.529443 8 6 0 -1.710246 1.226622 -0.515276 9 1 0 -1.929640 2.157893 -0.003269 10 1 0 -1.579747 1.277000 -1.594383 11 6 0 -1.763162 0.013422 0.140286 12 1 0 -1.946340 0.032175 1.214979 13 1 0 -1.757682 -2.148108 0.103104 14 1 0 -1.464203 -1.323454 -1.528834 15 6 0 -1.587693 -1.231567 -0.451741 16 6 0 1.587723 -1.232561 0.452197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085160 0.000000 3 H 1.088107 1.852070 0.000000 4 C 1.380032 2.155670 2.153986 0.000000 5 H 2.115687 2.449961 3.094608 1.090356 0.000000 6 H 3.431333 4.310747 3.826981 2.161945 2.454845 7 H 2.755219 3.829386 2.604070 2.159326 3.098208 8 C 3.572513 3.792565 3.908707 3.698040 3.909184 9 H 3.793168 3.859519 3.955546 4.272549 4.583362 10 H 3.908655 3.954880 4.488930 3.858065 3.757887 11 C 3.698157 4.272148 3.858280 3.536869 3.948292 12 H 3.909873 4.583564 3.758729 3.948825 4.587935 13 H 4.855986 5.669193 5.009201 4.137475 4.494019 14 H 4.555656 5.096670 5.077410 3.758203 3.681840 15 C 4.225020 4.905100 4.528888 3.587245 3.828473 16 C 2.462143 3.436074 2.756728 1.389732 2.122219 6 7 8 9 10 6 H 0.000000 7 H 1.851765 0.000000 8 C 4.857243 4.557571 0.000000 9 H 5.670710 5.098972 1.085150 0.000000 10 H 5.010298 5.079039 1.088136 1.852037 0.000000 11 C 4.139020 3.760565 1.380005 2.155709 2.153914 12 H 4.495868 3.684809 2.115709 2.450119 3.094591 13 H 3.521203 3.619523 3.431245 4.310746 3.826812 14 H 3.618892 4.234978 2.755127 3.829328 2.603845 15 C 3.486370 3.640663 2.462061 3.436058 2.756556 16 C 1.084797 1.088043 4.226131 4.906574 4.529818 11 12 13 14 15 11 C 0.000000 12 H 1.090354 0.000000 13 H 2.161857 2.454688 0.000000 14 H 2.159299 3.098176 1.851865 0.000000 15 C 1.389705 2.122175 1.084803 1.088036 0.000000 16 C 3.588620 3.830273 3.485946 3.639642 3.301571 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773007 -1.225109 -0.212866 2 1 0 1.900339 -2.156275 0.329616 3 1 0 1.830374 -1.275803 -1.298277 4 6 0 1.712077 -0.011775 0.441807 5 1 0 1.706821 -0.030444 1.531991 6 1 0 1.714812 2.149837 0.403905 7 1 0 1.707545 1.324992 -1.253989 8 6 0 -1.774052 -1.224200 0.212830 9 1 0 -1.902487 -2.155306 -0.329478 10 1 0 -1.831373 -1.274743 1.298279 11 6 0 -1.712631 -0.010915 -0.441831 12 1 0 -1.707999 -0.029475 -1.532018 13 1 0 -1.712485 2.150608 -0.403872 14 1 0 -1.704881 1.325651 1.254076 15 6 0 -1.641079 1.233925 0.171793 16 6 0 1.642567 1.233233 -0.171771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3437433 1.9393731 1.4851210 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 202.6601447030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.501811727 A.U. after 12 cycles Convg = 0.7836D-08 -V/T = 2.0108 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 -0.004276214 0.000035091 -0.001712230 2 1 -0.001437119 -0.000379703 -0.000202331 3 1 -0.001677034 -0.000016230 -0.001225862 4 6 0.000582942 0.000706147 0.000109172 5 1 -0.000036426 -0.000021048 0.000001404 6 1 -0.001447764 0.000441901 -0.000172031 7 1 -0.001892532 0.000085430 -0.001369577 8 6 0.004240954 0.000048026 0.001658857 9 1 0.001433538 -0.000377796 0.000214138 10 1 0.001697974 -0.000012582 0.001245380 11 6 -0.000521124 0.000698980 -0.000076312 12 1 0.000029934 -0.000015815 -0.000000386 13 1 0.001439248 0.000438244 0.000152131 14 1 0.001879794 0.000076072 0.001369990 15 6 0.008055481 -0.000871251 0.002482132 16 6 -0.008071651 -0.000835465 -0.002474475 ------------------------------------------------------------------- Cartesian Forces: Max 0.008071651 RMS 0.002121780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002762957 RMS 0.000883485 Search for a saddle point. Step number 34 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 Eigenvalues --- -0.00083 0.02029 0.02192 0.02228 0.02233 Eigenvalues --- 0.02284 0.02315 0.02326 0.02405 0.02605 Eigenvalues --- 0.02811 0.03313 0.03874 0.04089 0.08313 Eigenvalues --- 0.11999 0.15894 0.15990 0.15995 0.15999 Eigenvalues --- 0.15999 0.16004 0.16060 0.16067 0.16888 Eigenvalues --- 0.20861 0.21517 0.23555 0.34016 0.34623 Eigenvalues --- 0.34991 0.36045 0.36489 0.36500 0.36629 Eigenvalues --- 0.36814 0.38146 0.41142 0.45229 0.47445 Eigenvalues --- 0.47665 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.49693 0.49077 0.43166 0.38593 0.38493 R23 R13 R24 R11 R21 1 0.09657 0.09312 0.04329 -0.04172 -0.04159 RFO step: Lambda0=3.702278613D-03 Lambda=-8.24234847D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.02639798 RMS(Int)= 0.00013664 Iteration 2 RMS(Cart)= 0.00031625 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05065 -0.00008 0.00000 -0.00001 -0.00002 2.05063 R2 2.05623 -0.00013 0.00000 0.00011 0.00011 2.05633 R3 2.60788 -0.00039 0.00000 -0.00192 -0.00192 2.60596 R4 6.75107 -0.00154 0.00000 0.12621 0.12613 6.87720 R5 7.16805 -0.00131 0.00000 0.11788 0.11790 7.28595 R6 7.38629 -0.00203 0.00000 0.14631 0.14632 7.53261 R7 7.16691 -0.00129 0.00000 0.11750 0.11752 7.28443 R8 7.38639 -0.00203 0.00000 0.14847 0.14848 7.53487 R9 2.06047 -0.00001 0.00000 -0.00006 -0.00006 2.06042 R10 2.62621 0.00037 0.00000 0.00213 0.00213 2.62834 R11 6.58829 -0.00195 0.00000 -0.03530 -0.03531 6.55298 R12 2.04997 0.00012 0.00000 -0.00021 -0.00021 2.04976 R13 6.87986 -0.00269 0.00000 0.00286 0.00286 6.88271 R14 2.05610 0.00005 0.00000 0.00001 0.00001 2.05611 R15 2.05064 -0.00007 0.00000 -0.00003 -0.00004 2.05060 R16 2.05628 -0.00015 0.00000 0.00009 0.00008 2.05636 R17 2.60783 -0.00036 0.00000 -0.00194 -0.00194 2.60590 R18 2.06047 -0.00001 0.00000 -0.00006 -0.00006 2.06041 R19 2.62616 0.00040 0.00000 0.00213 0.00213 2.62829 R20 2.04998 0.00010 0.00000 -0.00020 -0.00020 2.04978 R21 6.58748 -0.00193 0.00000 -0.03520 -0.03520 6.55228 R22 2.05609 0.00004 0.00000 0.00003 0.00004 2.05612 R23 6.87793 -0.00267 0.00000 0.00376 0.00376 6.88169 R24 6.23906 -0.00276 0.00000 -0.00939 -0.00937 6.22969 A1 2.04037 0.00001 0.00000 0.00007 0.00006 2.04043 A2 2.12054 -0.00003 0.00000 0.00055 0.00053 2.12107 A3 2.11356 0.00004 0.00000 0.00060 0.00059 2.11415 A4 2.04820 0.00002 0.00000 0.00043 0.00043 2.04863 A5 2.19003 0.00000 0.00000 -0.00017 -0.00016 2.18986 A6 2.04490 -0.00003 0.00000 -0.00026 -0.00026 2.04463 A7 2.04028 0.00001 0.00000 0.00011 0.00010 2.04038 A8 2.12066 -0.00005 0.00000 0.00059 0.00057 2.12123 A9 2.11344 0.00005 0.00000 0.00060 0.00059 2.11402 A10 2.04827 0.00001 0.00000 0.00044 0.00044 2.04871 A11 2.18997 0.00001 0.00000 -0.00017 -0.00017 2.18980 A12 2.04487 -0.00002 0.00000 -0.00026 -0.00026 2.04460 A13 2.11675 -0.00005 0.00000 -0.00026 -0.00026 2.11648 A14 2.10797 -0.00008 0.00000 -0.00063 -0.00063 2.10734 A15 2.04065 0.00001 0.00000 0.00031 0.00031 2.04096 A16 2.11687 -0.00007 0.00000 -0.00020 -0.00020 2.11666 A17 2.10797 -0.00008 0.00000 -0.00060 -0.00060 2.10737 A18 2.04048 0.00003 0.00000 0.00034 0.00034 2.04081 D1 -0.09347 0.00012 0.00000 0.00744 0.00746 -0.08600 D2 3.06068 0.00022 0.00000 0.00697 0.00699 3.06768 D3 -3.08918 -0.00004 0.00000 -0.00269 -0.00270 -3.09188 D4 0.06496 0.00006 0.00000 -0.00316 -0.00317 0.06180 D5 -3.01432 0.00032 0.00000 0.00406 0.00406 -3.01026 D6 -0.08099 -0.00038 0.00000 0.00143 0.00143 -0.07956 D7 0.13980 0.00042 0.00000 0.00358 0.00359 0.14339 D8 3.07313 -0.00028 0.00000 0.00096 0.00096 3.07409 D9 -0.09362 0.00011 0.00000 0.00719 0.00721 -0.08641 D10 3.06125 0.00020 0.00000 0.00686 0.00689 3.06814 D11 -3.08861 -0.00005 0.00000 -0.00356 -0.00358 -3.09219 D12 0.06626 0.00004 0.00000 -0.00389 -0.00390 0.06236 D13 -3.01495 0.00031 0.00000 0.00360 0.00359 -3.01135 D14 -0.08123 -0.00036 0.00000 0.00028 0.00028 -0.08095 D15 0.13990 0.00040 0.00000 0.00326 0.00327 0.14317 D16 3.07362 -0.00028 0.00000 -0.00005 -0.00005 3.07357 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.073787 0.001800 NO RMS Displacement 0.026521 0.001200 NO Predicted change in Energy= 9.468705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739694 1.223246 0.533981 2 1 0 1.958147 2.157975 0.027911 3 1 0 1.619157 1.264796 1.614650 4 6 0 1.769723 0.017300 -0.134210 5 1 0 1.940835 0.044660 -1.210677 6 1 0 1.742508 -2.145210 -0.117376 7 1 0 1.473742 -1.333360 1.525200 8 6 0 -1.739249 1.223972 -0.534270 9 1 0 -1.958011 2.158954 -0.028842 10 1 0 -1.617355 1.265113 -1.614819 11 6 0 -1.770583 0.018208 0.134119 12 1 0 -1.942712 0.045792 1.210416 13 1 0 -1.742674 -2.144181 0.118145 14 1 0 -1.473200 -1.332835 -1.524684 15 6 0 -1.586407 -1.231785 -0.447263 16 6 0 1.586397 -1.232601 0.447703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085149 0.000000 3 H 1.088164 1.852140 0.000000 4 C 1.379016 2.155058 2.153468 0.000000 5 H 2.115030 2.449591 3.094298 1.090325 0.000000 6 H 3.430855 4.311033 3.826652 2.162747 2.455641 7 H 2.754900 3.829613 2.603759 2.159984 3.098732 8 C 3.639258 3.854757 3.987281 3.732156 3.923177 9 H 3.855559 3.916569 4.036919 4.300440 4.589986 10 H 3.986085 4.034846 4.572142 3.901479 3.783326 11 C 3.732833 4.300385 3.903369 3.550460 3.947632 12 H 3.924802 4.590897 3.786328 3.948545 4.576421 13 H 4.862034 5.675629 5.016230 4.131903 4.486094 14 H 4.592857 5.135216 5.115249 3.777940 3.694825 15 C 4.248878 4.927487 4.556319 3.594695 3.827996 16 C 2.462139 3.436631 2.756779 1.390858 2.123028 6 7 8 9 10 6 H 0.000000 7 H 1.851862 0.000000 8 C 4.862902 4.593982 0.000000 9 H 5.676927 5.136947 1.085129 0.000000 10 H 5.016106 5.115336 1.088180 1.852112 0.000000 11 C 4.133453 3.779879 1.378981 2.155104 2.153377 12 H 4.488248 3.697743 2.115049 2.449785 3.094277 13 H 3.493132 3.603133 3.430760 4.311026 3.826507 14 H 3.602950 4.241021 2.754807 3.829513 2.603505 15 C 3.467686 3.642175 2.462046 3.436608 2.756564 16 C 1.084684 1.088045 4.249581 4.928749 4.555941 11 12 13 14 15 11 C 0.000000 12 H 1.090323 0.000000 13 H 2.162629 2.455414 0.000000 14 H 2.159950 3.098682 1.851968 0.000000 15 C 1.390831 2.122984 1.084699 1.088054 0.000000 16 C 3.596133 3.830226 3.467319 3.641633 3.296612 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.806263 -1.221883 -0.218393 2 1 0 1.931510 -2.156758 0.318141 3 1 0 1.878559 -1.263258 -1.303363 4 6 0 1.718201 -0.016028 0.444815 5 1 0 1.696401 -0.043583 1.534574 6 1 0 1.695193 2.146495 0.423839 7 1 0 1.720593 1.334945 -1.240533 8 6 0 -1.806697 -1.221346 0.218329 9 1 0 -1.933056 -2.156181 -0.317974 10 1 0 -1.877667 -1.262662 1.303407 11 6 0 -1.718986 -0.015492 -0.444855 12 1 0 -1.698238 -0.042881 -1.534637 13 1 0 -1.693535 2.146885 -0.423799 14 1 0 -1.718886 1.335239 1.240645 15 6 0 -1.639972 1.234360 0.160155 16 6 0 1.641046 1.234015 -0.160103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3494343 1.9118846 1.4697750 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 202.2507297912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.500910152 A.U. after 13 cycles Convg = 0.6687D-08 -V/T = 2.0108 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 -0.003735587 -0.000073071 -0.001619401 2 1 -0.001367384 -0.000361814 -0.000198258 3 1 -0.001676007 -0.000004660 -0.001208389 4 6 0.000518573 0.000880785 0.000116680 5 1 -0.000035438 -0.000026158 0.000003457 6 1 -0.001366387 0.000427612 -0.000148622 7 1 -0.001911045 0.000093542 -0.001359940 8 6 0.003718432 -0.000059172 0.001566672 9 1 0.001362250 -0.000354781 0.000213620 10 1 0.001671550 -0.000000313 0.001219087 11 6 -0.000444030 0.000878019 -0.000077996 12 1 0.000027750 -0.000020562 -0.000002175 13 1 0.001356354 0.000427189 0.000122751 14 1 0.001925377 0.000084833 0.001372161 15 6 0.008346790 -0.000968152 0.002541333 16 6 -0.008391199 -0.000923298 -0.002540980 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391199 RMS 0.002128780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002874846 RMS 0.000886810 Search for a saddle point. Step number 35 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 Eigenvalues --- -0.00088 0.02028 0.02171 0.02228 0.02233 Eigenvalues --- 0.02281 0.02311 0.02322 0.02405 0.02607 Eigenvalues --- 0.02814 0.03311 0.03872 0.04048 0.08315 Eigenvalues --- 0.11987 0.15851 0.15983 0.15991 0.15999 Eigenvalues --- 0.15999 0.16005 0.16056 0.16067 0.16889 Eigenvalues --- 0.20859 0.21559 0.23548 0.33949 0.34661 Eigenvalues --- 0.35006 0.36060 0.36489 0.36500 0.36624 Eigenvalues --- 0.36810 0.38142 0.41133 0.45256 0.47442 Eigenvalues --- 0.47664 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.49068 0.48366 0.42511 0.39554 0.39451 R11 R21 R24 D1 D9 1 -0.11215 -0.11141 -0.03794 0.02984 0.02904 RFO step: Lambda0=2.423189631D-03 Lambda=-1.09341319D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.02753660 RMS(Int)= 0.00016146 Iteration 2 RMS(Cart)= 0.00034253 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05063 -0.00010 0.00000 0.00005 0.00005 2.05068 R2 2.05633 -0.00015 0.00000 0.00013 0.00012 2.05645 R3 2.60596 -0.00048 0.00000 -0.00217 -0.00217 2.60380 R4 6.87720 -0.00138 0.00000 0.11829 0.11821 6.99541 R5 7.28595 -0.00118 0.00000 0.11657 0.11660 7.40255 R6 7.53261 -0.00194 0.00000 0.13740 0.13742 7.67003 R7 7.28443 -0.00117 0.00000 0.11621 0.11623 7.40067 R8 7.53487 -0.00196 0.00000 0.13979 0.13980 7.67467 R9 2.06042 -0.00001 0.00000 -0.00004 -0.00004 2.06037 R10 2.62834 0.00047 0.00000 0.00250 0.00250 2.63084 R11 6.55298 -0.00196 0.00000 -0.05909 -0.05909 6.49389 R12 2.04976 0.00013 0.00000 -0.00017 -0.00017 2.04959 R13 6.88271 -0.00274 0.00000 -0.02964 -0.02963 6.85308 R14 2.05611 0.00008 0.00000 0.00003 0.00002 2.05613 R15 2.05060 -0.00009 0.00000 0.00003 0.00002 2.05062 R16 2.05636 -0.00017 0.00000 0.00011 0.00010 2.05647 R17 2.60590 -0.00044 0.00000 -0.00219 -0.00219 2.60371 R18 2.06041 -0.00001 0.00000 -0.00004 -0.00004 2.06037 R19 2.62829 0.00050 0.00000 0.00250 0.00250 2.63079 R20 2.04978 0.00011 0.00000 -0.00014 -0.00015 2.04964 R21 6.55228 -0.00193 0.00000 -0.05875 -0.05874 6.49354 R22 2.05612 0.00007 0.00000 0.00005 0.00005 2.05617 R23 6.88169 -0.00274 0.00000 -0.02897 -0.02897 6.85272 R24 6.22969 -0.00287 0.00000 -0.03821 -0.03822 6.19148 A1 2.04043 0.00001 0.00000 -0.00009 -0.00009 2.04033 A2 2.12107 -0.00004 0.00000 0.00048 0.00047 2.12154 A3 2.11415 0.00005 0.00000 0.00057 0.00056 2.11471 A4 2.04863 0.00002 0.00000 0.00053 0.00053 2.04916 A5 2.18986 0.00002 0.00000 -0.00028 -0.00028 2.18959 A6 2.04463 -0.00004 0.00000 -0.00025 -0.00025 2.04438 A7 2.04038 0.00002 0.00000 -0.00006 -0.00007 2.04032 A8 2.12123 -0.00006 0.00000 0.00054 0.00052 2.12175 A9 2.11402 0.00007 0.00000 0.00055 0.00054 2.11457 A10 2.04871 0.00001 0.00000 0.00055 0.00055 2.04926 A11 2.18980 0.00003 0.00000 -0.00029 -0.00029 2.18952 A12 2.04460 -0.00004 0.00000 -0.00026 -0.00026 2.04434 A13 2.11648 -0.00005 0.00000 -0.00049 -0.00050 2.11598 A14 2.10734 -0.00010 0.00000 -0.00088 -0.00089 2.10645 A15 2.04096 0.00001 0.00000 0.00014 0.00013 2.04110 A16 2.11666 -0.00007 0.00000 -0.00041 -0.00041 2.11625 A17 2.10737 -0.00011 0.00000 -0.00085 -0.00085 2.10652 A18 2.04081 0.00003 0.00000 0.00015 0.00014 2.04095 D1 -0.08600 0.00017 0.00000 0.00670 0.00671 -0.07929 D2 3.06768 0.00024 0.00000 0.00692 0.00695 3.07462 D3 -3.09188 -0.00008 0.00000 -0.00190 -0.00191 -3.09379 D4 0.06180 0.00000 0.00000 -0.00168 -0.00168 0.06012 D5 -3.01026 0.00041 0.00000 0.00602 0.00602 -3.00425 D6 -0.07956 -0.00039 0.00000 -0.00024 -0.00024 -0.07980 D7 0.14339 0.00048 0.00000 0.00624 0.00624 0.14963 D8 3.07409 -0.00032 0.00000 -0.00002 -0.00001 3.07408 D9 -0.08641 0.00017 0.00000 0.00648 0.00650 -0.07991 D10 3.06814 0.00022 0.00000 0.00690 0.00693 3.07507 D11 -3.09219 -0.00007 0.00000 -0.00276 -0.00277 -3.09496 D12 0.06236 -0.00002 0.00000 -0.00233 -0.00234 0.06001 D13 -3.01135 0.00041 0.00000 0.00554 0.00553 -3.00583 D14 -0.08095 -0.00036 0.00000 -0.00146 -0.00146 -0.08241 D15 0.14317 0.00046 0.00000 0.00595 0.00595 0.14911 D16 3.07357 -0.00031 0.00000 -0.00105 -0.00104 3.07253 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.067028 0.001800 NO RMS Displacement 0.027679 0.001200 NO Predicted change in Energy= 4.787793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766492 1.219911 0.553584 2 1 0 1.987013 2.159026 0.056560 3 1 0 1.654627 1.249876 1.635632 4 6 0 1.773943 0.023370 -0.129613 5 1 0 1.935571 0.061692 -1.207188 6 1 0 1.722245 -2.139618 -0.137765 7 1 0 1.474246 -1.344220 1.516106 8 6 0 -1.765799 1.220427 -0.553811 9 1 0 -1.986915 2.159779 -0.057568 10 1 0 -1.651182 1.250092 -1.635587 11 6 0 -1.775148 0.024009 0.129488 12 1 0 -1.938375 0.062465 1.206815 13 1 0 -1.722532 -2.138792 0.138548 14 1 0 -1.474119 -1.343914 -1.515649 15 6 0 -1.578409 -1.231730 -0.438403 16 6 0 1.578357 -1.232330 0.438835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085173 0.000000 3 H 1.088228 1.852162 0.000000 4 C 1.377869 2.154318 2.152822 0.000000 5 H 2.114327 2.449187 3.093919 1.090303 0.000000 6 H 3.430212 4.311173 3.825987 2.163621 2.456611 7 H 2.754382 3.829614 2.603105 2.160674 3.099313 8 C 3.701811 3.916264 4.061261 3.760674 3.933155 9 H 3.917260 3.975567 4.117727 4.325909 4.594506 10 H 4.058803 4.114121 4.650726 3.937549 3.802712 11 C 3.762080 4.326370 3.941392 3.558536 3.944306 12 H 3.936042 4.596448 3.808345 3.945741 4.564523 13 H 4.860702 5.677913 5.012936 4.119732 4.476031 14 H 4.621307 5.169320 5.142700 3.786881 3.700927 15 C 4.264146 4.945144 4.573020 3.592894 3.822567 16 C 2.462122 3.437213 2.756716 1.392181 2.124026 6 7 8 9 10 6 H 0.000000 7 H 1.851878 0.000000 8 C 4.861014 4.621674 0.000000 9 H 5.678831 5.170502 1.085141 0.000000 10 H 5.011349 5.141199 1.088236 1.852132 0.000000 11 C 4.121221 3.788578 1.377825 2.154379 2.152704 12 H 4.478527 3.704106 2.114347 2.449438 3.093896 13 H 3.455841 3.570490 3.430100 4.311157 3.825857 14 H 3.570497 4.228995 2.754280 3.829468 2.602807 15 C 3.436417 3.626495 2.462013 3.437186 2.756445 16 C 1.084594 1.088059 4.264357 4.946108 4.571167 11 12 13 14 15 11 C 0.000000 12 H 1.090301 0.000000 13 H 2.163460 2.456281 0.000000 14 H 2.160626 3.099234 1.852001 0.000000 15 C 1.392152 2.123973 1.084623 1.088081 0.000000 16 C 3.594451 3.825400 3.436235 3.626302 3.276388 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837200 -1.217642 -0.226079 2 1 0 1.964269 -2.156889 0.302381 3 1 0 1.922351 -1.247405 -1.310562 4 6 0 1.721517 -0.021216 0.447496 5 1 0 1.686106 -0.059751 1.536543 6 1 0 1.669609 2.141783 0.446627 7 1 0 1.723862 1.346712 -1.225010 8 6 0 -1.836906 -1.217551 0.225973 9 1 0 -1.965058 -2.156771 -0.302205 10 1 0 -1.919313 -1.247419 1.310673 11 6 0 -1.722616 -0.021018 -0.447561 12 1 0 -1.688837 -0.059261 -1.536668 13 1 0 -1.668817 2.141772 -0.446545 14 1 0 -1.723025 1.346567 1.225166 15 6 0 -1.631305 1.234583 0.146757 16 6 0 1.631919 1.234621 -0.146654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3578716 1.8928000 1.4596970 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 201.9977131136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.500498458 A.U. after 13 cycles Convg = 0.6077D-08 -V/T = 2.0108 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 -0.003188632 -0.000216237 -0.001555165 2 1 -0.001313420 -0.000350607 -0.000193705 3 1 -0.001680159 0.000010794 -0.001197169 4 6 0.000440270 0.001124287 0.000145573 5 1 -0.000035334 -0.000033064 0.000007243 6 1 -0.001291961 0.000421415 -0.000121144 7 1 -0.001935759 0.000104515 -0.001366350 8 6 0.003189645 -0.000200337 0.001496830 9 1 0.001304364 -0.000337622 0.000214604 10 1 0.001651118 0.000014960 0.001201731 11 6 -0.000348863 0.001127588 -0.000098728 12 1 0.000025532 -0.000026131 -0.000005702 13 1 0.001282335 0.000424374 0.000086288 14 1 0.001976868 0.000095932 0.001389113 15 6 0.008794594 -0.001108108 0.002621673 16 6 -0.008870599 -0.001051759 -0.002625091 ------------------------------------------------------------------- Cartesian Forces: Max 0.008870599 RMS 0.002176784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003049810 RMS 0.000905981 Search for a saddle point. Step number 36 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 Eigenvalues --- -0.00099 0.02027 0.02135 0.02228 0.02233 Eigenvalues --- 0.02277 0.02306 0.02321 0.02404 0.02607 Eigenvalues --- 0.02814 0.03308 0.03866 0.03995 0.08316 Eigenvalues --- 0.11969 0.15795 0.15974 0.15985 0.15999 Eigenvalues --- 0.15999 0.16005 0.16053 0.16066 0.16889 Eigenvalues --- 0.20857 0.21581 0.23540 0.33895 0.34680 Eigenvalues --- 0.35015 0.36068 0.36489 0.36500 0.36621 Eigenvalues --- 0.36806 0.38138 0.41122 0.45283 0.47437 Eigenvalues --- 0.47661 0.486701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.46148 0.45343 0.39839 0.38989 0.38871 R11 R21 R24 R13 R23 1 -0.19159 -0.19022 -0.13619 -0.10319 -0.10059 RFO step: Lambda0=7.633021485D-04 Lambda=-1.35420864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.02874108 RMS(Int)= 0.00019087 Iteration 2 RMS(Cart)= 0.00033349 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05068 -0.00013 0.00000 0.00014 0.00013 2.05081 R2 2.05645 -0.00017 0.00000 0.00018 0.00017 2.05662 R3 2.60380 -0.00060 0.00000 -0.00241 -0.00241 2.60139 R4 6.99541 -0.00124 0.00000 0.09696 0.09689 7.09230 R5 7.40255 -0.00107 0.00000 0.10477 0.10480 7.50734 R6 7.67003 -0.00185 0.00000 0.11355 0.11356 7.78359 R7 7.40067 -0.00106 0.00000 0.10436 0.10439 7.50505 R8 7.67467 -0.00188 0.00000 0.11618 0.11619 7.79086 R9 2.06037 -0.00001 0.00000 -0.00002 -0.00002 2.06035 R10 2.63084 0.00060 0.00000 0.00288 0.00288 2.63372 R11 6.49389 -0.00200 0.00000 -0.08815 -0.08813 6.40576 R12 2.04959 0.00014 0.00000 -0.00010 -0.00010 2.04948 R13 6.85308 -0.00282 0.00000 -0.07294 -0.07292 6.78016 R14 2.05613 0.00011 0.00000 0.00005 0.00005 2.05618 R15 2.05062 -0.00011 0.00000 0.00011 0.00010 2.05072 R16 2.05647 -0.00020 0.00000 0.00017 0.00016 2.05663 R17 2.60371 -0.00056 0.00000 -0.00243 -0.00243 2.60128 R18 2.06037 -0.00001 0.00000 -0.00002 -0.00002 2.06035 R19 2.63079 0.00064 0.00000 0.00288 0.00287 2.63366 R20 2.04964 0.00012 0.00000 -0.00007 -0.00008 2.04956 R21 6.49354 -0.00197 0.00000 -0.08757 -0.08755 6.40599 R22 2.05617 0.00009 0.00000 0.00007 0.00007 2.05624 R23 6.85272 -0.00283 0.00000 -0.07257 -0.07256 6.78016 R24 6.19148 -0.00305 0.00000 -0.07624 -0.07630 6.11518 A1 2.04033 0.00002 0.00000 -0.00034 -0.00034 2.03999 A2 2.12154 -0.00005 0.00000 0.00045 0.00045 2.12198 A3 2.11471 0.00007 0.00000 0.00046 0.00046 2.11517 A4 2.04916 0.00001 0.00000 0.00065 0.00065 2.04981 A5 2.18959 0.00005 0.00000 -0.00046 -0.00046 2.18913 A6 2.04438 -0.00006 0.00000 -0.00020 -0.00020 2.04418 A7 2.04032 0.00002 0.00000 -0.00033 -0.00033 2.03999 A8 2.12175 -0.00007 0.00000 0.00053 0.00052 2.12228 A9 2.11457 0.00008 0.00000 0.00043 0.00043 2.11500 A10 2.04926 0.00000 0.00000 0.00068 0.00068 2.04994 A11 2.18952 0.00006 0.00000 -0.00047 -0.00047 2.18905 A12 2.04434 -0.00006 0.00000 -0.00022 -0.00023 2.04411 A13 2.11598 -0.00005 0.00000 -0.00078 -0.00080 2.11519 A14 2.10645 -0.00013 0.00000 -0.00120 -0.00121 2.10524 A15 2.04110 0.00001 0.00000 -0.00016 -0.00018 2.04091 A16 2.11625 -0.00008 0.00000 -0.00066 -0.00068 2.11557 A17 2.10652 -0.00013 0.00000 -0.00116 -0.00117 2.10535 A18 2.04095 0.00004 0.00000 -0.00017 -0.00019 2.04076 D1 -0.07929 0.00023 0.00000 0.00492 0.00493 -0.07436 D2 3.07462 0.00026 0.00000 0.00611 0.00613 3.08075 D3 -3.09379 -0.00011 0.00000 -0.00055 -0.00056 -3.09435 D4 0.06012 -0.00008 0.00000 0.00064 0.00064 0.06076 D5 -3.00425 0.00053 0.00000 0.00843 0.00841 -2.99584 D6 -0.07980 -0.00041 0.00000 -0.00258 -0.00257 -0.08237 D7 0.14963 0.00056 0.00000 0.00961 0.00960 0.15923 D8 3.07408 -0.00038 0.00000 -0.00140 -0.00138 3.07270 D9 -0.07991 0.00024 0.00000 0.00473 0.00475 -0.07516 D10 3.07507 0.00024 0.00000 0.00615 0.00618 3.08124 D11 -3.09496 -0.00010 0.00000 -0.00136 -0.00137 -3.09633 D12 0.06001 -0.00010 0.00000 0.00006 0.00005 0.06007 D13 -3.00583 0.00054 0.00000 0.00789 0.00787 -2.99796 D14 -0.08241 -0.00037 0.00000 -0.00385 -0.00385 -0.08626 D15 0.14911 0.00054 0.00000 0.00930 0.00928 0.15840 D16 3.07253 -0.00036 0.00000 -0.00245 -0.00243 3.07010 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.057851 0.001800 NO RMS Displacement 0.028858 0.001200 NO Predicted change in Energy=-1.751199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787622 1.215665 0.572306 2 1 0 2.014376 2.159529 0.087072 3 1 0 1.682313 1.231959 1.655395 4 6 0 1.773394 0.030361 -0.127598 5 1 0 1.928934 0.081381 -1.205532 6 1 0 1.695977 -2.132497 -0.163750 7 1 0 1.463487 -1.356128 1.501228 8 6 0 -1.786611 1.215950 -0.572464 9 1 0 -2.014272 2.160032 -0.088181 10 1 0 -1.676996 1.232098 -1.655130 11 6 0 -1.775043 0.030676 0.127432 12 1 0 -1.932960 0.081690 1.205018 13 1 0 -1.696499 -2.131905 0.164545 14 1 0 -1.463606 -1.356077 -1.500794 15 6 0 -1.561374 -1.231172 -0.424301 16 6 0 1.561272 -1.231518 0.424736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085242 0.000000 3 H 1.088318 1.852104 0.000000 4 C 1.376595 2.153488 2.152022 0.000000 5 H 2.113594 2.448842 3.093470 1.090292 0.000000 6 H 3.429339 4.311123 3.824793 2.164546 2.457811 7 H 2.753557 3.829251 2.601893 2.161358 3.099939 8 C 3.753084 3.971502 4.122747 3.778513 3.936152 9 H 3.972716 4.032458 4.191195 4.345510 4.595447 10 H 4.118898 4.185884 4.716411 3.960140 3.811694 11 C 3.780833 4.346648 3.966241 3.557590 3.936853 12 H 3.940680 4.598770 3.820492 3.938980 4.552470 13 H 4.848875 5.673888 4.995456 4.098890 4.463128 14 H 4.634876 5.193954 5.153277 3.779688 3.696321 15 C 4.265678 4.954225 4.573145 3.577733 3.809903 16 C 2.462055 3.437808 2.756427 1.393703 2.125242 6 7 8 9 10 6 H 0.000000 7 H 1.851743 0.000000 8 C 4.848460 4.634536 0.000000 9 H 5.674281 5.194652 1.085196 0.000000 10 H 4.992160 5.150159 1.088320 1.852065 0.000000 11 C 4.100254 3.781352 1.376540 2.153573 2.151872 12 H 4.466020 3.700124 2.113625 2.449180 3.093446 13 H 3.408323 3.517679 3.429204 4.311099 3.824672 14 H 3.517595 4.192852 2.753443 3.829064 2.601538 15 C 3.389780 3.587905 2.461928 3.437784 2.756085 16 C 1.084539 1.088083 4.265305 4.954816 4.569641 11 12 13 14 15 11 C 0.000000 12 H 1.090291 0.000000 13 H 2.164326 2.457336 0.000000 14 H 2.161295 3.099820 1.851892 0.000000 15 C 1.393673 2.125174 1.084583 1.088116 0.000000 16 C 3.579458 3.813530 3.389906 3.587905 3.236013 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862225 -1.212328 -0.236032 2 1 0 1.996440 -2.156310 0.282266 3 1 0 1.956743 -1.228369 -1.320119 4 6 0 1.720238 -0.027185 0.449745 5 1 0 1.676048 -0.078457 1.537934 6 1 0 1.637487 2.135668 0.471632 7 1 0 1.713382 1.359688 -1.207966 8 6 0 -1.861074 -1.212772 0.235862 9 1 0 -1.996329 -2.156736 -0.282104 10 1 0 -1.951280 -1.229172 1.320314 11 6 0 -1.721736 -0.027337 -0.449843 12 1 0 -1.679945 -0.078098 -1.538149 13 1 0 -1.637758 2.135251 -0.471468 14 1 0 -1.713301 1.359032 1.208199 15 6 0 -1.612575 1.234378 0.131951 16 6 0 1.612674 1.234828 -0.131773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693710 1.8868502 1.4579219 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 201.9877042677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.500808656 A.U. after 13 cycles Convg = 0.8673D-08 -V/T = 2.0108 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 -0.002594200 -0.000424363 -0.001534291 2 1 -0.001294280 -0.000350082 -0.000197385 3 1 -0.001717274 0.000032885 -0.001206392 4 6 0.000342557 0.001508571 0.000205009 5 1 -0.000036559 -0.000042593 0.000012668 6 1 -0.001222673 0.000426271 -0.000089968 7 1 -0.001962895 0.000121232 -0.001390218 8 6 0.002612764 -0.000405766 0.001464954 9 1 0.001279994 -0.000331618 0.000225569 10 1 0.001664310 0.000036056 0.001207075 11 6 -0.000231947 0.001518825 -0.000148715 12 1 0.000024209 -0.000032975 -0.000011004 13 1 0.001214709 0.000431491 0.000043740 14 1 0.002029533 0.000112426 0.001422013 15 6 0.009492472 -0.001333761 0.002723431 16 6 -0.009600721 -0.001266599 -0.002726485 ------------------------------------------------------------------- Cartesian Forces: Max 0.009600721 RMS 0.002288155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003321162 RMS 0.000951278 Search for a saddle point. Step number 37 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 Eigenvalues --- -0.00126 0.02026 0.02050 0.02229 0.02233 Eigenvalues --- 0.02272 0.02299 0.02322 0.02405 0.02605 Eigenvalues --- 0.02811 0.03302 0.03821 0.03924 0.08316 Eigenvalues --- 0.11944 0.15727 0.15965 0.15978 0.15999 Eigenvalues --- 0.15999 0.16005 0.16049 0.16065 0.16886 Eigenvalues --- 0.20856 0.21578 0.23531 0.33860 0.34669 Eigenvalues --- 0.35014 0.36067 0.36488 0.36500 0.36620 Eigenvalues --- 0.36804 0.38136 0.41109 0.45308 0.47427 Eigenvalues --- 0.47656 0.486701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R5 R7 R4 1 0.38120 0.37232 0.34970 0.34826 0.32955 R11 R21 R24 R13 R23 1 -0.28792 -0.28597 -0.26543 -0.24376 -0.24165 RFO step: Lambda0=8.172527408D-04 Lambda=-1.51892609D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02697789 RMS(Int)= 0.00016830 Iteration 2 RMS(Cart)= 0.00032851 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05081 -0.00016 0.00000 0.00008 0.00008 2.05089 R2 2.05662 -0.00020 0.00000 -0.00005 -0.00005 2.05657 R3 2.60139 -0.00081 0.00000 0.00264 0.00264 2.60403 R4 7.09230 -0.00110 0.00000 -0.12279 -0.12288 6.96942 R5 7.50734 -0.00097 0.00000 -0.11783 -0.11780 7.38954 R6 7.78359 -0.00178 0.00000 -0.13689 -0.13687 7.64672 R7 7.50505 -0.00097 0.00000 -0.11747 -0.11744 7.38761 R8 7.79086 -0.00183 0.00000 -0.13935 -0.13933 7.65153 R9 2.06035 -0.00002 0.00000 0.00006 0.00006 2.06041 R10 2.63372 0.00080 0.00000 -0.00294 -0.00294 2.63077 R11 6.40576 -0.00209 0.00000 0.05190 0.05191 6.45766 R12 2.04948 0.00017 0.00000 0.00016 0.00016 2.04964 R13 6.78016 -0.00292 0.00000 0.02543 0.02544 6.80560 R14 2.05618 0.00012 0.00000 -0.00011 -0.00011 2.05606 R15 2.05072 -0.00013 0.00000 0.00009 0.00008 2.05081 R16 2.05663 -0.00023 0.00000 -0.00003 -0.00004 2.05659 R17 2.60128 -0.00075 0.00000 0.00263 0.00263 2.60392 R18 2.06035 -0.00001 0.00000 0.00005 0.00005 2.06040 R19 2.63366 0.00086 0.00000 -0.00296 -0.00296 2.63070 R20 2.04956 0.00013 0.00000 0.00015 0.00015 2.04971 R21 6.40599 -0.00207 0.00000 0.05150 0.05151 6.45750 R22 2.05624 0.00011 0.00000 -0.00012 -0.00012 2.05612 R23 6.78016 -0.00294 0.00000 0.02437 0.02438 6.80454 R24 6.11518 -0.00332 0.00000 0.03801 0.03800 6.15318 A1 2.03999 0.00003 0.00000 -0.00018 -0.00021 2.03978 A2 2.12198 -0.00007 0.00000 -0.00051 -0.00054 2.12144 A3 2.11517 0.00009 0.00000 -0.00082 -0.00085 2.11432 A4 2.04981 0.00000 0.00000 -0.00048 -0.00049 2.04932 A5 2.18913 0.00010 0.00000 0.00005 0.00005 2.18918 A6 2.04418 -0.00010 0.00000 0.00042 0.00042 2.04460 A7 2.03999 0.00004 0.00000 -0.00019 -0.00022 2.03977 A8 2.12228 -0.00009 0.00000 -0.00057 -0.00061 2.12167 A9 2.11500 0.00010 0.00000 -0.00081 -0.00084 2.11415 A10 2.04994 -0.00002 0.00000 -0.00050 -0.00050 2.04943 A11 2.18905 0.00011 0.00000 0.00005 0.00005 2.18910 A12 2.04411 -0.00009 0.00000 0.00044 0.00043 2.04455 A13 2.11519 -0.00007 0.00000 0.00089 0.00086 2.11605 A14 2.10524 -0.00016 0.00000 0.00147 0.00144 2.10668 A15 2.04091 0.00002 0.00000 0.00015 0.00013 2.04104 A16 2.11557 -0.00010 0.00000 0.00081 0.00079 2.11636 A17 2.10535 -0.00016 0.00000 0.00143 0.00141 2.10676 A18 2.04076 0.00005 0.00000 0.00013 0.00011 2.04087 D1 -0.07436 0.00032 0.00000 -0.01045 -0.01043 -0.08478 D2 3.08075 0.00029 0.00000 -0.00919 -0.00916 3.07159 D3 -3.09435 -0.00016 0.00000 0.00470 0.00468 -3.08967 D4 0.06076 -0.00019 0.00000 0.00596 0.00595 0.06670 D5 -2.99584 0.00070 0.00000 -0.01181 -0.01181 -3.00765 D6 -0.08237 -0.00043 0.00000 0.00062 0.00063 -0.08175 D7 0.15923 0.00067 0.00000 -0.01054 -0.01055 0.14869 D8 3.07270 -0.00046 0.00000 0.00189 0.00190 3.07459 D9 -0.07516 0.00033 0.00000 -0.01018 -0.01016 -0.08532 D10 3.08124 0.00027 0.00000 -0.00881 -0.00878 3.07246 D11 -3.09633 -0.00014 0.00000 0.00573 0.00571 -3.09063 D12 0.06007 -0.00020 0.00000 0.00710 0.00709 0.06715 D13 -2.99796 0.00072 0.00000 -0.01137 -0.01138 -3.00934 D14 -0.08626 -0.00037 0.00000 0.00166 0.00166 -0.08459 D15 0.15840 0.00066 0.00000 -0.00999 -0.00999 0.14840 D16 3.07010 -0.00043 0.00000 0.00304 0.00305 3.07315 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.065286 0.001800 NO RMS Displacement 0.026851 0.001200 NO Predicted change in Energy=-2.203505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759459 1.219563 0.553011 2 1 0 1.986342 2.159129 0.059476 3 1 0 1.647765 1.246820 1.635210 4 6 0 1.769509 0.024219 -0.132490 5 1 0 1.934706 0.064456 -1.209473 6 1 0 1.712603 -2.138673 -0.145029 7 1 0 1.461256 -1.345985 1.509578 8 6 0 -1.758779 1.220137 -0.553232 9 1 0 -1.986244 2.159951 -0.060529 10 1 0 -1.644228 1.247075 -1.635152 11 6 0 -1.770993 0.024913 0.132327 12 1 0 -1.938080 0.065253 1.209012 13 1 0 -1.712872 -2.137756 0.145826 14 1 0 -1.460549 -1.345552 -1.509035 15 6 0 -1.569440 -1.231403 -0.432482 16 6 0 1.569560 -1.232104 0.432966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085282 0.000000 3 H 1.088289 1.851994 0.000000 4 C 1.377991 2.154462 2.152751 0.000000 5 H 2.114553 2.449603 3.093952 1.090322 0.000000 6 H 3.430336 4.311364 3.825574 2.163677 2.456857 7 H 2.754266 3.829404 2.602538 2.160756 3.099473 8 C 3.688058 3.909354 4.049016 3.749141 3.925313 9 H 3.910378 3.974399 4.112829 4.321136 4.591843 10 H 4.046468 4.109093 4.640311 3.925171 3.793226 11 C 3.750768 4.321777 3.929328 3.550392 3.941345 12 H 3.928685 4.594218 3.799478 3.943036 4.565911 13 H 4.847110 5.670526 4.996749 4.108354 4.471174 14 H 4.604379 5.159852 5.125259 3.768876 3.688579 15 C 4.249706 4.937744 4.557120 3.579828 3.816020 16 C 2.461940 3.437102 2.756188 1.392146 2.124148 6 7 8 9 10 6 H 0.000000 7 H 1.851825 0.000000 8 C 4.847548 4.605300 0.000000 9 H 5.671577 5.161597 1.085241 0.000000 10 H 4.995205 5.124189 1.088301 1.851960 0.000000 11 C 4.110167 3.771421 1.377934 2.154511 2.152610 12 H 4.474171 3.692888 2.114570 2.449860 3.093916 13 H 3.437800 3.544264 3.430195 4.311335 3.825399 14 H 3.543789 4.201068 2.754135 3.829240 2.602183 15 C 3.417247 3.601367 2.461804 3.437056 2.755877 16 C 1.084623 1.088022 4.250166 4.938960 4.555423 11 12 13 14 15 11 C 0.000000 12 H 1.090319 0.000000 13 H 2.163492 2.456488 0.000000 14 H 2.160699 3.099385 1.851977 0.000000 15 C 1.392107 2.124080 1.084661 1.088051 0.000000 16 C 3.581867 3.819545 3.417164 3.600805 3.256121 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.829775 -1.217230 -0.229488 2 1 0 1.964445 -2.156941 0.296483 3 1 0 1.913520 -1.244282 -1.314213 4 6 0 1.717309 -0.021999 0.446998 5 1 0 1.687120 -0.062456 1.536150 6 1 0 1.659631 2.140908 0.449604 7 1 0 1.708205 1.348557 -1.223439 8 6 0 -1.829627 -1.216963 0.229365 9 1 0 -1.965501 -2.156632 -0.296283 10 1 0 -1.910525 -1.244107 1.314316 11 6 0 -1.718668 -0.021625 -0.447065 12 1 0 -1.690412 -0.061746 -1.536279 13 1 0 -1.658515 2.141029 -0.449494 14 1 0 -1.706580 1.348487 1.223643 15 6 0 -1.621110 1.234541 0.144956 16 6 0 1.622089 1.234473 -0.144848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3588166 1.9069404 1.4683844 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 202.2424621610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.501166395 A.U. after 13 cycles Convg = 0.6298D-08 -V/T = 2.0108 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 -0.002755033 -0.000373582 -0.001637343 2 1 -0.001458337 -0.000389656 -0.000215160 3 1 -0.001847580 0.000024070 -0.001246478 4 6 0.000304882 0.001455153 0.000220445 5 1 -0.000033405 -0.000035044 0.000021051 6 1 -0.001179627 0.000442218 -0.000091087 7 1 -0.001866386 0.000126236 -0.001358798 8 6 0.002745794 -0.000353202 0.001564766 9 1 0.001442161 -0.000372120 0.000238025 10 1 0.001826566 0.000030523 0.001254316 11 6 -0.000183417 0.001457941 -0.000158337 12 1 0.000021253 -0.000026852 -0.000018688 13 1 0.001172550 0.000447905 0.000049320 14 1 0.001905522 0.000115861 0.001387629 15 6 0.009186557 -0.001312519 0.002655196 16 6 -0.009281500 -0.001236932 -0.002664856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009281500 RMS 0.002242958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003209129 RMS 0.000939322 Search for a saddle point. Step number 38 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 Eigenvalues --- -0.00147 -0.00046 0.02027 0.02229 0.02233 Eigenvalues --- 0.02259 0.02290 0.02319 0.02404 0.02604 Eigenvalues --- 0.02802 0.03051 0.03342 0.03881 0.08310 Eigenvalues --- 0.11967 0.15797 0.15977 0.15985 0.15999 Eigenvalues --- 0.15999 0.16005 0.16050 0.16066 0.16887 Eigenvalues --- 0.20859 0.21556 0.23538 0.33908 0.34651 Eigenvalues --- 0.35005 0.36053 0.36489 0.36500 0.36623 Eigenvalues --- 0.36806 0.38139 0.41118 0.45277 0.47325 Eigenvalues --- 0.47659 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R13 R23 R24 R11 R21 1 0.39850 0.39783 0.39678 0.38860 0.38715 R5 R7 R8 R6 R4 1 -0.22898 -0.22644 -0.20344 -0.19472 -0.17622 RFO step: Lambda0=3.136139897D-03 Lambda=-5.81170705D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.02755922 RMS(Int)= 0.00016209 Iteration 2 RMS(Cart)= 0.00032607 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05089 -0.00018 0.00000 -0.00009 -0.00010 2.05079 R2 2.05657 -0.00017 0.00000 -0.00004 -0.00005 2.05652 R3 2.60403 -0.00081 0.00000 0.00210 0.00210 2.60613 R4 6.96942 -0.00115 0.00000 -0.12202 -0.12209 6.84733 R5 7.38954 -0.00109 0.00000 -0.12008 -0.12006 7.26948 R6 7.64672 -0.00191 0.00000 -0.14220 -0.14219 7.50453 R7 7.38761 -0.00109 0.00000 -0.11993 -0.11990 7.26770 R8 7.65153 -0.00195 0.00000 -0.14439 -0.14438 7.50715 R9 2.06041 -0.00003 0.00000 0.00001 0.00001 2.06042 R10 2.63077 0.00074 0.00000 -0.00262 -0.00261 2.62816 R11 6.45766 -0.00203 0.00000 0.04354 0.04355 6.50121 R12 2.04964 0.00014 0.00000 0.00009 0.00009 2.04973 R13 6.80560 -0.00280 0.00000 0.01602 0.01602 6.82162 R14 2.05606 0.00010 0.00000 -0.00020 -0.00021 2.05586 R15 2.05081 -0.00015 0.00000 -0.00004 -0.00005 2.05076 R16 2.05659 -0.00020 0.00000 -0.00004 -0.00005 2.05654 R17 2.60392 -0.00075 0.00000 0.00214 0.00214 2.60605 R18 2.06040 -0.00002 0.00000 0.00001 0.00001 2.06042 R19 2.63070 0.00080 0.00000 -0.00260 -0.00260 2.62810 R20 2.04971 0.00011 0.00000 0.00004 0.00004 2.04976 R21 6.45750 -0.00200 0.00000 0.04300 0.04300 6.50051 R22 2.05612 0.00007 0.00000 -0.00024 -0.00024 2.05588 R23 6.80454 -0.00280 0.00000 0.01550 0.01550 6.82004 R24 6.15318 -0.00321 0.00000 0.02472 0.02471 6.17788 A1 2.03978 0.00003 0.00000 -0.00006 -0.00007 2.03971 A2 2.12144 -0.00006 0.00000 -0.00028 -0.00029 2.12116 A3 2.11432 0.00009 0.00000 -0.00057 -0.00058 2.11374 A4 2.04932 -0.00002 0.00000 -0.00053 -0.00053 2.04879 A5 2.18918 0.00012 0.00000 0.00016 0.00016 2.18934 A6 2.04460 -0.00010 0.00000 0.00036 0.00035 2.04495 A7 2.03977 0.00003 0.00000 -0.00008 -0.00008 2.03968 A8 2.12167 -0.00008 0.00000 -0.00035 -0.00036 2.12131 A9 2.11415 0.00011 0.00000 -0.00054 -0.00055 2.11360 A10 2.04943 -0.00003 0.00000 -0.00056 -0.00056 2.04888 A11 2.18910 0.00013 0.00000 0.00018 0.00018 2.18928 A12 2.04455 -0.00009 0.00000 0.00036 0.00036 2.04491 A13 2.11605 -0.00007 0.00000 0.00047 0.00047 2.11652 A14 2.10668 -0.00016 0.00000 0.00084 0.00084 2.10752 A15 2.04104 0.00003 0.00000 -0.00010 -0.00011 2.04093 A16 2.11636 -0.00010 0.00000 0.00036 0.00035 2.11671 A17 2.10676 -0.00016 0.00000 0.00079 0.00078 2.10754 A18 2.04087 0.00006 0.00000 -0.00009 -0.00009 2.04078 D1 -0.08478 0.00036 0.00000 -0.00609 -0.00608 -0.09086 D2 3.07159 0.00034 0.00000 -0.00471 -0.00469 3.06690 D3 -3.08967 -0.00019 0.00000 0.00196 0.00195 -3.08772 D4 0.06670 -0.00021 0.00000 0.00334 0.00334 0.07004 D5 -3.00765 0.00068 0.00000 -0.00791 -0.00791 -3.01556 D6 -0.08175 -0.00044 0.00000 -0.00203 -0.00203 -0.08378 D7 0.14869 0.00067 0.00000 -0.00652 -0.00652 0.14217 D8 3.07459 -0.00045 0.00000 -0.00065 -0.00064 3.07395 D9 -0.08532 0.00036 0.00000 -0.00597 -0.00595 -0.09126 D10 3.07246 0.00031 0.00000 -0.00488 -0.00486 3.06760 D11 -3.09063 -0.00018 0.00000 0.00268 0.00266 -3.08796 D12 0.06715 -0.00024 0.00000 0.00376 0.00375 0.07090 D13 -3.00934 0.00069 0.00000 -0.00746 -0.00747 -3.01681 D14 -0.08459 -0.00038 0.00000 -0.00077 -0.00078 -0.08537 D15 0.14840 0.00064 0.00000 -0.00637 -0.00638 0.14203 D16 3.07315 -0.00043 0.00000 0.00031 0.00032 3.07347 Item Value Threshold Converged? Maximum Force 0.003209 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.070060 0.001800 NO RMS Displacement 0.027442 0.001200 NO Predicted change in Energy=-6.135728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731652 1.222722 0.533189 2 1 0 1.956367 2.158253 0.031184 3 1 0 1.610691 1.261246 1.614023 4 6 0 1.764392 0.018216 -0.137643 5 1 0 1.939712 0.047843 -1.213374 6 1 0 1.728021 -2.144128 -0.126391 7 1 0 1.457257 -1.335374 1.517226 8 6 0 -1.731236 1.223527 -0.533480 9 1 0 -1.956357 2.159308 -0.032158 10 1 0 -1.608705 1.261639 -1.614165 11 6 0 -1.765481 0.019195 0.137512 12 1 0 -1.942089 0.049026 1.213025 13 1 0 -1.728093 -2.143005 0.127179 14 1 0 -1.456252 -1.334758 -1.516627 15 6 0 -1.574113 -1.231376 -0.440061 16 6 0 1.574247 -1.232290 0.440545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085230 0.000000 3 H 1.088264 1.851889 0.000000 4 C 1.379102 2.155253 2.153388 0.000000 5 H 2.115210 2.450108 3.094313 1.090327 0.000000 6 H 3.430851 4.311317 3.826144 2.162679 2.455826 7 H 2.754537 3.829211 2.602949 2.159890 3.098746 8 C 3.623448 3.845903 3.972614 3.718720 3.914122 9 H 3.846846 3.913236 4.029920 4.294110 4.586165 10 H 3.971226 4.027509 4.559135 3.886388 3.771631 11 C 3.719540 4.294068 3.888613 3.540581 3.943877 12 H 3.916135 4.587324 3.775251 3.945029 4.577750 13 H 4.843842 5.664387 4.994708 4.115636 4.477688 14 H 4.572219 5.122774 5.093755 3.755621 3.679147 15 C 4.230590 4.916903 4.536011 3.577507 3.818558 16 C 2.461797 3.436476 2.756102 1.390762 2.123147 6 7 8 9 10 6 H 0.000000 7 H 1.851722 0.000000 8 C 4.844924 4.573823 0.000000 9 H 5.665959 5.125052 1.085214 0.000000 10 H 4.994644 5.094135 1.088277 1.851869 0.000000 11 C 4.117544 3.758259 1.379065 2.155297 2.153281 12 H 4.480365 3.683022 2.115229 2.450301 3.094282 13 H 3.465404 3.568047 3.430747 4.311310 3.825982 14 H 3.567552 4.206281 2.754454 3.829132 2.602698 15 C 3.440290 3.609847 2.461699 3.436456 2.755874 16 C 1.084672 1.087913 4.231546 4.918491 4.535714 11 12 13 14 15 11 C 0.000000 12 H 1.090326 0.000000 13 H 2.162548 2.455577 0.000000 14 H 2.159858 3.098693 1.851826 0.000000 15 C 1.390733 2.123094 1.084684 1.087923 0.000000 16 C 3.579361 3.821403 3.439921 3.609009 3.269196 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797720 -1.221312 -0.222356 2 1 0 1.930759 -2.157005 0.311032 3 1 0 1.867623 -1.259659 -1.307695 4 6 0 1.713180 -0.016896 0.444095 5 1 0 1.697659 -0.046725 1.533903 6 1 0 1.680307 2.145467 0.427071 7 1 0 1.700791 1.337022 -1.238724 8 6 0 -1.798344 -1.220589 0.222280 9 1 0 -1.932744 -2.156207 -0.310866 10 1 0 -1.866711 -1.258878 1.307732 11 6 0 -1.714177 -0.016166 -0.444130 12 1 0 -1.699989 -0.045794 -1.533960 13 1 0 -1.678202 2.146015 -0.427003 14 1 0 -1.698384 1.337457 1.238856 15 6 0 -1.626204 1.234250 0.158249 16 6 0 1.627641 1.233764 -0.158196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3510949 1.9301486 1.4808967 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 202.5700374571 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.501783994 A.U. after 13 cycles Convg = 0.7281D-08 -V/T = 2.0108 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 -0.003291411 -0.000251638 -0.001664625 2 1 -0.001465646 -0.000396286 -0.000236956 3 1 -0.001850742 -0.000000124 -0.001283478 4 6 0.000295608 0.001369127 0.000153101 5 1 -0.000034696 -0.000032378 0.000004478 6 1 -0.001202887 0.000425610 -0.000113742 7 1 -0.001869971 0.000106558 -0.001292436 8 6 0.003267287 -0.000235907 0.001611682 9 1 0.001458577 -0.000391249 0.000249801 10 1 0.001849489 0.000006373 0.001292715 11 6 -0.000200036 0.001364684 -0.000106214 12 1 0.000024974 -0.000026145 -0.000003581 13 1 0.001191349 0.000422425 0.000087933 14 1 0.001883619 0.000098260 0.001306029 15 6 0.008794490 -0.001254909 0.002617281 16 6 -0.008850004 -0.001204400 -0.002621988 ------------------------------------------------------------------- Cartesian Forces: Max 0.008850004 RMS 0.002197876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003092838 RMS 0.000926131 Search for a saddle point. Step number 39 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 Eigenvalues --- -0.00132 -0.00056 0.02028 0.02228 0.02233 Eigenvalues --- 0.02255 0.02279 0.02317 0.02404 0.02604 Eigenvalues --- 0.02802 0.03036 0.03346 0.03866 0.08306 Eigenvalues --- 0.11983 0.15849 0.15985 0.15990 0.15999 Eigenvalues --- 0.15999 0.16005 0.16054 0.16067 0.16887 Eigenvalues --- 0.20861 0.21522 0.23546 0.33963 0.34636 Eigenvalues --- 0.34996 0.36044 0.36489 0.36500 0.36626 Eigenvalues --- 0.36809 0.38142 0.41129 0.45245 0.47319 Eigenvalues --- 0.47660 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R13 R23 1 0.39064 0.38993 0.37224 0.36881 0.36538 R5 R7 R8 R6 R4 1 -0.24934 -0.24640 -0.24317 -0.23192 -0.20817 RFO step: Lambda0=2.435807617D-03 Lambda=-6.26393176D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.02725214 RMS(Int)= 0.00015237 Iteration 2 RMS(Cart)= 0.00031130 RMS(Int)= 0.00001309 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05079 -0.00013 0.00000 -0.00001 -0.00002 2.05077 R2 2.05652 -0.00017 0.00000 -0.00007 -0.00007 2.05645 R3 2.60613 -0.00071 0.00000 0.00187 0.00187 2.60799 R4 6.84733 -0.00132 0.00000 -0.12470 -0.12477 6.72255 R5 7.26948 -0.00120 0.00000 -0.12064 -0.12062 7.14886 R6 7.50453 -0.00200 0.00000 -0.14575 -0.14574 7.35879 R7 7.26770 -0.00118 0.00000 -0.12024 -0.12022 7.14749 R8 7.50715 -0.00202 0.00000 -0.14706 -0.14705 7.36010 R9 2.06042 -0.00001 0.00000 0.00006 0.00006 2.06048 R10 2.62816 0.00074 0.00000 -0.00207 -0.00207 2.62609 R11 6.50121 -0.00198 0.00000 0.03293 0.03293 6.53414 R12 2.04973 0.00015 0.00000 0.00017 0.00017 2.04991 R13 6.82162 -0.00274 0.00000 0.00260 0.00261 6.82423 R14 2.05586 0.00014 0.00000 0.00005 0.00005 2.05590 R15 2.05076 -0.00012 0.00000 -0.00004 -0.00005 2.05071 R16 2.05654 -0.00019 0.00000 -0.00005 -0.00005 2.05649 R17 2.60605 -0.00067 0.00000 0.00188 0.00188 2.60794 R18 2.06042 -0.00001 0.00000 0.00006 0.00006 2.06047 R19 2.62810 0.00078 0.00000 -0.00207 -0.00207 2.62604 R20 2.04976 0.00013 0.00000 0.00021 0.00021 2.04996 R21 6.50051 -0.00195 0.00000 0.03267 0.03267 6.53318 R22 2.05588 0.00012 0.00000 0.00001 0.00001 2.05589 R23 6.82004 -0.00273 0.00000 0.00295 0.00295 6.82299 R24 6.17788 -0.00309 0.00000 0.01113 0.01112 6.18901 A1 2.03971 0.00004 0.00000 0.00001 0.00000 2.03972 A2 2.12116 -0.00008 0.00000 -0.00044 -0.00045 2.12070 A3 2.11374 0.00008 0.00000 -0.00053 -0.00054 2.11321 A4 2.04879 -0.00002 0.00000 -0.00046 -0.00046 2.04833 A5 2.18934 0.00011 0.00000 0.00007 0.00008 2.18941 A6 2.04495 -0.00009 0.00000 0.00036 0.00036 2.04531 A7 2.03968 0.00004 0.00000 -0.00007 -0.00008 2.03960 A8 2.12131 -0.00009 0.00000 -0.00040 -0.00041 2.12090 A9 2.11360 0.00010 0.00000 -0.00051 -0.00052 2.11309 A10 2.04888 -0.00003 0.00000 -0.00045 -0.00045 2.04843 A11 2.18928 0.00011 0.00000 0.00009 0.00009 2.18937 A12 2.04491 -0.00009 0.00000 0.00034 0.00034 2.04525 A13 2.11652 -0.00007 0.00000 0.00021 0.00021 2.11673 A14 2.10752 -0.00013 0.00000 0.00061 0.00061 2.10813 A15 2.04093 0.00003 0.00000 -0.00023 -0.00023 2.04070 A16 2.11671 -0.00009 0.00000 0.00025 0.00024 2.11696 A17 2.10754 -0.00014 0.00000 0.00057 0.00057 2.10811 A18 2.04078 0.00005 0.00000 -0.00027 -0.00027 2.04051 D1 -0.09086 0.00029 0.00000 -0.00596 -0.00594 -0.09680 D2 3.06690 0.00027 0.00000 -0.00421 -0.00418 3.06272 D3 -3.08772 -0.00014 0.00000 0.00214 0.00213 -3.08559 D4 0.07004 -0.00016 0.00000 0.00389 0.00389 0.07393 D5 -3.01556 0.00062 0.00000 -0.00583 -0.00584 -3.02140 D6 -0.08378 -0.00039 0.00000 -0.00275 -0.00275 -0.08653 D7 0.14217 0.00060 0.00000 -0.00408 -0.00408 0.13809 D8 3.07395 -0.00040 0.00000 -0.00099 -0.00099 3.07297 D9 -0.09126 0.00029 0.00000 -0.00587 -0.00586 -0.09712 D10 3.06760 0.00024 0.00000 -0.00432 -0.00430 3.06331 D11 -3.08796 -0.00014 0.00000 0.00234 0.00233 -3.08564 D12 0.07090 -0.00019 0.00000 0.00389 0.00388 0.07479 D13 -3.01681 0.00062 0.00000 -0.00549 -0.00550 -3.02231 D14 -0.08537 -0.00035 0.00000 -0.00216 -0.00216 -0.08753 D15 0.14203 0.00058 0.00000 -0.00394 -0.00394 0.13809 D16 3.07347 -0.00039 0.00000 -0.00060 -0.00060 3.07287 Item Value Threshold Converged? Maximum Force 0.003093 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.071594 0.001800 NO RMS Displacement 0.027148 0.001200 NO Predicted change in Energy=-8.745789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.703068 1.225401 0.513463 2 1 0 1.926461 2.157024 0.003681 3 1 0 1.572805 1.274348 1.592756 4 6 0 1.757590 0.012808 -0.143266 5 1 0 1.943291 0.032622 -1.217510 6 1 0 1.741210 -2.148772 -0.109140 7 1 0 1.449825 -1.325052 1.523420 8 6 0 -1.702812 1.226269 -0.513775 9 1 0 -1.926363 2.158157 -0.004618 10 1 0 -1.571739 1.274794 -1.593011 11 6 0 -1.758343 0.013868 0.143164 12 1 0 -1.944763 0.033893 1.217279 13 1 0 -1.741226 -2.147585 0.109976 14 1 0 -1.449078 -1.324424 -1.522870 15 6 0 -1.575435 -1.231175 -0.446335 16 6 0 1.575522 -1.232134 0.446770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085221 0.000000 3 H 1.088226 1.851850 0.000000 4 C 1.380090 2.155870 2.153927 0.000000 5 H 2.115821 2.450444 3.094631 1.090357 0.000000 6 H 3.431346 4.311256 3.826560 2.161911 2.455158 7 H 2.754806 3.829052 2.603231 2.159266 3.098303 8 C 3.557421 3.782287 3.894798 3.685668 3.900526 9 H 3.783016 3.852833 3.946758 4.265356 4.578561 10 H 3.894103 3.945271 4.476300 3.844321 3.746922 11 C 3.685960 4.265015 3.845344 3.527581 3.943840 12 H 3.901502 4.578961 3.748732 3.944483 4.587500 13 H 4.837665 5.656225 4.989094 4.119848 4.482319 14 H 4.536992 5.083808 5.058905 3.738211 3.666468 15 C 4.207679 4.893433 4.510760 3.570490 3.817502 16 C 2.461747 3.435969 2.756038 1.389666 2.122426 6 7 8 9 10 6 H 0.000000 7 H 1.851667 0.000000 8 C 4.839000 4.538560 0.000000 9 H 5.657884 5.085891 1.085187 0.000000 10 H 4.989820 5.059761 1.088248 1.851777 0.000000 11 C 4.121594 3.740341 1.380061 2.155933 2.153847 12 H 4.484396 3.669289 2.115856 2.450687 3.094626 13 H 3.489323 3.585693 3.431243 4.311243 3.826430 14 H 3.585544 4.205178 2.754757 3.829002 2.603055 15 C 3.457719 3.611225 2.461667 3.435962 2.755859 16 C 1.084764 1.087937 4.208785 4.895000 4.511169 11 12 13 14 15 11 C 0.000000 12 H 1.090356 0.000000 13 H 2.161775 2.454870 0.000000 14 H 2.159245 3.098248 1.851792 0.000000 15 C 1.389639 2.122360 1.084793 1.087929 0.000000 16 C 3.572024 3.819544 3.457210 3.610569 3.275083 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765134 -1.224628 -0.215463 2 1 0 1.897765 -2.156417 0.324800 3 1 0 1.820970 -1.273408 -1.301160 4 6 0 1.707385 -0.012124 0.441155 5 1 0 1.706999 -0.032135 1.531329 6 1 0 1.698173 2.149468 0.405125 7 1 0 1.689288 1.326051 -1.253362 8 6 0 -1.766099 -1.223771 0.215390 9 1 0 -1.899942 -2.155493 -0.324620 10 1 0 -1.821177 -1.272464 1.301152 11 6 0 -1.708070 -0.011281 -0.441169 12 1 0 -1.708435 -0.031109 -1.531344 13 1 0 -1.695765 2.150159 -0.405156 14 1 0 -1.687018 1.326694 1.253446 15 6 0 -1.627825 1.233610 0.171124 16 6 0 1.629331 1.232969 -0.171073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452860 1.9574683 1.4959862 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 202.9724088604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502661387 A.U. after 12 cycles Convg = 0.9720D-08 -V/T = 2.0109 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 -0.003892657 -0.000101582 -0.001719311 2 1 -0.001467341 -0.000414516 -0.000230408 3 1 -0.001835509 -0.000017214 -0.001313356 4 6 0.000269789 0.001140044 0.000131857 5 1 -0.000034030 -0.000038772 0.000005522 6 1 -0.001251126 0.000434181 -0.000132040 7 1 -0.001878064 0.000098334 -0.001318319 8 6 0.003876201 -0.000098763 0.001656550 9 1 0.001458494 -0.000401532 0.000254973 10 1 0.001839708 -0.000016274 0.001326749 11 6 -0.000192468 0.001137347 -0.000094004 12 1 0.000023726 -0.000030246 -0.000005315 13 1 0.001244725 0.000439833 0.000097478 14 1 0.001883578 0.000088804 0.001319227 15 6 0.008398191 -0.001136545 0.002608400 16 6 -0.008443216 -0.001083100 -0.002588003 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443216 RMS 0.002167374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002978497 RMS 0.000915422 Search for a saddle point. Step number 40 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 38 39 40 Eigenvalues --- -0.00122 -0.00056 0.02029 0.02226 0.02230 Eigenvalues --- 0.02234 0.02267 0.02317 0.02405 0.02602 Eigenvalues --- 0.02790 0.03032 0.03349 0.03823 0.08305 Eigenvalues --- 0.11994 0.15889 0.15991 0.15993 0.15998 Eigenvalues --- 0.15999 0.16004 0.16058 0.16067 0.16886 Eigenvalues --- 0.20862 0.21478 0.23553 0.34019 0.34611 Eigenvalues --- 0.34985 0.36032 0.36489 0.36500 0.36629 Eigenvalues --- 0.36812 0.38145 0.41138 0.45215 0.47319 Eigenvalues --- 0.47661 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R8 R13 1 0.37900 0.37893 0.32894 -0.31107 0.30864 R23 R6 R5 R7 R4 1 0.29921 -0.29472 -0.28290 -0.27997 -0.26409 RFO step: Lambda0=1.298968998D-03 Lambda=-6.73593580D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.02596990 RMS(Int)= 0.00012005 Iteration 2 RMS(Cart)= 0.00025401 RMS(Int)= 0.00001195 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 -0.00010 0.00000 0.00003 0.00002 2.05079 R2 2.05645 -0.00018 0.00000 -0.00004 -0.00005 2.05640 R3 2.60799 -0.00059 0.00000 0.00151 0.00151 2.60950 R4 6.72255 -0.00152 0.00000 -0.12757 -0.12764 6.59491 R5 7.14886 -0.00131 0.00000 -0.11893 -0.11891 7.02995 R6 7.35879 -0.00207 0.00000 -0.14773 -0.14772 7.21106 R7 7.14749 -0.00130 0.00000 -0.11842 -0.11840 7.02909 R8 7.36010 -0.00208 0.00000 -0.14758 -0.14757 7.21253 R9 2.06048 -0.00001 0.00000 0.00005 0.00005 2.06053 R10 2.62609 0.00060 0.00000 -0.00166 -0.00166 2.62443 R11 6.53414 -0.00195 0.00000 0.00700 0.00700 6.54114 R12 2.04991 0.00014 0.00000 0.00015 0.00015 2.05005 R13 6.82423 -0.00270 0.00000 -0.02617 -0.02617 6.79805 R14 2.05590 0.00011 0.00000 0.00008 0.00008 2.05598 R15 2.05071 -0.00007 0.00000 -0.00001 -0.00002 2.05069 R16 2.05649 -0.00019 0.00000 -0.00002 -0.00003 2.05646 R17 2.60794 -0.00056 0.00000 0.00151 0.00151 2.60945 R18 2.06047 -0.00001 0.00000 0.00005 0.00005 2.06052 R19 2.62604 0.00063 0.00000 -0.00165 -0.00165 2.62439 R20 2.04996 0.00010 0.00000 0.00019 0.00019 2.05015 R21 6.53318 -0.00192 0.00000 0.00705 0.00705 6.54023 R22 2.05589 0.00010 0.00000 0.00006 0.00006 2.05595 R23 6.82299 -0.00269 0.00000 -0.02487 -0.02487 6.79811 R24 6.18901 -0.00298 0.00000 -0.01646 -0.01645 6.17256 A1 2.03972 0.00004 0.00000 -0.00013 -0.00014 2.03958 A2 2.12070 -0.00007 0.00000 -0.00047 -0.00048 2.12022 A3 2.11321 0.00007 0.00000 -0.00057 -0.00058 2.11263 A4 2.04833 -0.00001 0.00000 -0.00029 -0.00030 2.04803 A5 2.18941 0.00010 0.00000 -0.00007 -0.00007 2.18934 A6 2.04531 -0.00009 0.00000 0.00033 0.00033 2.04564 A7 2.03960 0.00005 0.00000 -0.00021 -0.00022 2.03938 A8 2.12090 -0.00009 0.00000 -0.00034 -0.00035 2.12055 A9 2.11309 0.00008 0.00000 -0.00056 -0.00057 2.11252 A10 2.04843 -0.00002 0.00000 -0.00026 -0.00026 2.04816 A11 2.18937 0.00011 0.00000 -0.00007 -0.00007 2.18930 A12 2.04525 -0.00009 0.00000 0.00029 0.00029 2.04553 A13 2.11673 -0.00006 0.00000 -0.00001 -0.00001 2.11672 A14 2.10813 -0.00011 0.00000 0.00031 0.00031 2.10844 A15 2.04070 0.00002 0.00000 -0.00033 -0.00033 2.04037 A16 2.11696 -0.00008 0.00000 0.00013 0.00013 2.11708 A17 2.10811 -0.00011 0.00000 0.00030 0.00030 2.10841 A18 2.04051 0.00004 0.00000 -0.00039 -0.00039 2.04012 D1 -0.09680 0.00020 0.00000 -0.00635 -0.00633 -0.10313 D2 3.06272 0.00018 0.00000 -0.00364 -0.00362 3.05910 D3 -3.08559 -0.00009 0.00000 0.00289 0.00288 -3.08271 D4 0.07393 -0.00010 0.00000 0.00560 0.00559 0.07952 D5 -3.02140 0.00055 0.00000 -0.00435 -0.00435 -3.02575 D6 -0.08653 -0.00034 0.00000 -0.00418 -0.00418 -0.09070 D7 0.13809 0.00053 0.00000 -0.00164 -0.00164 0.13645 D8 3.07297 -0.00036 0.00000 -0.00147 -0.00146 3.07150 D9 -0.09712 0.00020 0.00000 -0.00640 -0.00638 -0.10350 D10 3.06331 0.00015 0.00000 -0.00377 -0.00375 3.05955 D11 -3.08564 -0.00009 0.00000 0.00242 0.00241 -3.08323 D12 0.07479 -0.00013 0.00000 0.00505 0.00504 0.07983 D13 -3.02231 0.00055 0.00000 -0.00431 -0.00432 -3.02662 D14 -0.08753 -0.00031 0.00000 -0.00452 -0.00452 -0.09205 D15 0.13809 0.00050 0.00000 -0.00169 -0.00169 0.13640 D16 3.07287 -0.00036 0.00000 -0.00190 -0.00189 3.07097 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.073379 0.001800 NO RMS Displacement 0.025901 0.001200 NO Predicted change in Energy=-1.296454D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.673307 1.227383 0.495215 2 1 0 1.897543 2.155849 -0.019954 3 1 0 1.534116 1.284347 1.572973 4 6 0 1.747733 0.008663 -0.149796 5 1 0 1.944229 0.020780 -1.222261 6 1 0 1.747754 -2.151952 -0.097049 7 1 0 1.435640 -1.316428 1.525515 8 6 0 -1.672999 1.228071 -0.495479 9 1 0 -1.897186 2.156850 0.019031 10 1 0 -1.532908 1.284652 -1.573173 11 6 0 -1.748291 0.009531 0.149708 12 1 0 -1.945162 0.021799 1.222100 13 1 0 -1.747878 -2.150915 0.097951 14 1 0 -1.435807 -1.316028 -1.525140 15 6 0 -1.570278 -1.230903 -0.448882 16 6 0 1.570203 -1.231657 0.449224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085233 0.000000 3 H 1.088201 1.851759 0.000000 4 C 1.380890 2.156319 2.154283 0.000000 5 H 2.116368 2.450763 3.094854 1.090384 0.000000 6 H 3.431651 4.311094 3.826587 2.161259 2.454683 7 H 2.754810 3.828647 2.603071 2.158689 3.097912 8 C 3.489877 3.719633 3.816706 3.647993 3.882022 9 H 3.720091 3.794929 3.866501 4.234222 4.567282 10 H 3.815931 3.865161 4.393731 3.796940 3.716315 11 C 3.648270 4.234097 3.798030 3.508829 3.939178 12 H 3.882669 4.567631 3.717865 3.939511 4.593720 13 H 4.824441 5.643689 4.974757 4.116364 4.482285 14 H 4.496373 5.042890 5.018037 3.712317 3.647388 15 C 4.177959 4.866195 4.477907 3.554599 3.810064 16 C 2.461631 3.435474 2.755792 1.388790 2.121876 6 7 8 9 10 6 H 0.000000 7 H 1.851548 0.000000 8 C 4.825438 4.496946 0.000000 9 H 5.644894 5.043895 1.085178 0.000000 10 H 4.975132 5.017944 1.088233 1.851632 0.000000 11 C 4.117672 3.713277 1.380860 2.156438 2.154216 12 H 4.483634 3.648662 2.116422 2.451147 3.094884 13 H 3.501067 3.587352 3.431518 4.311075 3.826486 14 H 3.587935 4.189476 2.754795 3.828605 2.602935 15 C 3.461424 3.597375 2.461559 3.435503 2.755621 16 C 1.084841 1.087978 4.178646 4.867220 4.477857 11 12 13 14 15 11 C 0.000000 12 H 1.090382 0.000000 13 H 2.161066 2.454245 0.000000 14 H 2.158673 3.097831 1.851716 0.000000 15 C 1.388768 2.121788 1.084892 1.087961 0.000000 16 C 3.555652 3.811336 3.460938 3.597406 3.266377 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731917 -1.226772 -0.210516 2 1 0 1.867102 -2.155381 0.334591 3 1 0 1.773711 -1.283565 -1.296429 4 6 0 1.698583 -0.008151 0.438105 5 1 0 1.714152 -0.020461 1.528308 6 1 0 1.708155 2.152470 0.386464 7 1 0 1.669665 1.317242 -1.265548 8 6 0 -1.732481 -1.226269 0.210416 9 1 0 -1.868404 -2.154906 -0.334351 10 1 0 -1.773419 -1.283023 1.296397 11 6 0 -1.699084 -0.007631 -0.438105 12 1 0 -1.715044 -0.019706 -1.528303 13 1 0 -1.706490 2.152810 -0.386628 14 1 0 -1.668739 1.317625 1.265610 15 6 0 -1.622550 1.232669 0.181955 16 6 0 1.623501 1.232303 -0.181874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419929 1.9928034 1.5159451 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 203.5199584221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758645. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.503961109 A.U. after 12 cycles Convg = 0.2392D-08 -V/T = 2.0109 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 -0.004461512 0.000031520 -0.001780088 2 1 -0.001481347 -0.000431816 -0.000225543 3 1 -0.001833276 -0.000027759 -0.001348689 4 6 0.000238140 0.000937215 0.000120942 5 1 -0.000027905 -0.000042518 0.000004248 6 1 -0.001289434 0.000435723 -0.000153569 7 1 -0.001890228 0.000089545 -0.001361067 8 6 0.004468078 0.000030008 0.001697880 9 1 0.001466959 -0.000412917 0.000266288 10 1 0.001823358 -0.000033235 0.001365952 11 6 -0.000170151 0.000941549 -0.000086756 12 1 0.000016987 -0.000029536 -0.000004207 13 1 0.001290366 0.000448091 0.000103810 14 1 0.001910500 0.000076952 0.001357962 15 6 0.008137380 -0.001033724 0.002614328 16 6 -0.008197915 -0.000979097 -0.002571492 ------------------------------------------------------------------- Cartesian Forces: Max 0.008197915 RMS 0.002172649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002918850 RMS 0.000918985 Search for a saddle point. Step number 41 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 39 40 41 Eigenvalues --- -0.00104 -0.00048 0.02029 0.02147 0.02229 Eigenvalues --- 0.02234 0.02264 0.02319 0.02405 0.02599 Eigenvalues --- 0.02755 0.03032 0.03352 0.03738 0.08301 Eigenvalues --- 0.11999 0.15918 0.15995 0.15995 0.15998 Eigenvalues --- 0.15999 0.16003 0.16060 0.16067 0.16883 Eigenvalues --- 0.20863 0.21418 0.23550 0.34072 0.34571 Eigenvalues --- 0.34968 0.36015 0.36489 0.36500 0.36633 Eigenvalues --- 0.36816 0.38146 0.41145 0.45185 0.47319 Eigenvalues --- 0.47654 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R5 R7 1 0.42963 0.40851 0.36150 0.34300 0.34073 R21 R11 R24 R13 R23 1 -0.30115 -0.30101 -0.21237 -0.16511 -0.14958 RFO step: Lambda0=3.430816856D-04 Lambda=-6.96885150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02451353 RMS(Int)= 0.00007939 Iteration 2 RMS(Cart)= 0.00010423 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05079 -0.00007 0.00000 -0.00004 -0.00004 2.05075 R2 2.05640 -0.00018 0.00000 0.00041 0.00041 2.05681 R3 2.60950 -0.00048 0.00000 -0.00201 -0.00200 2.60750 R4 6.59491 -0.00172 0.00000 -0.01474 -0.01474 6.58017 R5 7.02995 -0.00143 0.00000 -0.00718 -0.00717 7.02278 R6 7.21106 -0.00213 0.00000 -0.01799 -0.01798 7.19308 R7 7.02909 -0.00142 0.00000 -0.00717 -0.00717 7.02192 R8 7.21253 -0.00214 0.00000 -0.00756 -0.00756 7.20497 R9 2.06053 -0.00001 0.00000 -0.00005 -0.00005 2.06048 R10 2.62443 0.00049 0.00000 0.00202 0.00203 2.62646 R11 6.54114 -0.00193 0.00000 -0.14070 -0.14068 6.40046 R12 2.05005 0.00014 0.00000 -0.00042 -0.00043 2.04962 R13 6.79805 -0.00269 0.00000 -0.12815 -0.12813 6.66992 R14 2.05598 0.00007 0.00000 0.00018 0.00017 2.05615 R15 2.05069 -0.00003 0.00000 -0.00017 -0.00017 2.05052 R16 2.05646 -0.00020 0.00000 0.00037 0.00036 2.05683 R17 2.60945 -0.00045 0.00000 -0.00206 -0.00206 2.60739 R18 2.06052 -0.00001 0.00000 -0.00005 -0.00005 2.06048 R19 2.62439 0.00052 0.00000 0.00208 0.00208 2.62647 R20 2.05015 0.00009 0.00000 -0.00030 -0.00031 2.04984 R21 6.54023 -0.00191 0.00000 -0.14017 -0.14014 6.40009 R22 2.05595 0.00007 0.00000 0.00024 0.00024 2.05618 R23 6.79811 -0.00268 0.00000 -0.11920 -0.11919 6.67893 R24 6.17256 -0.00292 0.00000 -0.13475 -0.13483 6.03773 A1 2.03958 0.00003 0.00000 -0.00043 -0.00044 2.03914 A2 2.12022 -0.00008 0.00000 0.00077 0.00077 2.12100 A3 2.11263 0.00006 0.00000 0.00021 0.00021 2.11284 A4 2.04803 -0.00001 0.00000 0.00045 0.00044 2.04847 A5 2.18934 0.00011 0.00000 -0.00073 -0.00073 2.18861 A6 2.04564 -0.00010 0.00000 0.00015 0.00014 2.04578 A7 2.03938 0.00005 0.00000 -0.00048 -0.00049 2.03890 A8 2.12055 -0.00011 0.00000 0.00134 0.00133 2.12188 A9 2.11252 0.00007 0.00000 0.00025 0.00024 2.11276 A10 2.04816 -0.00003 0.00000 0.00058 0.00057 2.04874 A11 2.18930 0.00012 0.00000 -0.00072 -0.00073 2.18857 A12 2.04553 -0.00009 0.00000 0.00000 0.00000 2.04553 A13 2.11672 -0.00005 0.00000 -0.00095 -0.00098 2.11574 A14 2.10844 -0.00009 0.00000 -0.00150 -0.00153 2.10691 A15 2.04037 0.00001 0.00000 -0.00030 -0.00033 2.04003 A16 2.11708 -0.00009 0.00000 -0.00031 -0.00033 2.11675 A17 2.10841 -0.00009 0.00000 -0.00140 -0.00141 2.10700 A18 2.04012 0.00004 0.00000 -0.00032 -0.00034 2.03978 D1 -0.10313 0.00012 0.00000 0.00490 0.00490 -0.09823 D2 3.05910 0.00009 0.00000 0.01274 0.01274 3.07184 D3 -3.08271 -0.00003 0.00000 0.00081 0.00081 -3.08190 D4 0.07952 -0.00006 0.00000 0.00865 0.00865 0.08817 D5 -3.02575 0.00050 0.00000 0.00145 0.00143 -3.02433 D6 -0.09070 -0.00031 0.00000 -0.01041 -0.01039 -0.10110 D7 0.13645 0.00047 0.00000 0.00927 0.00925 0.14571 D8 3.07150 -0.00034 0.00000 -0.00258 -0.00257 3.06894 D9 -0.10350 0.00012 0.00000 0.00331 0.00332 -0.10018 D10 3.05955 0.00007 0.00000 0.01123 0.01124 3.07079 D11 -3.08323 -0.00002 0.00000 -0.00493 -0.00494 -3.08817 D12 0.07983 -0.00008 0.00000 0.00299 0.00299 0.08281 D13 -3.02662 0.00050 0.00000 -0.00071 -0.00074 -3.02736 D14 -0.09205 -0.00028 0.00000 -0.01664 -0.01663 -0.10868 D15 0.13640 0.00045 0.00000 0.00719 0.00717 0.14357 D16 3.07097 -0.00033 0.00000 -0.00874 -0.00872 3.06225 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.077099 0.001800 NO RMS Displacement 0.024535 0.001200 NO Predicted change in Energy=-1.746782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.669090 1.226523 0.497998 2 1 0 1.896789 2.156827 -0.012265 3 1 0 1.531140 1.278638 1.576380 4 6 0 1.732962 0.011912 -0.153595 5 1 0 1.929514 0.028100 -1.225968 6 1 0 1.706954 -2.149373 -0.112119 7 1 0 1.402517 -1.318712 1.514038 8 6 0 -1.667561 1.225623 -0.497797 9 1 0 -1.895909 2.156358 0.011125 10 1 0 -1.522725 1.277790 -1.575281 11 6 0 -1.733823 0.011011 0.153423 12 1 0 -1.931350 0.026947 1.225621 13 1 0 -1.707600 -2.149794 0.113301 14 1 0 -1.408871 -1.320223 -1.514763 15 6 0 -1.536898 -1.231280 -0.437902 16 6 0 1.535783 -1.230304 0.437788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085210 0.000000 3 H 1.088418 1.851677 0.000000 4 C 1.379830 2.155800 2.153633 0.000000 5 H 2.115679 2.450638 3.094463 1.090358 0.000000 6 H 3.430794 4.311539 3.825336 2.161840 2.455928 7 H 2.753474 3.827960 2.601280 2.158878 3.098268 8 C 3.482075 3.715841 3.812703 3.626999 3.860472 9 H 3.716296 3.792770 3.868473 4.218351 4.549038 10 H 3.806415 3.861192 4.388515 3.771358 3.688048 11 C 3.629879 4.220584 3.780433 3.480354 3.914467 12 H 3.864141 4.552296 3.698459 3.915309 4.573463 13 H 4.790568 5.617328 4.938034 4.072060 4.445836 14 H 4.473362 5.027402 4.995288 3.674028 3.611951 15 C 4.146693 4.842586 4.446333 3.509750 3.771352 16 C 2.461177 3.435917 2.755213 1.389861 2.122897 6 7 8 9 10 6 H 0.000000 7 H 1.851234 0.000000 8 C 4.788183 4.466150 0.000000 9 H 5.615615 5.021401 1.085087 0.000000 10 H 4.931239 4.984251 1.088426 1.851441 0.000000 11 C 4.071452 3.668251 1.379769 2.156163 2.153535 12 H 4.445579 3.606750 2.115793 2.451663 3.094614 13 H 3.421987 3.510781 3.430523 4.311479 3.825418 14 H 3.516144 4.132498 2.753629 3.827814 2.601211 15 C 3.386976 3.529571 2.461104 3.436074 2.754862 16 C 1.084614 1.088067 4.143465 4.840251 4.438181 11 12 13 14 15 11 C 0.000000 12 H 1.090358 0.000000 13 H 2.161336 2.454694 0.000000 14 H 2.158847 3.097992 1.851491 0.000000 15 C 1.389867 2.122742 1.084727 1.088086 0.000000 16 C 3.508853 3.771255 3.386781 3.534336 3.195028 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729872 -1.223097 0.215348 2 1 0 -1.871108 -2.153320 -0.325410 3 1 0 -1.772179 -1.275013 1.301704 4 6 0 -1.683775 -0.008628 -0.438006 5 1 0 -1.700333 -0.024949 -1.528116 6 1 0 -1.662572 2.152641 -0.393103 7 1 0 -1.632120 1.322176 1.261124 8 6 0 1.725499 -1.226112 -0.215058 9 1 0 1.865521 -2.156929 0.324745 10 1 0 1.760750 -1.278470 -1.301652 11 6 0 1.684532 -0.011362 0.437985 12 1 0 1.702045 -0.027166 1.528087 13 1 0 1.667714 2.149457 0.393778 14 1 0 1.641355 1.319684 -1.261154 15 6 0 1.589473 1.230949 -0.177934 16 6 0 -1.585703 1.233565 0.177666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472676 2.0322798 1.5394618 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 204.2078044857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758499. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.505735405 A.U. after 16 cycles Convg = 0.6250D-08 -V/T = 2.0109 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 -0.004119424 -0.000300769 -0.001760169 2 1 -0.001310628 -0.000422790 -0.000243880 3 1 -0.001927537 -0.000020134 -0.001471037 4 6 -0.000002834 0.001633371 0.000105418 5 1 -0.000000733 -0.000074779 -0.000004742 6 1 -0.001082293 0.000341835 -0.000176177 7 1 -0.001951195 0.000082969 -0.001434839 8 6 0.004277655 -0.000293650 0.001641807 9 1 0.001287876 -0.000384914 0.000339112 10 1 0.001741602 -0.000043331 0.001458405 11 6 0.000069220 0.001682842 -0.000067407 12 1 -0.000016947 -0.000043630 0.000003953 13 1 0.001088295 0.000364652 0.000071632 14 1 0.002147154 0.000064810 0.001464360 15 6 0.008844404 -0.001319141 0.002740417 16 6 -0.009044614 -0.001267341 -0.002666852 ------------------------------------------------------------------- Cartesian Forces: Max 0.009044614 RMS 0.002304688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003272663 RMS 0.000987749 Search for a saddle point. Step number 42 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 40 41 42 Eigenvalues --- -0.00157 -0.00073 0.02028 0.02162 0.02230 Eigenvalues --- 0.02235 0.02263 0.02321 0.02405 0.02598 Eigenvalues --- 0.02751 0.03046 0.03353 0.03736 0.08294 Eigenvalues --- 0.11990 0.15882 0.15993 0.15995 0.15997 Eigenvalues --- 0.15998 0.16004 0.16059 0.16067 0.16880 Eigenvalues --- 0.20864 0.21365 0.23547 0.34022 0.34552 Eigenvalues --- 0.34960 0.36006 0.36488 0.36500 0.36633 Eigenvalues --- 0.36815 0.38144 0.41139 0.45157 0.47312 Eigenvalues --- 0.47651 0.486711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R13 R23 1 0.42620 0.42115 0.39570 0.34741 0.32659 R8 R6 R7 R5 R4 1 -0.24629 -0.21808 -0.21419 -0.21250 -0.20350 RFO step: Lambda0=2.489492603D-03 Lambda=-6.77055853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.236 Iteration 1 RMS(Cart)= 0.02566195 RMS(Int)= 0.00014343 Iteration 2 RMS(Cart)= 0.00029943 RMS(Int)= 0.00001640 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05075 -0.00006 0.00000 0.00010 0.00010 2.05085 R2 2.05681 -0.00026 0.00000 -0.00021 -0.00022 2.05660 R3 2.60750 -0.00080 0.00000 0.00221 0.00221 2.60971 R4 6.58017 -0.00173 0.00000 -0.12717 -0.12725 6.45292 R5 7.02278 -0.00127 0.00000 -0.11630 -0.11627 6.90651 R6 7.19308 -0.00209 0.00000 -0.14415 -0.14413 7.04895 R7 7.02192 -0.00132 0.00000 -0.11593 -0.11591 6.90602 R8 7.20497 -0.00220 0.00000 -0.14796 -0.14795 7.05702 R9 2.06048 0.00000 0.00000 0.00008 0.00008 2.06055 R10 2.62646 0.00088 0.00000 -0.00225 -0.00225 2.62420 R11 6.40046 -0.00193 0.00000 0.04168 0.04167 6.44213 R12 2.04962 0.00027 0.00000 0.00036 0.00036 2.04998 R13 6.66992 -0.00284 0.00000 -0.00108 -0.00108 6.66884 R14 2.05615 0.00008 0.00000 -0.00002 -0.00002 2.05613 R15 2.05052 0.00001 0.00000 0.00015 0.00014 2.05065 R16 2.05683 -0.00032 0.00000 -0.00018 -0.00019 2.05664 R17 2.60739 -0.00079 0.00000 0.00223 0.00223 2.60961 R18 2.06048 0.00001 0.00000 0.00008 0.00008 2.06055 R19 2.62647 0.00095 0.00000 -0.00227 -0.00227 2.62420 R20 2.04984 0.00021 0.00000 0.00032 0.00032 2.05015 R21 6.40009 -0.00196 0.00000 0.04150 0.04149 6.44158 R22 2.05618 0.00013 0.00000 -0.00005 -0.00005 2.05613 R23 6.67893 -0.00295 0.00000 -0.00355 -0.00355 6.67538 R24 6.03773 -0.00327 0.00000 0.01406 0.01409 6.05182 A1 2.03914 0.00006 0.00000 -0.00014 -0.00016 2.03898 A2 2.12100 -0.00014 0.00000 -0.00085 -0.00087 2.12013 A3 2.11284 0.00010 0.00000 -0.00073 -0.00075 2.11209 A4 2.04847 -0.00002 0.00000 -0.00038 -0.00038 2.04809 A5 2.18861 0.00020 0.00000 0.00012 0.00012 2.18873 A6 2.04578 -0.00018 0.00000 0.00025 0.00025 2.04603 A7 2.03890 0.00012 0.00000 -0.00016 -0.00019 2.03871 A8 2.12188 -0.00022 0.00000 -0.00096 -0.00099 2.12089 A9 2.11276 0.00012 0.00000 -0.00073 -0.00075 2.11200 A10 2.04874 -0.00005 0.00000 -0.00040 -0.00040 2.04833 A11 2.18857 0.00021 0.00000 0.00012 0.00012 2.18869 A12 2.04553 -0.00015 0.00000 0.00027 0.00027 2.04580 A13 2.11574 -0.00007 0.00000 0.00029 0.00029 2.11603 A14 2.10691 -0.00009 0.00000 0.00077 0.00077 2.10768 A15 2.04003 -0.00002 0.00000 -0.00025 -0.00025 2.03978 A16 2.11675 -0.00015 0.00000 0.00013 0.00012 2.11687 A17 2.10700 -0.00008 0.00000 0.00072 0.00072 2.10772 A18 2.03978 0.00005 0.00000 -0.00030 -0.00030 2.03948 D1 -0.09823 0.00013 0.00000 -0.00949 -0.00948 -0.10771 D2 3.07184 -0.00004 0.00000 -0.00900 -0.00898 3.06286 D3 -3.08190 -0.00001 0.00000 0.00369 0.00368 -3.07822 D4 0.08817 -0.00018 0.00000 0.00418 0.00418 0.09235 D5 -3.02433 0.00073 0.00000 -0.00469 -0.00469 -3.02902 D6 -0.10110 -0.00029 0.00000 -0.00173 -0.00173 -0.10283 D7 0.14571 0.00057 0.00000 -0.00420 -0.00419 0.14152 D8 3.06894 -0.00046 0.00000 -0.00123 -0.00123 3.06771 D9 -0.10018 0.00018 0.00000 -0.00905 -0.00902 -0.10921 D10 3.07079 -0.00001 0.00000 -0.00866 -0.00864 3.06216 D11 -3.08817 0.00007 0.00000 0.00556 0.00554 -3.08263 D12 0.08281 -0.00011 0.00000 0.00594 0.00593 0.08874 D13 -3.02736 0.00078 0.00000 -0.00392 -0.00392 -3.03128 D14 -0.10868 -0.00019 0.00000 0.00043 0.00043 -0.10825 D15 0.14357 0.00059 0.00000 -0.00353 -0.00352 0.14005 D16 3.06225 -0.00038 0.00000 0.00083 0.00083 3.06308 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.074601 0.001800 NO RMS Displacement 0.025583 0.001200 NO Predicted change in Energy=-9.771693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639094 1.228388 0.480061 2 1 0 1.868741 2.155668 -0.034922 3 1 0 1.491663 1.288039 1.556681 4 6 0 1.726594 0.007591 -0.159589 5 1 0 1.935070 0.016664 -1.229833 6 1 0 1.724480 -2.152575 -0.099787 7 1 0 1.395724 -1.311523 1.516242 8 6 0 -1.637911 1.227911 -0.479978 9 1 0 -1.867821 2.155637 0.033868 10 1 0 -1.485810 1.287416 -1.555980 11 6 0 -1.727196 0.007192 0.159465 12 1 0 -1.936171 0.016130 1.229613 13 1 0 -1.725075 -2.152579 0.100896 14 1 0 -1.400447 -1.312448 -1.516733 15 6 0 -1.539859 -1.230981 -0.440722 16 6 0 1.538938 -1.230488 0.440700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085261 0.000000 3 H 1.088304 1.851531 0.000000 4 C 1.380998 2.156382 2.154141 0.000000 5 H 2.116511 2.451031 3.094781 1.090398 0.000000 6 H 3.431388 4.311145 3.825691 2.160994 2.454984 7 H 2.753915 3.827697 2.601645 2.158227 3.097726 8 C 3.414739 3.654506 3.734412 3.593289 3.846505 9 H 3.654768 3.737194 3.789171 4.191819 4.542480 10 H 3.730144 3.784242 4.307436 3.729263 3.663824 11 C 3.595276 4.193387 3.735483 3.468495 3.916942 12 H 3.848885 4.544669 3.670800 3.917371 4.586434 13 H 4.784594 5.612035 4.929966 4.080221 4.457927 14 H 4.436423 4.991110 4.957087 3.655507 3.602017 15 C 4.123358 4.822097 4.418734 3.504684 3.775506 16 C 2.461230 3.435263 2.755108 1.388668 2.122025 6 7 8 9 10 6 H 0.000000 7 H 1.851216 0.000000 8 C 4.783085 4.431316 0.000000 9 H 5.610987 4.986918 1.085159 0.000000 10 H 4.925443 4.949370 1.088327 1.851312 0.000000 11 C 4.079935 3.651367 1.380947 2.156702 2.154064 12 H 4.457684 3.598102 2.116618 2.451931 3.094918 13 H 3.455387 3.528450 3.431141 4.311101 3.825709 14 H 3.532523 4.125229 2.754029 3.827586 2.601561 15 C 3.409029 3.529000 2.461160 3.435401 2.754822 16 C 1.084803 1.088057 4.121134 4.820514 4.413125 11 12 13 14 15 11 C 0.000000 12 H 1.090397 0.000000 13 H 2.160566 2.453948 0.000000 14 H 2.158207 3.097505 1.851467 0.000000 15 C 1.388666 2.121879 1.084895 1.088059 0.000000 16 C 3.504080 3.775290 3.408738 3.532457 3.202483 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.695812 -1.226070 -0.211090 2 1 0 1.840558 -2.153317 0.333937 3 1 0 1.723030 -1.285555 -1.297426 4 6 0 1.678679 -0.005371 0.434476 5 1 0 1.712789 -0.014565 1.524302 6 1 0 1.684600 2.154807 0.375399 7 1 0 1.619939 1.313928 -1.272551 8 6 0 -1.692756 -1.228136 0.210867 9 1 0 -1.836583 -2.155895 -0.333329 10 1 0 -1.715177 -1.287803 1.297325 11 6 0 -1.679209 -0.007320 -0.434455 12 1 0 -1.713813 -0.016138 -1.524267 13 1 0 -1.688095 2.152437 -0.376015 14 1 0 -1.626532 1.312131 1.272628 15 6 0 -1.591480 1.230835 0.188176 16 6 0 1.588835 1.232725 -0.187975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3430056 2.0605821 1.5548188 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 204.6155525792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758207. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506712639 A.U. after 16 cycles Convg = 0.5949D-08 -V/T = 2.0109 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 -0.004737767 -0.000090873 -0.001861427 2 1 -0.001430752 -0.000446890 -0.000239946 3 1 -0.001925059 -0.000030755 -0.001463068 4 6 0.000076865 0.001219282 0.000113445 5 1 -0.000008837 -0.000060905 -0.000003734 6 1 -0.001195859 0.000390048 -0.000175136 7 1 -0.001937113 0.000076280 -0.001447590 8 6 0.004846365 -0.000082311 0.001747175 9 1 0.001410001 -0.000418651 0.000322467 10 1 0.001796928 -0.000049731 0.001463080 11 6 -0.000017939 0.001259123 -0.000078575 12 1 -0.000004802 -0.000032767 0.000003418 13 1 0.001201988 0.000406631 0.000084597 14 1 0.002076230 0.000056071 0.001465141 15 6 0.008444824 -0.001119810 0.002694802 16 6 -0.008595073 -0.001074741 -0.002624650 ------------------------------------------------------------------- Cartesian Forces: Max 0.008595073 RMS 0.002276026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003112000 RMS 0.000970895 Search for a saddle point. Step number 43 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 41 42 43 Eigenvalues --- -0.00135 -0.00059 0.02027 0.02073 0.02230 Eigenvalues --- 0.02235 0.02262 0.02323 0.02406 0.02596 Eigenvalues --- 0.02721 0.03038 0.03353 0.03672 0.08285 Eigenvalues --- 0.11997 0.15918 0.15995 0.15997 0.15997 Eigenvalues --- 0.15998 0.16002 0.16062 0.16067 0.16876 Eigenvalues --- 0.20864 0.21307 0.23539 0.34093 0.34507 Eigenvalues --- 0.34941 0.35987 0.36487 0.36500 0.36637 Eigenvalues --- 0.36818 0.38145 0.41147 0.45137 0.47307 Eigenvalues --- 0.47644 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R8 R6 R24 1 0.38260 0.37902 -0.36325 -0.33123 0.31166 R4 R7 R5 R13 R23 1 -0.29840 -0.28140 -0.28050 0.24664 0.22140 RFO step: Lambda0=4.847260138D-04 Lambda=-7.31678910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02447559 RMS(Int)= 0.00007939 Iteration 2 RMS(Cart)= 0.00016427 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05085 -0.00004 0.00000 0.00012 0.00011 2.05096 R2 2.05660 -0.00022 0.00000 -0.00005 -0.00005 2.05654 R3 2.60971 -0.00062 0.00000 0.00093 0.00093 2.61063 R4 6.45292 -0.00190 0.00000 -0.12518 -0.12524 6.32768 R5 6.90651 -0.00144 0.00000 -0.11206 -0.11204 6.79447 R6 7.04895 -0.00220 0.00000 -0.14017 -0.14016 6.90879 R7 6.90602 -0.00148 0.00000 -0.11125 -0.11123 6.79479 R8 7.05702 -0.00227 0.00000 -0.13890 -0.13889 6.91813 R9 2.06055 0.00000 0.00000 0.00006 0.00006 2.06062 R10 2.62420 0.00063 0.00000 -0.00112 -0.00112 2.62309 R11 6.44213 -0.00193 0.00000 -0.02489 -0.02489 6.41724 R12 2.04998 0.00021 0.00000 0.00021 0.00021 2.05019 R13 6.66884 -0.00277 0.00000 -0.05791 -0.05791 6.61093 R14 2.05613 0.00004 0.00000 0.00005 0.00005 2.05618 R15 2.05065 0.00002 0.00000 0.00009 0.00008 2.05074 R16 2.05664 -0.00027 0.00000 -0.00008 -0.00008 2.05656 R17 2.60961 -0.00061 0.00000 0.00091 0.00091 2.61052 R18 2.06055 0.00000 0.00000 0.00007 0.00007 2.06062 R19 2.62420 0.00069 0.00000 -0.00108 -0.00107 2.62312 R20 2.05015 0.00016 0.00000 0.00023 0.00023 2.05039 R21 6.44158 -0.00195 0.00000 -0.02433 -0.02433 6.41725 R22 2.05613 0.00008 0.00000 0.00008 0.00008 2.05621 R23 6.67538 -0.00285 0.00000 -0.05606 -0.05606 6.61932 R24 6.05182 -0.00311 0.00000 -0.04886 -0.04885 6.00296 A1 2.03898 0.00005 0.00000 -0.00032 -0.00034 2.03864 A2 2.12013 -0.00012 0.00000 -0.00067 -0.00069 2.11944 A3 2.11209 0.00008 0.00000 -0.00054 -0.00055 2.11154 A4 2.04809 -0.00002 0.00000 -0.00018 -0.00018 2.04791 A5 2.18873 0.00017 0.00000 -0.00002 -0.00002 2.18871 A6 2.04603 -0.00015 0.00000 0.00011 0.00011 2.04613 A7 2.03871 0.00010 0.00000 -0.00030 -0.00031 2.03840 A8 2.12089 -0.00019 0.00000 -0.00061 -0.00062 2.12027 A9 2.11200 0.00010 0.00000 -0.00049 -0.00050 2.11150 A10 2.04833 -0.00005 0.00000 -0.00019 -0.00019 2.04814 A11 2.18869 0.00018 0.00000 -0.00001 -0.00001 2.18869 A12 2.04580 -0.00012 0.00000 0.00011 0.00010 2.04590 A13 2.11603 -0.00006 0.00000 -0.00032 -0.00033 2.11570 A14 2.10768 -0.00007 0.00000 0.00003 0.00003 2.10771 A15 2.03978 -0.00002 0.00000 -0.00051 -0.00052 2.03926 A16 2.11687 -0.00014 0.00000 -0.00026 -0.00026 2.11661 A17 2.10772 -0.00006 0.00000 0.00006 0.00006 2.10778 A18 2.03948 0.00004 0.00000 -0.00047 -0.00047 2.03901 D1 -0.10771 0.00008 0.00000 -0.00673 -0.00672 -0.11442 D2 3.06286 -0.00004 0.00000 -0.00306 -0.00304 3.05982 D3 -3.07822 0.00002 0.00000 0.00413 0.00412 -3.07410 D4 0.09235 -0.00010 0.00000 0.00780 0.00779 0.10014 D5 -3.02902 0.00061 0.00000 -0.00214 -0.00215 -3.03116 D6 -0.10283 -0.00028 0.00000 -0.00590 -0.00590 -0.10873 D7 0.14152 0.00049 0.00000 0.00153 0.00153 0.14305 D8 3.06771 -0.00039 0.00000 -0.00222 -0.00222 3.06549 D9 -0.10921 0.00012 0.00000 -0.00688 -0.00687 -0.11607 D10 3.06216 -0.00002 0.00000 -0.00328 -0.00326 3.05889 D11 -3.08263 0.00008 0.00000 0.00317 0.00316 -3.07947 D12 0.08874 -0.00006 0.00000 0.00677 0.00676 0.09550 D13 -3.03128 0.00065 0.00000 -0.00223 -0.00223 -3.03351 D14 -0.10825 -0.00020 0.00000 -0.00671 -0.00671 -0.11496 D15 0.14005 0.00051 0.00000 0.00137 0.00137 0.14142 D16 3.06308 -0.00034 0.00000 -0.00311 -0.00311 3.05997 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.071763 0.001800 NO RMS Displacement 0.024453 0.001200 NO Predicted change in Energy=-1.785196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609136 1.229631 0.464934 2 1 0 1.842109 2.154815 -0.052443 3 1 0 1.454662 1.294150 1.540257 4 6 0 1.712981 0.005236 -0.166400 5 1 0 1.931678 0.009622 -1.234667 6 1 0 1.722681 -2.153949 -0.094768 7 1 0 1.374810 -1.306055 1.513495 8 6 0 -1.607674 1.228713 -0.464767 9 1 0 -1.840694 2.154392 0.051458 10 1 0 -1.447835 1.293117 -1.539321 11 6 0 -1.713463 0.004405 0.166284 12 1 0 -1.932462 0.008656 1.234490 13 1 0 -1.723700 -2.154384 0.095858 14 1 0 -1.380935 -1.307447 -1.514291 15 6 0 -1.527165 -1.230911 -0.438780 16 6 0 1.525885 -1.229947 0.438642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085320 0.000000 3 H 1.088276 1.851365 0.000000 4 C 1.381488 2.156466 2.154230 0.000000 5 H 2.116861 2.451026 3.094796 1.090432 0.000000 6 H 3.431439 4.310627 3.825510 2.160395 2.454403 7 H 2.753923 3.827290 2.601569 2.157752 3.097338 8 C 3.348464 3.595647 3.660916 3.551431 3.821772 9 H 3.595479 3.684268 3.716976 4.158717 4.526030 10 H 3.655973 3.711746 4.231819 3.678899 3.627848 11 C 3.553876 4.161033 3.686226 3.442557 3.905092 12 H 3.824384 4.528750 3.635739 3.905350 4.585664 13 H 4.763987 5.595192 4.907205 4.067371 4.451405 14 H 4.392564 4.950986 4.913164 3.621085 3.575789 15 C 4.087463 4.792118 4.379933 3.478620 3.759781 16 C 2.461127 3.434788 2.754940 1.388077 2.121594 6 7 8 9 10 6 H 0.000000 7 H 1.851066 0.000000 8 C 4.761362 4.385634 0.000000 9 H 5.592926 4.944867 1.085204 0.000000 10 H 4.901139 4.903336 1.088285 1.851137 0.000000 11 C 4.066168 3.615206 1.381429 2.156807 2.154165 12 H 4.450152 3.569924 2.116955 2.451972 3.094953 13 H 3.451648 3.511427 3.431196 4.310593 3.825595 14 H 3.516254 4.094096 2.754091 3.827176 2.601545 15 C 3.395857 3.498355 2.461078 3.434953 2.754668 16 C 1.084913 1.088083 4.084158 4.789312 4.372779 11 12 13 14 15 11 C 0.000000 12 H 1.090432 0.000000 13 H 2.159962 2.453326 0.000000 14 H 2.157745 3.097113 1.851315 0.000000 15 C 1.388097 2.121467 1.085019 1.088102 0.000000 16 C 3.477237 3.758679 3.395863 3.502792 3.176631 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.663397 -1.226855 -0.208844 2 1 0 1.814068 -2.151920 0.338398 3 1 0 1.678322 -1.291239 -1.295111 4 6 0 1.666215 -0.002526 0.431093 5 1 0 1.715911 -0.006971 1.520383 6 1 0 1.684383 2.156690 0.362079 7 1 0 1.592185 1.308865 -1.280827 8 6 0 -1.658939 -1.229933 0.208630 9 1 0 -1.807634 -2.155730 -0.337682 10 1 0 -1.668290 -1.294467 1.294959 11 6 0 -1.666633 -0.005564 -0.431063 12 1 0 -1.716626 -0.009756 -1.520341 13 1 0 -1.690278 2.153191 -0.362855 14 1 0 -1.601402 1.306180 1.280934 15 6 0 -1.578290 1.229789 0.195763 16 6 0 1.574143 1.232616 -0.195568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3422858 2.1071759 1.5808125 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 205.3393952976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758047. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508502753 A.U. after 12 cycles Convg = 0.2912D-08 -V/T = 2.0109 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 -0.005221110 0.000062867 -0.001924341 2 1 -0.001476809 -0.000466548 -0.000227721 3 1 -0.001972046 -0.000036348 -0.001500493 4 6 0.000147492 0.000993996 0.000065098 5 1 -0.000002781 -0.000057491 -0.000005234 6 1 -0.001245223 0.000402096 -0.000173820 7 1 -0.001954816 0.000067271 -0.001486042 8 6 0.005358920 0.000075202 0.001815896 9 1 0.001449709 -0.000433600 0.000316118 10 1 0.001814937 -0.000057493 0.001488246 11 6 -0.000098616 0.001036745 -0.000036565 12 1 -0.000010765 -0.000029280 0.000004337 13 1 0.001258526 0.000424877 0.000079348 14 1 0.002122630 0.000047099 0.001515540 15 6 0.008349988 -0.001028970 0.002739022 16 6 -0.008520035 -0.001000422 -0.002669391 ------------------------------------------------------------------- Cartesian Forces: Max 0.008520035 RMS 0.002313634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003077126 RMS 0.000983364 Search for a saddle point. Step number 44 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 42 43 44 Eigenvalues --- -0.00110 -0.00057 0.01953 0.02030 0.02230 Eigenvalues --- 0.02236 0.02261 0.02326 0.02406 0.02593 Eigenvalues --- 0.02681 0.03044 0.03353 0.03600 0.08250 Eigenvalues --- 0.12000 0.15931 0.15994 0.15996 0.15997 Eigenvalues --- 0.15998 0.16002 0.16063 0.16067 0.16865 Eigenvalues --- 0.20863 0.21228 0.23502 0.34124 0.34451 Eigenvalues --- 0.34918 0.35964 0.36487 0.36500 0.36640 Eigenvalues --- 0.36821 0.38137 0.41151 0.45108 0.47305 Eigenvalues --- 0.47628 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R7 R5 1 0.45625 0.42181 0.37103 0.32430 0.32317 R11 R21 R24 R13 R23 1 -0.30873 -0.30574 -0.20497 -0.12015 -0.09133 RFO step: Lambda0=8.837386006D-04 Lambda=-7.41216066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.249 Iteration 1 RMS(Cart)= 0.02529423 RMS(Int)= 0.00010485 Iteration 2 RMS(Cart)= 0.00015269 RMS(Int)= 0.00002475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05096 -0.00002 0.00000 -0.00007 -0.00007 2.05089 R2 2.05654 -0.00019 0.00000 0.00030 0.00031 2.05685 R3 2.61063 -0.00046 0.00000 -0.00334 -0.00333 2.60730 R4 6.32768 -0.00205 0.00000 0.00509 0.00508 6.33276 R5 6.79447 -0.00152 0.00000 0.00430 0.00431 6.79879 R6 6.90879 -0.00229 0.00000 0.00943 0.00945 6.91824 R7 6.79479 -0.00158 0.00000 0.00591 0.00591 6.80069 R8 6.91813 -0.00238 0.00000 0.02289 0.02288 6.94101 R9 2.06062 0.00000 0.00000 -0.00002 -0.00002 2.06060 R10 2.62309 0.00055 0.00000 0.00308 0.00309 2.62617 R11 6.41724 -0.00191 0.00000 -0.14834 -0.14832 6.26892 R12 2.05019 0.00020 0.00000 -0.00029 -0.00029 2.04990 R13 6.61093 -0.00281 0.00000 -0.11763 -0.11761 6.49333 R14 2.05618 0.00003 0.00000 0.00035 0.00034 2.05652 R15 2.05074 0.00003 0.00000 -0.00021 -0.00021 2.05053 R16 2.05656 -0.00025 0.00000 0.00015 0.00014 2.05670 R17 2.61052 -0.00046 0.00000 -0.00345 -0.00346 2.60707 R18 2.06062 0.00001 0.00000 -0.00002 -0.00002 2.06060 R19 2.62312 0.00060 0.00000 0.00321 0.00320 2.62633 R20 2.05039 0.00014 0.00000 -0.00016 -0.00017 2.05022 R21 6.41725 -0.00195 0.00000 -0.14609 -0.14606 6.27119 R22 2.05621 0.00007 0.00000 0.00056 0.00056 2.05677 R23 6.61932 -0.00291 0.00000 -0.10614 -0.10613 6.51318 R24 6.00296 -0.00308 0.00000 -0.13895 -0.13903 5.86393 A1 2.03864 0.00004 0.00000 -0.00014 -0.00015 2.03849 A2 2.11944 -0.00012 0.00000 0.00052 0.00051 2.11995 A3 2.11154 0.00008 0.00000 0.00083 0.00082 2.11235 A4 2.04791 -0.00001 0.00000 0.00041 0.00041 2.04832 A5 2.18871 0.00014 0.00000 0.00004 0.00004 2.18875 A6 2.04613 -0.00013 0.00000 -0.00063 -0.00063 2.04550 A7 2.03840 0.00010 0.00000 0.00010 0.00008 2.03848 A8 2.12027 -0.00019 0.00000 0.00095 0.00092 2.12119 A9 2.11150 0.00009 0.00000 0.00099 0.00096 2.11247 A10 2.04814 -0.00004 0.00000 0.00043 0.00043 2.04857 A11 2.18869 0.00015 0.00000 0.00005 0.00004 2.18873 A12 2.04590 -0.00011 0.00000 -0.00066 -0.00067 2.04524 A13 2.11570 -0.00005 0.00000 -0.00156 -0.00163 2.11408 A14 2.10771 -0.00006 0.00000 -0.00191 -0.00197 2.10573 A15 2.03926 -0.00003 0.00000 -0.00071 -0.00078 2.03848 A16 2.11661 -0.00013 0.00000 -0.00101 -0.00104 2.11557 A17 2.10778 -0.00005 0.00000 -0.00161 -0.00164 2.10613 A18 2.03901 0.00003 0.00000 -0.00041 -0.00045 2.03856 D1 -0.11442 0.00002 0.00000 0.00798 0.00798 -0.10644 D2 3.05982 -0.00007 0.00000 0.01435 0.01435 3.07417 D3 -3.07410 0.00004 0.00000 -0.00005 -0.00004 -3.07414 D4 0.10014 -0.00005 0.00000 0.00631 0.00633 0.10647 D5 -3.03116 0.00054 0.00000 0.00745 0.00744 -3.02373 D6 -0.10873 -0.00029 0.00000 -0.00915 -0.00913 -0.11785 D7 0.14305 0.00044 0.00000 0.01380 0.01378 0.15683 D8 3.06549 -0.00038 0.00000 -0.00281 -0.00278 3.06270 D9 -0.11607 0.00007 0.00000 0.00655 0.00656 -0.10951 D10 3.05889 -0.00004 0.00000 0.01314 0.01316 3.07205 D11 -3.07947 0.00011 0.00000 -0.00731 -0.00734 -3.08680 D12 0.09550 0.00001 0.00000 -0.00072 -0.00074 0.09476 D13 -3.03351 0.00059 0.00000 0.00518 0.00515 -3.02837 D14 -0.11496 -0.00021 0.00000 -0.01728 -0.01728 -0.13224 D15 0.14142 0.00048 0.00000 0.01175 0.01171 0.15313 D16 3.05997 -0.00032 0.00000 -0.01072 -0.01071 3.04926 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.082238 0.001800 NO RMS Displacement 0.025327 0.001200 NO Predicted change in Energy=-1.598060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609679 1.229298 0.471069 2 1 0 1.843815 2.155662 -0.043592 3 1 0 1.461770 1.289945 1.547706 4 6 0 1.695218 0.009212 -0.167455 5 1 0 1.908143 0.017101 -1.236856 6 1 0 1.679162 -2.151029 -0.107957 7 1 0 1.345396 -1.308497 1.505833 8 6 0 -1.606512 1.226003 -0.470374 9 1 0 -1.840993 2.152979 0.042617 10 1 0 -1.445597 1.287083 -1.545039 11 6 0 -1.696155 0.005854 0.167198 12 1 0 -1.910204 0.013364 1.236381 13 1 0 -1.681481 -2.153763 0.109162 14 1 0 -1.359534 -1.312714 -1.508047 15 6 0 -1.491977 -1.231999 -0.430758 16 6 0 1.489281 -1.228453 0.430096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085286 0.000000 3 H 1.088440 1.851392 0.000000 4 C 1.379725 2.155150 2.153265 0.000000 5 H 2.115541 2.449788 3.094053 1.090421 0.000000 6 H 3.430264 4.310317 3.824759 2.161120 2.455123 7 H 2.753359 3.827471 2.601383 2.158385 3.097779 8 C 3.351151 3.598773 3.673022 3.531821 3.794962 9 H 3.597762 3.685817 3.730732 4.140610 4.500561 10 H 3.660976 3.718737 4.244745 3.659974 3.599362 11 C 3.538035 4.146986 3.677932 3.407846 3.868134 12 H 3.801812 4.507818 3.618949 3.869088 4.549361 13 H 4.733689 5.569756 4.879402 4.019586 4.405657 14 H 4.381205 4.943248 4.906243 3.588340 3.538314 15 C 4.060979 4.770079 4.358801 3.430474 3.710911 16 C 2.461040 3.435449 2.755383 1.389710 2.122635 6 7 8 9 10 6 H 0.000000 7 H 1.850832 0.000000 8 C 4.725605 4.363810 0.000000 9 H 5.562252 4.927057 1.085093 0.000000 10 H 4.863120 4.882058 1.088360 1.851152 0.000000 11 C 4.015049 3.573583 1.379600 2.155607 2.153156 12 H 4.401748 3.524039 2.115593 2.451084 3.094271 13 H 3.367650 3.439062 3.429912 4.310209 3.825106 14 H 3.449159 4.049708 2.753697 3.827191 2.601484 15 C 3.317369 3.436120 2.460988 3.435691 2.754913 16 C 1.084759 1.088264 4.052053 4.761822 4.340805 11 12 13 14 15 11 C 0.000000 12 H 1.090424 0.000000 13 H 2.160447 2.453442 0.000000 14 H 2.158329 3.097355 1.851048 0.000000 15 C 1.389792 2.122545 1.084930 1.088397 0.000000 16 C 3.426315 3.707924 3.318573 3.446628 3.103060 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668231 -1.222188 0.212002 2 1 0 -1.821819 -2.148028 -0.333045 3 1 0 -1.691786 -1.282698 1.298503 4 6 0 -1.647826 -0.002198 -0.432086 5 1 0 -1.689863 -0.009986 -1.521668 6 1 0 -1.633524 2.158008 -0.370905 7 1 0 -1.560882 1.315286 1.275340 8 6 0 1.656020 -1.230928 -0.211665 9 1 0 1.803512 -2.158417 0.331874 10 1 0 1.665981 -1.292096 -1.298259 11 6 0 1.648638 -0.010715 0.432013 12 1 0 1.691763 -0.018329 1.521557 13 1 0 1.651084 2.148905 0.372289 14 1 0 1.584567 1.308014 -1.275393 15 6 0 1.545564 1.227490 -0.190680 16 6 0 -1.534003 1.235094 0.190367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3467486 2.1489893 1.6048996 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 206.0407420806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.510128500 A.U. after 16 cycles Convg = 0.5637D-08 -V/T = 2.0109 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 -0.004742123 -0.000207637 -0.001905447 2 1 -0.001288207 -0.000429715 -0.000204717 3 1 -0.002086009 -0.000023896 -0.001559798 4 6 0.000200608 0.001502881 -0.000041984 5 1 0.000022563 -0.000075227 -0.000007107 6 1 -0.001101078 0.000344507 -0.000154128 7 1 -0.002036963 0.000058519 -0.001592022 8 6 0.005077811 -0.000159732 0.001820595 9 1 0.001238446 -0.000367139 0.000325400 10 1 0.001702461 -0.000056301 0.001475997 11 6 -0.000154960 0.001586533 0.000077527 12 1 -0.000045762 -0.000039506 0.000005336 13 1 0.001133682 0.000382921 0.000028721 14 1 0.002440458 0.000043014 0.001700678 15 6 0.009079785 -0.001278263 0.002931821 16 6 -0.009440712 -0.001280960 -0.002900873 ------------------------------------------------------------------- Cartesian Forces: Max 0.009440712 RMS 0.002440324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003343103 RMS 0.001039395 Search for a saddle point. Step number 45 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 29 30 43 44 45 Eigenvalues --- -0.00168 -0.00073 0.01976 0.02029 0.02231 Eigenvalues --- 0.02237 0.02261 0.02329 0.02406 0.02592 Eigenvalues --- 0.02680 0.03053 0.03352 0.03606 0.08241 Eigenvalues --- 0.11992 0.15891 0.15992 0.15994 0.15995 Eigenvalues --- 0.15998 0.16003 0.16061 0.16067 0.16863 Eigenvalues --- 0.20865 0.21208 0.23495 0.34002 0.34434 Eigenvalues --- 0.34914 0.35957 0.36485 0.36500 0.36638 Eigenvalues --- 0.36819 0.38133 0.41146 0.45079 0.47295 Eigenvalues --- 0.47626 0.486721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R13 R8 1 0.43039 0.42102 0.38998 0.30592 -0.28967 R23 R6 R4 R7 R5 1 0.28190 -0.25502 -0.22605 -0.21492 -0.20951 RFO step: Lambda0=2.011022888D-03 Lambda=-7.48006851D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Iteration 1 RMS(Cart)= 0.02510034 RMS(Int)= 0.00014856 Iteration 2 RMS(Cart)= 0.00029735 RMS(Int)= 0.00002036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05089 -0.00003 0.00000 0.00023 0.00022 2.05111 R2 2.05685 -0.00019 0.00000 -0.00029 -0.00029 2.05656 R3 2.60730 -0.00065 0.00000 0.00231 0.00232 2.60962 R4 6.33276 -0.00193 0.00000 -0.12917 -0.12925 6.20351 R5 6.79879 -0.00123 0.00000 -0.11081 -0.11079 6.68800 R6 6.91824 -0.00224 0.00000 -0.14608 -0.14606 6.77218 R7 6.80069 -0.00140 0.00000 -0.11085 -0.11083 6.68987 R8 6.94101 -0.00247 0.00000 -0.15246 -0.15245 6.78855 R9 2.06060 0.00001 0.00000 0.00010 0.00010 2.06070 R10 2.62617 0.00090 0.00000 -0.00214 -0.00214 2.62403 R11 6.26892 -0.00185 0.00000 0.03532 0.03530 6.30422 R12 2.04990 0.00025 0.00000 0.00053 0.00054 2.05044 R13 6.49333 -0.00307 0.00000 -0.01964 -0.01964 6.47368 R14 2.05652 0.00007 0.00000 -0.00011 -0.00011 2.05641 R15 2.05053 0.00003 0.00000 0.00033 0.00032 2.05085 R16 2.05670 -0.00026 0.00000 -0.00025 -0.00025 2.05645 R17 2.60707 -0.00066 0.00000 0.00236 0.00236 2.60943 R18 2.06060 0.00001 0.00000 0.00010 0.00010 2.06071 R19 2.62633 0.00099 0.00000 -0.00218 -0.00218 2.62414 R20 2.05022 0.00020 0.00000 0.00044 0.00045 2.05067 R21 6.27119 -0.00199 0.00000 0.03489 0.03487 6.30607 R22 2.05677 0.00014 0.00000 -0.00017 -0.00016 2.05661 R23 6.51318 -0.00333 0.00000 -0.02481 -0.02482 6.48836 R24 5.86393 -0.00334 0.00000 0.00165 0.00171 5.86564 A1 2.03849 0.00003 0.00000 -0.00026 -0.00029 2.03820 A2 2.11995 -0.00012 0.00000 -0.00115 -0.00118 2.11877 A3 2.11235 0.00009 0.00000 -0.00084 -0.00087 2.11148 A4 2.04832 0.00003 0.00000 -0.00029 -0.00029 2.04802 A5 2.18875 0.00010 0.00000 -0.00001 -0.00001 2.18874 A6 2.04550 -0.00012 0.00000 0.00029 0.00029 2.04579 A7 2.03848 0.00011 0.00000 -0.00024 -0.00028 2.03820 A8 2.12119 -0.00022 0.00000 -0.00142 -0.00147 2.11972 A9 2.11247 0.00010 0.00000 -0.00082 -0.00087 2.11160 A10 2.04857 0.00000 0.00000 -0.00035 -0.00035 2.04822 A11 2.18873 0.00010 0.00000 -0.00001 -0.00001 2.18872 A12 2.04524 -0.00009 0.00000 0.00035 0.00035 2.04559 A13 2.11408 -0.00004 0.00000 0.00023 0.00022 2.11430 A14 2.10573 -0.00008 0.00000 0.00076 0.00075 2.10649 A15 2.03848 -0.00007 0.00000 -0.00034 -0.00034 2.03814 A16 2.11557 -0.00014 0.00000 -0.00016 -0.00016 2.11541 A17 2.10613 -0.00008 0.00000 0.00065 0.00065 2.10678 A18 2.03856 0.00002 0.00000 -0.00039 -0.00039 2.03817 D1 -0.10644 0.00002 0.00000 -0.01111 -0.01109 -0.11753 D2 3.07417 -0.00010 0.00000 -0.01075 -0.01073 3.06344 D3 -3.07414 0.00002 0.00000 0.00452 0.00452 -3.06963 D4 0.10647 -0.00010 0.00000 0.00488 0.00488 0.11134 D5 -3.02373 0.00062 0.00000 -0.00337 -0.00335 -3.02708 D6 -0.11785 -0.00039 0.00000 -0.00292 -0.00293 -0.12078 D7 0.15683 0.00050 0.00000 -0.00300 -0.00298 0.15385 D8 3.06270 -0.00051 0.00000 -0.00256 -0.00256 3.06014 D9 -0.10951 0.00015 0.00000 -0.01031 -0.01029 -0.11981 D10 3.07205 0.00001 0.00000 -0.01015 -0.01012 3.06193 D11 -3.08680 0.00019 0.00000 0.00800 0.00798 -3.07882 D12 0.09476 0.00005 0.00000 0.00817 0.00815 0.10291 D13 -3.02837 0.00074 0.00000 -0.00206 -0.00205 -3.03042 D14 -0.13224 -0.00022 0.00000 0.00101 0.00100 -0.13124 D15 0.15313 0.00060 0.00000 -0.00188 -0.00187 0.15126 D16 3.04926 -0.00036 0.00000 0.00119 0.00118 3.05044 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.080143 0.001800 NO RMS Displacement 0.025040 0.001200 NO Predicted change in Energy=-1.284336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578733 1.230378 0.453784 2 1 0 1.818125 2.154509 -0.062714 3 1 0 1.419360 1.296301 1.528316 4 6 0 1.688868 0.005648 -0.174652 5 1 0 1.916477 0.008573 -1.241106 6 1 0 1.696702 -2.153308 -0.100624 7 1 0 1.334936 -1.303770 1.503397 8 6 0 -1.576207 1.227995 -0.453318 9 1 0 -1.815552 2.152710 0.061859 10 1 0 -1.407528 1.294022 -1.526362 11 6 0 -1.689513 0.003338 0.174473 12 1 0 -1.917789 0.006107 1.240787 13 1 0 -1.698829 -2.155149 0.101645 14 1 0 -1.345555 -1.306755 -1.505076 15 6 0 -1.492573 -1.231532 -0.429369 16 6 0 1.490359 -1.229022 0.428943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085401 0.000000 3 H 1.088285 1.851191 0.000000 4 C 1.380950 2.155652 2.153722 0.000000 5 H 2.116490 2.450168 3.094360 1.090476 0.000000 6 H 3.430833 4.309694 3.824939 2.160239 2.454125 7 H 2.753730 3.826992 2.601560 2.157705 3.097213 8 C 3.282756 3.540125 3.592347 3.497499 3.782385 9 H 3.539135 3.635812 3.653572 4.116645 4.497008 10 H 3.583683 3.645208 4.162014 3.615895 3.575298 11 C 3.502153 4.121568 3.629014 3.396374 3.873894 12 H 3.787332 4.502421 3.589406 3.874460 4.567428 13 H 4.725273 5.564991 4.865285 4.027639 4.422116 14 H 4.338852 4.906080 4.860259 3.563727 3.527126 15 C 4.034089 4.749781 4.324560 3.423019 3.717310 16 C 2.461112 3.434739 2.755162 1.388576 2.121858 6 7 8 9 10 6 H 0.000000 7 H 1.850803 0.000000 8 C 4.719061 4.325889 0.000000 9 H 5.559148 4.893961 1.085260 0.000000 10 H 4.853149 4.842424 1.088226 1.851020 0.000000 11 C 4.024084 3.552726 1.380850 2.156008 2.153653 12 H 4.418937 3.516385 2.116526 2.451168 3.094544 13 H 3.401551 3.448692 3.430552 4.309624 3.825185 14 H 3.456077 4.029385 2.753971 3.826759 2.601602 15 C 3.336049 3.425726 2.461065 3.434925 2.754823 16 C 1.085045 1.088207 4.027300 4.743407 4.311231 11 12 13 14 15 11 C 0.000000 12 H 1.090479 0.000000 13 H 2.159735 2.452880 0.000000 14 H 2.157669 3.096905 1.850980 0.000000 15 C 1.388637 2.121787 1.085166 1.088310 0.000000 16 C 3.419803 3.714850 3.337028 3.433493 3.103963 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632562 -1.225126 -0.210386 2 1 0 1.793810 -2.148840 0.336282 3 1 0 1.637367 -1.290985 -1.296667 4 6 0 1.643209 -0.000392 0.427530 5 1 0 1.707267 -0.003190 1.516119 6 1 0 1.656167 2.158612 0.355632 7 1 0 1.542972 1.308835 -1.284654 8 6 0 -1.623136 -1.231749 0.210173 9 1 0 -1.779435 -2.156874 -0.335268 10 1 0 -1.618154 -1.297813 1.296381 11 6 0 -1.643778 -0.007115 -0.427470 12 1 0 -1.708500 -0.010012 -1.516022 13 1 0 -1.669936 2.151305 -0.356782 14 1 0 -1.560857 1.303133 1.284812 15 6 0 -1.543635 1.228007 0.199235 16 6 0 1.534662 1.234013 -0.199053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442218 2.1821780 1.6225548 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 206.5133147081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.511410535 A.U. after 16 cycles Convg = 0.4612D-08 -V/T = 2.0109 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 -0.005408016 0.000023795 -0.002054686 2 1 -0.001465456 -0.000464568 -0.000195679 3 1 -0.002078172 -0.000032988 -0.001543964 4 6 0.000363059 0.001018946 0.000016463 5 1 0.000006194 -0.000056013 -0.000004054 6 1 -0.001286220 0.000425688 -0.000137355 7 1 -0.002011993 0.000052590 -0.001590220 8 6 0.005644836 0.000070656 0.001990215 9 1 0.001423969 -0.000422675 0.000284062 10 1 0.001798991 -0.000055273 0.001479728 11 6 -0.000322892 0.001085048 0.000015347 12 1 -0.000019174 -0.000027952 0.000002904 13 1 0.001312539 0.000449476 0.000044669 14 1 0.002307358 0.000036296 0.001679185 15 6 0.008718785 -0.001046916 0.002876237 16 6 -0.008983806 -0.001056110 -0.002862852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008983806 RMS 0.002425940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003173071 RMS 0.001022688 Search for a saddle point. Step number 46 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 44 45 46 Eigenvalues --- -0.00141 -0.00054 0.01870 0.02028 0.02231 Eigenvalues --- 0.02238 0.02260 0.02331 0.02407 0.02590 Eigenvalues --- 0.02654 0.03052 0.03352 0.03564 0.08213 Eigenvalues --- 0.11999 0.15921 0.15992 0.15994 0.15995 Eigenvalues --- 0.15995 0.16003 0.16063 0.16067 0.16853 Eigenvalues --- 0.20865 0.21123 0.23466 0.34093 0.34376 Eigenvalues --- 0.34886 0.35930 0.36485 0.36500 0.36643 Eigenvalues --- 0.36823 0.38129 0.41153 0.45066 0.47289 Eigenvalues --- 0.47615 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R6 R21 R4 1 0.40440 -0.37309 0.36564 -0.36498 0.32063 R24 R7 R5 R13 R23 1 -0.29469 0.28158 0.27661 -0.19475 -0.16522 RFO step: Lambda0=2.534925882D-05 Lambda=-7.81472194D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.02368330 RMS(Int)= 0.00004293 Iteration 2 RMS(Cart)= 0.00004810 RMS(Int)= 0.00001349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05111 -0.00003 0.00000 0.00011 0.00010 2.05122 R2 2.05656 -0.00014 0.00000 -0.00002 -0.00002 2.05654 R3 2.60962 -0.00046 0.00000 -0.00082 -0.00082 2.60880 R4 6.20351 -0.00208 0.00000 -0.10059 -0.10063 6.10288 R5 6.68800 -0.00144 0.00000 -0.08673 -0.08671 6.60128 R6 6.77218 -0.00238 0.00000 -0.10918 -0.10918 6.66300 R7 6.68987 -0.00157 0.00000 -0.08522 -0.08521 6.60466 R8 6.78855 -0.00255 0.00000 -0.10612 -0.10611 6.68244 R9 2.06070 0.00000 0.00000 0.00006 0.00006 2.06076 R10 2.62403 0.00060 0.00000 0.00055 0.00055 2.62458 R11 6.30422 -0.00190 0.00000 -0.07900 -0.07899 6.22523 R12 2.05044 0.00016 0.00000 0.00022 0.00022 2.05066 R13 6.47368 -0.00298 0.00000 -0.09881 -0.09880 6.37488 R14 2.05641 0.00003 0.00000 0.00008 0.00008 2.05649 R15 2.05085 0.00001 0.00000 0.00009 0.00009 2.05093 R16 2.05645 -0.00019 0.00000 -0.00010 -0.00011 2.05634 R17 2.60943 -0.00047 0.00000 -0.00085 -0.00085 2.60858 R18 2.06071 0.00001 0.00000 0.00006 0.00006 2.06077 R19 2.62414 0.00066 0.00000 0.00061 0.00061 2.62476 R20 2.05067 0.00013 0.00000 0.00024 0.00024 2.05091 R21 6.30607 -0.00201 0.00000 -0.07745 -0.07744 6.22863 R22 2.05661 0.00007 0.00000 0.00016 0.00016 2.05677 R23 6.48836 -0.00317 0.00000 -0.09589 -0.09588 6.39248 R24 5.86564 -0.00316 0.00000 -0.10020 -0.10023 5.76540 A1 2.03820 0.00002 0.00000 -0.00040 -0.00041 2.03779 A2 2.11877 -0.00009 0.00000 -0.00069 -0.00070 2.11808 A3 2.11148 0.00006 0.00000 0.00000 0.00000 2.11148 A4 2.04802 0.00003 0.00000 0.00004 0.00004 2.04806 A5 2.18874 0.00005 0.00000 0.00020 0.00020 2.18894 A6 2.04579 -0.00008 0.00000 -0.00041 -0.00042 2.04537 A7 2.03820 0.00008 0.00000 -0.00016 -0.00017 2.03803 A8 2.11972 -0.00016 0.00000 -0.00076 -0.00076 2.11896 A9 2.11160 0.00007 0.00000 0.00014 0.00014 2.11174 A10 2.04822 0.00000 0.00000 -0.00005 -0.00005 2.04816 A11 2.18872 0.00006 0.00000 0.00021 0.00020 2.18892 A12 2.04559 -0.00006 0.00000 -0.00033 -0.00033 2.04526 A13 2.11430 -0.00004 0.00000 -0.00123 -0.00126 2.11304 A14 2.10649 -0.00006 0.00000 -0.00080 -0.00083 2.10565 A15 2.03814 -0.00006 0.00000 -0.00106 -0.00109 2.03705 A16 2.11541 -0.00011 0.00000 -0.00127 -0.00129 2.11412 A17 2.10678 -0.00006 0.00000 -0.00064 -0.00066 2.10612 A18 2.03817 0.00001 0.00000 -0.00078 -0.00080 2.03736 D1 -0.11753 -0.00002 0.00000 -0.00330 -0.00329 -0.12082 D2 3.06344 -0.00005 0.00000 0.00194 0.00195 3.06539 D3 -3.06963 0.00005 0.00000 0.00367 0.00366 -3.06596 D4 0.11134 0.00001 0.00000 0.00891 0.00890 0.12025 D5 -3.02708 0.00047 0.00000 0.00335 0.00334 -3.02374 D6 -0.12078 -0.00038 0.00000 -0.01035 -0.01034 -0.13112 D7 0.15385 0.00043 0.00000 0.00857 0.00856 0.16241 D8 3.06014 -0.00042 0.00000 -0.00513 -0.00512 3.05503 D9 -0.11981 0.00009 0.00000 -0.00333 -0.00332 -0.12313 D10 3.06193 0.00004 0.00000 0.00189 0.00190 3.06383 D11 -3.07882 0.00017 0.00000 0.00186 0.00185 -3.07697 D12 0.10291 0.00012 0.00000 0.00707 0.00707 0.10998 D13 -3.03042 0.00057 0.00000 0.00328 0.00326 -3.02716 D14 -0.13124 -0.00026 0.00000 -0.01207 -0.01207 -0.14331 D15 0.15126 0.00052 0.00000 0.00848 0.00847 0.15973 D16 3.05044 -0.00031 0.00000 -0.00687 -0.00686 3.04358 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.001023 0.000300 NO Maximum Displacement 0.058607 0.001800 NO RMS Displacement 0.023692 0.001200 NO Predicted change in Energy=-2.268685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.554100 1.230942 0.444033 2 1 0 1.798566 2.153808 -0.072467 3 1 0 1.390543 1.298953 1.517795 4 6 0 1.670645 0.005442 -0.180781 5 1 0 1.905648 0.006424 -1.245667 6 1 0 1.679559 -2.152979 -0.103330 7 1 0 1.306008 -1.301649 1.496660 8 6 0 -1.551063 1.227741 -0.443471 9 1 0 -1.795129 2.151215 0.071815 10 1 0 -1.376515 1.295958 -1.515382 11 6 0 -1.671285 0.002340 0.180582 12 1 0 -1.906958 0.003294 1.245323 13 1 0 -1.682550 -2.155658 0.104187 14 1 0 -1.318811 -1.305523 -1.498762 15 6 0 -1.467080 -1.231825 -0.423036 16 6 0 1.464337 -1.228439 0.422484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085457 0.000000 3 H 1.088274 1.850997 0.000000 4 C 1.380516 2.154894 2.153320 0.000000 5 H 2.116156 2.449310 3.093976 1.090509 0.000000 6 H 3.430200 4.308541 3.824580 2.159829 2.453380 7 H 2.753832 3.826873 2.602062 2.157604 3.096931 8 C 3.229507 3.495033 3.536196 3.455780 3.752863 9 H 3.493248 3.596590 3.600793 4.084082 4.475671 10 H 3.525909 3.591524 4.105700 3.568160 3.536698 11 C 3.461499 4.090563 3.583871 3.361411 3.850798 12 H 3.758738 4.482431 3.553377 3.851366 4.554229 13 H 4.696857 5.542641 4.834928 3.999435 4.401349 14 H 4.296711 4.870249 4.819078 3.520305 3.490329 15 C 3.993064 4.716974 4.282251 3.381543 3.685821 16 C 2.461114 3.434572 2.755516 1.388868 2.121879 6 7 8 9 10 6 H 0.000000 7 H 1.850478 0.000000 8 C 4.688484 4.280744 0.000000 9 H 5.534457 4.854843 1.085308 0.000000 10 H 4.819610 4.797487 1.088169 1.850918 0.000000 11 C 3.994266 3.506668 1.380399 2.155187 2.153283 12 H 4.396758 3.476952 2.116118 2.450141 3.094162 13 H 3.368509 3.405847 3.429957 4.308466 3.824960 14 H 3.414035 3.982743 2.754089 3.826569 2.602174 15 C 3.294249 3.373444 2.461083 3.434742 2.755196 16 C 1.085161 1.088247 3.984386 4.708412 4.265951 11 12 13 14 15 11 C 0.000000 12 H 1.090512 0.000000 13 H 2.159380 2.452269 0.000000 14 H 2.157531 3.096598 1.850535 0.000000 15 C 1.388962 2.121893 1.085293 1.088394 0.000000 16 C 3.377196 3.682371 3.296050 3.382756 3.050921 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.607143 -1.224229 0.210812 2 1 0 -1.776511 -2.146465 -0.336007 3 1 0 -1.603436 -1.292252 1.296952 4 6 0 -1.625977 0.001350 -0.424348 5 1 0 -1.701918 0.000651 -1.512210 6 1 0 -1.638057 2.159832 -0.349053 7 1 0 -1.506928 1.308006 1.288465 8 6 0 1.594730 -1.233075 -0.210667 9 1 0 1.756934 -2.157165 0.334898 10 1 0 1.579367 -1.301238 -1.296591 11 6 0 1.626535 -0.007784 0.424276 12 1 0 1.703153 -0.009024 1.512093 13 1 0 1.657026 2.150115 0.350362 14 1 0 1.529636 1.300449 -1.288638 15 6 0 1.517911 1.226797 -0.202803 16 6 0 -1.505934 1.234790 0.202684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3458404 2.2421628 1.6553110 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 207.4344532574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.513685795 A.U. after 16 cycles Convg = 0.4802D-08 -V/T = 2.0109 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 -0.005588952 0.000072979 -0.002115083 2 1 -0.001469690 -0.000448556 -0.000172142 3 1 -0.002142686 -0.000033958 -0.001565147 4 6 0.000620743 0.000961614 -0.000067575 5 1 0.000010268 -0.000045702 -0.000012606 6 1 -0.001351025 0.000427432 -0.000109171 7 1 -0.002080688 0.000041717 -0.001630299 8 6 0.005880299 0.000134826 0.002102447 9 1 0.001416086 -0.000400048 0.000244676 10 1 0.001799034 -0.000053614 0.001467241 11 6 -0.000588813 0.001042654 0.000093234 12 1 -0.000025358 -0.000025235 0.000010269 13 1 0.001392962 0.000459071 0.000034016 14 1 0.002435573 0.000032699 0.001746268 15 6 0.008947557 -0.001062298 0.003016420 16 6 -0.009255308 -0.001103579 -0.003042547 ------------------------------------------------------------------- Cartesian Forces: Max 0.009255308 RMS 0.002504612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003374718 RMS 0.001049506 Search for a saddle point. Step number 47 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 45 46 47 Eigenvalues --- -0.00132 -0.00063 0.01831 0.02027 0.02231 Eigenvalues --- 0.02240 0.02259 0.02337 0.02408 0.02588 Eigenvalues --- 0.02637 0.03062 0.03349 0.03552 0.08177 Eigenvalues --- 0.11999 0.15914 0.15989 0.15991 0.15993 Eigenvalues --- 0.15994 0.16003 0.16062 0.16067 0.16842 Eigenvalues --- 0.20866 0.21037 0.23433 0.34060 0.34318 Eigenvalues --- 0.34859 0.35902 0.36483 0.36500 0.36645 Eigenvalues --- 0.36824 0.38122 0.41155 0.45036 0.47278 Eigenvalues --- 0.47607 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R8 R6 1 0.45042 0.44013 0.38301 -0.31999 -0.27759 R13 R4 R23 R7 R5 1 0.26519 -0.23214 0.23139 -0.19797 -0.19028 RFO step: Lambda0=1.568696966D-03 Lambda=-7.84047297D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Iteration 1 RMS(Cart)= 0.02511267 RMS(Int)= 0.00016414 Iteration 2 RMS(Cart)= 0.00030292 RMS(Int)= 0.00002402 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05122 -0.00002 0.00000 0.00032 0.00031 2.05153 R2 2.05654 -0.00009 0.00000 -0.00033 -0.00033 2.05621 R3 2.60880 -0.00035 0.00000 0.00250 0.00250 2.61130 R4 6.10288 -0.00209 0.00000 -0.12883 -0.12890 5.97399 R5 6.60128 -0.00138 0.00000 -0.10530 -0.10528 6.49600 R6 6.66300 -0.00246 0.00000 -0.14656 -0.14654 6.51646 R7 6.60466 -0.00157 0.00000 -0.10589 -0.10587 6.49878 R8 6.68244 -0.00268 0.00000 -0.15547 -0.15547 6.52697 R9 2.06076 0.00001 0.00000 0.00011 0.00011 2.06088 R10 2.62458 0.00066 0.00000 -0.00213 -0.00212 2.62246 R11 6.22523 -0.00187 0.00000 0.03475 0.03472 6.25995 R12 2.05066 0.00013 0.00000 0.00063 0.00064 2.05130 R13 6.37488 -0.00314 0.00000 -0.02930 -0.02930 6.34558 R14 2.05649 0.00008 0.00000 -0.00019 -0.00019 2.05630 R15 2.05093 -0.00001 0.00000 0.00043 0.00042 2.05136 R16 2.05634 -0.00014 0.00000 -0.00025 -0.00026 2.05608 R17 2.60858 -0.00037 0.00000 0.00257 0.00257 2.61115 R18 2.06077 0.00001 0.00000 0.00011 0.00011 2.06088 R19 2.62476 0.00073 0.00000 -0.00220 -0.00220 2.62256 R20 2.05091 0.00013 0.00000 0.00053 0.00053 2.05144 R21 6.22863 -0.00205 0.00000 0.03379 0.03377 6.26240 R22 2.05677 0.00013 0.00000 -0.00031 -0.00030 2.05647 R23 6.39248 -0.00337 0.00000 -0.03684 -0.03686 6.35562 R24 5.76540 -0.00318 0.00000 -0.00275 -0.00267 5.76273 A1 2.03779 0.00000 0.00000 -0.00046 -0.00051 2.03729 A2 2.11808 -0.00006 0.00000 -0.00132 -0.00136 2.11671 A3 2.11148 0.00005 0.00000 -0.00102 -0.00106 2.11042 A4 2.04806 0.00007 0.00000 -0.00020 -0.00021 2.04786 A5 2.18894 -0.00006 0.00000 -0.00031 -0.00031 2.18863 A6 2.04537 -0.00002 0.00000 0.00048 0.00048 2.04586 A7 2.03803 0.00005 0.00000 -0.00053 -0.00059 2.03744 A8 2.11896 -0.00011 0.00000 -0.00167 -0.00173 2.11723 A9 2.11174 0.00004 0.00000 -0.00107 -0.00113 2.11062 A10 2.04816 0.00006 0.00000 -0.00026 -0.00026 2.04791 A11 2.18892 -0.00005 0.00000 -0.00032 -0.00032 2.18860 A12 2.04526 -0.00001 0.00000 0.00055 0.00055 2.04581 A13 2.11304 -0.00001 0.00000 0.00019 0.00018 2.11322 A14 2.10565 -0.00008 0.00000 0.00077 0.00077 2.10642 A15 2.03705 -0.00008 0.00000 -0.00039 -0.00039 2.03666 A16 2.11412 -0.00006 0.00000 -0.00029 -0.00029 2.11382 A17 2.10612 -0.00009 0.00000 0.00058 0.00058 2.10670 A18 2.03736 -0.00002 0.00000 -0.00053 -0.00053 2.03683 D1 -0.12082 -0.00005 0.00000 -0.01232 -0.01231 -0.13313 D2 3.06539 -0.00001 0.00000 -0.01138 -0.01136 3.05403 D3 -3.06596 0.00004 0.00000 0.00495 0.00495 -3.06101 D4 0.12025 0.00008 0.00000 0.00590 0.00590 0.12614 D5 -3.02374 0.00036 0.00000 -0.00346 -0.00344 -3.02718 D6 -0.13112 -0.00047 0.00000 -0.00465 -0.00465 -0.13577 D7 0.16241 0.00040 0.00000 -0.00250 -0.00248 0.15993 D8 3.05503 -0.00043 0.00000 -0.00369 -0.00369 3.05134 D9 -0.12313 0.00008 0.00000 -0.01121 -0.01119 -0.13432 D10 3.06383 0.00012 0.00000 -0.01052 -0.01050 3.05333 D11 -3.07697 0.00018 0.00000 0.00984 0.00982 -3.06715 D12 0.10998 0.00022 0.00000 0.01053 0.01051 0.12049 D13 -3.02716 0.00049 0.00000 -0.00171 -0.00170 -3.02886 D14 -0.14331 -0.00033 0.00000 0.00086 0.00085 -0.14246 D15 0.15973 0.00052 0.00000 -0.00100 -0.00099 0.15874 D16 3.04358 -0.00030 0.00000 0.00157 0.00156 3.04513 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.083992 0.001800 NO RMS Displacement 0.025065 0.001200 NO Predicted change in Energy=-1.482626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522984 1.231156 0.426816 2 1 0 1.774583 2.152656 -0.089045 3 1 0 1.346096 1.302604 1.498061 4 6 0 1.665736 0.002302 -0.188830 5 1 0 1.917630 0.000057 -1.249907 6 1 0 1.698068 -2.154512 -0.099086 7 1 0 1.294086 -1.298603 1.490919 8 6 0 -1.520940 1.229424 -0.426605 9 1 0 -1.771756 2.151432 0.088538 10 1 0 -1.338147 1.300771 -1.496797 11 6 0 -1.666028 0.000784 0.188740 12 1 0 -1.918050 -0.001267 1.249788 13 1 0 -1.700568 -2.155777 0.099709 14 1 0 -1.301730 -1.300715 -1.492100 15 6 0 -1.467125 -1.231027 -0.418766 16 6 0 1.465177 -1.229242 0.418549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.088099 1.850701 0.000000 4 C 1.381839 2.155418 2.153731 0.000000 5 H 2.117251 2.449846 3.094287 1.090569 0.000000 6 H 3.430740 4.307859 3.824449 2.158922 2.452501 7 H 2.753978 3.826010 2.601737 2.156858 3.096362 8 C 3.161297 3.439007 3.453923 3.423049 3.743386 9 H 3.437536 3.550783 3.525374 4.063501 4.475648 10 H 3.448363 3.520875 4.021733 3.524218 3.514670 11 C 3.426411 4.067619 3.532980 3.353090 3.861647 12 H 3.746581 4.479665 3.523687 3.861756 4.578310 13 H 4.687174 5.538492 4.816424 4.009059 4.422719 14 H 4.251073 4.833015 4.767527 3.493168 3.480654 15 C 3.964607 4.697520 4.243551 3.374728 3.696341 16 C 2.461091 3.433747 2.754954 1.387744 2.121234 6 7 8 9 10 6 H 0.000000 7 H 1.850378 0.000000 8 C 4.681913 4.241720 0.000000 9 H 5.533176 4.823775 1.085532 0.000000 10 H 4.807409 4.755191 1.088032 1.850656 0.000000 11 C 4.005657 3.485161 1.381760 2.155576 2.153720 12 H 4.419529 3.472613 2.117213 2.450309 3.094401 13 H 3.404445 3.411475 3.430577 4.307811 3.824644 14 H 3.415882 3.954323 2.754077 3.825789 2.601746 15 C 3.312623 3.357938 2.461052 3.433829 2.754775 16 C 1.085499 1.088146 3.959321 4.692079 4.234164 11 12 13 14 15 11 C 0.000000 12 H 1.090569 0.000000 13 H 2.158674 2.451916 0.000000 14 H 2.156811 3.096185 1.850421 0.000000 15 C 1.387798 2.121253 1.085575 1.088236 0.000000 16 C 3.371976 3.693929 3.313920 3.363252 3.049507 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570354 -1.227238 0.210794 2 1 0 -1.749802 -2.148355 -0.335024 3 1 0 -1.544412 -1.298705 1.296234 4 6 0 -1.623277 0.001715 -0.418772 5 1 0 -1.725067 0.004150 -1.504578 6 1 0 -1.662917 2.158627 -0.334481 7 1 0 -1.486045 1.302378 1.296302 8 6 0 1.562706 -1.232591 -0.210763 9 1 0 1.737319 -2.154975 0.334305 10 1 0 1.530448 -1.303905 -1.295976 11 6 0 1.623529 -0.004061 0.418740 12 1 0 1.725460 -0.002200 1.504533 13 1 0 1.674987 2.152386 0.335301 14 1 0 1.499601 1.297657 -1.296488 15 6 0 1.513875 1.227977 -0.210579 16 6 0 -1.506408 1.233022 0.210560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459450 2.2764231 1.6732171 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 207.9240029904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.515170073 A.U. after 12 cycles Convg = 0.9587D-08 -V/T = 2.0109 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 -0.006371145 0.000376074 -0.002208690 2 1 -0.001658356 -0.000494127 -0.000164136 3 1 -0.002051574 -0.000041715 -0.001532672 4 6 0.000743022 0.000366722 0.000009813 5 1 -0.000018094 -0.000026843 -0.000009004 6 1 -0.001584123 0.000519444 -0.000101825 7 1 -0.002066067 0.000043209 -0.001616984 8 6 0.006530910 0.000423802 0.002206517 9 1 0.001618252 -0.000465986 0.000203220 10 1 0.001859839 -0.000052519 0.001469841 11 6 -0.000715410 0.000418922 0.000009845 12 1 0.000008923 -0.000016534 0.000007419 13 1 0.001616284 0.000536221 0.000060929 14 1 0.002262437 0.000034476 0.001690334 15 6 0.008521177 -0.000796983 0.002959789 16 6 -0.008696074 -0.000824162 -0.002984397 ------------------------------------------------------------------- Cartesian Forces: Max 0.008696074 RMS 0.002502238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003155866 RMS 0.001038610 Search for a saddle point. Step number 48 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 46 47 48 Eigenvalues --- -0.00119 -0.00011 0.01693 0.02025 0.02232 Eigenvalues --- 0.02242 0.02258 0.02341 0.02409 0.02587 Eigenvalues --- 0.02608 0.03067 0.03346 0.03527 0.08111 Eigenvalues --- 0.12003 0.15932 0.15975 0.15989 0.15993 Eigenvalues --- 0.15994 0.16002 0.16063 0.16067 0.16820 Eigenvalues --- 0.20865 0.20925 0.23369 0.34137 0.34288 Eigenvalues --- 0.34826 0.35869 0.36483 0.36500 0.36651 Eigenvalues --- 0.36827 0.38109 0.41159 0.45033 0.47261 Eigenvalues --- 0.47591 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R7 R5 1 0.48516 0.44937 0.39802 0.33337 0.32664 R11 R21 R24 R13 D1 1 -0.26333 -0.25414 -0.16938 -0.05198 0.05083 RFO step: Lambda0=2.118266573D-03 Lambda=-7.33082580D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.234 Iteration 1 RMS(Cart)= 0.02655371 RMS(Int)= 0.00016693 Iteration 2 RMS(Cart)= 0.00025043 RMS(Int)= 0.00003791 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 -0.00001 0.00000 -0.00032 -0.00031 2.05122 R2 2.05621 -0.00007 0.00000 0.00022 0.00023 2.05644 R3 2.61130 -0.00010 0.00000 -0.00496 -0.00495 2.60634 R4 5.97399 -0.00229 0.00000 0.02990 0.02991 6.00389 R5 6.49600 -0.00166 0.00000 0.01884 0.01885 6.51485 R6 6.51646 -0.00254 0.00000 0.04419 0.04422 6.56068 R7 6.49878 -0.00179 0.00000 0.02225 0.02224 6.52102 R8 6.52697 -0.00267 0.00000 0.05722 0.05719 6.58416 R9 2.06088 0.00000 0.00000 -0.00004 -0.00004 2.06083 R10 2.62246 0.00028 0.00000 0.00419 0.00419 2.62665 R11 6.25995 -0.00198 0.00000 -0.15132 -0.15132 6.10863 R12 2.05130 0.00005 0.00000 -0.00037 -0.00037 2.05092 R13 6.34558 -0.00302 0.00000 -0.09709 -0.09707 6.24851 R14 2.05630 0.00004 0.00000 0.00048 0.00047 2.05677 R15 2.05136 -0.00001 0.00000 -0.00042 -0.00042 2.05094 R16 2.05608 -0.00009 0.00000 0.00006 0.00005 2.05614 R17 2.61115 -0.00011 0.00000 -0.00509 -0.00509 2.60605 R18 2.06088 0.00000 0.00000 -0.00004 -0.00004 2.06083 R19 2.62256 0.00032 0.00000 0.00429 0.00429 2.62684 R20 2.05144 0.00006 0.00000 -0.00027 -0.00028 2.05116 R21 6.26240 -0.00210 0.00000 -0.14743 -0.14741 6.11499 R22 2.05647 0.00005 0.00000 0.00071 0.00071 2.05718 R23 6.35562 -0.00316 0.00000 -0.08595 -0.08596 6.26967 R24 5.76273 -0.00300 0.00000 -0.13806 -0.13811 5.62463 A1 2.03729 -0.00001 0.00000 0.00006 0.00003 2.03732 A2 2.11671 -0.00003 0.00000 0.00060 0.00058 2.11729 A3 2.11042 0.00001 0.00000 0.00170 0.00168 2.11210 A4 2.04786 0.00007 0.00000 0.00030 0.00029 2.04815 A5 2.18863 -0.00009 0.00000 0.00112 0.00112 2.18975 A6 2.04586 0.00002 0.00000 -0.00161 -0.00162 2.04424 A7 2.03744 0.00002 0.00000 0.00058 0.00053 2.03797 A8 2.11723 -0.00006 0.00000 0.00077 0.00071 2.11794 A9 2.11062 0.00001 0.00000 0.00201 0.00196 2.11258 A10 2.04791 0.00006 0.00000 0.00018 0.00018 2.04809 A11 2.18860 -0.00009 0.00000 0.00110 0.00109 2.18969 A12 2.04581 0.00002 0.00000 -0.00149 -0.00149 2.04432 A13 2.11322 -0.00001 0.00000 -0.00247 -0.00259 2.11063 A14 2.10642 -0.00007 0.00000 -0.00238 -0.00251 2.10391 A15 2.03666 -0.00006 0.00000 -0.00143 -0.00155 2.03511 A16 2.11382 -0.00003 0.00000 -0.00215 -0.00222 2.11160 A17 2.10670 -0.00007 0.00000 -0.00188 -0.00196 2.10475 A18 2.03683 -0.00003 0.00000 -0.00083 -0.00090 2.03593 D1 -0.13313 -0.00010 0.00000 0.01125 0.01125 -0.12188 D2 3.05403 0.00001 0.00000 0.01633 0.01633 3.07035 D3 -3.06101 0.00008 0.00000 -0.00207 -0.00205 -3.06306 D4 0.12614 0.00019 0.00000 0.00300 0.00302 0.12917 D5 -3.02718 0.00022 0.00000 0.01323 0.01322 -3.01396 D6 -0.13577 -0.00043 0.00000 -0.01001 -0.00998 -0.14575 D7 0.15993 0.00033 0.00000 0.01825 0.01824 0.17817 D8 3.05134 -0.00032 0.00000 -0.00498 -0.00496 3.04638 D9 -0.13432 -0.00002 0.00000 0.01038 0.01039 -0.12393 D10 3.05333 0.00008 0.00000 0.01585 0.01586 3.06919 D11 -3.06715 0.00016 0.00000 -0.00905 -0.00908 -3.07623 D12 0.12049 0.00026 0.00000 -0.00359 -0.00361 0.11689 D13 -3.02886 0.00031 0.00000 0.01151 0.01148 -3.01738 D14 -0.14246 -0.00035 0.00000 -0.01796 -0.01796 -0.16042 D15 0.15874 0.00041 0.00000 0.01693 0.01690 0.17564 D16 3.04513 -0.00025 0.00000 -0.01255 -0.01253 3.03260 Item Value Threshold Converged? Maximum Force 0.003156 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.085165 0.001800 NO RMS Displacement 0.026589 0.001200 NO Predicted change in Energy=-1.241687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529398 1.231385 0.436720 2 1 0 1.779501 2.152946 -0.079411 3 1 0 1.363623 1.300957 1.509989 4 6 0 1.646003 0.006497 -0.186414 5 1 0 1.886019 0.006374 -1.250219 6 1 0 1.653001 -2.151538 -0.109188 7 1 0 1.271681 -1.301160 1.488812 8 6 0 -1.525492 1.226834 -0.436055 9 1 0 -1.774448 2.149038 0.079167 10 1 0 -1.346496 1.296788 -1.507009 11 6 0 -1.646785 0.002112 0.186167 12 1 0 -1.887676 0.002229 1.249775 13 1 0 -1.657520 -2.155556 0.109680 14 1 0 -1.287287 -1.306380 -1.491360 15 6 0 -1.431083 -1.232630 -0.414808 16 6 0 1.427576 -1.227854 0.414137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085457 0.000000 3 H 1.088223 1.850684 0.000000 4 C 1.379217 2.153256 2.152475 0.000000 5 H 2.115087 2.447429 3.093153 1.090545 0.000000 6 H 3.428915 4.306445 3.824290 2.159428 2.452107 7 H 2.754469 3.827277 2.603827 2.157884 3.096666 8 C 3.177123 3.450776 3.484188 3.407333 3.713596 9 H 3.447511 3.557487 3.551617 4.044811 4.444919 10 H 3.471762 3.541595 4.055495 3.516230 3.490024 11 C 3.414971 4.054140 3.535825 3.313802 3.813650 12 H 3.721328 4.454268 3.510748 3.814386 4.526672 13 H 4.662056 5.514712 4.799547 3.959218 4.368058 14 H 4.253405 4.833810 4.778454 3.468532 3.442578 15 C 3.944733 4.677869 4.234890 3.325065 3.638160 16 C 2.461449 3.434712 2.756785 1.389962 2.122161 6 7 8 9 10 6 H 0.000000 7 H 1.849905 0.000000 8 C 4.650060 4.233207 0.000000 9 H 5.502530 4.813509 1.085308 0.000000 10 H 4.779314 4.751750 1.088060 1.850791 0.000000 11 C 3.951459 3.451499 1.379064 2.153379 2.152488 12 H 4.361409 3.426003 2.114913 2.447843 3.093318 13 H 3.317751 3.348465 3.428676 4.306290 3.824800 14 H 3.357080 3.928074 2.754556 3.826721 2.603888 15 C 3.232549 3.306570 2.461367 3.434762 2.756449 16 C 1.085301 1.088395 3.933056 4.665679 4.214273 11 12 13 14 15 11 C 0.000000 12 H 1.090547 0.000000 13 H 2.159049 2.451290 0.000000 14 H 2.157657 3.096247 1.849730 0.000000 15 C 1.390066 2.122308 1.085428 1.088613 0.000000 16 C 3.319108 3.633495 3.235914 3.317765 2.976425 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583089 -1.222063 0.211979 2 1 0 -1.761326 -2.142639 -0.334820 3 1 0 -1.573919 -1.291735 1.297931 4 6 0 -1.602077 0.002975 -0.421395 5 1 0 -1.686456 0.003608 -1.508671 6 1 0 -1.608316 2.161073 -0.345885 7 1 0 -1.465656 1.309829 1.290325 8 6 0 1.565600 -1.234716 -0.211950 9 1 0 1.732749 -2.157872 0.333703 10 1 0 1.542251 -1.304495 -1.297519 11 6 0 1.602757 -0.010206 0.421306 12 1 0 1.688029 -0.010839 1.508514 13 1 0 1.636192 2.147314 0.347258 14 1 0 1.495645 1.298967 -1.290440 15 6 0 1.482569 1.225239 -0.204405 16 6 0 -1.465626 1.236570 0.204398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3482259 2.3190816 1.6967200 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 208.6010515539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.516457185 A.U. after 12 cycles Convg = 0.8836D-08 -V/T = 2.0109 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 -0.005593987 0.000078753 -0.002172410 2 1 -0.001440709 -0.000374704 -0.000155140 3 1 -0.002214058 -0.000035552 -0.001530227 4 6 0.001147270 0.000883262 -0.000206113 5 1 0.000014452 -0.000025023 -0.000031807 6 1 -0.001473985 0.000415185 -0.000073040 7 1 -0.002242520 0.000035517 -0.001725716 8 6 0.005945061 0.000189730 0.002240998 9 1 0.001365027 -0.000317765 0.000187931 10 1 0.001788686 -0.000049908 0.001392856 11 6 -0.001114607 0.001006024 0.000242518 12 1 -0.000032826 -0.000020143 0.000029372 13 1 0.001544724 0.000446171 0.000040513 14 1 0.002679854 0.000034617 0.001878597 15 6 0.009406864 -0.001091148 0.003231050 16 6 -0.009779243 -0.001175015 -0.003349382 ------------------------------------------------------------------- Cartesian Forces: Max 0.009779243 RMS 0.002620084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003748533 RMS 0.001095278 Search for a saddle point. Step number 49 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 47 48 49 Eigenvalues --- -0.00195 -0.00056 0.01715 0.02022 0.02232 Eigenvalues --- 0.02243 0.02258 0.02345 0.02409 0.02588 Eigenvalues --- 0.02607 0.03074 0.03343 0.03530 0.08103 Eigenvalues --- 0.11997 0.15894 0.15984 0.15988 0.15991 Eigenvalues --- 0.15992 0.16003 0.16062 0.16067 0.16823 Eigenvalues --- 0.20867 0.20953 0.23363 0.33962 0.34248 Eigenvalues --- 0.34825 0.35867 0.36481 0.36500 0.36646 Eigenvalues --- 0.36824 0.38105 0.41157 0.45000 0.47243 Eigenvalues --- 0.47586 0.486731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R13 R8 1 0.43341 0.41982 0.40860 0.28989 -0.28901 R23 R6 R4 R7 R5 1 0.26854 -0.25745 -0.22502 -0.20260 -0.19196 RFO step: Lambda0=1.944283751D-03 Lambda=-7.91909518D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.02481487 RMS(Int)= 0.00016666 Iteration 2 RMS(Cart)= 0.00029115 RMS(Int)= 0.00002753 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05122 0.00000 0.00000 0.00034 0.00034 2.05155 R2 2.05644 0.00004 0.00000 -0.00026 -0.00026 2.05618 R3 2.60634 -0.00019 0.00000 0.00318 0.00318 2.60952 R4 6.00389 -0.00195 0.00000 -0.12990 -0.12997 5.87393 R5 6.51485 -0.00117 0.00000 -0.10589 -0.10587 6.40898 R6 6.56068 -0.00255 0.00000 -0.14543 -0.14541 6.41527 R7 6.52102 -0.00146 0.00000 -0.10746 -0.10745 6.41357 R8 6.58416 -0.00283 0.00000 -0.15419 -0.15420 6.42997 R9 2.06083 0.00003 0.00000 0.00009 0.00009 2.06092 R10 2.62665 0.00078 0.00000 -0.00263 -0.00262 2.62402 R11 6.10863 -0.00184 0.00000 0.03589 0.03586 6.14450 R12 2.05092 0.00010 0.00000 0.00055 0.00056 2.05148 R13 6.24851 -0.00345 0.00000 -0.02602 -0.02602 6.22249 R14 2.05677 0.00018 0.00000 -0.00023 -0.00023 2.05654 R15 2.05094 -0.00003 0.00000 0.00046 0.00045 2.05139 R16 2.05614 -0.00002 0.00000 -0.00017 -0.00018 2.05596 R17 2.60605 -0.00022 0.00000 0.00327 0.00326 2.60932 R18 2.06083 0.00003 0.00000 0.00009 0.00009 2.06092 R19 2.62684 0.00089 0.00000 -0.00270 -0.00270 2.62414 R20 2.05116 0.00016 0.00000 0.00044 0.00045 2.05161 R21 6.11499 -0.00211 0.00000 0.03375 0.03373 6.14872 R22 2.05718 0.00023 0.00000 -0.00037 -0.00036 2.05682 R23 6.26967 -0.00375 0.00000 -0.03292 -0.03294 6.23673 R24 5.62463 -0.00320 0.00000 0.00327 0.00335 5.62798 A1 2.03732 -0.00003 0.00000 -0.00069 -0.00075 2.03657 A2 2.11729 0.00001 0.00000 -0.00121 -0.00126 2.11603 A3 2.11210 0.00001 0.00000 -0.00137 -0.00142 2.11068 A4 2.04815 0.00017 0.00000 -0.00007 -0.00007 2.04808 A5 2.18975 -0.00029 0.00000 -0.00093 -0.00092 2.18883 A6 2.04424 0.00012 0.00000 0.00089 0.00088 2.04512 A7 2.03797 0.00000 0.00000 -0.00082 -0.00090 2.03708 A8 2.11794 0.00000 0.00000 -0.00143 -0.00150 2.11644 A9 2.11258 -0.00001 0.00000 -0.00145 -0.00153 2.11105 A10 2.04809 0.00017 0.00000 -0.00007 -0.00007 2.04803 A11 2.18969 -0.00029 0.00000 -0.00092 -0.00093 2.18877 A12 2.04432 0.00011 0.00000 0.00089 0.00089 2.04521 A13 2.11063 0.00004 0.00000 0.00070 0.00069 2.11132 A14 2.10391 -0.00012 0.00000 0.00104 0.00103 2.10494 A15 2.03511 -0.00010 0.00000 -0.00008 -0.00009 2.03502 A16 2.11160 0.00004 0.00000 0.00028 0.00027 2.11187 A17 2.10475 -0.00015 0.00000 0.00075 0.00075 2.10550 A18 2.03593 -0.00007 0.00000 -0.00034 -0.00034 2.03559 D1 -0.12188 -0.00007 0.00000 -0.01365 -0.01363 -0.13551 D2 3.07035 0.00015 0.00000 -0.01101 -0.01100 3.05935 D3 -3.06306 0.00001 0.00000 0.00608 0.00608 -3.05698 D4 0.12917 0.00023 0.00000 0.00872 0.00871 0.13788 D5 -3.01396 0.00015 0.00000 -0.00818 -0.00816 -3.02212 D6 -0.14575 -0.00063 0.00000 -0.00524 -0.00525 -0.15100 D7 0.17817 0.00036 0.00000 -0.00553 -0.00550 0.17266 D8 3.04638 -0.00042 0.00000 -0.00259 -0.00260 3.04378 D9 -0.12393 0.00012 0.00000 -0.01300 -0.01298 -0.13690 D10 3.06919 0.00032 0.00000 -0.01069 -0.01066 3.05853 D11 -3.07623 0.00019 0.00000 0.01069 0.01066 -3.06557 D12 0.11689 0.00039 0.00000 0.01300 0.01298 0.12986 D13 -3.01738 0.00032 0.00000 -0.00676 -0.00674 -3.02412 D14 -0.16042 -0.00046 0.00000 0.00011 0.00009 -0.16033 D15 0.17564 0.00052 0.00000 -0.00442 -0.00441 0.17123 D16 3.03260 -0.00026 0.00000 0.00244 0.00243 3.03503 Item Value Threshold Converged? Maximum Force 0.003749 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.082817 0.001800 NO RMS Displacement 0.024773 0.001200 NO Predicted change in Energy=-1.446464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497864 1.231474 0.419727 2 1 0 1.754608 2.152189 -0.095026 3 1 0 1.319798 1.303687 1.490710 4 6 0 1.642659 0.003228 -0.194544 5 1 0 1.899430 0.000342 -1.254476 6 1 0 1.670398 -2.153349 -0.105695 7 1 0 1.260663 -1.298196 1.482642 8 6 0 -1.495080 1.228618 -0.419383 9 1 0 -1.750690 2.149883 0.094766 10 1 0 -1.308791 1.300830 -1.488846 11 6 0 -1.642994 0.000642 0.194440 12 1 0 -1.899928 -0.001875 1.254333 13 1 0 -1.673891 -2.155700 0.106097 14 1 0 -1.271389 -1.301417 -1.484392 15 6 0 -1.432838 -1.231618 -0.410275 16 6 0 1.430195 -1.228695 0.409904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085635 0.000000 3 H 1.088084 1.850290 0.000000 4 C 1.380900 2.154174 2.153024 0.000000 5 H 2.116577 2.448620 3.093659 1.090594 0.000000 6 H 3.429703 4.306374 3.823941 2.158585 2.451640 7 H 2.754139 3.825986 2.602567 2.156984 3.096133 8 C 3.108348 3.393916 3.402591 3.376025 3.705232 9 H 3.391486 3.510433 3.477442 4.025748 4.445712 10 H 3.394816 3.471593 3.973316 3.474197 3.469709 11 C 3.380931 4.031953 3.486600 3.308600 3.827287 12 H 3.709812 4.451561 3.482385 3.827427 4.552938 13 H 4.650951 5.509352 4.779820 3.968735 4.389567 14 H 4.208322 4.797331 4.727795 3.443470 3.435336 15 C 3.917237 4.659329 4.197443 3.321155 3.651632 16 C 2.461120 3.433741 2.755592 1.388573 2.121527 6 7 8 9 10 6 H 0.000000 7 H 1.849861 0.000000 8 C 4.642882 4.194831 0.000000 9 H 5.501076 4.783691 1.085548 0.000000 10 H 4.766553 4.710283 1.087966 1.850403 0.000000 11 C 3.963373 3.431861 1.380791 2.154245 2.153051 12 H 4.384717 3.423727 2.116445 2.448863 3.093786 13 H 3.350989 3.352878 3.429535 4.306283 3.824230 14 H 3.358676 3.900588 2.754153 3.825564 2.602519 15 C 3.251528 3.292798 2.461041 3.433751 2.755358 16 C 1.085598 1.088273 3.909391 4.651036 4.183992 11 12 13 14 15 11 C 0.000000 12 H 1.090594 0.000000 13 H 2.158372 2.451224 0.000000 14 H 2.156831 3.095881 1.849720 0.000000 15 C 1.388636 2.121641 1.085667 1.088423 0.000000 16 C 3.316954 3.647995 3.253764 3.300333 2.978198 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545510 -1.225409 0.212517 2 1 0 -1.733391 -2.145428 -0.332340 3 1 0 -1.514727 -1.297758 1.297756 4 6 0 -1.601073 0.003062 -0.415697 5 1 0 -1.711586 0.006377 -1.500673 6 1 0 -1.632688 2.159769 -0.331392 7 1 0 -1.445482 1.303888 1.297844 8 6 0 1.533621 -1.233861 -0.212581 9 1 0 1.713690 -2.155806 0.331485 10 1 0 1.493954 -1.305905 -1.297434 11 6 0 1.601362 -0.006138 0.415663 12 1 0 1.712062 -0.004051 1.500622 13 1 0 1.651889 2.150034 0.332376 14 1 0 1.465858 1.296462 -1.298044 15 6 0 1.479762 1.226590 -0.211955 16 6 0 -1.468092 1.234493 0.212021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3485014 2.3527104 1.7139489 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 209.0679245503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.517902136 A.U. after 12 cycles Convg = 0.9419D-08 -V/T = 2.0109 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 -0.006325731 0.000341808 -0.002287072 2 1 -0.001623447 -0.000435710 -0.000158012 3 1 -0.002143060 -0.000043576 -0.001524594 4 6 0.001115255 0.000349274 -0.000067856 5 1 -0.000011520 -0.000007255 -0.000025670 6 1 -0.001642476 0.000498635 -0.000072701 7 1 -0.002188268 0.000035772 -0.001706664 8 6 0.006540561 0.000426958 0.002349513 9 1 0.001571920 -0.000404482 0.000168788 10 1 0.001868120 -0.000049781 0.001426286 11 6 -0.001087666 0.000439834 0.000094560 12 1 0.000000213 -0.000006506 0.000024155 13 1 0.001689158 0.000512716 0.000062598 14 1 0.002470797 0.000033078 0.001814718 15 6 0.008918492 -0.000815864 0.003132733 16 6 -0.009152349 -0.000874901 -0.003230780 ------------------------------------------------------------------- Cartesian Forces: Max 0.009152349 RMS 0.002592945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003467364 RMS 0.001074717 Search for a saddle point. Step number 50 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 47 48 49 50 Eigenvalues --- -0.00166 -0.00034 0.01522 0.02020 0.02232 Eigenvalues --- 0.02244 0.02256 0.02349 0.02410 0.02581 Eigenvalues --- 0.02586 0.03073 0.03342 0.03505 0.08016 Eigenvalues --- 0.12001 0.15915 0.15965 0.15986 0.15990 Eigenvalues --- 0.15991 0.16002 0.16062 0.16066 0.16799 Eigenvalues --- 0.20829 0.20866 0.23287 0.34040 0.34232 Eigenvalues --- 0.34792 0.35836 0.36481 0.36500 0.36652 Eigenvalues --- 0.36828 0.38088 0.41160 0.44996 0.47223 Eigenvalues --- 0.47562 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R11 R6 R21 R4 1 0.39752 -0.37256 0.36302 -0.35922 0.31905 R24 R7 R5 R13 R23 1 -0.31852 0.27433 0.26373 -0.18849 -0.16378 RFO step: Lambda0=6.616115514D-06 Lambda=-8.17221457D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02330668 RMS(Int)= 0.00004359 Iteration 2 RMS(Cart)= 0.00003227 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05155 0.00001 0.00000 0.00013 0.00013 2.05168 R2 2.05618 0.00003 0.00000 -0.00006 -0.00006 2.05612 R3 2.60952 -0.00002 0.00000 -0.00086 -0.00086 2.60866 R4 5.87393 -0.00218 0.00000 -0.09763 -0.09766 5.77627 R5 6.40898 -0.00148 0.00000 -0.08227 -0.08225 6.32673 R6 6.41527 -0.00264 0.00000 -0.10049 -0.10049 6.31478 R7 6.41357 -0.00169 0.00000 -0.08118 -0.08117 6.33241 R8 6.42997 -0.00283 0.00000 -0.09986 -0.09985 6.33012 R9 2.06092 0.00002 0.00000 0.00005 0.00005 2.06098 R10 2.62402 0.00038 0.00000 0.00072 0.00072 2.62475 R11 6.14450 -0.00194 0.00000 -0.08423 -0.08422 6.06028 R12 2.05148 0.00004 0.00000 0.00026 0.00025 2.05174 R13 6.22249 -0.00327 0.00000 -0.10244 -0.10243 6.12005 R14 2.05654 0.00010 0.00000 0.00009 0.00008 2.05662 R15 2.05139 -0.00003 0.00000 0.00013 0.00013 2.05152 R16 2.05596 0.00000 0.00000 -0.00008 -0.00008 2.05588 R17 2.60932 -0.00004 0.00000 -0.00087 -0.00087 2.60844 R18 2.06092 0.00002 0.00000 0.00005 0.00005 2.06097 R19 2.62414 0.00046 0.00000 0.00073 0.00073 2.62488 R20 2.05161 0.00009 0.00000 0.00026 0.00026 2.05187 R21 6.14872 -0.00213 0.00000 -0.08333 -0.08331 6.06541 R22 2.05682 0.00012 0.00000 0.00011 0.00011 2.05693 R23 6.23673 -0.00347 0.00000 -0.10136 -0.10135 6.13537 R24 5.62798 -0.00303 0.00000 -0.10593 -0.10597 5.52201 A1 2.03657 -0.00003 0.00000 -0.00075 -0.00076 2.03581 A2 2.11603 0.00001 0.00000 -0.00078 -0.00079 2.11525 A3 2.11068 -0.00001 0.00000 -0.00008 -0.00009 2.11059 A4 2.04808 0.00013 0.00000 0.00014 0.00014 2.04822 A5 2.18883 -0.00026 0.00000 -0.00012 -0.00013 2.18870 A6 2.04512 0.00012 0.00000 -0.00032 -0.00032 2.04480 A7 2.03708 -0.00002 0.00000 -0.00057 -0.00058 2.03650 A8 2.11644 0.00002 0.00000 -0.00087 -0.00088 2.11556 A9 2.11105 -0.00003 0.00000 0.00001 0.00001 2.11106 A10 2.04803 0.00013 0.00000 0.00006 0.00006 2.04808 A11 2.18877 -0.00025 0.00000 -0.00014 -0.00015 2.18861 A12 2.04521 0.00011 0.00000 -0.00021 -0.00022 2.04499 A13 2.11132 0.00003 0.00000 -0.00148 -0.00152 2.10981 A14 2.10494 -0.00009 0.00000 -0.00103 -0.00107 2.10388 A15 2.03502 -0.00009 0.00000 -0.00141 -0.00145 2.03356 A16 2.11187 0.00004 0.00000 -0.00158 -0.00162 2.11026 A17 2.10550 -0.00011 0.00000 -0.00089 -0.00093 2.10457 A18 2.03559 -0.00007 0.00000 -0.00120 -0.00124 2.03435 D1 -0.13551 -0.00011 0.00000 -0.00449 -0.00448 -0.13999 D2 3.05935 0.00012 0.00000 0.00233 0.00235 3.06170 D3 -3.05698 0.00006 0.00000 0.00437 0.00437 -3.05262 D4 0.13788 0.00029 0.00000 0.01119 0.01119 0.14907 D5 -3.02212 0.00008 0.00000 0.00281 0.00279 -3.01933 D6 -0.15100 -0.00056 0.00000 -0.01348 -0.01347 -0.16447 D7 0.17266 0.00031 0.00000 0.00960 0.00959 0.18225 D8 3.04378 -0.00033 0.00000 -0.00668 -0.00667 3.03711 D9 -0.13690 0.00002 0.00000 -0.00430 -0.00430 -0.14120 D10 3.05853 0.00025 0.00000 0.00246 0.00247 3.06100 D11 -3.06557 0.00017 0.00000 0.00384 0.00384 -3.06173 D12 0.12986 0.00039 0.00000 0.01061 0.01061 0.14047 D13 -3.02412 0.00021 0.00000 0.00304 0.00302 -3.02110 D14 -0.16033 -0.00044 0.00000 -0.01390 -0.01389 -0.17422 D15 0.17123 0.00043 0.00000 0.00979 0.00978 0.18101 D16 3.03503 -0.00022 0.00000 -0.00715 -0.00714 3.02789 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.053397 0.001800 NO RMS Displacement 0.023319 0.001200 NO Predicted change in Energy=-2.416987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473436 1.231513 0.411479 2 1 0 1.735898 2.151580 -0.101686 3 1 0 1.292102 1.304471 1.481829 4 6 0 1.624725 0.003367 -0.200398 5 1 0 1.888579 -0.000188 -1.258615 6 1 0 1.651930 -2.152669 -0.110671 7 1 0 1.232406 -1.297616 1.474517 8 6 0 -1.470460 1.228286 -0.411130 9 1 0 -1.731433 2.148916 0.101603 10 1 0 -1.280565 1.301255 -1.479863 11 6 0 -1.624970 0.000456 0.200319 12 1 0 -1.888831 -0.002582 1.258534 13 1 0 -1.655912 -2.155394 0.110909 14 1 0 -1.244002 -1.301176 -1.476429 15 6 0 -1.406079 -1.231736 -0.402325 16 6 0 1.403188 -1.228438 0.401910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085701 0.000000 3 H 1.088050 1.849883 0.000000 4 C 1.380444 2.153351 2.152532 0.000000 5 H 2.116281 2.447835 3.093211 1.090621 0.000000 6 H 3.428876 4.305077 3.823264 2.158074 2.450909 7 H 2.754023 3.825555 2.602782 2.156806 3.095786 8 C 3.056668 3.350964 3.349753 3.335417 3.675667 9 H 3.347960 3.473287 3.429267 3.994795 4.424176 10 H 3.341640 3.423664 3.923040 3.429615 3.433101 11 C 3.340689 4.001746 3.442677 3.274309 3.804407 12 H 3.680398 4.430493 3.446241 3.804417 4.539259 13 H 4.621071 5.486310 4.747723 3.939510 4.368516 14 H 4.166915 4.763533 4.687484 3.399954 3.398982 15 C 3.875755 4.627011 4.154823 3.279028 3.620044 16 C 2.460973 3.433486 2.755756 1.388956 2.121685 6 7 8 9 10 6 H 0.000000 7 H 1.849307 0.000000 8 C 4.611991 4.152268 0.000000 9 H 5.476846 4.748455 1.085616 0.000000 10 H 4.733266 4.668781 1.087923 1.850094 0.000000 11 C 3.933285 3.387207 1.380329 2.153361 2.152604 12 H 4.362864 3.386131 2.116092 2.447899 3.093347 13 H 3.315256 3.307203 3.428733 4.304983 3.823593 14 H 3.313119 3.852362 2.753966 3.825038 2.602690 15 C 3.206961 3.238592 2.460880 3.433454 2.755519 16 C 1.085732 1.088318 3.867090 4.617635 4.140405 11 12 13 14 15 11 C 0.000000 12 H 1.090620 0.000000 13 H 2.157925 2.450693 0.000000 14 H 2.156587 3.095509 1.849054 0.000000 15 C 1.389024 2.121867 1.085804 1.088481 0.000000 16 C 3.274226 3.615787 3.209676 3.246701 2.922120 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520040 -1.224585 0.214380 2 1 0 -1.716823 -2.143779 -0.328856 3 1 0 -1.481145 -1.297770 1.299269 4 6 0 -1.584358 0.003885 -0.411999 5 1 0 -1.706952 0.008028 -1.495700 6 1 0 -1.613783 2.160064 -0.326504 7 1 0 -1.409751 1.304032 1.300000 8 6 0 1.506370 -1.234427 -0.214530 9 1 0 1.693769 -2.155905 0.327983 10 1 0 1.458144 -1.307129 -1.298949 11 6 0 1.584560 -0.006957 0.411979 12 1 0 1.707189 -0.004508 1.495680 13 1 0 1.636300 2.148694 0.327524 14 1 0 1.432704 1.295437 -1.300205 15 6 0 1.452032 1.225853 -0.214122 16 6 0 -1.438504 1.235037 0.214252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3513457 2.4197697 1.7490844 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 210.0543711809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.520330043 A.U. after 12 cycles Convg = 0.3329D-08 -V/T = 2.0109 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 -0.006336601 0.000324023 -0.002370948 2 1 -0.001643841 -0.000407931 -0.000153442 3 1 -0.002200834 -0.000043929 -0.001520034 4 6 0.001442273 0.000406880 -0.000129098 5 1 -0.000008812 0.000005584 -0.000040276 6 1 -0.001718700 0.000489419 -0.000055270 7 1 -0.002270148 0.000033451 -0.001750666 8 6 0.006568443 0.000420221 0.002462619 9 1 0.001583546 -0.000373841 0.000145590 10 1 0.001905144 -0.000048444 0.001417275 11 6 -0.001419827 0.000517955 0.000153360 12 1 -0.000003435 -0.000002201 0.000038479 13 1 0.001778148 0.000508309 0.000065303 14 1 0.002574261 0.000033850 0.001862252 15 6 0.009248437 -0.000892205 0.003265171 16 6 -0.009498052 -0.000971142 -0.003390316 ------------------------------------------------------------------- Cartesian Forces: Max 0.009498052 RMS 0.002672284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003658206 RMS 0.001108427 Search for a saddle point. Step number 51 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 49 50 51 Eigenvalues --- -0.00144 -0.00049 0.01452 0.02016 0.02233 Eigenvalues --- 0.02246 0.02255 0.02356 0.02412 0.02566 Eigenvalues --- 0.02585 0.03085 0.03340 0.03501 0.07956 Eigenvalues --- 0.12000 0.15902 0.15950 0.15982 0.15988 Eigenvalues --- 0.15989 0.16002 0.16061 0.16066 0.16784 Eigenvalues --- 0.20725 0.20868 0.23238 0.33971 0.34194 Eigenvalues --- 0.34760 0.35803 0.36480 0.36500 0.36653 Eigenvalues --- 0.36829 0.38078 0.41162 0.44969 0.47203 Eigenvalues --- 0.47551 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R11 R21 R24 R8 R13 1 0.46140 0.44667 0.42924 -0.27906 0.27532 R23 R6 R4 R7 R5 1 0.25100 -0.24766 -0.19653 -0.16223 -0.14894 RFO step: Lambda0=2.188021250D-03 Lambda=-8.01730391D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.237 Iteration 1 RMS(Cart)= 0.02562522 RMS(Int)= 0.00021014 Iteration 2 RMS(Cart)= 0.00033453 RMS(Int)= 0.00003468 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05168 0.00001 0.00000 0.00055 0.00055 2.05223 R2 2.05612 0.00011 0.00000 -0.00022 -0.00021 2.05590 R3 2.60866 0.00003 0.00000 0.00439 0.00440 2.61306 R4 5.77627 -0.00210 0.00000 -0.12666 -0.12669 5.64957 R5 6.32673 -0.00139 0.00000 -0.09849 -0.09848 6.22825 R6 6.31478 -0.00274 0.00000 -0.14620 -0.14618 6.16861 R7 6.33241 -0.00163 0.00000 -0.10148 -0.10148 6.23093 R8 6.33012 -0.00294 0.00000 -0.15514 -0.15515 6.17497 R9 2.06098 0.00003 0.00000 0.00011 0.00011 2.06108 R10 2.62475 0.00052 0.00000 -0.00346 -0.00345 2.62129 R11 6.06028 -0.00194 0.00000 0.05186 0.05182 6.11210 R12 2.05174 0.00003 0.00000 0.00058 0.00060 2.05234 R13 6.12005 -0.00345 0.00000 -0.02088 -0.02089 6.09917 R14 2.05662 0.00016 0.00000 -0.00043 -0.00043 2.05620 R15 2.05152 -0.00005 0.00000 0.00061 0.00061 2.05212 R16 2.05588 0.00007 0.00000 -0.00013 -0.00014 2.05574 R17 2.60844 0.00000 0.00000 0.00447 0.00447 2.61291 R18 2.06097 0.00003 0.00000 0.00010 0.00010 2.06108 R19 2.62488 0.00060 0.00000 -0.00352 -0.00352 2.62135 R20 2.05187 0.00010 0.00000 0.00053 0.00054 2.05241 R21 6.06541 -0.00217 0.00000 0.04848 0.04846 6.11386 R22 2.05693 0.00020 0.00000 -0.00057 -0.00056 2.05637 R23 6.13537 -0.00366 0.00000 -0.02815 -0.02817 6.10720 R24 5.52201 -0.00305 0.00000 0.02034 0.02045 5.54245 A1 2.03581 -0.00004 0.00000 -0.00090 -0.00098 2.03483 A2 2.11525 0.00005 0.00000 -0.00132 -0.00139 2.11385 A3 2.11059 -0.00003 0.00000 -0.00204 -0.00211 2.10848 A4 2.04822 0.00018 0.00000 0.00004 0.00004 2.04826 A5 2.18870 -0.00039 0.00000 -0.00183 -0.00183 2.18687 A6 2.04480 0.00020 0.00000 0.00163 0.00162 2.04642 A7 2.03650 -0.00004 0.00000 -0.00122 -0.00132 2.03517 A8 2.11556 0.00009 0.00000 -0.00140 -0.00149 2.11406 A9 2.11106 -0.00006 0.00000 -0.00227 -0.00237 2.10869 A10 2.04808 0.00020 0.00000 0.00013 0.00013 2.04821 A11 2.18861 -0.00039 0.00000 -0.00181 -0.00181 2.18680 A12 2.04499 0.00018 0.00000 0.00153 0.00153 2.04653 A13 2.10981 0.00006 0.00000 0.00136 0.00133 2.11113 A14 2.10388 -0.00012 0.00000 0.00145 0.00143 2.10530 A15 2.03356 -0.00010 0.00000 0.00040 0.00038 2.03394 A16 2.11026 0.00010 0.00000 0.00110 0.00108 2.11134 A17 2.10457 -0.00015 0.00000 0.00103 0.00102 2.10558 A18 2.03435 -0.00009 0.00000 -0.00003 -0.00004 2.03432 D1 -0.13999 -0.00010 0.00000 -0.01536 -0.01535 -0.15534 D2 3.06170 0.00024 0.00000 -0.01215 -0.01214 3.04956 D3 -3.05262 0.00004 0.00000 0.00709 0.00709 -3.04552 D4 0.14907 0.00038 0.00000 0.01030 0.01030 0.15937 D5 -3.01933 -0.00003 0.00000 -0.01248 -0.01245 -3.03177 D6 -0.16447 -0.00066 0.00000 -0.00381 -0.00382 -0.16829 D7 0.18225 0.00030 0.00000 -0.00922 -0.00920 0.17306 D8 3.03711 -0.00032 0.00000 -0.00056 -0.00057 3.03654 D9 -0.14120 0.00005 0.00000 -0.01492 -0.01490 -0.15610 D10 3.06100 0.00038 0.00000 -0.01206 -0.01204 3.04897 D11 -3.06173 0.00015 0.00000 0.01178 0.01176 -3.04998 D12 0.14047 0.00048 0.00000 0.01464 0.01462 0.15509 D13 -3.02110 0.00011 0.00000 -0.01128 -0.01126 -3.03236 D14 -0.17422 -0.00054 0.00000 0.00165 0.00163 -0.17258 D15 0.18101 0.00044 0.00000 -0.00838 -0.00836 0.17265 D16 3.02789 -0.00021 0.00000 0.00455 0.00454 3.03243 Item Value Threshold Converged? Maximum Force 0.003658 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.083895 0.001800 NO RMS Displacement 0.025585 0.001200 NO Predicted change in Energy=-1.365353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442813 1.230855 0.393663 2 1 0 1.712442 2.151183 -0.115921 3 1 0 1.247706 1.304662 1.461415 4 6 0 1.626240 0.000070 -0.209313 5 1 0 1.909091 -0.004812 -1.262664 6 1 0 1.673370 -2.154392 -0.108410 7 1 0 1.222544 -1.295032 1.465884 8 6 0 -1.441279 1.229844 -0.393661 9 1 0 -1.709871 2.150576 0.115621 10 1 0 -1.242643 1.303365 -1.460691 11 6 0 -1.626052 -0.000623 0.209376 12 1 0 -1.908261 -0.005074 1.262899 13 1 0 -1.675619 -2.154982 0.108774 14 1 0 -1.228774 -1.296243 -1.466872 15 6 0 -1.412745 -1.230160 -0.396388 16 6 0 1.411052 -1.229193 0.396270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085992 0.000000 3 H 1.087938 1.849477 0.000000 4 C 1.382771 2.154864 2.153271 0.000000 5 H 2.118421 2.449899 3.093988 1.090678 0.000000 6 H 3.430034 4.305759 3.822381 2.157339 2.451237 7 H 2.752868 3.823416 2.599820 2.155585 3.095318 8 C 2.989626 3.297265 3.267651 3.309984 3.674850 9 H 3.295847 3.430136 3.357677 3.982448 4.431958 10 H 3.264286 3.355552 3.839342 3.390430 3.418182 11 C 3.311862 3.985176 3.395564 3.279131 3.829380 12 H 3.675974 4.433968 3.422710 3.828855 4.577187 13 H 4.611906 5.483841 4.727009 3.955718 4.399344 14 H 4.121310 4.728696 4.633846 3.378312 3.399367 15 C 3.851621 4.612910 4.117615 3.283884 3.645066 16 C 2.460254 3.432218 2.753477 1.387128 2.121135 6 7 8 9 10 6 H 0.000000 7 H 1.849364 0.000000 8 C 4.608194 4.114469 0.000000 9 H 5.479896 4.721703 1.085936 0.000000 10 H 4.721004 4.625328 1.087849 1.849548 0.000000 11 C 3.952960 3.371766 1.382694 2.154872 2.153256 12 H 4.396377 3.392216 2.118321 2.449986 3.094027 13 H 3.356024 3.313701 3.429927 4.305700 3.822415 14 H 3.317270 3.822306 2.752827 3.823127 2.599652 15 C 3.234384 3.227540 2.460170 3.432173 2.753257 16 C 1.086051 1.088092 3.847940 4.608878 4.111478 11 12 13 14 15 11 C 0.000000 12 H 1.090675 0.000000 13 H 2.157277 2.451170 0.000000 14 H 2.155521 3.095234 1.849260 0.000000 15 C 1.387159 2.121227 1.086088 1.088186 0.000000 16 C 3.281510 3.642437 3.235317 3.231791 2.932940 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482062 -1.228187 0.215674 2 1 0 -1.689452 -2.148165 -0.322850 3 1 0 -1.418114 -1.302086 1.299213 4 6 0 -1.588810 0.002774 -0.405129 5 1 0 -1.741721 0.007903 -1.485022 6 1 0 -1.644088 2.157338 -0.310731 7 1 0 -1.389156 1.297563 1.306656 8 6 0 1.476262 -1.232331 -0.215800 9 1 0 1.679457 -2.153409 0.322332 10 1 0 1.408468 -1.305754 -1.299049 11 6 0 1.588622 -0.002047 0.405182 12 1 0 1.740891 0.002159 1.485167 13 1 0 1.653782 2.152201 0.311299 14 1 0 1.399975 1.293872 -1.306915 15 6 0 1.452551 1.227717 -0.222015 16 6 0 -1.446570 1.231803 0.222072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548797 2.4448896 1.7615846 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 210.4063874369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.521708267 A.U. after 12 cycles Convg = 0.7664D-08 -V/T = 2.0109 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 -0.007313625 0.000684172 -0.002400551 2 1 -0.001846102 -0.000529625 -0.000142366 3 1 -0.002041222 -0.000052707 -0.001551110 4 6 0.001140305 -0.000171493 0.000031123 5 1 -0.000035723 0.000004127 -0.000019285 6 1 -0.001857702 0.000597979 -0.000065602 7 1 -0.002152929 0.000034957 -0.001686865 8 6 0.007430895 0.000733856 0.002453580 9 1 0.001817735 -0.000506416 0.000145786 10 1 0.001907445 -0.000051462 0.001481526 11 6 -0.001136680 -0.000136673 -0.000021197 12 1 0.000024670 -0.000000922 0.000017826 13 1 0.001885935 0.000608899 0.000068517 14 1 0.002291996 0.000036250 0.001752003 15 6 0.008544722 -0.000615383 0.003128155 16 6 -0.008659719 -0.000635558 -0.003191539 ------------------------------------------------------------------- Cartesian Forces: Max 0.008659719 RMS 0.002646346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003254629 RMS 0.001087995 Search for a saddle point. Step number 52 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 50 51 52 Eigenvalues --- -0.00172 0.00068 0.01163 0.02011 0.02233 Eigenvalues --- 0.02247 0.02252 0.02360 0.02413 0.02545 Eigenvalues --- 0.02585 0.03086 0.03343 0.03493 0.07836 Eigenvalues --- 0.12000 0.15905 0.15918 0.15978 0.15986 Eigenvalues --- 0.15988 0.16002 0.16060 0.16065 0.16754 Eigenvalues --- 0.20572 0.20866 0.23150 0.33990 0.34296 Eigenvalues --- 0.34724 0.35772 0.36480 0.36500 0.36659 Eigenvalues --- 0.36832 0.38056 0.41164 0.44977 0.47189 Eigenvalues --- 0.47523 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R7 R5 1 0.46213 0.43630 0.40913 0.35684 0.34611 R11 R21 R24 D5 D13 1 -0.23274 -0.21985 -0.18709 0.07248 0.07092 RFO step: Lambda0=2.258589418D-03 Lambda=-7.21823212D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.02585017 RMS(Int)= 0.00016624 Iteration 2 RMS(Cart)= 0.00022633 RMS(Int)= 0.00005621 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05223 0.00002 0.00000 -0.00047 -0.00046 2.05177 R2 2.05590 0.00000 0.00000 -0.00007 -0.00006 2.05584 R3 2.61306 0.00022 0.00000 -0.00594 -0.00594 2.60712 R4 5.64957 -0.00250 0.00000 0.03014 0.03016 5.67973 R5 6.22825 -0.00188 0.00000 0.02319 0.02320 6.25145 R6 6.16861 -0.00272 0.00000 0.04425 0.04426 6.21287 R7 6.23093 -0.00199 0.00000 0.02736 0.02735 6.25828 R8 6.17497 -0.00282 0.00000 0.05345 0.05344 6.22840 R9 2.06108 0.00001 0.00000 -0.00008 -0.00008 2.06100 R10 2.62129 0.00003 0.00000 0.00482 0.00483 2.62612 R11 6.11210 -0.00208 0.00000 -0.14226 -0.14225 5.96985 R12 2.05234 -0.00003 0.00000 -0.00026 -0.00027 2.05207 R13 6.09917 -0.00315 0.00000 -0.10278 -0.10277 5.99640 R14 2.05620 0.00006 0.00000 0.00055 0.00054 2.05674 R15 2.05212 0.00000 0.00000 -0.00046 -0.00046 2.05166 R16 2.05574 0.00001 0.00000 -0.00004 -0.00004 2.05569 R17 2.61291 0.00022 0.00000 -0.00598 -0.00598 2.60693 R18 2.06108 0.00001 0.00000 -0.00008 -0.00008 2.06100 R19 2.62135 0.00007 0.00000 0.00482 0.00481 2.62616 R20 2.05241 0.00000 0.00000 -0.00026 -0.00027 2.05214 R21 6.11386 -0.00218 0.00000 -0.13754 -0.13750 5.97636 R22 2.05637 0.00007 0.00000 0.00064 0.00063 2.05701 R23 6.10720 -0.00325 0.00000 -0.09599 -0.09598 6.01122 R24 5.54245 -0.00291 0.00000 -0.14375 -0.14383 5.39862 A1 2.03483 -0.00003 0.00000 0.00029 0.00026 2.03509 A2 2.11385 0.00001 0.00000 0.00047 0.00044 2.11429 A3 2.10848 -0.00004 0.00000 0.00227 0.00223 2.11071 A4 2.04826 0.00011 0.00000 0.00010 0.00010 2.04835 A5 2.18687 -0.00025 0.00000 0.00191 0.00192 2.18879 A6 2.04642 0.00012 0.00000 -0.00206 -0.00207 2.04436 A7 2.03517 -0.00003 0.00000 0.00076 0.00071 2.03588 A8 2.11406 0.00003 0.00000 0.00045 0.00041 2.11447 A9 2.10869 -0.00005 0.00000 0.00262 0.00257 2.11127 A10 2.04821 0.00012 0.00000 -0.00005 -0.00005 2.04816 A11 2.18680 -0.00024 0.00000 0.00186 0.00185 2.18865 A12 2.04653 0.00011 0.00000 -0.00188 -0.00188 2.04465 A13 2.11113 0.00003 0.00000 -0.00334 -0.00351 2.10762 A14 2.10530 -0.00008 0.00000 -0.00294 -0.00311 2.10219 A15 2.03394 -0.00007 0.00000 -0.00211 -0.00230 2.03164 A16 2.11134 0.00004 0.00000 -0.00326 -0.00339 2.10795 A17 2.10558 -0.00009 0.00000 -0.00237 -0.00251 2.10308 A18 2.03432 -0.00007 0.00000 -0.00160 -0.00175 2.03257 D1 -0.15534 -0.00018 0.00000 0.01128 0.01127 -0.14406 D2 3.04956 0.00007 0.00000 0.01236 0.01235 3.06191 D3 -3.04552 0.00012 0.00000 -0.00312 -0.00311 -3.04863 D4 0.15937 0.00037 0.00000 -0.00204 -0.00203 0.15734 D5 -3.03177 0.00001 0.00000 0.02251 0.02248 -3.00930 D6 -0.16829 -0.00050 0.00000 -0.00856 -0.00853 -0.17681 D7 0.17306 0.00026 0.00000 0.02351 0.02348 0.19654 D8 3.03654 -0.00025 0.00000 -0.00755 -0.00752 3.02902 D9 -0.15610 -0.00011 0.00000 0.01115 0.01116 -0.14494 D10 3.04897 0.00014 0.00000 0.01271 0.01273 3.06170 D11 -3.04998 0.00017 0.00000 -0.00744 -0.00746 -3.05744 D12 0.15509 0.00042 0.00000 -0.00588 -0.00589 0.14920 D13 -3.03236 0.00007 0.00000 0.02139 0.02133 -3.01103 D14 -0.17258 -0.00045 0.00000 -0.01419 -0.01416 -0.18674 D15 0.17265 0.00031 0.00000 0.02289 0.02284 0.19549 D16 3.03243 -0.00020 0.00000 -0.01268 -0.01265 3.01978 Item Value Threshold Converged? Maximum Force 0.003255 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.073052 0.001800 NO RMS Displacement 0.025876 0.001200 NO Predicted change in Energy=-1.235600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449157 1.231225 0.404193 2 1 0 1.720542 2.150980 -0.104973 3 1 0 1.262204 1.303265 1.473489 4 6 0 1.604855 0.004453 -0.207496 5 1 0 1.877955 0.001869 -1.263381 6 1 0 1.634712 -2.151025 -0.119235 7 1 0 1.199595 -1.298802 1.462314 8 6 0 -1.445781 1.227562 -0.403804 9 1 0 -1.715307 2.147951 0.105083 10 1 0 -1.250149 1.299652 -1.471464 11 6 0 -1.605316 0.001145 0.207383 12 1 0 -1.878792 -0.000762 1.263169 13 1 0 -1.639402 -2.154130 0.119226 14 1 0 -1.211130 -1.302644 -1.464145 15 6 0 -1.375637 -1.232202 -0.390435 16 6 0 1.372506 -1.228494 0.390060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085749 0.000000 3 H 1.087904 1.849388 0.000000 4 C 1.379628 2.152086 2.151751 0.000000 5 H 2.115652 2.446500 3.092448 1.090634 0.000000 6 H 3.427538 4.302884 3.821995 2.157490 2.450140 7 H 2.753713 3.824758 2.602844 2.156612 3.095372 8 C 3.005584 3.311737 3.295928 3.292554 3.645327 9 H 3.308124 3.442266 3.384021 3.964311 4.403395 10 H 3.287707 3.378914 3.871005 3.380267 3.393018 11 C 3.298731 3.972491 3.394291 3.236871 3.781047 12 H 3.651146 4.411010 3.407429 3.781359 4.527317 13 H 4.591408 5.465662 4.712422 3.910426 4.351061 14 H 4.121687 4.729648 4.640888 3.349245 3.359242 15 C 3.831366 4.594968 4.106216 3.232045 3.587593 16 C 2.460953 3.433225 2.756045 1.389683 2.122060 6 7 8 9 10 6 H 0.000000 7 H 1.848488 0.000000 8 C 4.580967 4.106449 0.000000 9 H 5.454735 4.713686 1.085692 0.000000 10 H 4.696607 4.621717 1.087827 1.849726 0.000000 11 C 3.903370 3.336501 1.379528 2.152054 2.151927 12 H 4.345041 3.346795 2.115438 2.446396 3.092651 13 H 3.282788 3.255054 3.427373 4.302773 3.822358 14 H 3.259961 3.791540 2.753421 3.824040 2.602599 15 C 3.159111 3.173158 2.460800 3.433125 2.755841 16 C 1.085908 1.088379 3.821671 4.584341 4.090857 11 12 13 14 15 11 C 0.000000 12 H 1.090632 0.000000 13 H 2.157347 2.450083 0.000000 14 H 2.156213 3.094982 1.848109 0.000000 15 C 1.389707 2.122267 1.085945 1.088521 0.000000 16 C 3.226888 3.583375 3.162553 3.180998 2.856829 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494787 -1.223165 0.218873 2 1 0 -1.704795 -2.141811 -0.320420 3 1 0 -1.444005 -1.295550 1.303178 4 6 0 -1.566104 0.004037 -0.407435 5 1 0 -1.704391 0.007415 -1.489262 6 1 0 -1.595720 2.159690 -0.323460 7 1 0 -1.367102 1.306156 1.300154 8 6 0 1.478695 -1.234767 -0.219082 9 1 0 1.677425 -2.156232 0.319561 10 1 0 1.418354 -1.306466 -1.302865 11 6 0 1.566501 -0.008834 0.407397 12 1 0 1.705198 -0.007723 1.489173 13 1 0 1.622480 2.146188 0.324383 14 1 0 1.392115 1.296000 -1.300307 15 6 0 1.420083 1.225330 -0.214443 16 6 0 -1.404314 1.236121 0.214668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3553296 2.4949512 1.7877949 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 211.1465977032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.523031316 A.U. after 12 cycles Convg = 0.9152D-08 -V/T = 2.0109 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 -0.006289962 0.000193408 -0.002519568 2 1 -0.001735224 -0.000335251 -0.000180932 3 1 -0.002225298 -0.000036239 -0.001444108 4 6 0.002140601 0.000601720 -0.000162642 5 1 -0.000006067 0.000017132 -0.000076425 6 1 -0.001937812 0.000462425 -0.000084061 7 1 -0.002276674 0.000035689 -0.001807831 8 6 0.006497995 0.000322802 0.002611577 9 1 0.001666305 -0.000314524 0.000145139 10 1 0.001928208 -0.000045307 0.001379657 11 6 -0.002107488 0.000779453 0.000204765 12 1 -0.000002319 0.000003601 0.000075987 13 1 0.002005288 0.000460910 0.000124237 14 1 0.002591217 0.000029264 0.001901510 15 6 0.009930231 -0.001035048 0.003265654 16 6 -0.010179000 -0.001140035 -0.003432960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010179000 RMS 0.002806010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003807090 RMS 0.001160789 Search for a saddle point. Step number 53 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 51 52 53 Eigenvalues --- -0.00290 -0.00041 0.01232 0.02007 0.02233 Eigenvalues --- 0.02249 0.02252 0.02364 0.02415 0.02544 Eigenvalues --- 0.02587 0.03100 0.03342 0.03489 0.07820 Eigenvalues --- 0.11998 0.15887 0.15927 0.15978 0.15986 Eigenvalues --- 0.15987 0.16002 0.16060 0.16065 0.16756 Eigenvalues --- 0.20612 0.20868 0.23136 0.33879 0.34164 Eigenvalues --- 0.34710 0.35758 0.36478 0.36500 0.36656 Eigenvalues --- 0.36830 0.38053 0.41163 0.44949 0.47166 Eigenvalues --- 0.47511 0.486741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R21 R13 R8 1 0.40696 0.39063 0.37674 0.28922 -0.27900 R23 R6 R4 R7 R5 1 0.27863 -0.26031 -0.25800 -0.24533 -0.23360 RFO step: Lambda0=1.389282627D-03 Lambda=-8.36599162D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02369574 RMS(Int)= 0.00014214 Iteration 2 RMS(Cart)= 0.00020664 RMS(Int)= 0.00002922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05177 0.00003 0.00000 0.00042 0.00041 2.05218 R2 2.05584 0.00025 0.00000 -0.00006 -0.00007 2.05577 R3 2.60712 0.00003 0.00000 0.00360 0.00360 2.61072 R4 5.67973 -0.00188 0.00000 -0.13259 -0.13265 5.54708 R5 6.25145 -0.00125 0.00000 -0.10958 -0.10956 6.14188 R6 6.21287 -0.00286 0.00000 -0.14200 -0.14198 6.07089 R7 6.25828 -0.00154 0.00000 -0.11192 -0.11191 6.14637 R8 6.22840 -0.00307 0.00000 -0.14804 -0.14804 6.08036 R9 2.06100 0.00007 0.00000 0.00008 0.00008 2.06108 R10 2.62612 0.00078 0.00000 -0.00276 -0.00276 2.62336 R11 5.96985 -0.00205 0.00000 0.00880 0.00878 5.97864 R12 2.05207 0.00007 0.00000 0.00041 0.00042 2.05249 R13 5.99640 -0.00360 0.00000 -0.04011 -0.04011 5.95629 R14 2.05674 0.00019 0.00000 -0.00024 -0.00024 2.05650 R15 2.05166 -0.00008 0.00000 0.00047 0.00046 2.05212 R16 2.05569 0.00018 0.00000 0.00000 -0.00001 2.05568 R17 2.60693 -0.00003 0.00000 0.00367 0.00366 2.61059 R18 2.06100 0.00007 0.00000 0.00008 0.00008 2.06108 R19 2.62616 0.00091 0.00000 -0.00279 -0.00279 2.62337 R20 2.05214 0.00021 0.00000 0.00036 0.00037 2.05251 R21 5.97636 -0.00234 0.00000 0.00601 0.00599 5.98235 R22 2.05701 0.00025 0.00000 -0.00033 -0.00033 2.05668 R23 6.01122 -0.00381 0.00000 -0.04464 -0.04465 5.96657 R24 5.39862 -0.00308 0.00000 -0.01458 -0.01451 5.38411 A1 2.03509 -0.00007 0.00000 -0.00125 -0.00132 2.03377 A2 2.11429 0.00013 0.00000 -0.00115 -0.00122 2.11307 A3 2.11071 -0.00006 0.00000 -0.00194 -0.00201 2.10870 A4 2.04835 0.00028 0.00000 0.00025 0.00024 2.04859 A5 2.18879 -0.00062 0.00000 -0.00205 -0.00205 2.18674 A6 2.04436 0.00031 0.00000 0.00141 0.00140 2.04576 A7 2.03588 -0.00008 0.00000 -0.00147 -0.00156 2.03432 A8 2.11447 0.00019 0.00000 -0.00116 -0.00124 2.11322 A9 2.11127 -0.00011 0.00000 -0.00213 -0.00221 2.10905 A10 2.04816 0.00030 0.00000 0.00031 0.00031 2.04846 A11 2.18865 -0.00062 0.00000 -0.00202 -0.00203 2.18662 A12 2.04465 0.00029 0.00000 0.00133 0.00132 2.04598 A13 2.10762 0.00010 0.00000 0.00100 0.00099 2.10861 A14 2.10219 -0.00015 0.00000 0.00091 0.00090 2.10308 A15 2.03164 -0.00012 0.00000 -0.00004 -0.00004 2.03160 A16 2.10795 0.00017 0.00000 0.00083 0.00082 2.10877 A17 2.10308 -0.00021 0.00000 0.00059 0.00059 2.10366 A18 2.03257 -0.00012 0.00000 -0.00034 -0.00035 2.03222 D1 -0.14406 -0.00005 0.00000 -0.01432 -0.01430 -0.15836 D2 3.06191 0.00052 0.00000 -0.00701 -0.00699 3.05492 D3 -3.04863 0.00001 0.00000 0.00778 0.00777 -3.04086 D4 0.15734 0.00058 0.00000 0.01509 0.01508 0.17242 D5 -3.00930 -0.00025 0.00000 -0.01362 -0.01360 -3.02290 D6 -0.17681 -0.00087 0.00000 -0.00960 -0.00961 -0.18642 D7 0.19654 0.00032 0.00000 -0.00628 -0.00627 0.19027 D8 3.02902 -0.00030 0.00000 -0.00227 -0.00228 3.02675 D9 -0.14494 0.00012 0.00000 -0.01430 -0.01427 -0.15921 D10 3.06170 0.00068 0.00000 -0.00714 -0.00712 3.05458 D11 -3.05744 0.00012 0.00000 0.01083 0.01081 -3.04663 D12 0.14920 0.00068 0.00000 0.01798 0.01796 0.16716 D13 -3.01103 -0.00009 0.00000 -0.01307 -0.01306 -3.02409 D14 -0.18674 -0.00074 0.00000 -0.00615 -0.00615 -0.19290 D15 0.19549 0.00047 0.00000 -0.00589 -0.00588 0.18961 D16 3.01978 -0.00019 0.00000 0.00103 0.00103 3.02081 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.077470 0.001800 NO RMS Displacement 0.023684 0.001200 NO Predicted change in Energy=-1.815870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416583 1.230760 0.388480 2 1 0 1.693127 2.150853 -0.117757 3 1 0 1.221209 1.303488 1.456187 4 6 0 1.600035 0.001822 -0.215421 5 1 0 1.887516 -0.002055 -1.267521 6 1 0 1.641994 -2.152439 -0.118431 7 1 0 1.185746 -1.296228 1.454851 8 6 0 -1.414164 1.228665 -0.388287 9 1 0 -1.689285 2.149291 0.117694 10 1 0 -1.213500 1.301193 -1.454978 11 6 0 -1.600190 0.000090 0.215407 12 1 0 -1.887500 -0.003196 1.267554 13 1 0 -1.645310 -2.154036 0.118548 14 1 0 -1.193904 -1.298415 -1.456135 15 6 0 -1.372841 -1.230900 -0.384724 16 6 0 1.370499 -1.228849 0.384515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085967 0.000000 3 H 1.087869 1.848792 0.000000 4 C 1.381535 2.153263 2.152235 0.000000 5 H 2.117534 2.448420 3.093055 1.090677 0.000000 6 H 3.428382 4.303596 3.820983 2.156851 2.450478 7 H 2.752471 3.822682 2.599957 2.155545 3.094943 8 C 2.935387 3.252518 3.217588 3.258899 3.631641 9 H 3.250145 3.390598 3.313295 3.942362 4.397797 10 H 3.212574 3.310372 3.795088 3.337791 3.368961 11 C 3.262732 3.947495 3.346441 3.229095 3.789878 12 H 3.634884 4.402261 3.377436 3.789741 4.547236 13 H 4.572187 5.452804 4.686222 3.910437 4.362691 14 H 4.076023 4.692937 4.591762 3.322060 3.348324 15 C 3.799802 4.572492 4.067083 3.222772 3.594345 16 C 2.460043 3.432019 2.753815 1.388222 2.121686 6 7 8 9 10 6 H 0.000000 7 H 1.848372 0.000000 8 C 4.565610 4.065929 0.000000 9 H 5.445921 4.682456 1.085937 0.000000 10 H 4.676299 4.579310 1.087821 1.849037 0.000000 11 C 3.905967 3.313321 1.381467 2.153265 2.152344 12 H 4.358615 3.339439 2.117390 2.448401 3.093200 13 H 3.295835 3.245985 3.428262 4.303552 3.821132 14 H 3.249789 3.759865 2.752262 3.822174 2.599681 15 C 3.163759 3.151931 2.459915 3.431945 2.753602 16 C 1.086132 1.088252 3.793541 4.565666 4.057326 11 12 13 14 15 11 C 0.000000 12 H 1.090674 0.000000 13 H 2.156774 2.450506 0.000000 14 H 2.155280 3.094696 1.848102 0.000000 15 C 1.388229 2.121827 1.086141 1.088347 0.000000 16 C 3.219298 3.591175 3.165725 3.157372 2.849148 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456427 -1.225758 0.219839 2 1 0 -1.674833 -2.145108 -0.315341 3 1 0 -1.387696 -1.298760 1.303078 4 6 0 -1.563796 0.003569 -0.401341 5 1 0 -1.726056 0.008030 -1.479871 6 1 0 -1.609661 2.157991 -0.309845 7 1 0 -1.343675 1.300823 1.306012 8 6 0 1.445807 -1.233298 -0.220027 9 1 0 1.656708 -2.154652 0.314657 10 1 0 1.371220 -1.305533 -1.302882 11 6 0 1.563929 -0.005134 0.401351 12 1 0 1.726038 -0.002431 1.479907 13 1 0 1.627247 2.148797 0.310531 14 1 0 1.360541 1.294124 -1.306220 15 6 0 1.412531 1.226392 -0.221227 16 6 0 -1.402016 1.233683 0.221401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3589639 2.5391393 1.8098820 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 211.7623227641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.524847339 A.U. after 13 cycles Convg = 0.2656D-08 -V/T = 2.0109 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 -0.007060323 0.000484333 -0.002562465 2 1 -0.001850265 -0.000419127 -0.000181484 3 1 -0.002157749 -0.000049721 -0.001506038 4 6 0.001879793 0.000081702 -0.000021995 5 1 -0.000025104 0.000022003 -0.000059932 6 1 -0.001987117 0.000528380 -0.000091587 7 1 -0.002236673 0.000035525 -0.001792466 8 6 0.007183249 0.000582262 0.002621374 9 1 0.001808501 -0.000410827 0.000155256 10 1 0.001966117 -0.000051924 0.001466327 11 6 -0.001849402 0.000204815 0.000055110 12 1 0.000017010 0.000011398 0.000059724 13 1 0.002023018 0.000521323 0.000123738 14 1 0.002446392 0.000030335 0.001855576 15 6 0.009277129 -0.000753674 0.003209249 16 6 -0.009434576 -0.000816802 -0.003330386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009434576 RMS 0.002763143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003569661 RMS 0.001134812 Search for a saddle point. Step number 54 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 24 51 52 53 54 Eigenvalues --- -0.00257 -0.00022 0.01070 0.02003 0.02233 Eigenvalues --- 0.02250 0.02250 0.02370 0.02417 0.02531 Eigenvalues --- 0.02586 0.03099 0.03343 0.03480 0.07705 Eigenvalues --- 0.11996 0.15880 0.15899 0.15973 0.15983 Eigenvalues --- 0.15984 0.16002 0.16059 0.16064 0.16732 Eigenvalues --- 0.20458 0.20868 0.23069 0.33878 0.34211 Eigenvalues --- 0.34677 0.35727 0.36478 0.36500 0.36659 Eigenvalues --- 0.36831 0.38037 0.41164 0.44940 0.47141 Eigenvalues --- 0.47489 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R8 R11 R21 R6 1 0.35116 -0.34902 0.34758 0.33292 -0.32822 R4 R7 R5 R13 R23 1 -0.31691 -0.29286 -0.28056 0.22852 0.21651 RFO step: Lambda0=6.694847223D-05 Lambda=-8.52991112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.02304120 RMS(Int)= 0.00005876 Iteration 2 RMS(Cart)= 0.00005441 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05218 0.00005 0.00000 0.00030 0.00029 2.05247 R2 2.05577 0.00018 0.00000 -0.00010 -0.00010 2.05567 R3 2.61072 0.00020 0.00000 0.00052 0.00052 2.61125 R4 5.54708 -0.00220 0.00000 -0.11011 -0.11015 5.43693 R5 6.14188 -0.00159 0.00000 -0.09006 -0.09005 6.05184 R6 6.07089 -0.00290 0.00000 -0.11296 -0.11296 5.95793 R7 6.14637 -0.00179 0.00000 -0.09033 -0.09032 6.05605 R8 6.08036 -0.00303 0.00000 -0.11464 -0.11463 5.96573 R9 2.06108 0.00005 0.00000 0.00005 0.00005 2.06113 R10 2.62336 0.00035 0.00000 -0.00026 -0.00026 2.62310 R11 5.97864 -0.00208 0.00000 -0.06470 -0.06470 5.91394 R12 2.05249 0.00003 0.00000 0.00038 0.00038 2.05287 R13 5.95629 -0.00343 0.00000 -0.09460 -0.09460 5.86169 R14 2.05650 0.00012 0.00000 -0.00009 -0.00009 2.05641 R15 2.05212 -0.00003 0.00000 0.00032 0.00032 2.05244 R16 2.05568 0.00012 0.00000 -0.00007 -0.00007 2.05561 R17 2.61059 0.00016 0.00000 0.00057 0.00057 2.61116 R18 2.06108 0.00005 0.00000 0.00005 0.00005 2.06113 R19 2.62337 0.00045 0.00000 -0.00026 -0.00026 2.62311 R20 2.05251 0.00012 0.00000 0.00036 0.00035 2.05286 R21 5.98235 -0.00227 0.00000 -0.06487 -0.06487 5.91748 R22 2.05668 0.00016 0.00000 -0.00012 -0.00012 2.05656 R23 5.96657 -0.00357 0.00000 -0.09629 -0.09629 5.87028 R24 5.38411 -0.00294 0.00000 -0.08869 -0.08870 5.29541 A1 2.03377 -0.00005 0.00000 -0.00114 -0.00117 2.03261 A2 2.11307 0.00009 0.00000 -0.00100 -0.00103 2.11205 A3 2.10870 -0.00008 0.00000 -0.00095 -0.00098 2.10773 A4 2.04859 0.00022 0.00000 0.00031 0.00031 2.04890 A5 2.18674 -0.00051 0.00000 -0.00128 -0.00129 2.18545 A6 2.04576 0.00026 0.00000 0.00048 0.00047 2.04623 A7 2.03432 -0.00006 0.00000 -0.00115 -0.00118 2.03313 A8 2.11322 0.00014 0.00000 -0.00108 -0.00111 2.11211 A9 2.10905 -0.00010 0.00000 -0.00095 -0.00098 2.10807 A10 2.04846 0.00023 0.00000 0.00027 0.00027 2.04873 A11 2.18662 -0.00050 0.00000 -0.00126 -0.00127 2.18535 A12 2.04598 0.00024 0.00000 0.00050 0.00049 2.04647 A13 2.10861 0.00008 0.00000 -0.00094 -0.00096 2.10766 A14 2.10308 -0.00012 0.00000 -0.00077 -0.00078 2.10230 A15 2.03160 -0.00010 0.00000 -0.00127 -0.00129 2.03031 A16 2.10877 0.00013 0.00000 -0.00105 -0.00107 2.10769 A17 2.10366 -0.00016 0.00000 -0.00079 -0.00081 2.10285 A18 2.03222 -0.00010 0.00000 -0.00128 -0.00130 2.03092 D1 -0.15836 -0.00012 0.00000 -0.00829 -0.00828 -0.16664 D2 3.05492 0.00038 0.00000 0.00000 0.00002 3.05494 D3 -3.04086 0.00006 0.00000 0.00608 0.00607 -3.03478 D4 0.17242 0.00056 0.00000 0.01438 0.01437 0.18679 D5 -3.02290 -0.00023 0.00000 -0.00224 -0.00225 -3.02515 D6 -0.18642 -0.00074 0.00000 -0.01451 -0.01451 -0.20093 D7 0.19027 0.00027 0.00000 0.00605 0.00604 0.19631 D8 3.02675 -0.00024 0.00000 -0.00622 -0.00622 3.02053 D9 -0.15921 0.00000 0.00000 -0.00798 -0.00797 -0.16718 D10 3.05458 0.00049 0.00000 0.00018 0.00020 3.05478 D11 -3.04663 0.00013 0.00000 0.00713 0.00711 -3.03952 D12 0.16716 0.00062 0.00000 0.01529 0.01528 0.18244 D13 -3.02409 -0.00012 0.00000 -0.00189 -0.00190 -3.02599 D14 -0.19290 -0.00066 0.00000 -0.01338 -0.01338 -0.20628 D15 0.18961 0.00037 0.00000 0.00627 0.00627 0.19588 D16 3.02081 -0.00017 0.00000 -0.00522 -0.00521 3.01559 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.060967 0.001800 NO RMS Displacement 0.023051 0.001200 NO Predicted change in Energy=-2.492862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388969 1.230232 0.378593 2 1 0 1.671888 2.150605 -0.123933 3 1 0 1.188946 1.302229 1.445432 4 6 0 1.585630 0.001555 -0.222309 5 1 0 1.882832 -0.002012 -1.271731 6 1 0 1.629189 -2.152010 -0.124016 7 1 0 1.159929 -1.295860 1.444742 8 6 0 -1.386738 1.228495 -0.378464 9 1 0 -1.668203 2.149366 0.123927 10 1 0 -1.182358 1.300276 -1.444459 11 6 0 -1.585740 0.000181 0.222310 12 1 0 -1.882805 -0.002730 1.271772 13 1 0 -1.632409 -2.153306 0.124051 14 1 0 -1.166949 -1.297693 -1.445795 15 6 0 -1.351008 -1.230497 -0.375296 16 6 0 1.348842 -1.228786 0.375160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086122 0.000000 3 H 1.087814 1.848210 0.000000 4 C 1.381812 2.153029 2.151853 0.000000 5 H 2.117993 2.448611 3.092814 1.090701 0.000000 6 H 3.427810 4.302826 3.819522 2.156247 2.450322 7 H 2.751412 3.821120 2.598250 2.154893 3.094488 8 C 2.877097 3.204725 3.156926 3.219431 3.605852 9 H 3.202493 3.349275 3.259957 3.914128 4.380199 10 H 3.152800 3.257847 3.738256 3.292732 3.334843 11 C 3.222785 3.918717 3.300037 3.202386 3.776660 12 H 3.608666 4.384140 3.341965 3.776551 4.544165 13 H 4.543329 5.431714 4.652613 3.888337 4.351229 14 H 4.031317 4.658011 4.546321 3.280496 3.318170 15 C 3.759124 4.542349 4.022576 3.188291 3.573583 16 C 2.459347 3.431287 2.752650 1.388083 2.121879 6 7 8 9 10 6 H 0.000000 7 H 1.847755 0.000000 8 C 4.537442 4.022680 0.000000 9 H 5.425505 4.648920 1.086104 0.000000 10 H 4.643990 4.535825 1.087782 1.848468 0.000000 11 C 3.884281 3.273035 1.381769 2.153015 2.151995 12 H 4.347612 3.310639 2.117847 2.448493 3.092954 13 H 3.271019 3.205712 3.427747 4.302820 3.819685 14 H 3.208636 3.710736 2.751205 3.820667 2.598015 15 C 3.129522 3.101873 2.459254 3.431225 2.752519 16 C 1.086331 1.088206 3.753608 4.536252 4.014242 11 12 13 14 15 11 C 0.000000 12 H 1.090701 0.000000 13 H 2.156232 2.450497 0.000000 14 H 2.154631 3.094277 1.847469 0.000000 15 C 1.388092 2.122040 1.086328 1.088284 0.000000 16 C 3.185199 3.570808 3.131397 3.106417 2.802210 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426050 -1.225734 0.222914 2 1 0 -1.654597 -2.145389 -0.307806 3 1 0 -1.345233 -1.298021 1.305310 4 6 0 -1.551403 0.003357 -0.395978 5 1 0 -1.730938 0.007517 -1.471793 6 1 0 -1.598927 2.157075 -0.303012 7 1 0 -1.308332 1.299966 1.307926 8 6 0 1.416254 -1.232716 -0.223124 9 1 0 1.637712 -2.154291 0.307231 10 1 0 1.330571 -1.304192 -1.305168 11 6 0 1.551498 -0.004835 0.395991 12 1 0 1.730912 -0.002516 1.471832 13 1 0 1.615346 2.148469 0.303566 14 1 0 1.323388 1.293811 -1.308098 15 6 0 1.387950 1.226375 -0.223826 16 6 0 -1.378232 1.233148 0.224024 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640350 2.6085011 1.8445961 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 212.7424516471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527344740 A.U. after 11 cycles Convg = 0.7251D-08 -V/T = 2.0109 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 -0.007270285 0.000535172 -0.002649414 2 1 -0.001920286 -0.000430604 -0.000180894 3 1 -0.002152825 -0.000045244 -0.001514995 4 6 0.002170306 0.000096657 -0.000017833 5 1 -0.000028486 0.000025861 -0.000069798 6 1 -0.002074492 0.000543452 -0.000086358 7 1 -0.002227472 0.000030787 -0.001796219 8 6 0.007373689 0.000622288 0.002710743 9 1 0.001880898 -0.000427239 0.000147472 10 1 0.001988996 -0.000046559 0.001489596 11 6 -0.002149382 0.000218118 0.000041427 12 1 0.000023914 0.000010539 0.000069152 13 1 0.002107286 0.000534208 0.000128164 14 1 0.002407641 0.000026985 0.001845875 15 6 0.009419264 -0.000810077 0.003231194 16 6 -0.009548766 -0.000884345 -0.003348112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009548766 RMS 0.002821642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003586967 RMS 0.001154701 Search for a saddle point. Step number 55 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 53 54 55 Eigenvalues --- -0.00260 -0.00035 0.01087 0.01995 0.02234 Eigenvalues --- 0.02247 0.02253 0.02378 0.02422 0.02523 Eigenvalues --- 0.02586 0.03113 0.03345 0.03473 0.07655 Eigenvalues --- 0.11993 0.15843 0.15883 0.15967 0.15978 Eigenvalues --- 0.15980 0.16002 0.16057 0.16063 0.16718 Eigenvalues --- 0.20317 0.20871 0.23044 0.33818 0.34205 Eigenvalues --- 0.34639 0.35688 0.36477 0.36500 0.36661 Eigenvalues --- 0.36832 0.38034 0.41166 0.44920 0.47127 Eigenvalues --- 0.47484 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R21 R8 R6 1 0.38792 0.36961 0.35304 -0.31636 -0.30356 R4 R7 R13 R5 R23 1 -0.28388 -0.26500 0.25193 -0.25105 0.24873 RFO step: Lambda0=4.141863426D-04 Lambda=-8.67629263D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.02325580 RMS(Int)= 0.00011161 Iteration 2 RMS(Cart)= 0.00013749 RMS(Int)= 0.00002407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00004 0.00000 0.00055 0.00054 2.05301 R2 2.05567 0.00021 0.00000 -0.00005 -0.00005 2.05562 R3 2.61125 0.00027 0.00000 0.00287 0.00287 2.61412 R4 5.43693 -0.00219 0.00000 -0.12601 -0.12606 5.31086 R5 6.05184 -0.00162 0.00000 -0.10291 -0.10290 5.94894 R6 5.95793 -0.00299 0.00000 -0.13385 -0.13384 5.82409 R7 6.05605 -0.00181 0.00000 -0.10482 -0.10480 5.95125 R8 5.96573 -0.00310 0.00000 -0.13687 -0.13686 5.82887 R9 2.06113 0.00006 0.00000 0.00010 0.00010 2.06123 R10 2.62310 0.00043 0.00000 -0.00173 -0.00173 2.62137 R11 5.91394 -0.00212 0.00000 -0.02730 -0.02731 5.88663 R12 2.05287 0.00001 0.00000 0.00044 0.00045 2.05331 R13 5.86169 -0.00347 0.00000 -0.06933 -0.06934 5.79235 R14 2.05641 0.00014 0.00000 -0.00027 -0.00027 2.05614 R15 2.05244 -0.00005 0.00000 0.00052 0.00051 2.05295 R16 2.05561 0.00015 0.00000 -0.00007 -0.00007 2.05554 R17 2.61116 0.00022 0.00000 0.00289 0.00289 2.61405 R18 2.06113 0.00006 0.00000 0.00010 0.00010 2.06123 R19 2.62311 0.00052 0.00000 -0.00172 -0.00173 2.62139 R20 2.05286 0.00012 0.00000 0.00047 0.00047 2.05334 R21 5.91748 -0.00230 0.00000 -0.02935 -0.02936 5.88813 R22 2.05656 0.00018 0.00000 -0.00028 -0.00028 2.05628 R23 5.87028 -0.00359 0.00000 -0.07156 -0.07157 5.79871 R24 5.29541 -0.00290 0.00000 -0.04933 -0.04929 5.24611 A1 2.03261 -0.00006 0.00000 -0.00147 -0.00153 2.03108 A2 2.11205 0.00011 0.00000 -0.00130 -0.00136 2.11069 A3 2.10773 -0.00009 0.00000 -0.00194 -0.00199 2.10573 A4 2.04890 0.00025 0.00000 0.00042 0.00040 2.04930 A5 2.18545 -0.00059 0.00000 -0.00245 -0.00247 2.18298 A6 2.04623 0.00030 0.00000 0.00135 0.00133 2.04756 A7 2.03313 -0.00007 0.00000 -0.00161 -0.00168 2.03145 A8 2.11211 0.00017 0.00000 -0.00126 -0.00132 2.11079 A9 2.10807 -0.00012 0.00000 -0.00208 -0.00215 2.10592 A10 2.04873 0.00027 0.00000 0.00047 0.00046 2.04919 A11 2.18535 -0.00058 0.00000 -0.00242 -0.00243 2.18292 A12 2.04647 0.00027 0.00000 0.00126 0.00125 2.04772 A13 2.10766 0.00010 0.00000 0.00024 0.00023 2.10789 A14 2.10230 -0.00013 0.00000 0.00018 0.00018 2.10248 A15 2.03031 -0.00010 0.00000 -0.00057 -0.00057 2.02974 A16 2.10769 0.00016 0.00000 0.00025 0.00024 2.10793 A17 2.10285 -0.00017 0.00000 -0.00004 -0.00004 2.10281 A18 2.03092 -0.00011 0.00000 -0.00074 -0.00074 2.03018 D1 -0.16664 -0.00012 0.00000 -0.01264 -0.01262 -0.17926 D2 3.05494 0.00047 0.00000 -0.00221 -0.00219 3.05274 D3 -3.03478 0.00006 0.00000 0.00805 0.00804 -3.02674 D4 0.18679 0.00066 0.00000 0.01848 0.01846 0.20525 D5 -3.02515 -0.00033 0.00000 -0.01198 -0.01197 -3.03713 D6 -0.20093 -0.00082 0.00000 -0.01410 -0.01410 -0.21503 D7 0.19631 0.00027 0.00000 -0.00153 -0.00152 0.19479 D8 3.02053 -0.00023 0.00000 -0.00364 -0.00365 3.01688 D9 -0.16718 -0.00001 0.00000 -0.01265 -0.01263 -0.17981 D10 3.05478 0.00057 0.00000 -0.00236 -0.00234 3.05244 D11 -3.03952 0.00012 0.00000 0.00949 0.00947 -3.03005 D12 0.18244 0.00071 0.00000 0.01979 0.01977 0.20221 D13 -3.02599 -0.00023 0.00000 -0.01168 -0.01168 -3.03766 D14 -0.20628 -0.00075 0.00000 -0.01234 -0.01234 -0.21862 D15 0.19588 0.00036 0.00000 -0.00137 -0.00136 0.19452 D16 3.01559 -0.00016 0.00000 -0.00202 -0.00202 3.01357 Item Value Threshold Converged? Maximum Force 0.003587 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.071413 0.001800 NO RMS Displacement 0.023257 0.001200 NO Predicted change in Energy=-2.306620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357802 1.229449 0.364641 2 1 0 1.646163 2.150650 -0.133874 3 1 0 1.151156 1.300931 1.430224 4 6 0 1.578066 0.000053 -0.230069 5 1 0 1.888317 -0.003647 -1.275763 6 1 0 1.625952 -2.152710 -0.126936 7 1 0 1.139352 -1.294187 1.434822 8 6 0 -1.356314 1.228831 -0.364645 9 1 0 -1.643638 2.150420 0.133681 10 1 0 -1.146991 1.299988 -1.429684 11 6 0 -1.577981 -0.000246 0.230118 12 1 0 -1.887790 -0.003422 1.275945 13 1 0 -1.628076 -2.152962 0.127169 14 1 0 -1.144478 -1.294969 -1.435596 15 6 0 -1.339415 -1.229356 -0.367077 16 6 0 1.337890 -1.228779 0.367026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086408 0.000000 3 H 1.087786 1.847555 0.000000 4 C 1.383333 2.153825 2.152001 0.000000 5 H 2.119645 2.450213 3.093169 1.090754 0.000000 6 H 3.428199 4.303413 3.818090 2.155763 2.450941 7 H 2.749863 3.818975 2.595149 2.153924 3.094142 8 C 2.810388 3.149266 3.084503 3.184115 3.588421 9 H 3.148043 3.300663 3.195861 3.890472 4.370497 10 H 3.081975 3.194443 3.668863 3.248822 3.307001 11 C 3.185761 3.892808 3.252923 3.189421 3.779274 12 H 3.589473 4.372236 3.310640 3.778922 4.557434 13 H 4.518027 5.413859 4.620764 3.878458 4.353481 14 H 3.984338 4.621088 4.496839 3.246941 3.300138 15 C 3.722380 4.515806 3.979395 3.168897 3.570200 16 C 2.458310 3.430230 2.750399 1.387168 2.121951 6 7 8 9 10 6 H 0.000000 7 H 1.847412 0.000000 8 C 4.515001 3.978950 0.000000 9 H 5.410644 4.615552 1.086375 0.000000 10 H 4.616004 4.490268 1.087745 1.847702 0.000000 11 C 3.876310 3.241835 1.383297 2.153828 2.152047 12 H 4.351311 3.294679 2.119540 2.450186 3.093233 13 H 3.263935 3.179011 3.428156 4.303414 3.818127 14 H 3.181760 3.668130 2.749796 3.818703 2.594965 15 C 3.115069 3.065180 2.458246 3.430188 2.750225 16 C 1.086566 1.088064 3.719398 4.512532 3.974603 11 12 13 14 15 11 C 0.000000 12 H 1.090755 0.000000 13 H 2.155758 2.451053 0.000000 14 H 2.153796 3.094037 1.847228 0.000000 15 C 1.387179 2.122063 1.086578 1.088135 0.000000 16 C 3.167071 3.568283 3.115862 3.068546 2.776124 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389826 1.227155 0.224952 2 1 0 1.627626 2.147965 -0.300256 3 1 0 1.292515 1.298799 1.306006 4 6 0 1.546559 -0.002502 -0.389042 5 1 0 1.749071 -0.006536 -1.460825 6 1 0 1.601104 -2.155358 -0.291302 7 1 0 1.276945 -1.296297 1.311779 8 6 0 -1.384289 1.231127 -0.225104 9 1 0 -1.618028 2.153104 0.299810 10 1 0 -1.284024 1.302118 -1.305889 11 6 0 -1.546481 0.002317 0.389086 12 1 0 -1.748551 -0.000524 1.460956 13 1 0 -1.610328 -2.150296 0.291752 14 1 0 -1.286418 -1.292839 -1.312024 15 6 0 -1.371792 -1.227083 -0.229238 16 6 0 1.366191 -1.231037 0.229346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704680 2.6661595 1.8728385 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 213.5462752554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529650513 A.U. after 16 cycles Convg = 0.3499D-08 -V/T = 2.0109 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 -0.007992188 0.000831546 -0.002649717 2 1 -0.001995629 -0.000527155 -0.000144585 3 1 -0.002029194 -0.000046749 -0.001569034 4 6 0.001976084 -0.000320320 0.000081193 5 1 -0.000036236 0.000018335 -0.000045658 6 1 -0.002099345 0.000604934 -0.000075494 7 1 -0.002175296 0.000022769 -0.001768585 8 6 0.008072963 0.000871027 0.002692078 9 1 0.001970721 -0.000514337 0.000132897 10 1 0.001921512 -0.000042668 0.001536345 11 6 -0.001963940 -0.000256207 -0.000066022 12 1 0.000030841 0.000007648 0.000044497 13 1 0.002117986 0.000607452 0.000097077 14 1 0.002299042 0.000024377 0.001814508 15 6 0.008919050 -0.000627288 0.003221651 16 6 -0.009016371 -0.000653364 -0.003301152 ------------------------------------------------------------------- Cartesian Forces: Max 0.009016371 RMS 0.002824082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003413962 RMS 0.001144605 Search for a saddle point. Step number 56 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 54 55 56 Eigenvalues --- -0.00248 -0.00005 0.01095 0.01986 0.02234 Eigenvalues --- 0.02245 0.02256 0.02385 0.02427 0.02516 Eigenvalues --- 0.02586 0.03125 0.03344 0.03468 0.07618 Eigenvalues --- 0.11988 0.15783 0.15869 0.15959 0.15973 Eigenvalues --- 0.15974 0.16002 0.16056 0.16061 0.16703 Eigenvalues --- 0.20141 0.20873 0.23032 0.33792 0.34250 Eigenvalues --- 0.34605 0.35653 0.36476 0.36500 0.36664 Eigenvalues --- 0.36834 0.38030 0.41167 0.44909 0.47126 Eigenvalues --- 0.47483 0.486751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R6 R4 R7 R24 1 0.37187 0.35977 0.34667 0.32401 -0.31958 R5 R11 R21 R13 R23 1 0.31061 -0.30241 -0.28591 -0.19640 -0.19484 RFO step: Lambda0=2.917455065D-04 Lambda=-8.55690147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.02303132 RMS(Int)= 0.00008249 Iteration 2 RMS(Cart)= 0.00010337 RMS(Int)= 0.00004470 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05301 0.00004 0.00000 0.00003 0.00003 2.05304 R2 2.05562 0.00011 0.00000 -0.00023 -0.00023 2.05539 R3 2.61412 0.00044 0.00000 -0.00276 -0.00276 2.61136 R4 5.31086 -0.00249 0.00000 -0.05157 -0.05157 5.25929 R5 5.94894 -0.00192 0.00000 -0.03696 -0.03695 5.91198 R6 5.82409 -0.00295 0.00000 -0.04793 -0.04793 5.77616 R7 5.95125 -0.00203 0.00000 -0.03503 -0.03502 5.91623 R8 5.82887 -0.00303 0.00000 -0.04725 -0.04725 5.78162 R9 2.06123 0.00003 0.00000 -0.00001 -0.00001 2.06122 R10 2.62137 0.00012 0.00000 0.00308 0.00308 2.62445 R11 5.88663 -0.00214 0.00000 -0.11529 -0.11526 5.77137 R12 2.05331 -0.00003 0.00000 0.00036 0.00035 2.05366 R13 5.79235 -0.00333 0.00000 -0.12650 -0.12648 5.66587 R14 2.05614 0.00009 0.00000 0.00023 0.00022 2.05636 R15 2.05295 0.00000 0.00000 0.00014 0.00013 2.05308 R16 2.05554 0.00009 0.00000 -0.00010 -0.00010 2.05544 R17 2.61405 0.00042 0.00000 -0.00268 -0.00268 2.61137 R18 2.06123 0.00003 0.00000 0.00000 0.00000 2.06122 R19 2.62139 0.00016 0.00000 0.00302 0.00302 2.62441 R20 2.05334 0.00002 0.00000 0.00028 0.00027 2.05360 R21 5.88813 -0.00224 0.00000 -0.11264 -0.11261 5.77552 R22 2.05628 0.00011 0.00000 0.00014 0.00013 2.05641 R23 5.79871 -0.00341 0.00000 -0.12804 -0.12803 5.67069 R24 5.24611 -0.00281 0.00000 -0.13993 -0.14003 5.10609 A1 2.03108 -0.00006 0.00000 -0.00068 -0.00069 2.03039 A2 2.11069 0.00007 0.00000 -0.00058 -0.00058 2.11010 A3 2.10573 -0.00010 0.00000 0.00045 0.00044 2.10618 A4 2.04930 0.00020 0.00000 0.00046 0.00045 2.04975 A5 2.18298 -0.00048 0.00000 -0.00040 -0.00040 2.18258 A6 2.04756 0.00024 0.00000 -0.00055 -0.00055 2.04700 A7 2.03145 -0.00007 0.00000 -0.00060 -0.00060 2.03085 A8 2.11079 0.00010 0.00000 -0.00080 -0.00080 2.11000 A9 2.10592 -0.00011 0.00000 0.00068 0.00068 2.10660 A10 2.04919 0.00021 0.00000 0.00034 0.00033 2.04952 A11 2.18292 -0.00047 0.00000 -0.00041 -0.00042 2.18249 A12 2.04772 0.00022 0.00000 -0.00042 -0.00042 2.04729 A13 2.10789 0.00008 0.00000 -0.00289 -0.00300 2.10489 A14 2.10248 -0.00011 0.00000 -0.00266 -0.00278 2.09970 A15 2.02974 -0.00009 0.00000 -0.00254 -0.00268 2.02706 A16 2.10793 0.00012 0.00000 -0.00304 -0.00315 2.10478 A17 2.10281 -0.00013 0.00000 -0.00240 -0.00252 2.10029 A18 2.03018 -0.00010 0.00000 -0.00246 -0.00259 2.02759 D1 -0.17926 -0.00020 0.00000 -0.00027 -0.00027 -0.17952 D2 3.05274 0.00032 0.00000 0.00632 0.00632 3.05907 D3 -3.02674 0.00014 0.00000 0.00314 0.00313 -3.02361 D4 0.20525 0.00066 0.00000 0.00972 0.00972 0.21498 D5 -3.03713 -0.00029 0.00000 0.01253 0.01249 -3.02464 D6 -0.21503 -0.00073 0.00000 -0.01694 -0.01691 -0.23195 D7 0.19479 0.00024 0.00000 0.01906 0.01902 0.21381 D8 3.01688 -0.00020 0.00000 -0.01041 -0.01038 3.00650 D9 -0.17981 -0.00014 0.00000 0.00070 0.00070 -0.17911 D10 3.05244 0.00038 0.00000 0.00739 0.00740 3.05984 D11 -3.03005 0.00018 0.00000 0.00369 0.00369 -3.02636 D12 0.20221 0.00070 0.00000 0.01038 0.01038 0.21259 D13 -3.03766 -0.00023 0.00000 0.01294 0.01290 -3.02477 D14 -0.21862 -0.00068 0.00000 -0.01694 -0.01691 -0.23554 D15 0.19452 0.00029 0.00000 0.01959 0.01955 0.21407 D16 3.01357 -0.00016 0.00000 -0.01030 -0.01026 3.00331 Item Value Threshold Converged? Maximum Force 0.003414 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.066507 0.001800 NO RMS Displacement 0.023040 0.001200 NO Predicted change in Energy=-2.367313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344276 1.229099 0.363370 2 1 0 1.640408 2.150293 -0.130613 3 1 0 1.136432 1.298204 1.428754 4 6 0 1.559804 0.002152 -0.234730 5 1 0 1.874423 0.000376 -1.279120 6 1 0 1.599384 -2.150798 -0.137942 7 1 0 1.108649 -1.296540 1.423405 8 6 0 -1.342264 1.227807 -0.363352 9 1 0 -1.636702 2.149486 0.130792 10 1 0 -1.131345 1.296806 -1.428164 11 6 0 -1.560134 0.001227 0.234659 12 1 0 -1.875147 0.000242 1.278933 13 1 0 -1.602792 -2.151678 0.137743 14 1 0 -1.113171 -1.297873 -1.423834 15 6 0 -1.304503 -1.230022 -0.354732 16 6 0 1.302696 -1.228738 0.354814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086422 0.000000 3 H 1.087666 1.847071 0.000000 4 C 1.381873 2.152172 2.150853 0.000000 5 H 2.118629 2.448667 3.092178 1.090752 0.000000 6 H 3.426382 4.301292 3.816343 2.155487 2.450608 7 H 2.749190 3.818167 2.594899 2.153962 3.093871 8 C 2.783096 3.130732 3.059499 3.152899 3.562625 9 H 3.128488 3.287520 3.177996 3.868113 4.351382 10 H 3.056612 3.177215 3.647574 3.216006 3.276826 11 C 3.155920 3.872386 3.221720 3.155050 3.753359 12 H 3.565533 4.355303 3.282797 3.753673 4.539042 13 H 4.490631 5.394193 4.590397 3.844442 4.327801 14 H 3.952054 4.598312 4.465153 3.201380 3.260692 15 C 3.684966 4.488792 3.940928 3.120402 3.531847 16 C 2.458203 3.430384 2.750713 1.388797 2.123048 6 7 8 9 10 6 H 0.000000 7 H 1.846180 0.000000 8 C 4.485429 3.946113 0.000000 9 H 5.388590 4.591612 1.086445 0.000000 10 H 4.583396 4.458079 1.087691 1.847375 0.000000 11 C 3.840910 3.196830 1.381877 2.152130 2.151131 12 H 4.325144 3.256617 2.118486 2.448332 3.092361 13 H 3.214022 3.120273 3.426353 4.301303 3.816592 14 H 3.120730 3.611545 2.748848 3.817752 2.594747 15 C 3.054076 2.998249 2.458134 3.430329 2.750836 16 C 1.086751 1.088180 3.680515 4.483597 3.934709 11 12 13 14 15 11 C 0.000000 12 H 1.090753 0.000000 13 H 2.155508 2.450970 0.000000 14 H 2.153610 3.093649 1.845870 0.000000 15 C 1.388777 2.123216 1.086719 1.088206 0.000000 16 C 3.118180 3.530307 3.056272 3.000797 2.702026 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376645 -1.225130 -0.230929 2 1 0 1.625893 -2.145633 0.289515 3 1 0 1.273563 -1.294532 -1.311473 4 6 0 1.529604 0.002251 0.385279 5 1 0 1.741182 0.004624 1.455310 6 1 0 1.572450 2.155326 0.292775 7 1 0 1.238212 1.300124 -1.308878 8 6 0 -1.367818 -1.231427 0.231142 9 1 0 -1.610265 -2.153785 -0.289279 10 1 0 -1.261237 -1.300120 1.311417 11 6 0 -1.529905 -0.005298 -0.385232 12 1 0 -1.741894 -0.004910 -1.455187 13 1 0 -1.587741 2.147457 -0.292946 14 1 0 -1.249908 1.294600 1.308847 15 6 0 -1.336198 1.226499 0.226208 16 6 0 1.327629 1.232580 -0.226483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747132 2.7419080 1.9097190 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 214.5844220748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532048058 A.U. after 16 cycles Convg = 0.4090D-08 -V/T = 2.0109 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 -0.007064675 0.000253907 -0.002875932 2 1 -0.002068281 -0.000426303 -0.000191502 3 1 -0.002161711 -0.000022308 -0.001503275 4 6 0.002828122 0.000609001 0.000100005 5 1 -0.000040119 0.000032196 -0.000079619 6 1 -0.002281898 0.000571756 -0.000092538 7 1 -0.002092441 0.000027220 -0.001821315 8 6 0.007128411 0.000351987 0.002937265 9 1 0.002023291 -0.000444586 0.000133250 10 1 0.002046369 -0.000030905 0.001524187 11 6 -0.002804777 0.000758941 -0.000078430 12 1 0.000042339 0.000011555 0.000079797 13 1 0.002320443 0.000546165 0.000153531 14 1 0.002217231 0.000015980 0.001833792 15 6 0.010124325 -0.001083334 0.003127942 16 6 -0.010216628 -0.001171272 -0.003247160 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216628 RMS 0.002936430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003544643 RMS 0.001195453 Search for a saddle point. Step number 57 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 55 56 57 Eigenvalues --- -0.00437 -0.00011 0.01192 0.01982 0.02235 Eigenvalues --- 0.02246 0.02259 0.02393 0.02437 0.02513 Eigenvalues --- 0.02587 0.03161 0.03360 0.03461 0.07644 Eigenvalues --- 0.11986 0.15745 0.15847 0.15952 0.15968 Eigenvalues --- 0.15970 0.16002 0.16055 0.16060 0.16698 Eigenvalues --- 0.20044 0.20877 0.23029 0.33701 0.34187 Eigenvalues --- 0.34564 0.35611 0.36474 0.36500 0.36664 Eigenvalues --- 0.36834 0.38030 0.41168 0.44891 0.47130 Eigenvalues --- 0.47480 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R21 R4 R7 1 0.39849 0.35673 0.34266 -0.29493 -0.28005 R6 R8 R5 R23 R13 1 -0.27276 -0.27102 -0.26856 0.26768 0.25914 RFO step: Lambda0=5.504967101D-04 Lambda=-8.65545832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.284 Iteration 1 RMS(Cart)= 0.02305555 RMS(Int)= 0.00011740 Iteration 2 RMS(Cart)= 0.00014053 RMS(Int)= 0.00002618 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05304 -0.00001 0.00000 0.00061 0.00060 2.05364 R2 2.05539 0.00028 0.00000 -0.00004 -0.00004 2.05535 R3 2.61136 0.00002 0.00000 0.00323 0.00323 2.61459 R4 5.25929 -0.00192 0.00000 -0.12586 -0.12591 5.13338 R5 5.91198 -0.00155 0.00000 -0.10453 -0.10451 5.80747 R6 5.77616 -0.00312 0.00000 -0.13221 -0.13220 5.64396 R7 5.91623 -0.00173 0.00000 -0.10678 -0.10677 5.80946 R8 5.78162 -0.00320 0.00000 -0.13385 -0.13384 5.64777 R9 2.06122 0.00006 0.00000 0.00010 0.00010 2.06133 R10 2.62445 0.00079 0.00000 -0.00161 -0.00161 2.62284 R11 5.77137 -0.00229 0.00000 -0.03218 -0.03219 5.73918 R12 2.05366 0.00004 0.00000 0.00043 0.00043 2.05409 R13 5.66587 -0.00347 0.00000 -0.06737 -0.06737 5.59850 R14 2.05636 0.00011 0.00000 -0.00039 -0.00039 2.05598 R15 2.05308 -0.00013 0.00000 0.00052 0.00052 2.05360 R16 2.05544 0.00021 0.00000 -0.00011 -0.00011 2.05533 R17 2.61137 -0.00005 0.00000 0.00319 0.00319 2.61456 R18 2.06122 0.00006 0.00000 0.00010 0.00010 2.06133 R19 2.62441 0.00089 0.00000 -0.00158 -0.00158 2.62283 R20 2.05360 0.00017 0.00000 0.00051 0.00051 2.05411 R21 5.77552 -0.00248 0.00000 -0.03475 -0.03475 5.74077 R22 2.05641 0.00015 0.00000 -0.00036 -0.00036 2.05606 R23 5.67069 -0.00354 0.00000 -0.06791 -0.06792 5.60277 R24 5.10609 -0.00293 0.00000 -0.04943 -0.04939 5.05669 A1 2.03039 -0.00010 0.00000 -0.00179 -0.00186 2.02853 A2 2.11010 0.00019 0.00000 -0.00136 -0.00142 2.10868 A3 2.10618 -0.00011 0.00000 -0.00222 -0.00228 2.10389 A4 2.04975 0.00032 0.00000 0.00059 0.00057 2.05032 A5 2.18258 -0.00078 0.00000 -0.00324 -0.00326 2.17932 A6 2.04700 0.00039 0.00000 0.00156 0.00153 2.04854 A7 2.03085 -0.00011 0.00000 -0.00193 -0.00200 2.02885 A8 2.11000 0.00026 0.00000 -0.00120 -0.00127 2.10873 A9 2.10660 -0.00015 0.00000 -0.00243 -0.00250 2.10410 A10 2.04952 0.00035 0.00000 0.00068 0.00065 2.05017 A11 2.18249 -0.00077 0.00000 -0.00320 -0.00323 2.17927 A12 2.04729 0.00035 0.00000 0.00144 0.00141 2.04871 A13 2.10489 0.00012 0.00000 0.00038 0.00038 2.10526 A14 2.09970 -0.00017 0.00000 0.00019 0.00019 2.09989 A15 2.02706 -0.00012 0.00000 -0.00058 -0.00058 2.02648 A16 2.10478 0.00019 0.00000 0.00052 0.00052 2.10530 A17 2.10029 -0.00022 0.00000 -0.00008 -0.00008 2.10021 A18 2.02759 -0.00013 0.00000 -0.00072 -0.00072 2.02687 D1 -0.17952 -0.00004 0.00000 -0.01306 -0.01304 -0.19256 D2 3.05907 0.00078 0.00000 0.00047 0.00049 3.05955 D3 -3.02361 0.00002 0.00000 0.00860 0.00859 -3.01502 D4 0.21498 0.00084 0.00000 0.02213 0.02211 0.23709 D5 -3.02464 -0.00048 0.00000 -0.01536 -0.01535 -3.03999 D6 -0.23195 -0.00104 0.00000 -0.01645 -0.01646 -0.24841 D7 0.21381 0.00034 0.00000 -0.00181 -0.00180 0.21201 D8 3.00650 -0.00022 0.00000 -0.00290 -0.00290 3.00360 D9 -0.17911 0.00005 0.00000 -0.01360 -0.01358 -0.19269 D10 3.05984 0.00086 0.00000 -0.00011 -0.00009 3.05975 D11 -3.02636 0.00005 0.00000 0.00905 0.00903 -3.01733 D12 0.21259 0.00086 0.00000 0.02254 0.02252 0.23511 D13 -3.02477 -0.00040 0.00000 -0.01556 -0.01555 -3.04032 D14 -0.23554 -0.00099 0.00000 -0.01570 -0.01570 -0.25124 D15 0.21407 0.00042 0.00000 -0.00204 -0.00204 0.21204 D16 3.00331 -0.00018 0.00000 -0.00218 -0.00218 3.00112 Item Value Threshold Converged? Maximum Force 0.003545 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.067745 0.001800 NO RMS Displacement 0.023060 0.001200 NO Predicted change in Energy=-2.318832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313259 1.228312 0.349134 2 1 0 1.613283 2.150484 -0.141362 3 1 0 1.100583 1.297238 1.413554 4 6 0 1.553180 0.000548 -0.241906 5 1 0 1.879526 -0.001746 -1.282749 6 1 0 1.593224 -2.151891 -0.140055 7 1 0 1.088274 -1.294079 1.414327 8 6 0 -1.311920 1.228033 -0.349170 9 1 0 -1.610893 2.150571 0.141234 10 1 0 -1.097085 1.296706 -1.413159 11 6 0 -1.553295 0.000575 0.241879 12 1 0 -1.879587 -0.001156 1.282740 13 1 0 -1.595316 -2.151824 0.140223 14 1 0 -1.091964 -1.294550 -1.414761 15 6 0 -1.292665 -1.228716 -0.347443 16 6 0 1.291407 -1.228462 0.347498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086739 0.000000 3 H 1.087646 1.846254 0.000000 4 C 1.383580 2.153124 2.150999 0.000000 5 H 2.120552 2.450662 3.092598 1.090807 0.000000 6 H 3.426873 4.302422 3.814824 2.155220 2.451702 7 H 2.747310 3.815864 2.591347 2.152976 3.093610 8 C 2.716467 3.074234 2.988672 3.118818 3.545315 9 H 3.073182 3.236537 3.114334 3.844574 4.340878 10 H 2.986655 3.113278 3.580510 3.174234 3.250107 11 C 3.120252 3.846583 3.177613 3.143920 3.756162 12 H 3.546474 4.342553 3.253360 3.756120 4.551117 13 H 4.464165 5.374407 4.559087 3.832982 4.326917 14 H 3.906565 4.561597 4.418597 3.170119 3.243227 15 C 3.648705 4.461614 3.899896 3.101784 3.527471 16 C 2.456872 3.429266 2.748100 1.387945 2.123305 6 7 8 9 10 6 H 0.000000 7 H 1.845784 0.000000 8 C 4.461780 3.902808 0.000000 9 H 5.371840 4.557618 1.086718 0.000000 10 H 4.555368 4.413914 1.087631 1.846407 0.000000 11 C 3.831392 3.166805 1.383566 2.153120 2.151100 12 H 4.325555 3.239933 2.120444 2.450542 3.092673 13 H 3.200835 3.092042 3.426843 4.302423 3.814917 14 H 3.093565 3.571719 2.747233 3.815660 2.591262 15 C 3.037041 2.962596 2.456826 3.429235 2.748047 16 C 1.086978 1.087976 3.646510 4.459121 3.896317 11 12 13 14 15 11 C 0.000000 12 H 1.090808 0.000000 13 H 2.155208 2.451842 0.000000 14 H 2.152820 3.093498 1.845605 0.000000 15 C 1.387943 2.123413 1.086988 1.088018 0.000000 16 C 3.100648 3.526495 3.037882 2.964858 2.675887 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340564 -1.226466 -0.232151 2 1 0 1.597477 -2.148298 0.282847 3 1 0 1.222538 -1.295538 -1.311165 4 6 0 1.525848 0.001542 0.377735 5 1 0 1.759268 0.004139 1.443272 6 1 0 1.571795 2.154046 0.279832 7 1 0 1.206842 1.295761 -1.312987 8 6 0 -1.335906 -1.229811 0.232273 9 1 0 -1.589287 -2.152685 -0.282565 10 1 0 -1.215505 -1.298334 1.311045 11 6 0 -1.525956 -0.002601 -0.377720 12 1 0 -1.759327 -0.001172 -1.443270 13 1 0 -1.579675 2.149726 -0.280133 14 1 0 -1.214048 1.292926 1.313124 15 6 0 -1.319895 1.226963 0.232278 16 6 0 1.315332 1.230277 -0.232416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3823630 2.8028294 1.9386150 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 215.4134069812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.534363288 A.U. after 13 cycles Convg = 0.3165D-08 -V/T = 2.0109 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 -0.007845602 0.000650161 -0.002797490 2 1 -0.002090020 -0.000540674 -0.000134293 3 1 -0.001975043 -0.000020275 -0.001546484 4 6 0.002494928 0.000021587 0.000208045 5 1 -0.000037356 0.000018874 -0.000039263 6 1 -0.002245656 0.000641104 -0.000069574 7 1 -0.002013802 0.000008036 -0.001748806 8 6 0.007905642 0.000686215 0.002830073 9 1 0.002062097 -0.000534383 0.000115356 10 1 0.001891815 -0.000019873 0.001535807 11 6 -0.002471213 0.000096765 -0.000188753 12 1 0.000034551 0.000006334 0.000038727 13 1 0.002266611 0.000641115 0.000092093 14 1 0.002110424 0.000006604 0.001775516 15 6 0.009391134 -0.000822149 0.003174508 16 6 -0.009478512 -0.000839443 -0.003245462 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478512 RMS 0.002888307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003346800 RMS 0.001155724 Search for a saddle point. Step number 58 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 56 57 58 Eigenvalues --- -0.00421 0.00012 0.01233 0.01977 0.02236 Eigenvalues --- 0.02243 0.02264 0.02405 0.02447 0.02501 Eigenvalues --- 0.02585 0.03172 0.03353 0.03460 0.07614 Eigenvalues --- 0.11980 0.15666 0.15827 0.15941 0.15959 Eigenvalues --- 0.15960 0.16002 0.16053 0.16059 0.16682 Eigenvalues --- 0.19858 0.20879 0.23011 0.33693 0.34223 Eigenvalues --- 0.34534 0.35578 0.36474 0.36500 0.36666 Eigenvalues --- 0.36834 0.38030 0.41169 0.44876 0.47148 Eigenvalues --- 0.47482 0.486761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R4 R21 R7 1 0.37633 0.32985 -0.31534 0.31478 -0.30325 R8 R6 R5 R23 R13 1 -0.29707 -0.29508 -0.29105 0.25792 0.24901 RFO step: Lambda0=7.870482164D-05 Lambda=-8.54839160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02253633 RMS(Int)= 0.00008348 Iteration 2 RMS(Cart)= 0.00008440 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05364 -0.00002 0.00000 0.00038 0.00037 2.05401 R2 2.05535 0.00015 0.00000 -0.00013 -0.00014 2.05522 R3 2.61459 0.00028 0.00000 0.00195 0.00195 2.61654 R4 5.13338 -0.00229 0.00000 -0.11276 -0.11280 5.02058 R5 5.80747 -0.00187 0.00000 -0.09257 -0.09256 5.71492 R6 5.64396 -0.00300 0.00000 -0.11161 -0.11160 5.53236 R7 5.80946 -0.00196 0.00000 -0.09320 -0.09319 5.71627 R8 5.64777 -0.00306 0.00000 -0.11267 -0.11266 5.53511 R9 2.06133 0.00003 0.00000 0.00003 0.00003 2.06136 R10 2.62284 0.00035 0.00000 -0.00031 -0.00031 2.62253 R11 5.73918 -0.00227 0.00000 -0.06446 -0.06446 5.67472 R12 2.05409 -0.00002 0.00000 0.00029 0.00029 2.05438 R13 5.59850 -0.00329 0.00000 -0.09085 -0.09085 5.50765 R14 2.05598 0.00008 0.00000 -0.00011 -0.00011 2.05587 R15 2.05360 -0.00006 0.00000 0.00040 0.00039 2.05399 R16 2.05533 0.00012 0.00000 -0.00007 -0.00007 2.05525 R17 2.61456 0.00025 0.00000 0.00193 0.00193 2.61649 R18 2.06133 0.00003 0.00000 0.00002 0.00002 2.06135 R19 2.62283 0.00040 0.00000 -0.00036 -0.00036 2.62247 R20 2.05411 0.00003 0.00000 0.00026 0.00026 2.05437 R21 5.74077 -0.00236 0.00000 -0.06498 -0.06498 5.67579 R22 2.05606 0.00010 0.00000 -0.00014 -0.00014 2.05591 R23 5.60277 -0.00335 0.00000 -0.09218 -0.09217 5.51060 R24 5.05669 -0.00281 0.00000 -0.08390 -0.08391 4.97279 A1 2.02853 -0.00009 0.00000 -0.00201 -0.00207 2.02646 A2 2.10868 0.00013 0.00000 -0.00141 -0.00146 2.10723 A3 2.10389 -0.00011 0.00000 -0.00190 -0.00195 2.10194 A4 2.05032 0.00025 0.00000 0.00070 0.00067 2.05100 A5 2.17932 -0.00060 0.00000 -0.00303 -0.00306 2.17626 A6 2.04854 0.00029 0.00000 0.00103 0.00100 2.04953 A7 2.02885 -0.00010 0.00000 -0.00213 -0.00219 2.02666 A8 2.10873 0.00016 0.00000 -0.00137 -0.00142 2.10731 A9 2.10410 -0.00013 0.00000 -0.00195 -0.00200 2.10210 A10 2.05017 0.00027 0.00000 0.00074 0.00071 2.05088 A11 2.17927 -0.00060 0.00000 -0.00303 -0.00306 2.17621 A12 2.04871 0.00027 0.00000 0.00096 0.00094 2.04964 A13 2.10526 0.00010 0.00000 -0.00072 -0.00074 2.10453 A14 2.09989 -0.00013 0.00000 -0.00095 -0.00097 2.09892 A15 2.02648 -0.00011 0.00000 -0.00157 -0.00159 2.02490 A16 2.10530 0.00013 0.00000 -0.00065 -0.00067 2.10463 A17 2.10021 -0.00016 0.00000 -0.00097 -0.00098 2.09922 A18 2.02687 -0.00012 0.00000 -0.00172 -0.00173 2.02514 D1 -0.19256 -0.00016 0.00000 -0.01137 -0.01135 -0.20391 D2 3.05955 0.00054 0.00000 0.00287 0.00289 3.06244 D3 -3.01502 0.00011 0.00000 0.00858 0.00856 -3.00646 D4 0.23709 0.00082 0.00000 0.02281 0.02280 0.25989 D5 -3.03999 -0.00041 0.00000 -0.00926 -0.00926 -3.04926 D6 -0.24841 -0.00092 0.00000 -0.02070 -0.02069 -0.26910 D7 0.21201 0.00030 0.00000 0.00498 0.00498 0.21700 D8 3.00360 -0.00022 0.00000 -0.00646 -0.00645 2.99715 D9 -0.19269 -0.00011 0.00000 -0.01130 -0.01128 -0.20397 D10 3.05975 0.00058 0.00000 0.00313 0.00315 3.06290 D11 -3.01733 0.00014 0.00000 0.00930 0.00928 -3.00805 D12 0.23511 0.00084 0.00000 0.02373 0.02372 0.25883 D13 -3.04032 -0.00036 0.00000 -0.00921 -0.00921 -3.04953 D14 -0.25124 -0.00088 0.00000 -0.02022 -0.02022 -0.27146 D15 0.21204 0.00033 0.00000 0.00523 0.00523 0.21726 D16 3.00112 -0.00018 0.00000 -0.00579 -0.00579 2.99534 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.001156 0.000300 NO Maximum Displacement 0.057736 0.001800 NO RMS Displacement 0.022547 0.001200 NO Predicted change in Energy=-2.535496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284979 1.227521 0.338889 2 1 0 1.590331 2.150752 -0.146735 3 1 0 1.070031 1.294817 1.402883 4 6 0 1.542550 0.000338 -0.248332 5 1 0 1.878371 -0.001114 -1.286173 6 1 0 1.578714 -2.151744 -0.146449 7 1 0 1.064283 -1.293645 1.403569 8 6 0 -1.283870 1.227628 -0.338951 9 1 0 -1.588277 2.151220 0.146560 10 1 0 -1.067328 1.294694 -1.402657 11 6 0 -1.542776 0.000746 0.248250 12 1 0 -1.878642 -0.000220 1.286076 13 1 0 -1.580484 -2.151234 0.146682 14 1 0 -1.066926 -1.293659 -1.403770 15 6 0 -1.272202 -1.227938 -0.337393 16 6 0 1.271259 -1.228118 0.337532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086934 0.000000 3 H 1.087573 1.845170 0.000000 4 C 1.384611 2.153342 2.150689 0.000000 5 H 2.121906 2.451900 3.092552 1.090822 0.000000 6 H 3.426553 4.302512 3.812870 2.154796 2.452341 7 H 2.745638 3.813665 2.588469 2.152187 3.093233 8 C 2.656775 3.024920 2.929053 3.082710 3.522330 9 H 3.024204 3.192111 3.062412 3.818940 4.324686 10 H 2.927600 3.061589 3.526947 3.133573 3.220221 11 C 3.083730 3.820327 3.136010 3.125032 3.749494 12 H 3.523209 4.325899 3.222644 3.749528 4.553198 13 H 4.434389 5.352312 4.525322 3.812956 4.317380 14 H 3.863245 4.528258 4.375397 3.133501 3.218583 15 C 3.609129 4.432380 3.857319 3.072364 3.511609 16 C 2.455677 3.428277 2.746028 1.387782 2.123804 6 7 8 9 10 6 H 0.000000 7 H 1.844866 0.000000 8 C 4.433013 3.860960 0.000000 9 H 5.350812 4.525841 1.086925 0.000000 10 H 4.523000 4.372432 1.087593 1.845291 0.000000 11 C 3.812178 3.131608 1.384585 2.153357 2.150778 12 H 4.316769 3.216762 2.121809 2.451836 3.092623 13 H 3.172768 3.051232 3.426445 4.302461 3.812899 14 H 3.052306 3.524656 2.745504 3.813466 2.588353 15 C 3.002932 2.914520 2.455594 3.428239 2.745985 16 C 1.087130 1.087919 3.607908 4.430952 3.855103 11 12 13 14 15 11 C 0.000000 12 H 1.090821 0.000000 13 H 2.154706 2.452341 0.000000 14 H 2.151996 3.093079 1.844743 0.000000 15 C 1.387751 2.123843 1.087125 1.087942 0.000000 16 C 3.071948 3.511316 3.003498 2.916082 2.631485 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308810 -1.226521 -0.235484 2 1 0 1.575185 -2.149577 0.272886 3 1 0 1.179368 -1.293868 -1.313225 4 6 0 1.517866 0.000791 0.370443 5 1 0 1.769930 0.002385 1.431742 6 1 0 1.560439 2.152910 0.271857 7 1 0 1.171775 1.294589 -1.314257 8 6 0 -1.305878 -1.228585 0.235530 9 1 0 -1.569950 -2.152352 -0.272730 10 1 0 -1.174724 -1.295600 1.313105 11 6 0 -1.518085 -0.001835 -0.370381 12 1 0 -1.770196 -0.001011 -1.431667 13 1 0 -1.565360 2.150106 -0.272050 14 1 0 -1.176330 1.292753 1.314355 15 6 0 -1.295942 1.226988 0.235010 16 6 0 1.293206 1.229106 -0.235121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3906206 2.8767552 1.9732971 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 216.4083716369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536895766 A.U. after 12 cycles Convg = 0.4298D-08 -V/T = 2.0109 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 -0.008076482 0.000709459 -0.002793384 2 1 -0.002107857 -0.000557625 -0.000133722 3 1 -0.001873841 -0.000005666 -0.001528185 4 6 0.002464210 -0.000093605 0.000281294 5 1 -0.000047247 0.000024801 -0.000034818 6 1 -0.002235901 0.000633237 -0.000084468 7 1 -0.001917678 -0.000000018 -0.001738662 8 6 0.008120567 0.000757409 0.002786751 9 1 0.002083446 -0.000558924 0.000118443 10 1 0.001812506 -0.000007915 0.001540569 11 6 -0.002423333 -0.000027115 -0.000233874 12 1 0.000042262 0.000018199 0.000036389 13 1 0.002251963 0.000620966 0.000099701 14 1 0.001993660 -0.000009195 0.001754266 15 6 0.009107434 -0.000758187 0.002994535 16 6 -0.009193710 -0.000745819 -0.003064837 ------------------------------------------------------------------- Cartesian Forces: Max 0.009193710 RMS 0.002859368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003177214 RMS 0.001136666 Search for a saddle point. Step number 59 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 57 58 59 Eigenvalues --- -0.00429 0.00030 0.01304 0.01974 0.02237 Eigenvalues --- 0.02242 0.02272 0.02426 0.02461 0.02488 Eigenvalues --- 0.02583 0.03194 0.03359 0.03459 0.07619 Eigenvalues --- 0.11973 0.15578 0.15797 0.15927 0.15949 Eigenvalues --- 0.15949 0.16002 0.16050 0.16058 0.16670 Eigenvalues --- 0.19682 0.20883 0.23004 0.33664 0.34215 Eigenvalues --- 0.34500 0.35537 0.36473 0.36500 0.36669 Eigenvalues --- 0.36837 0.38037 0.41171 0.44863 0.47146 Eigenvalues --- 0.47494 0.486781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R4 R21 R7 1 0.37462 0.33065 -0.31786 0.31467 -0.30516 R8 R6 R5 R23 R13 1 -0.29897 -0.29861 -0.29307 0.25063 0.24551 RFO step: Lambda0=2.757491754D-05 Lambda=-8.36625233D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.02236746 RMS(Int)= 0.00008105 Iteration 2 RMS(Cart)= 0.00008332 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05401 0.00001 0.00000 0.00041 0.00040 2.05441 R2 2.05522 0.00013 0.00000 -0.00007 -0.00007 2.05514 R3 2.61654 0.00033 0.00000 0.00168 0.00168 2.61822 R4 5.02058 -0.00239 0.00000 -0.10809 -0.10813 4.91244 R5 5.71492 -0.00197 0.00000 -0.08895 -0.08894 5.62598 R6 5.53236 -0.00294 0.00000 -0.10516 -0.10515 5.42721 R7 5.71627 -0.00204 0.00000 -0.08938 -0.08936 5.62691 R8 5.53511 -0.00298 0.00000 -0.10652 -0.10651 5.42859 R9 2.06136 0.00003 0.00000 0.00002 0.00002 2.06137 R10 2.62253 0.00027 0.00000 0.00018 0.00018 2.62271 R11 5.67472 -0.00228 0.00000 -0.07322 -0.07321 5.60151 R12 2.05438 0.00001 0.00000 0.00041 0.00041 2.05479 R13 5.50765 -0.00314 0.00000 -0.09376 -0.09376 5.41388 R14 2.05587 0.00002 0.00000 -0.00022 -0.00022 2.05565 R15 2.05399 -0.00002 0.00000 0.00044 0.00044 2.05443 R16 2.05525 0.00009 0.00000 -0.00009 -0.00009 2.05516 R17 2.61649 0.00033 0.00000 0.00175 0.00175 2.61824 R18 2.06135 0.00003 0.00000 0.00003 0.00003 2.06138 R19 2.62247 0.00034 0.00000 0.00027 0.00027 2.62273 R20 2.05437 0.00005 0.00000 0.00040 0.00039 2.05476 R21 5.67579 -0.00233 0.00000 -0.07353 -0.07352 5.60227 R22 2.05591 0.00003 0.00000 -0.00025 -0.00026 2.05566 R23 5.51060 -0.00318 0.00000 -0.09489 -0.09488 5.41571 R24 4.97279 -0.00275 0.00000 -0.09144 -0.09146 4.88133 A1 2.02646 -0.00009 0.00000 -0.00219 -0.00225 2.02422 A2 2.10723 0.00010 0.00000 -0.00145 -0.00150 2.10573 A3 2.10194 -0.00011 0.00000 -0.00190 -0.00195 2.09999 A4 2.05100 0.00022 0.00000 0.00068 0.00064 2.05164 A5 2.17626 -0.00055 0.00000 -0.00333 -0.00337 2.17289 A6 2.04953 0.00026 0.00000 0.00099 0.00096 2.05049 A7 2.02666 -0.00009 0.00000 -0.00229 -0.00235 2.02431 A8 2.10731 0.00012 0.00000 -0.00146 -0.00151 2.10580 A9 2.10210 -0.00012 0.00000 -0.00188 -0.00193 2.10017 A10 2.05088 0.00022 0.00000 0.00067 0.00064 2.05152 A11 2.17621 -0.00055 0.00000 -0.00327 -0.00331 2.17290 A12 2.04964 0.00025 0.00000 0.00097 0.00094 2.05058 A13 2.10453 0.00009 0.00000 -0.00095 -0.00097 2.10356 A14 2.09892 -0.00010 0.00000 -0.00113 -0.00116 2.09777 A15 2.02490 -0.00012 0.00000 -0.00195 -0.00198 2.02292 A16 2.10463 0.00010 0.00000 -0.00100 -0.00102 2.10361 A17 2.09922 -0.00013 0.00000 -0.00123 -0.00125 2.09797 A18 2.02514 -0.00012 0.00000 -0.00203 -0.00206 2.02307 D1 -0.20391 -0.00019 0.00000 -0.01085 -0.01083 -0.21474 D2 3.06244 0.00050 0.00000 0.00523 0.00525 3.06769 D3 -3.00646 0.00015 0.00000 0.00869 0.00868 -2.99779 D4 0.25989 0.00084 0.00000 0.02477 0.02476 0.28465 D5 -3.04926 -0.00040 0.00000 -0.00886 -0.00887 -3.05812 D6 -0.26910 -0.00089 0.00000 -0.02295 -0.02295 -0.29205 D7 0.21700 0.00029 0.00000 0.00724 0.00723 0.22422 D8 2.99715 -0.00019 0.00000 -0.00686 -0.00685 2.99030 D9 -0.20397 -0.00016 0.00000 -0.01054 -0.01052 -0.21450 D10 3.06290 0.00052 0.00000 0.00509 0.00511 3.06801 D11 -3.00805 0.00017 0.00000 0.00939 0.00937 -2.99867 D12 0.25883 0.00085 0.00000 0.02502 0.02500 0.28383 D13 -3.04953 -0.00038 0.00000 -0.00840 -0.00842 -3.05795 D14 -0.27146 -0.00084 0.00000 -0.02171 -0.02170 -0.29316 D15 0.21726 0.00030 0.00000 0.00723 0.00723 0.22449 D16 2.99534 -0.00016 0.00000 -0.00607 -0.00606 2.98928 Item Value Threshold Converged? Maximum Force 0.003177 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.053086 0.001800 NO RMS Displacement 0.022381 0.001200 NO Predicted change in Energy=-2.527796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257966 1.226792 0.328615 2 1 0 1.568259 2.150719 -0.153012 3 1 0 1.041939 1.293333 1.392400 4 6 0 1.531801 -0.000020 -0.254104 5 1 0 1.876078 -0.001324 -1.289181 6 1 0 1.561175 -2.151834 -0.151725 7 1 0 1.039194 -1.292490 1.393761 8 6 0 -1.257093 1.227252 -0.328770 9 1 0 -1.566458 2.151508 0.152843 10 1 0 -1.040238 1.293615 -1.392409 11 6 0 -1.531794 0.000690 0.254096 12 1 0 -1.876009 -0.000132 1.289197 13 1 0 -1.562839 -2.151080 0.151939 14 1 0 -1.041119 -1.292274 -1.393815 15 6 0 -1.249563 -1.227143 -0.328155 16 6 0 1.248716 -1.227568 0.328302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087147 0.000000 3 H 1.087535 1.844023 0.000000 4 C 1.385501 2.153422 2.150279 0.000000 5 H 2.123110 2.452941 3.092378 1.090831 0.000000 6 H 3.426044 4.302559 3.810919 2.154449 2.453093 7 H 2.743935 3.811575 2.585824 2.151418 3.092841 8 C 2.599552 2.977632 2.872688 3.047900 3.499792 9 H 2.977140 3.149603 3.012756 3.793927 4.308732 10 H 2.871956 3.012472 3.477156 3.095903 3.192557 11 C 3.048219 3.794560 3.096895 3.105460 3.741029 12 H 3.499980 4.309189 3.193450 3.740982 4.552603 13 H 4.404336 5.329376 4.493060 3.790611 4.304001 14 H 3.820766 4.494736 4.334453 3.096576 3.191792 15 C 3.569432 4.402357 3.816292 3.040937 3.492253 16 C 2.454377 3.427330 2.744085 1.387879 2.124502 6 7 8 9 10 6 H 0.000000 7 H 1.843764 0.000000 8 C 4.403657 3.819574 0.000000 9 H 5.328565 4.493375 1.087156 0.000000 10 H 4.491966 4.332980 1.087546 1.844096 0.000000 11 C 3.790053 3.095340 1.385513 2.153479 2.150409 12 H 4.303523 3.190538 2.123051 2.452892 3.092459 13 H 3.138738 3.008301 3.426031 4.302590 3.811043 14 H 3.008914 3.478259 2.743898 3.811531 2.585890 15 C 2.964191 2.864904 2.454406 3.427399 2.744207 16 C 1.087348 1.087804 3.568888 4.401607 3.815300 11 12 13 14 15 11 C 0.000000 12 H 1.090835 0.000000 13 H 2.154417 2.453163 0.000000 14 H 2.151308 3.092770 1.843664 0.000000 15 C 1.387891 2.124575 1.087333 1.087806 0.000000 16 C 3.040618 3.491966 2.964595 2.865871 2.583086 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278517 -1.226468 -0.237997 2 1 0 1.553836 -2.150361 0.264506 3 1 0 1.139047 -1.292973 -1.314500 4 6 0 1.509733 0.000361 0.362873 5 1 0 1.779192 0.001662 1.419898 6 1 0 1.545827 2.152190 0.262992 7 1 0 1.135785 1.292849 -1.315888 8 6 0 -1.277075 -1.227573 0.238052 9 1 0 -1.551025 -2.151863 -0.264489 10 1 0 -1.136737 -1.293971 1.314459 11 6 0 -1.509734 -0.001028 -0.362869 12 1 0 -1.779130 -0.000203 -1.419914 13 1 0 -1.548514 2.150726 -0.263053 14 1 0 -1.138337 1.291918 1.315965 15 6 0 -1.270111 1.226823 0.238133 16 6 0 1.268679 1.227889 -0.238188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992410 2.9547449 2.0092337 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 217.4413898116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.539417297 A.U. after 12 cycles Convg = 0.4555D-08 -V/T = 2.0108 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 -0.008114504 0.000739564 -0.002696275 2 1 -0.002102067 -0.000576690 -0.000120318 3 1 -0.001744746 0.000014976 -0.001514835 4 6 0.002393233 -0.000116091 0.000302389 5 1 -0.000052088 0.000021561 -0.000027804 6 1 -0.002220809 0.000654157 -0.000074671 7 1 -0.001803482 -0.000014059 -0.001673704 8 6 0.008156463 0.000748132 0.002714941 9 1 0.002084954 -0.000589366 0.000107247 10 1 0.001706514 0.000006908 0.001521378 11 6 -0.002385789 -0.000073862 -0.000303768 12 1 0.000053352 0.000013920 0.000026398 13 1 0.002233585 0.000640159 0.000092436 14 1 0.001849661 -0.000019570 0.001674788 15 6 0.008836946 -0.000709894 0.002912875 16 6 -0.008891226 -0.000739845 -0.002941075 ------------------------------------------------------------------- Cartesian Forces: Max 0.008891226 RMS 0.002806885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003012163 RMS 0.001108391 Search for a saddle point. Step number 60 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 58 59 60 Eigenvalues --- -0.00437 0.00058 0.01397 0.01980 0.02239 Eigenvalues --- 0.02242 0.02280 0.02430 0.02456 0.02503 Eigenvalues --- 0.02579 0.03227 0.03374 0.03460 0.07635 Eigenvalues --- 0.11967 0.15480 0.15760 0.15911 0.15935 Eigenvalues --- 0.15937 0.16004 0.16047 0.16058 0.16661 Eigenvalues --- 0.19509 0.20887 0.22998 0.33640 0.34194 Eigenvalues --- 0.34464 0.35497 0.36472 0.36500 0.36671 Eigenvalues --- 0.36841 0.38043 0.41174 0.44853 0.47142 Eigenvalues --- 0.47508 0.486811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R4 R21 R8 1 0.37547 0.32958 -0.31715 0.31373 -0.30563 R7 R6 R5 R23 R13 1 -0.30305 -0.29542 -0.29041 0.25167 0.24990 RFO step: Lambda0=1.705570099D-05 Lambda=-8.05019034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.02226145 RMS(Int)= 0.00008363 Iteration 2 RMS(Cart)= 0.00008641 RMS(Int)= 0.00002698 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05441 0.00002 0.00000 0.00042 0.00041 2.05482 R2 2.05514 0.00008 0.00000 -0.00012 -0.00013 2.05502 R3 2.61822 0.00035 0.00000 0.00181 0.00181 2.62003 R4 4.91244 -0.00243 0.00000 -0.10740 -0.10744 4.80500 R5 5.62598 -0.00204 0.00000 -0.08957 -0.08956 5.53642 R6 5.42721 -0.00283 0.00000 -0.10224 -0.10223 5.32498 R7 5.62691 -0.00208 0.00000 -0.08994 -0.08992 5.53699 R8 5.42859 -0.00285 0.00000 -0.10300 -0.10299 5.32560 R9 2.06137 0.00002 0.00000 0.00000 0.00000 2.06137 R10 2.62271 0.00026 0.00000 0.00047 0.00047 2.62318 R11 5.60151 -0.00227 0.00000 -0.07646 -0.07645 5.52506 R12 2.05479 0.00000 0.00000 0.00038 0.00037 2.05516 R13 5.41388 -0.00298 0.00000 -0.09259 -0.09259 5.32130 R14 2.05565 0.00000 0.00000 -0.00020 -0.00020 2.05545 R15 2.05443 0.00000 0.00000 0.00043 0.00042 2.05485 R16 2.05516 0.00005 0.00000 -0.00011 -0.00011 2.05505 R17 2.61824 0.00032 0.00000 0.00176 0.00176 2.62000 R18 2.06138 0.00002 0.00000 -0.00001 -0.00001 2.06137 R19 2.62273 0.00027 0.00000 0.00042 0.00042 2.62315 R20 2.05476 0.00004 0.00000 0.00036 0.00036 2.05512 R21 5.60227 -0.00230 0.00000 -0.07678 -0.07677 5.52550 R22 2.05566 0.00002 0.00000 -0.00020 -0.00020 2.05545 R23 5.41571 -0.00301 0.00000 -0.09358 -0.09358 5.32213 R24 4.88133 -0.00268 0.00000 -0.09323 -0.09326 4.78807 A1 2.02422 -0.00010 0.00000 -0.00248 -0.00254 2.02168 A2 2.10573 0.00008 0.00000 -0.00153 -0.00158 2.10416 A3 2.09999 -0.00009 0.00000 -0.00190 -0.00195 2.09803 A4 2.05164 0.00020 0.00000 0.00070 0.00066 2.05230 A5 2.17289 -0.00051 0.00000 -0.00373 -0.00378 2.16911 A6 2.05049 0.00024 0.00000 0.00100 0.00096 2.05145 A7 2.02431 -0.00010 0.00000 -0.00254 -0.00260 2.02171 A8 2.10580 0.00009 0.00000 -0.00157 -0.00162 2.10418 A9 2.10017 -0.00010 0.00000 -0.00196 -0.00201 2.09815 A10 2.05152 0.00021 0.00000 0.00073 0.00069 2.05221 A11 2.17290 -0.00051 0.00000 -0.00376 -0.00381 2.16909 A12 2.05058 0.00023 0.00000 0.00098 0.00093 2.05151 A13 2.10356 0.00007 0.00000 -0.00105 -0.00108 2.10248 A14 2.09777 -0.00010 0.00000 -0.00133 -0.00136 2.09641 A15 2.02292 -0.00012 0.00000 -0.00221 -0.00224 2.02068 A16 2.10361 0.00008 0.00000 -0.00105 -0.00108 2.10253 A17 2.09797 -0.00011 0.00000 -0.00135 -0.00138 2.09659 A18 2.02307 -0.00012 0.00000 -0.00230 -0.00233 2.02074 D1 -0.21474 -0.00021 0.00000 -0.01106 -0.01104 -0.22578 D2 3.06769 0.00046 0.00000 0.00619 0.00621 3.07390 D3 -2.99779 0.00016 0.00000 0.00864 0.00863 -2.98916 D4 0.28465 0.00083 0.00000 0.02589 0.02588 0.31053 D5 -3.05812 -0.00039 0.00000 -0.00951 -0.00952 -3.06765 D6 -0.29205 -0.00086 0.00000 -0.02449 -0.02448 -0.31653 D7 0.22422 0.00029 0.00000 0.00775 0.00774 0.23196 D8 2.99030 -0.00018 0.00000 -0.00723 -0.00722 2.98308 D9 -0.21450 -0.00021 0.00000 -0.01113 -0.01110 -0.22560 D10 3.06801 0.00046 0.00000 0.00634 0.00636 3.07437 D11 -2.99867 0.00018 0.00000 0.00917 0.00915 -2.98952 D12 0.28383 0.00084 0.00000 0.02663 0.02661 0.31045 D13 -3.05795 -0.00038 0.00000 -0.00958 -0.00960 -3.06754 D14 -0.29316 -0.00084 0.00000 -0.02417 -0.02416 -0.31732 D15 0.22449 0.00029 0.00000 0.00789 0.00788 0.23237 D16 2.98928 -0.00017 0.00000 -0.00670 -0.00669 2.98259 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.050879 0.001800 NO RMS Displacement 0.022277 0.001200 NO Predicted change in Energy=-2.466305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231053 1.226021 0.319036 2 1 0 1.545610 2.150810 -0.158650 3 1 0 1.015015 1.291797 1.382797 4 6 0 1.520936 -0.000209 -0.259412 5 1 0 1.872586 -0.001162 -1.292007 6 1 0 1.542265 -2.151871 -0.157356 7 1 0 1.015007 -1.291631 1.384318 8 6 0 -1.230240 1.226657 -0.319196 9 1 0 -1.543953 2.151756 0.158478 10 1 0 -1.013795 1.292254 -1.382905 11 6 0 -1.521038 0.000713 0.259357 12 1 0 -1.872684 0.000213 1.291954 13 1 0 -1.543784 -2.150882 0.157582 14 1 0 -1.016245 -1.291149 -1.384213 15 6 0 -1.226387 -1.226300 -0.318979 16 6 0 1.225668 -1.226975 0.319177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087365 0.000000 3 H 1.087468 1.842686 0.000000 4 C 1.386461 2.153519 2.149903 0.000000 5 H 2.124383 2.454056 3.092207 1.090831 0.000000 6 H 3.425487 4.302683 3.809056 2.154187 2.453996 7 H 2.742276 3.809552 2.583428 2.150717 3.092486 8 C 2.542696 2.930047 2.818189 3.012929 3.475835 9 H 2.929748 3.105796 2.964254 3.768173 4.290885 10 H 2.817859 2.964197 3.430039 3.059013 3.164235 11 C 3.013129 3.768551 3.059506 3.085892 3.731410 12 H 3.475969 4.291160 3.164687 3.731406 4.550154 13 H 4.373702 5.305554 4.461013 3.767199 4.288845 14 H 3.779888 4.462307 4.295808 3.060881 3.165109 15 C 3.529866 4.372018 3.776339 3.009092 3.471510 16 C 2.453002 3.426384 2.742238 1.388129 2.125331 6 7 8 9 10 6 H 0.000000 7 H 1.842491 0.000000 8 C 4.373492 3.779533 0.000000 9 H 5.305252 4.461824 1.087380 0.000000 10 H 4.460652 4.295349 1.087487 1.842735 0.000000 11 C 3.767108 3.060591 1.386443 2.153529 2.149977 12 H 4.288804 3.164830 2.124313 2.453971 3.092238 13 H 3.102078 2.964896 3.425404 4.302638 3.809091 14 H 2.965131 3.433767 2.742153 3.809457 2.583405 15 C 2.923738 2.815908 2.452960 3.426379 2.742307 16 C 1.087544 1.087697 3.529775 4.371778 3.776081 11 12 13 14 15 11 C 0.000000 12 H 1.090831 0.000000 13 H 2.154121 2.454014 0.000000 14 H 2.150592 3.092406 1.842436 0.000000 15 C 1.388112 2.125356 1.087522 1.087699 0.000000 16 C 3.009185 3.471609 2.923967 2.816351 2.533737 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248591 -1.226199 -0.240593 2 1 0 1.532149 -2.151070 0.255966 3 1 0 1.100294 -1.291864 -1.315899 4 6 0 1.501472 -0.000055 0.355139 5 1 0 1.787071 0.000769 1.407918 6 1 0 1.529541 2.151612 0.254812 7 1 0 1.100772 1.291563 -1.317208 8 6 0 -1.248158 -1.226498 0.240601 9 1 0 -1.531152 -2.151514 -0.256043 10 1 0 -1.099471 -1.292205 1.315870 11 6 0 -1.501576 -0.000468 -0.355096 12 1 0 -1.787171 0.000162 -1.407876 13 1 0 -1.530393 2.151124 -0.254789 14 1 0 -1.101611 1.291198 1.317230 15 6 0 -1.243930 1.226459 0.240828 16 6 0 1.243595 1.226798 -0.240876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084652 3.0360385 2.0460690 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 218.5042375513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758033. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541874733 A.U. after 12 cycles Convg = 0.3506D-08 -V/T = 2.0108 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 -0.008074200 0.000751508 -0.002601542 2 1 -0.002065520 -0.000596358 -0.000103511 3 1 -0.001568795 0.000031444 -0.001456771 4 6 0.002310085 -0.000166832 0.000348489 5 1 -0.000061172 0.000018761 -0.000021093 6 1 -0.002173742 0.000664178 -0.000070470 7 1 -0.001657820 -0.000026853 -0.001594802 8 6 0.008094700 0.000786731 0.002595359 9 1 0.002054234 -0.000608826 0.000090587 10 1 0.001551125 0.000025410 0.001469557 11 6 -0.002287364 -0.000143803 -0.000319334 12 1 0.000058391 0.000013008 0.000021776 13 1 0.002181256 0.000645135 0.000082800 14 1 0.001684853 -0.000035954 0.001595926 15 6 0.008467311 -0.000680087 0.002757709 16 6 -0.008513341 -0.000677464 -0.002794680 ------------------------------------------------------------------- Cartesian Forces: Max 0.008513341 RMS 0.002724030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002800181 RMS 0.001067536 Search for a saddle point. Step number 61 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 59 60 61 Eigenvalues --- -0.00421 0.00091 0.01465 0.02010 0.02240 Eigenvalues --- 0.02243 0.02287 0.02341 0.02470 0.02541 Eigenvalues --- 0.02582 0.03271 0.03409 0.03503 0.07639 Eigenvalues --- 0.11958 0.15371 0.15718 0.15892 0.15918 Eigenvalues --- 0.15924 0.16005 0.16043 0.16062 0.16651 Eigenvalues --- 0.19340 0.20892 0.22986 0.33623 0.34160 Eigenvalues --- 0.34429 0.35456 0.36471 0.36500 0.36674 Eigenvalues --- 0.36855 0.38047 0.41176 0.44845 0.47139 Eigenvalues --- 0.47520 0.486851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R7 R21 1 0.36952 -0.32299 0.32288 -0.31354 0.30825 R5 R8 R6 R13 R23 1 -0.30276 -0.30189 -0.28865 0.25748 0.24972 RFO step: Lambda0=2.252644777D-06 Lambda=-7.61257669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.02213543 RMS(Int)= 0.00008443 Iteration 2 RMS(Cart)= 0.00008753 RMS(Int)= 0.00003034 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00003 0.00000 0.00037 0.00036 2.05518 R2 2.05502 0.00004 0.00000 -0.00008 -0.00008 2.05493 R3 2.62003 0.00035 0.00000 0.00159 0.00159 2.62162 R4 4.80500 -0.00246 0.00000 -0.10365 -0.10370 4.70130 R5 5.53642 -0.00208 0.00000 -0.08716 -0.08714 5.44928 R6 5.32498 -0.00266 0.00000 -0.09551 -0.09550 5.22948 R7 5.53699 -0.00210 0.00000 -0.08728 -0.08727 5.44972 R8 5.32560 -0.00267 0.00000 -0.09553 -0.09552 5.23008 R9 2.06137 0.00001 0.00000 -0.00004 -0.00004 2.06134 R10 2.62318 0.00019 0.00000 0.00088 0.00088 2.62406 R11 5.52506 -0.00224 0.00000 -0.08373 -0.08372 5.44134 R12 2.05516 0.00000 0.00000 0.00036 0.00035 2.05551 R13 5.32130 -0.00279 0.00000 -0.09452 -0.09451 5.22678 R14 2.05545 -0.00002 0.00000 -0.00017 -0.00018 2.05527 R15 2.05485 0.00001 0.00000 0.00038 0.00037 2.05522 R16 2.05505 0.00002 0.00000 -0.00012 -0.00012 2.05493 R17 2.62000 0.00036 0.00000 0.00163 0.00163 2.62162 R18 2.06137 0.00001 0.00000 -0.00003 -0.00003 2.06134 R19 2.62315 0.00023 0.00000 0.00095 0.00095 2.62411 R20 2.05512 0.00003 0.00000 0.00036 0.00035 2.05547 R21 5.52550 -0.00225 0.00000 -0.08378 -0.08377 5.44173 R22 2.05545 -0.00001 0.00000 -0.00017 -0.00018 2.05528 R23 5.32213 -0.00280 0.00000 -0.09439 -0.09438 5.22775 R24 4.78807 -0.00260 0.00000 -0.09947 -0.09951 4.68856 A1 2.02168 -0.00010 0.00000 -0.00280 -0.00286 2.01882 A2 2.10416 0.00005 0.00000 -0.00163 -0.00168 2.10247 A3 2.09803 -0.00008 0.00000 -0.00195 -0.00200 2.09603 A4 2.05230 0.00017 0.00000 0.00069 0.00064 2.05294 A5 2.16911 -0.00047 0.00000 -0.00411 -0.00416 2.16495 A6 2.05145 0.00021 0.00000 0.00091 0.00086 2.05231 A7 2.02171 -0.00010 0.00000 -0.00280 -0.00286 2.01884 A8 2.10418 0.00005 0.00000 -0.00159 -0.00164 2.10254 A9 2.09815 -0.00009 0.00000 -0.00193 -0.00198 2.09617 A10 2.05221 0.00018 0.00000 0.00072 0.00067 2.05289 A11 2.16909 -0.00046 0.00000 -0.00406 -0.00412 2.16498 A12 2.05151 0.00020 0.00000 0.00088 0.00083 2.05234 A13 2.10248 0.00006 0.00000 -0.00135 -0.00138 2.10109 A14 2.09641 -0.00008 0.00000 -0.00158 -0.00162 2.09479 A15 2.02068 -0.00012 0.00000 -0.00269 -0.00273 2.01794 A16 2.10253 0.00006 0.00000 -0.00133 -0.00137 2.10116 A17 2.09659 -0.00009 0.00000 -0.00164 -0.00168 2.09491 A18 2.02074 -0.00011 0.00000 -0.00269 -0.00274 2.01800 D1 -0.22578 -0.00024 0.00000 -0.01098 -0.01096 -0.23674 D2 3.07390 0.00040 0.00000 0.00795 0.00797 3.08187 D3 -2.98916 0.00019 0.00000 0.00916 0.00914 -2.98002 D4 0.31053 0.00083 0.00000 0.02808 0.02807 0.33859 D5 -3.06765 -0.00036 0.00000 -0.00914 -0.00916 -3.07681 D6 -0.31653 -0.00082 0.00000 -0.02647 -0.02646 -0.34299 D7 0.23196 0.00028 0.00000 0.00980 0.00978 0.24174 D8 2.98308 -0.00018 0.00000 -0.00753 -0.00752 2.97556 D9 -0.22560 -0.00024 0.00000 -0.01090 -0.01088 -0.23648 D10 3.07437 0.00039 0.00000 0.00768 0.00770 3.08207 D11 -2.98952 0.00019 0.00000 0.00908 0.00906 -2.98046 D12 0.31045 0.00083 0.00000 0.02766 0.02764 0.33809 D13 -3.06754 -0.00036 0.00000 -0.00897 -0.00899 -3.07653 D14 -0.31732 -0.00080 0.00000 -0.02612 -0.02611 -0.34343 D15 0.23237 0.00027 0.00000 0.00961 0.00960 0.24197 D16 2.98259 -0.00017 0.00000 -0.00753 -0.00752 2.97507 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.049293 0.001800 NO RMS Displacement 0.022154 0.001200 NO Predicted change in Energy=-2.375123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204969 1.225285 0.310187 2 1 0 1.523419 2.150769 -0.163992 3 1 0 0.990687 1.290669 1.374282 4 6 0 1.509782 -0.000284 -0.263990 5 1 0 1.867574 -0.001062 -1.294454 6 1 0 1.520900 -2.151806 -0.162733 7 1 0 0.990383 -1.290620 1.375491 8 6 0 -1.204216 1.225962 -0.310369 9 1 0 -1.521850 2.151767 0.163784 10 1 0 -0.989549 1.291162 -1.374395 11 6 0 -1.509712 0.000653 0.264003 12 1 0 -1.867425 0.000289 1.294497 13 1 0 -1.522435 -2.150831 0.162973 14 1 0 -0.991747 -1.290216 -1.375449 15 6 0 -1.201489 -1.225528 -0.310222 16 6 0 1.200722 -1.226164 0.310370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087556 0.000000 3 H 1.087424 1.841159 0.000000 4 C 1.387303 2.153420 2.149408 0.000000 5 H 2.125522 2.454947 3.091868 1.090812 0.000000 6 H 3.424647 4.302577 3.807121 2.153933 2.454929 7 H 2.740565 3.807532 2.581289 2.150033 3.092092 8 C 2.487823 2.883867 2.767641 2.978527 3.451074 9 H 2.883633 3.062859 2.918842 3.742340 4.271923 10 H 2.767321 2.918734 3.387708 3.024482 3.136780 11 C 2.978480 3.742467 3.024707 3.065310 3.719523 12 H 3.450954 4.271953 3.136917 3.719464 4.544545 13 H 4.342645 5.280900 4.430234 3.741857 4.270570 14 H 3.740945 4.431035 4.260520 3.026039 3.137546 15 C 3.490333 4.341185 3.738239 2.975626 3.447779 16 C 2.451452 3.425322 2.740523 1.388593 2.126271 6 7 8 9 10 6 H 0.000000 7 H 1.840984 0.000000 8 C 4.342508 3.740532 0.000000 9 H 5.280690 4.430528 1.087578 0.000000 10 H 4.429956 4.260001 1.087421 1.841190 0.000000 11 C 3.741630 3.025437 1.387304 2.153481 2.149495 12 H 4.270337 3.136889 2.125492 2.454952 3.091926 13 H 3.060715 2.919661 3.424625 4.302598 3.807202 14 H 2.920002 3.390650 2.740564 3.807557 2.581379 15 C 2.879435 2.765893 2.451492 3.425410 2.740641 16 C 1.087729 1.087603 3.490268 4.341002 3.738001 11 12 13 14 15 11 C 0.000000 12 H 1.090815 0.000000 13 H 2.153893 2.454930 0.000000 14 H 2.149985 3.092058 1.840932 0.000000 15 C 1.388617 2.126316 1.087707 1.087605 0.000000 16 C 2.975514 3.447639 2.879640 2.766407 2.481079 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220108 -1.225475 0.242979 2 1 0 -1.511618 -2.151045 -0.248062 3 1 0 -1.065158 -1.290753 1.317325 4 6 0 -1.492812 0.000004 -0.347310 5 1 0 -1.792906 0.000654 -1.396031 6 1 0 -1.509884 2.151531 -0.246986 7 1 0 -1.065348 1.290535 1.318357 8 6 0 1.219784 -1.225786 -0.243013 9 1 0 1.510787 -2.151506 0.248095 10 1 0 1.064467 -1.291091 -1.317302 11 6 0 1.492754 -0.000388 0.347325 12 1 0 1.792767 0.000105 1.396071 13 1 0 1.510705 2.151092 0.246995 14 1 0 1.066293 1.290287 -1.318425 15 6 0 1.216648 1.225704 -0.243201 16 6 0 -1.216283 1.225974 0.243215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179761 3.1219673 2.0843395 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 219.6099661985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544238967 A.U. after 14 cycles Convg = 0.6304D-08 -V/T = 2.0108 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 -0.007790691 0.000717080 -0.002449608 2 1 -0.002001661 -0.000590348 -0.000094087 3 1 -0.001404411 0.000050850 -0.001389602 4 6 0.002251227 -0.000096711 0.000335379 5 1 -0.000061306 0.000013279 -0.000023642 6 1 -0.002096981 0.000659788 -0.000064123 7 1 -0.001457970 -0.000043081 -0.001491132 8 6 0.007824531 0.000728258 0.002472404 9 1 0.001993523 -0.000609556 0.000084036 10 1 0.001384321 0.000042840 0.001386939 11 6 -0.002256410 -0.000090256 -0.000346199 12 1 0.000062941 0.000010489 0.000022442 13 1 0.002104928 0.000641783 0.000077161 14 1 0.001482399 -0.000046856 0.001492911 15 6 0.008146804 -0.000675735 0.002587947 16 6 -0.008181243 -0.000711824 -0.002600826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181243 RMS 0.002614670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002581619 RMS 0.001016147 Search for a saddle point. Step number 62 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 60 61 62 Eigenvalues --- -0.00437 0.00123 0.01549 0.02063 0.02216 Eigenvalues --- 0.02241 0.02244 0.02293 0.02478 0.02563 Eigenvalues --- 0.02584 0.03315 0.03428 0.03699 0.07618 Eigenvalues --- 0.11941 0.15253 0.15667 0.15868 0.15897 Eigenvalues --- 0.15910 0.16006 0.16039 0.16076 0.16637 Eigenvalues --- 0.19177 0.20896 0.22977 0.33609 0.34106 Eigenvalues --- 0.34393 0.35417 0.36470 0.36500 0.36675 Eigenvalues --- 0.36894 0.38048 0.41178 0.44833 0.47134 Eigenvalues --- 0.47532 0.486871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R21 R4 R8 1 0.37502 0.33396 0.31863 -0.31828 -0.31635 R7 R5 R6 R13 R23 1 -0.30288 -0.29130 -0.28274 0.25849 0.23347 RFO step: Lambda0=7.058384591D-06 Lambda=-7.08082979D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.02203948 RMS(Int)= 0.00009245 Iteration 2 RMS(Cart)= 0.00009745 RMS(Int)= 0.00003424 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 0.00004 0.00000 0.00042 0.00041 2.05559 R2 2.05493 0.00001 0.00000 -0.00009 -0.00009 2.05484 R3 2.62162 0.00034 0.00000 0.00203 0.00203 2.62365 R4 4.70130 -0.00238 0.00000 -0.10693 -0.10698 4.59432 R5 5.44928 -0.00205 0.00000 -0.09154 -0.09152 5.35776 R6 5.22948 -0.00247 0.00000 -0.09639 -0.09638 5.13310 R7 5.44972 -0.00205 0.00000 -0.09182 -0.09180 5.35792 R8 5.23008 -0.00247 0.00000 -0.09591 -0.09590 5.13418 R9 2.06134 0.00000 0.00000 -0.00003 -0.00003 2.06130 R10 2.62406 0.00025 0.00000 0.00095 0.00095 2.62501 R11 5.44134 -0.00218 0.00000 -0.08205 -0.08204 5.35930 R12 2.05551 0.00001 0.00000 0.00032 0.00031 2.05582 R13 5.22678 -0.00256 0.00000 -0.08910 -0.08909 5.13769 R14 2.05527 -0.00004 0.00000 -0.00020 -0.00020 2.05507 R15 2.05522 0.00002 0.00000 0.00039 0.00038 2.05560 R16 2.05493 0.00000 0.00000 -0.00012 -0.00013 2.05480 R17 2.62162 0.00033 0.00000 0.00195 0.00195 2.62358 R18 2.06134 0.00000 0.00000 -0.00004 -0.00004 2.06130 R19 2.62411 0.00024 0.00000 0.00095 0.00096 2.62506 R20 2.05547 0.00003 0.00000 0.00034 0.00034 2.05580 R21 5.44173 -0.00219 0.00000 -0.08233 -0.08231 5.35942 R22 2.05528 -0.00003 0.00000 -0.00015 -0.00015 2.05513 R23 5.22775 -0.00258 0.00000 -0.08885 -0.08885 5.13891 R24 4.68856 -0.00250 0.00000 -0.09631 -0.09634 4.59222 A1 2.01882 -0.00011 0.00000 -0.00320 -0.00327 2.01555 A2 2.10247 0.00003 0.00000 -0.00180 -0.00186 2.10061 A3 2.09603 -0.00007 0.00000 -0.00211 -0.00217 2.09386 A4 2.05294 0.00016 0.00000 0.00068 0.00062 2.05356 A5 2.16495 -0.00044 0.00000 -0.00466 -0.00472 2.16022 A6 2.05231 0.00019 0.00000 0.00094 0.00088 2.05319 A7 2.01884 -0.00010 0.00000 -0.00319 -0.00326 2.01558 A8 2.10254 0.00003 0.00000 -0.00173 -0.00179 2.10076 A9 2.09617 -0.00008 0.00000 -0.00220 -0.00226 2.09392 A10 2.05289 0.00017 0.00000 0.00073 0.00067 2.05356 A11 2.16498 -0.00045 0.00000 -0.00469 -0.00476 2.16022 A12 2.05234 0.00019 0.00000 0.00089 0.00083 2.05317 A13 2.10109 0.00004 0.00000 -0.00137 -0.00140 2.09969 A14 2.09479 -0.00008 0.00000 -0.00167 -0.00171 2.09308 A15 2.01794 -0.00012 0.00000 -0.00293 -0.00297 2.01497 A16 2.10116 0.00004 0.00000 -0.00127 -0.00131 2.09985 A17 2.09491 -0.00008 0.00000 -0.00171 -0.00175 2.09316 A18 2.01800 -0.00012 0.00000 -0.00293 -0.00298 2.01502 D1 -0.23674 -0.00025 0.00000 -0.01196 -0.01194 -0.24868 D2 3.08187 0.00037 0.00000 0.00841 0.00844 3.09031 D3 -2.98002 0.00019 0.00000 0.00934 0.00932 -2.97070 D4 0.33859 0.00081 0.00000 0.02971 0.02969 0.36829 D5 -3.07681 -0.00034 0.00000 -0.01087 -0.01089 -3.08769 D6 -0.34299 -0.00081 0.00000 -0.02819 -0.02818 -0.37116 D7 0.24174 0.00028 0.00000 0.00953 0.00951 0.25125 D8 2.97556 -0.00019 0.00000 -0.00780 -0.00778 2.96778 D9 -0.23648 -0.00026 0.00000 -0.01225 -0.01222 -0.24870 D10 3.08207 0.00036 0.00000 0.00832 0.00835 3.09042 D11 -2.98046 0.00020 0.00000 0.00911 0.00909 -2.97137 D12 0.33809 0.00082 0.00000 0.02968 0.02966 0.36775 D13 -3.07653 -0.00034 0.00000 -0.01119 -0.01121 -3.08774 D14 -0.34343 -0.00081 0.00000 -0.02863 -0.02861 -0.37204 D15 0.24197 0.00028 0.00000 0.00939 0.00937 0.25134 D16 2.97507 -0.00019 0.00000 -0.00804 -0.00803 2.96704 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.051062 0.001800 NO RMS Displacement 0.022060 0.001200 NO Predicted change in Energy=-2.243171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177974 1.224427 0.301594 2 1 0 1.499424 2.150850 -0.169212 3 1 0 0.966494 1.289540 1.366217 4 6 0 1.498956 -0.000318 -0.268103 5 1 0 1.861994 -0.000747 -1.296711 6 1 0 1.499572 -2.151726 -0.168100 7 1 0 0.967750 -1.289875 1.367290 8 6 0 -1.177195 1.225093 -0.301700 9 1 0 -1.497965 2.151855 0.168917 10 1 0 -0.965063 1.289938 -1.366188 11 6 0 -1.498996 0.000641 0.268073 12 1 0 -1.862023 0.000538 1.296685 13 1 0 -1.500968 -2.150697 0.168428 14 1 0 -0.969209 -1.289488 -1.367326 15 6 0 -1.177303 -1.224653 -0.301865 16 6 0 1.176573 -1.225333 0.301984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087773 0.000000 3 H 1.087375 1.839405 0.000000 4 C 1.388375 2.153441 2.149012 0.000000 5 H 2.126855 2.456030 3.091593 1.090794 0.000000 6 H 3.423806 4.302577 3.805340 2.153731 2.455978 7 H 2.738908 3.805537 2.579416 2.149337 3.091671 8 C 2.431211 2.835290 2.716892 2.943560 3.424821 9 H 2.835203 3.016401 2.872398 3.715424 4.251010 10 H 2.716320 2.871866 3.346184 2.990308 3.108528 11 C 2.943628 3.715527 2.990957 3.045521 3.707399 12 H 3.424864 4.251120 3.109159 3.707391 4.538063 13 H 4.311139 5.255441 4.399806 3.716750 4.251874 14 H 3.703438 4.400631 4.227362 2.993674 3.111519 15 C 3.451012 4.310045 3.701288 2.943212 3.424178 16 C 2.449760 3.424160 2.738852 1.389097 2.127261 6 7 8 9 10 6 H 0.000000 7 H 1.839305 0.000000 8 C 4.311129 3.702888 0.000000 9 H 5.255437 4.400154 1.087779 0.000000 10 H 4.399419 4.226476 1.087355 1.839412 0.000000 11 C 3.716764 2.993082 1.388337 2.153499 2.148996 12 H 4.251842 3.110911 2.126819 2.456127 3.091599 13 H 3.019353 2.876256 3.423713 4.302553 3.805287 14 H 2.876887 3.351110 2.738966 3.805584 2.579429 15 C 2.836021 2.718747 2.449746 3.424218 2.738795 16 C 1.087893 1.087497 3.450977 4.310018 3.700809 11 12 13 14 15 11 C 0.000000 12 H 1.090794 0.000000 13 H 2.153645 2.455838 0.000000 14 H 2.149334 3.091641 1.839291 0.000000 15 C 1.389122 2.127275 1.087884 1.087527 0.000000 16 C 2.943268 3.424216 2.836082 2.719392 2.430096 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.190780 -1.224649 -0.245186 2 1 0 1.489256 -2.151156 0.240351 3 1 0 1.030264 -1.289671 -1.318681 4 6 0 1.484475 0.000009 0.339231 5 1 0 1.798081 0.000319 1.383971 6 1 0 1.490256 2.151421 0.239494 7 1 0 1.032048 1.289744 -1.319546 8 6 0 -1.190464 -1.224900 0.245184 9 1 0 -1.488614 -2.151580 -0.240238 10 1 0 -1.029314 -1.289837 1.318569 11 6 0 -1.484519 -0.000360 -0.339207 12 1 0 -1.798114 -0.000140 -1.383951 13 1 0 -1.490837 2.150973 -0.239646 14 1 0 -1.033031 1.289590 1.319656 15 6 0 -1.190125 1.224845 0.245484 16 6 0 1.189854 1.225111 -0.245502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4281482 3.2106773 2.1231494 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 220.7362186972 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.546470150 A.U. after 14 cycles Convg = 0.6872D-08 -V/T = 2.0107 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 -0.007598296 0.000776713 -0.002270882 2 1 -0.001891881 -0.000596250 -0.000068916 3 1 -0.001165713 0.000062701 -0.001283374 4 6 0.002179977 -0.000191888 0.000329627 5 1 -0.000060860 0.000009277 -0.000022515 6 1 -0.001978927 0.000645535 -0.000063096 7 1 -0.001258985 -0.000059394 -0.001360893 8 6 0.007633804 0.000804567 0.002274655 9 1 0.001884669 -0.000607017 0.000067953 10 1 0.001141214 0.000062108 0.001266798 11 6 -0.002169002 -0.000212135 -0.000316266 12 1 0.000059522 0.000010870 0.000022629 13 1 0.001984648 0.000631607 0.000063911 14 1 0.001288868 -0.000060891 0.001383313 15 6 0.007602825 -0.000631769 0.002382319 16 6 -0.007651862 -0.000644035 -0.002405262 ------------------------------------------------------------------- Cartesian Forces: Max 0.007651862 RMS 0.002481004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002357100 RMS 0.000953385 Search for a saddle point. Step number 63 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 61 62 63 Eigenvalues --- -0.00422 0.00154 0.01582 0.02015 0.02234 Eigenvalues --- 0.02243 0.02246 0.02301 0.02488 0.02595 Eigenvalues --- 0.02597 0.03302 0.03427 0.03969 0.07574 Eigenvalues --- 0.11913 0.15123 0.15607 0.15839 0.15872 Eigenvalues --- 0.15896 0.16006 0.16033 0.16098 0.16615 Eigenvalues --- 0.19021 0.20901 0.22959 0.33604 0.34040 Eigenvalues --- 0.34359 0.35378 0.36468 0.36500 0.36676 Eigenvalues --- 0.36948 0.38046 0.41181 0.44838 0.47137 Eigenvalues --- 0.47542 0.486851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R7 R11 R5 1 0.36434 -0.32974 -0.32367 0.31955 -0.31353 R21 R8 R6 R23 R13 1 0.30573 -0.29469 -0.28251 0.25323 0.25276 RFO step: Lambda0=1.711070832D-06 Lambda=-6.47673067D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.02187889 RMS(Int)= 0.00009584 Iteration 2 RMS(Cart)= 0.00009959 RMS(Int)= 0.00004001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05559 0.00004 0.00000 0.00035 0.00034 2.05594 R2 2.05484 -0.00002 0.00000 -0.00003 -0.00003 2.05481 R3 2.62365 0.00042 0.00000 0.00173 0.00173 2.62538 R4 4.59432 -0.00235 0.00000 -0.09960 -0.09965 4.49467 R5 5.35776 -0.00200 0.00000 -0.08473 -0.08471 5.27304 R6 5.13310 -0.00221 0.00000 -0.08573 -0.08572 5.04738 R7 5.35792 -0.00201 0.00000 -0.08462 -0.08460 5.27332 R8 5.13418 -0.00223 0.00000 -0.08428 -0.08427 5.04991 R9 2.06130 0.00000 0.00000 -0.00003 -0.00003 2.06127 R10 2.62501 0.00021 0.00000 0.00168 0.00168 2.62669 R11 5.35930 -0.00207 0.00000 -0.09215 -0.09213 5.26717 R12 2.05582 0.00001 0.00000 0.00032 0.00031 2.05613 R13 5.13769 -0.00231 0.00000 -0.09455 -0.09453 5.04315 R14 2.05507 -0.00004 0.00000 -0.00015 -0.00016 2.05491 R15 2.05560 0.00003 0.00000 0.00033 0.00032 2.05592 R16 2.05480 -0.00002 0.00000 -0.00012 -0.00013 2.05467 R17 2.62358 0.00044 0.00000 0.00167 0.00167 2.62524 R18 2.06130 0.00000 0.00000 -0.00003 -0.00003 2.06127 R19 2.62506 0.00021 0.00000 0.00177 0.00177 2.62683 R20 2.05580 0.00002 0.00000 0.00035 0.00034 2.05615 R21 5.35942 -0.00208 0.00000 -0.09193 -0.09191 5.26751 R22 2.05513 -0.00005 0.00000 -0.00006 -0.00007 2.05506 R23 5.13891 -0.00233 0.00000 -0.09342 -0.09341 5.04550 R24 4.59222 -0.00236 0.00000 -0.10669 -0.10675 4.48547 A1 2.01555 -0.00011 0.00000 -0.00356 -0.00363 2.01192 A2 2.10061 0.00000 0.00000 -0.00203 -0.00208 2.09853 A3 2.09386 -0.00007 0.00000 -0.00215 -0.00221 2.09165 A4 2.05356 0.00014 0.00000 0.00061 0.00054 2.05411 A5 2.16022 -0.00040 0.00000 -0.00494 -0.00501 2.15521 A6 2.05319 0.00016 0.00000 0.00071 0.00064 2.05383 A7 2.01558 -0.00011 0.00000 -0.00346 -0.00353 2.01205 A8 2.10076 -0.00001 0.00000 -0.00187 -0.00193 2.09883 A9 2.09392 -0.00007 0.00000 -0.00219 -0.00225 2.09167 A10 2.05356 0.00014 0.00000 0.00066 0.00060 2.05416 A11 2.16022 -0.00040 0.00000 -0.00494 -0.00501 2.15521 A12 2.05317 0.00016 0.00000 0.00066 0.00059 2.05376 A13 2.09969 0.00002 0.00000 -0.00197 -0.00203 2.09766 A14 2.09308 -0.00006 0.00000 -0.00214 -0.00220 2.09088 A15 2.01497 -0.00012 0.00000 -0.00360 -0.00367 2.01130 A16 2.09985 0.00001 0.00000 -0.00182 -0.00188 2.09798 A17 2.09316 -0.00006 0.00000 -0.00219 -0.00225 2.09091 A18 2.01502 -0.00011 0.00000 -0.00351 -0.00358 2.01144 D1 -0.24868 -0.00029 0.00000 -0.01157 -0.01154 -0.26022 D2 3.09031 0.00030 0.00000 0.01011 0.01014 3.10045 D3 -2.97070 0.00023 0.00000 0.01037 0.01035 -2.96035 D4 0.36829 0.00082 0.00000 0.03205 0.03203 0.40031 D5 -3.08769 -0.00031 0.00000 -0.00887 -0.00890 -3.09659 D6 -0.37116 -0.00079 0.00000 -0.02995 -0.02993 -0.40109 D7 0.25125 0.00028 0.00000 0.01281 0.01279 0.26404 D8 2.96778 -0.00020 0.00000 -0.00826 -0.00824 2.95954 D9 -0.24870 -0.00029 0.00000 -0.01181 -0.01178 -0.26049 D10 3.09042 0.00029 0.00000 0.00985 0.00987 3.10029 D11 -2.97137 0.00024 0.00000 0.00958 0.00956 -2.96181 D12 0.36775 0.00082 0.00000 0.03124 0.03122 0.39897 D13 -3.08774 -0.00031 0.00000 -0.00916 -0.00919 -3.09693 D14 -0.37204 -0.00077 0.00000 -0.03071 -0.03070 -0.40274 D15 0.25134 0.00027 0.00000 0.01249 0.01246 0.26381 D16 2.96704 -0.00019 0.00000 -0.00906 -0.00905 2.95800 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.051195 0.001800 NO RMS Displacement 0.021901 0.001200 NO Predicted change in Energy=-2.091952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152771 1.223767 0.294016 2 1 0 1.477612 2.150679 -0.173914 3 1 0 0.946352 1.289127 1.359599 4 6 0 1.487628 -0.000240 -0.271502 5 1 0 1.854736 -0.000595 -1.298646 6 1 0 1.475304 -2.151490 -0.173261 7 1 0 0.943734 -1.289041 1.359466 8 6 0 -1.151875 1.224184 -0.294002 9 1 0 -1.476102 2.151504 0.173527 10 1 0 -0.943999 1.289151 -1.359253 11 6 0 -1.487703 0.000500 0.271458 12 1 0 -1.854896 0.000376 1.298572 13 1 0 -1.476790 -2.150658 0.173667 14 1 0 -0.945918 -1.289052 -1.359762 15 6 0 -1.150320 -1.223875 -0.293642 16 6 0 1.149481 -1.224294 0.293660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087955 0.000000 3 H 1.087359 1.837435 0.000000 4 C 1.389292 2.153155 2.148474 0.000000 5 H 2.128001 2.456669 3.091086 1.090776 0.000000 6 H 3.422679 4.302169 3.803590 2.153527 2.456992 7 H 2.737349 3.803675 2.578169 2.148693 3.091209 8 C 2.378478 2.790522 2.672297 2.909759 3.398397 9 H 2.790374 2.974078 2.831739 3.689411 4.230048 10 H 2.670958 2.830452 3.311432 2.959483 3.082213 11 C 2.910153 3.689812 2.961289 3.024467 3.692848 12 H 3.398806 4.230559 3.084088 3.692913 4.528456 13 H 4.279697 5.229798 4.371518 3.689206 4.229603 14 H 3.667933 4.371668 4.197930 2.960995 3.083427 15 C 3.411820 4.278782 3.666664 2.908013 3.396588 16 C 2.448063 3.422972 2.737659 1.389985 2.128441 6 7 8 9 10 6 H 0.000000 7 H 1.837290 0.000000 8 C 4.279231 3.666310 0.000000 9 H 5.229418 4.370286 1.087947 0.000000 10 H 4.370081 4.195478 1.087286 1.837444 0.000000 11 C 3.688935 2.959486 1.389219 2.153263 2.148360 12 H 4.229308 3.081985 2.127966 2.456942 3.091069 13 H 2.972409 2.829741 3.422549 4.302161 3.803418 14 H 2.830883 3.311341 2.737630 3.803879 2.578203 15 C 2.787267 2.668721 2.448060 3.423093 2.737406 16 C 1.088056 1.087413 3.411251 4.278333 3.664994 11 12 13 14 15 11 C 0.000000 12 H 1.090777 0.000000 13 H 2.153407 2.456689 0.000000 14 H 2.148803 3.091214 1.837279 0.000000 15 C 1.390058 2.128466 1.088065 1.087492 0.000000 16 C 2.907809 3.396461 2.787445 2.669962 2.373607 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164285 -1.223170 -0.247419 2 1 0 1.470516 -2.149926 0.233195 3 1 0 1.000920 -1.288614 -1.320442 4 6 0 1.475507 0.000996 0.331107 5 1 0 1.801011 0.001516 1.372183 6 1 0 1.466051 2.152240 0.232448 7 1 0 0.996989 1.289552 -1.320415 8 6 0 -1.162143 -1.224769 0.247440 9 1 0 -1.466835 -2.152244 -0.232750 10 1 0 -0.997242 -1.289651 1.320188 11 6 0 -1.475580 -0.001244 -0.331069 12 1 0 -1.801171 -0.001286 -1.372120 13 1 0 -1.469702 2.149916 -0.232919 14 1 0 -1.000490 1.288550 1.320619 15 6 0 -1.161818 1.223291 0.247142 16 6 0 1.159741 1.224889 -0.247197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382782 3.3047391 2.1634907 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 221.9068965334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.548550025 A.U. after 11 cycles Convg = 0.4624D-08 -V/T = 2.0107 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 -0.006971163 0.000638389 -0.002100539 2 1 -0.001780792 -0.000565559 -0.000067201 3 1 -0.001030506 0.000073394 -0.001186413 4 6 0.002263471 0.000074781 0.000283639 5 1 -0.000052530 0.000003689 -0.000023214 6 1 -0.001833406 0.000612903 -0.000058653 7 1 -0.000956557 -0.000075175 -0.001192176 8 6 0.007032937 0.000686780 0.002119166 9 1 0.001767275 -0.000574004 0.000071285 10 1 0.000976719 0.000082052 0.001133171 11 6 -0.002250794 0.000020991 -0.000273149 12 1 0.000052245 0.000010296 0.000022978 13 1 0.001845848 0.000604003 0.000053427 14 1 0.001011160 -0.000067245 0.001250128 15 6 0.007340329 -0.000742897 0.002100041 16 6 -0.007414237 -0.000782399 -0.002132490 ------------------------------------------------------------------- Cartesian Forces: Max 0.007414237 RMS 0.002333149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002235418 RMS 0.000884622 Search for a saddle point. Step number 64 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 62 63 64 Eigenvalues --- -0.00436 0.00180 0.01661 0.01926 0.02241 Eigenvalues --- 0.02249 0.02309 0.02334 0.02510 0.02612 Eigenvalues --- 0.02639 0.03275 0.03458 0.04108 0.07530 Eigenvalues --- 0.11880 0.14985 0.15538 0.15804 0.15842 Eigenvalues --- 0.15881 0.16007 0.16026 0.16112 0.16589 Eigenvalues --- 0.18879 0.20904 0.22946 0.33597 0.33951 Eigenvalues --- 0.34324 0.35335 0.36466 0.36500 0.36678 Eigenvalues --- 0.36978 0.38044 0.41183 0.44849 0.47136 Eigenvalues --- 0.47552 0.486831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R4 R21 R7 1 0.37447 0.33255 -0.32057 0.31921 -0.31024 R8 R5 R13 R6 R23 1 -0.30550 -0.30072 0.26593 -0.26586 0.24029 RFO step: Lambda0=7.676513436D-06 Lambda=-5.82536832D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.02163249 RMS(Int)= 0.00011412 Iteration 2 RMS(Cart)= 0.00012396 RMS(Int)= 0.00004622 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00003 0.00000 0.00044 0.00042 2.05636 R2 2.05481 -0.00002 0.00000 0.00001 0.00001 2.05482 R3 2.62538 0.00033 0.00000 0.00254 0.00254 2.62792 R4 4.49467 -0.00211 0.00000 -0.10832 -0.10838 4.38629 R5 5.27304 -0.00183 0.00000 -0.09409 -0.09407 5.17898 R6 5.04738 -0.00200 0.00000 -0.09254 -0.09253 4.95485 R7 5.27332 -0.00187 0.00000 -0.09442 -0.09439 5.17893 R8 5.04991 -0.00205 0.00000 -0.09321 -0.09320 4.95671 R9 2.06127 0.00000 0.00000 -0.00001 -0.00001 2.06126 R10 2.62669 0.00044 0.00000 0.00170 0.00170 2.62839 R11 5.26717 -0.00195 0.00000 -0.08342 -0.08340 5.18377 R12 2.05613 0.00002 0.00000 0.00034 0.00033 2.05646 R13 5.04315 -0.00202 0.00000 -0.08196 -0.08196 4.96120 R14 2.05491 -0.00005 0.00000 -0.00019 -0.00020 2.05472 R15 2.05592 0.00001 0.00000 0.00038 0.00036 2.05629 R16 2.05467 0.00000 0.00000 -0.00004 -0.00004 2.05463 R17 2.62524 0.00037 0.00000 0.00252 0.00252 2.62776 R18 2.06127 0.00000 0.00000 -0.00001 -0.00001 2.06126 R19 2.62683 0.00041 0.00000 0.00174 0.00174 2.62857 R20 2.05615 0.00004 0.00000 0.00040 0.00039 2.05653 R21 5.26751 -0.00198 0.00000 -0.08382 -0.08381 5.18370 R22 2.05506 -0.00008 0.00000 -0.00017 -0.00017 2.05489 R23 5.04550 -0.00206 0.00000 -0.08208 -0.08207 4.96342 R24 4.48547 -0.00224 0.00000 -0.09682 -0.09687 4.38860 A1 2.01192 -0.00011 0.00000 -0.00398 -0.00407 2.00785 A2 2.09853 0.00001 0.00000 -0.00225 -0.00232 2.09621 A3 2.09165 -0.00007 0.00000 -0.00256 -0.00263 2.08901 A4 2.05411 0.00016 0.00000 0.00059 0.00050 2.05461 A5 2.15521 -0.00045 0.00000 -0.00595 -0.00604 2.14917 A6 2.05383 0.00017 0.00000 0.00085 0.00076 2.05459 A7 2.01205 -0.00011 0.00000 -0.00404 -0.00413 2.00792 A8 2.09883 -0.00001 0.00000 -0.00218 -0.00225 2.09658 A9 2.09167 -0.00006 0.00000 -0.00268 -0.00276 2.08891 A10 2.05416 0.00016 0.00000 0.00066 0.00058 2.05473 A11 2.15521 -0.00045 0.00000 -0.00592 -0.00601 2.14920 A12 2.05376 0.00017 0.00000 0.00079 0.00070 2.05447 A13 2.09766 -0.00001 0.00000 -0.00198 -0.00203 2.09562 A14 2.09088 -0.00008 0.00000 -0.00221 -0.00227 2.08861 A15 2.01130 -0.00011 0.00000 -0.00376 -0.00383 2.00746 A16 2.09798 -0.00002 0.00000 -0.00192 -0.00198 2.09600 A17 2.09091 -0.00008 0.00000 -0.00238 -0.00244 2.08847 A18 2.01144 -0.00011 0.00000 -0.00383 -0.00390 2.00754 D1 -0.26022 -0.00027 0.00000 -0.01357 -0.01354 -0.27376 D2 3.10045 0.00033 0.00000 0.01061 0.01064 3.11108 D3 -2.96035 0.00020 0.00000 0.01008 0.01006 -2.95029 D4 0.40031 0.00080 0.00000 0.03426 0.03423 0.43455 D5 -3.09659 -0.00030 0.00000 -0.01264 -0.01267 -3.10926 D6 -0.40109 -0.00085 0.00000 -0.03430 -0.03428 -0.43538 D7 0.26404 0.00030 0.00000 0.01157 0.01154 0.27558 D8 2.95954 -0.00025 0.00000 -0.01009 -0.01008 2.94946 D9 -0.26049 -0.00026 0.00000 -0.01378 -0.01375 -0.27424 D10 3.10029 0.00034 0.00000 0.01017 0.01020 3.11050 D11 -2.96181 0.00022 0.00000 0.01024 0.01021 -2.95160 D12 0.39897 0.00082 0.00000 0.03419 0.03417 0.43313 D13 -3.09693 -0.00028 0.00000 -0.01267 -0.01270 -3.10963 D14 -0.40274 -0.00082 0.00000 -0.03380 -0.03378 -0.43652 D15 0.26381 0.00031 0.00000 0.01129 0.01126 0.27507 D16 2.95800 -0.00022 0.00000 -0.00984 -0.00982 2.94818 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.051843 0.001800 NO RMS Displacement 0.021656 0.001200 NO Predicted change in Energy=-1.914319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.125337 1.222690 0.285504 2 1 0 1.452299 2.150492 -0.179697 3 1 0 0.923604 1.288690 1.351949 4 6 0 1.478006 -0.000412 -0.274425 5 1 0 1.849189 -0.000715 -1.300096 6 1 0 1.453121 -2.151380 -0.177838 7 1 0 0.924014 -1.288390 1.352778 8 6 0 -1.124469 1.223233 -0.285466 9 1 0 -1.450904 2.151428 0.179227 10 1 0 -0.921673 1.288736 -1.351640 11 6 0 -1.477895 0.000447 0.274465 12 1 0 -1.848965 0.000262 1.300178 13 1 0 -1.454537 -2.150449 0.178308 14 1 0 -0.926204 -1.288377 -1.353172 15 6 0 -1.125802 -1.222847 -0.286257 16 6 0 1.124894 -1.223365 0.286166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088179 0.000000 3 H 1.087362 1.835255 0.000000 4 C 1.390638 2.153142 2.148078 0.000000 5 H 2.129509 2.457745 3.090731 1.090769 0.000000 6 H 3.421473 4.301873 3.801936 2.153280 2.457986 7 H 2.735896 3.801773 2.577080 2.147926 3.090598 8 C 2.321127 2.740571 2.622978 2.875813 3.371967 9 H 2.740596 2.925306 2.785297 3.662612 4.208412 10 H 2.621994 2.784208 3.273292 2.929292 3.056635 11 C 2.875902 3.662648 2.930484 3.006432 3.680860 12 H 3.371997 4.208546 3.057755 3.680776 4.520815 13 H 4.247976 5.203456 4.342886 3.664346 4.209708 14 H 3.633116 4.342827 4.169021 2.933049 3.060016 15 C 3.372711 4.247043 3.632024 2.876508 3.372246 16 C 2.446054 3.421568 2.736207 1.390886 2.129719 6 7 8 9 10 6 H 0.000000 7 H 1.835072 0.000000 8 C 4.247772 3.631580 0.000000 9 H 5.203366 4.341637 1.088139 0.000000 10 H 4.341872 4.166776 1.087265 1.835178 0.000000 11 C 3.664123 2.931387 1.390553 2.153257 2.147857 12 H 4.209260 3.058236 2.129512 2.458150 3.090660 13 H 2.929388 2.789270 3.421368 4.301879 3.801668 14 H 2.790586 3.278029 2.736327 3.802080 2.577118 15 C 2.743132 2.625353 2.446080 3.421710 2.735829 16 C 1.088231 1.087309 3.372274 4.246810 3.630633 11 12 13 14 15 11 C 0.000000 12 H 1.090770 0.000000 13 H 2.153171 2.457584 0.000000 14 H 2.148170 3.090686 1.835139 0.000000 15 C 1.390981 2.129726 1.088271 1.087401 0.000000 16 C 2.876172 3.371842 2.743097 2.626530 2.322348 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134434 1.222319 0.248815 2 1 0 1.446455 2.150003 -0.226766 3 1 0 0.967439 1.288396 1.321244 4 6 0 1.468313 -0.000910 -0.322244 5 1 0 1.806015 -0.001350 -1.359421 6 1 0 1.445815 -2.151869 -0.224865 7 1 0 0.966965 -1.288684 1.322102 8 6 0 -1.132716 1.223656 -0.248842 9 1 0 -1.443571 2.151969 0.226185 10 1 0 -0.964604 1.289082 -1.321037 11 6 0 -1.468217 0.000999 0.322284 12 1 0 -1.805805 0.000949 1.359499 13 1 0 -1.448752 -2.149906 0.225456 14 1 0 -0.970094 -1.288029 -1.322378 15 6 0 -1.134939 -1.222423 -0.249549 16 6 0 1.133148 -1.223735 0.249532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495903 3.3994129 2.2032941 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0714377512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550452220 A.U. after 14 cycles Convg = 0.4958D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006748847 0.000817787 -0.001771893 2 1 -0.001584033 -0.000556177 -0.000021956 3 1 -0.000699729 0.000081768 -0.001049493 4 6 0.002168368 -0.000128859 0.000211005 5 1 -0.000051534 -0.000002136 -0.000015816 6 1 -0.001657510 0.000578718 -0.000051541 7 1 -0.000801223 -0.000095289 -0.001016213 8 6 0.006811919 0.000834672 0.001783825 9 1 0.001574507 -0.000548306 0.000048025 10 1 0.000662264 0.000094836 0.000977560 11 6 -0.002183241 -0.000216825 -0.000225168 12 1 0.000052401 0.000008563 0.000015504 13 1 0.001670182 0.000587711 0.000027627 14 1 0.000842189 -0.000078713 0.001083151 15 6 0.006588854 -0.000671215 0.001931417 16 6 -0.006644568 -0.000706536 -0.001926035 ------------------------------------------------------------------- Cartesian Forces: Max 0.006811919 RMS 0.002158401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002071967 RMS 0.000805832 Search for a saddle point. Step number 65 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 63 64 65 Eigenvalues --- -0.00435 0.00203 0.01719 0.01854 0.02241 Eigenvalues --- 0.02251 0.02319 0.02415 0.02527 0.02651 Eigenvalues --- 0.02674 0.03231 0.03494 0.04151 0.07507 Eigenvalues --- 0.11843 0.14825 0.15457 0.15759 0.15805 Eigenvalues --- 0.15864 0.16008 0.16018 0.16113 0.16564 Eigenvalues --- 0.18732 0.20907 0.22924 0.33605 0.33858 Eigenvalues --- 0.34290 0.35292 0.36464 0.36500 0.36678 Eigenvalues --- 0.36981 0.38042 0.41185 0.44840 0.47132 Eigenvalues --- 0.47556 0.486801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R7 R5 1 0.36599 -0.33001 0.32321 -0.32175 -0.31168 R21 R8 R6 R13 R23 1 0.30926 -0.29911 -0.27870 0.25319 0.24780 RFO step: Lambda0=1.513369000D-06 Lambda=-5.12198961D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02134438 RMS(Int)= 0.00012248 Iteration 2 RMS(Cart)= 0.00012965 RMS(Int)= 0.00005706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05636 0.00004 0.00000 0.00041 0.00040 2.05676 R2 2.05482 -0.00010 0.00000 -0.00006 -0.00006 2.05475 R3 2.62792 0.00055 0.00000 0.00265 0.00265 2.63057 R4 4.38629 -0.00207 0.00000 -0.10170 -0.10176 4.28454 R5 5.17898 -0.00175 0.00000 -0.08688 -0.08686 5.09212 R6 4.95485 -0.00166 0.00000 -0.07989 -0.07988 4.87497 R7 5.17893 -0.00177 0.00000 -0.08670 -0.08668 5.09225 R8 4.95671 -0.00169 0.00000 -0.07886 -0.07885 4.87786 R9 2.06126 -0.00001 0.00000 0.00001 0.00001 2.06127 R10 2.62839 0.00040 0.00000 0.00264 0.00264 2.63103 R11 5.18377 -0.00177 0.00000 -0.09284 -0.09282 5.09095 R12 2.05646 0.00001 0.00000 0.00034 0.00033 2.05678 R13 4.96120 -0.00176 0.00000 -0.08879 -0.08878 4.87242 R14 2.05472 -0.00001 0.00000 0.00005 0.00004 2.05476 R15 2.05629 0.00005 0.00000 0.00037 0.00036 2.05664 R16 2.05463 -0.00005 0.00000 -0.00009 -0.00010 2.05454 R17 2.62776 0.00059 0.00000 0.00255 0.00255 2.63031 R18 2.06126 -0.00001 0.00000 0.00001 0.00001 2.06126 R19 2.62857 0.00034 0.00000 0.00266 0.00266 2.63123 R20 2.05653 0.00000 0.00000 0.00038 0.00037 2.05690 R21 5.18370 -0.00179 0.00000 -0.09255 -0.09252 5.09118 R22 2.05489 -0.00005 0.00000 0.00013 0.00012 2.05501 R23 4.96342 -0.00181 0.00000 -0.08880 -0.08879 4.87464 R24 4.38860 -0.00202 0.00000 -0.10746 -0.10753 4.28107 A1 2.00785 -0.00010 0.00000 -0.00458 -0.00469 2.00316 A2 2.09621 -0.00005 0.00000 -0.00291 -0.00300 2.09321 A3 2.08901 -0.00008 0.00000 -0.00288 -0.00298 2.08604 A4 2.05461 0.00013 0.00000 0.00041 0.00032 2.05492 A5 2.14917 -0.00038 0.00000 -0.00618 -0.00628 2.14289 A6 2.05459 0.00013 0.00000 0.00050 0.00040 2.05499 A7 2.00792 -0.00010 0.00000 -0.00459 -0.00470 2.00322 A8 2.09658 -0.00007 0.00000 -0.00277 -0.00286 2.09372 A9 2.08891 -0.00007 0.00000 -0.00304 -0.00313 2.08578 A10 2.05473 0.00013 0.00000 0.00050 0.00040 2.05513 A11 2.14920 -0.00039 0.00000 -0.00625 -0.00636 2.14284 A12 2.05447 0.00014 0.00000 0.00039 0.00030 2.05476 A13 2.09562 -0.00002 0.00000 -0.00273 -0.00281 2.09281 A14 2.08861 -0.00007 0.00000 -0.00284 -0.00293 2.08568 A15 2.00746 -0.00011 0.00000 -0.00452 -0.00462 2.00284 A16 2.09600 -0.00004 0.00000 -0.00256 -0.00264 2.09336 A17 2.08847 -0.00005 0.00000 -0.00289 -0.00297 2.08550 A18 2.00754 -0.00010 0.00000 -0.00453 -0.00463 2.00291 D1 -0.27376 -0.00034 0.00000 -0.01433 -0.01429 -0.28804 D2 3.11108 0.00021 0.00000 0.01096 0.01099 3.12207 D3 -2.95029 0.00026 0.00000 0.01207 0.01204 -2.93825 D4 0.43455 0.00081 0.00000 0.03735 0.03732 0.47187 D5 -3.10926 -0.00027 0.00000 -0.01034 -0.01037 -3.11963 D6 -0.43538 -0.00078 0.00000 -0.03559 -0.03555 -0.47093 D7 0.27558 0.00027 0.00000 0.01496 0.01492 0.29050 D8 2.94946 -0.00023 0.00000 -0.01029 -0.01027 2.93920 D9 -0.27424 -0.00032 0.00000 -0.01470 -0.01466 -0.28890 D10 3.11050 0.00023 0.00000 0.01105 0.01108 3.12158 D11 -2.95160 0.00028 0.00000 0.01179 0.01176 -2.93984 D12 0.43313 0.00083 0.00000 0.03754 0.03751 0.47064 D13 -3.10963 -0.00026 0.00000 -0.01096 -0.01100 -3.12063 D14 -0.43652 -0.00077 0.00000 -0.03644 -0.03641 -0.47293 D15 0.27507 0.00029 0.00000 0.01477 0.01473 0.28980 D16 2.94818 -0.00022 0.00000 -0.01071 -0.01068 2.93750 Item Value Threshold Converged? Maximum Force 0.002072 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.051597 0.001800 NO RMS Displacement 0.021368 0.001200 NO Predicted change in Energy=-1.724042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099378 1.221940 0.278925 2 1 0 1.429793 2.150257 -0.183299 3 1 0 0.905794 1.288390 1.346817 4 6 0 1.467630 -0.000135 -0.276677 5 1 0 1.841462 0.000093 -1.301392 6 1 0 1.428518 -2.150840 -0.183688 7 1 0 0.903175 -1.288759 1.345687 8 6 0 -1.098265 1.222225 -0.278679 9 1 0 -1.428188 2.151027 0.182772 10 1 0 -0.903019 1.288067 -1.346189 11 6 0 -1.467866 0.000548 0.276559 12 1 0 -1.841942 0.000750 1.301184 13 1 0 -1.430075 -2.150024 0.184236 14 1 0 -0.905404 -1.289050 -1.346141 15 6 0 -1.098567 -1.222052 -0.278069 16 6 0 1.097590 -1.222395 0.277937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088392 0.000000 3 H 1.087329 1.832661 0.000000 4 C 1.392038 2.152750 2.147485 0.000000 5 H 2.130962 2.458212 3.090015 1.090775 0.000000 6 H 3.420233 4.301097 3.800524 2.153070 2.458923 7 H 2.734975 3.800257 2.577150 2.147377 3.090073 8 C 2.267280 2.694702 2.581253 2.842179 3.343881 9 H 2.694632 2.881331 2.747111 3.636531 4.185675 10 H 2.579722 2.745487 3.244085 2.902291 3.032006 11 C 2.842983 3.637190 2.904867 2.987174 3.666277 12 H 3.344799 4.186684 3.034823 3.666458 4.510085 13 H 4.216307 5.177484 4.316314 3.637466 4.187248 14 H 3.600703 4.316732 4.144352 2.904539 3.034660 15 C 3.333812 4.215928 3.600005 2.842262 3.344338 16 C 2.444336 3.420216 2.735567 1.392281 2.131221 6 7 8 9 10 6 H 0.000000 7 H 1.832528 0.000000 8 C 4.215592 3.598523 0.000000 9 H 5.176980 4.315062 1.088329 0.000000 10 H 4.314343 4.141083 1.087214 1.832546 0.000000 11 C 3.637216 2.902961 1.391902 2.152889 2.147107 12 H 4.186895 3.033230 2.130968 2.458807 3.089878 13 H 2.882172 2.744960 3.420008 4.301052 3.800060 14 H 2.746119 3.242977 2.735539 3.800659 2.577117 15 C 2.694014 2.578373 2.444277 3.420334 2.734925 16 C 1.088403 1.087332 3.332831 4.215281 3.597588 11 12 13 14 15 11 C 0.000000 12 H 1.090774 0.000000 13 H 2.152885 2.458259 0.000000 14 H 2.147693 3.090149 1.832651 0.000000 15 C 1.392388 2.131171 1.088465 1.087465 0.000000 16 C 2.842034 3.344243 2.694135 2.579546 2.265447 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107623 -1.220515 -0.251143 2 1 0 1.427526 -2.148384 0.219301 3 1 0 0.940998 -1.287258 -1.323554 4 6 0 1.460230 0.002059 0.313440 5 1 0 1.808214 0.002356 1.347218 6 1 0 1.420687 2.152708 0.219338 7 1 0 0.935025 1.289884 -1.322682 8 6 0 -1.103326 -1.223617 0.251105 9 1 0 -1.420360 -2.152864 -0.218415 10 1 0 -0.934861 -1.289162 1.323186 11 6 0 -1.460447 -0.002442 -0.313329 12 1 0 -1.808677 -0.003170 -1.347023 13 1 0 -1.427762 2.148182 -0.220245 14 1 0 -0.940571 1.287950 1.322888 15 6 0 -1.106769 1.220658 0.250307 16 6 0 1.102654 1.223816 -0.250382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603514 3.4998924 2.2445328 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2756411087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.552165319 A.U. after 14 cycles Convg = 0.7794D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005995797 0.000695803 -0.001634234 2 1 -0.001421627 -0.000510578 -0.000013228 3 1 -0.000587376 0.000091575 -0.000878104 4 6 0.002287184 0.000044736 0.000164739 5 1 -0.000047146 -0.000007085 -0.000001586 6 1 -0.001451336 0.000525398 -0.000046465 7 1 -0.000479995 -0.000103915 -0.000853141 8 6 0.006054280 0.000775956 0.001605678 9 1 0.001398718 -0.000493843 0.000048428 10 1 0.000535135 0.000117224 0.000792662 11 6 -0.002251038 -0.000074692 -0.000124252 12 1 0.000044571 0.000012045 0.000002559 13 1 0.001469748 0.000537593 0.000006642 14 1 0.000528292 -0.000085986 0.000950966 15 6 0.006166471 -0.000748650 0.001522824 16 6 -0.006250083 -0.000775584 -0.001543488 ------------------------------------------------------------------- Cartesian Forces: Max 0.006250083 RMS 0.001967313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001832573 RMS 0.000723588 Search for a saddle point. Step number 66 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 64 65 66 Eigenvalues --- -0.00434 0.00225 0.01765 0.01827 0.02241 Eigenvalues --- 0.02253 0.02329 0.02447 0.02543 0.02699 Eigenvalues --- 0.02722 0.03202 0.03549 0.04162 0.07483 Eigenvalues --- 0.11806 0.14655 0.15364 0.15707 0.15761 Eigenvalues --- 0.15845 0.16007 0.16009 0.16113 0.16536 Eigenvalues --- 0.18597 0.20909 0.22905 0.33609 0.33740 Eigenvalues --- 0.34254 0.35244 0.36462 0.36500 0.36677 Eigenvalues --- 0.36981 0.38041 0.41187 0.44828 0.47124 Eigenvalues --- 0.47560 0.486781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R11 R7 R21 1 0.36941 -0.32707 0.32667 -0.31860 0.31290 R5 R8 R6 R13 R23 1 -0.30879 -0.29867 -0.27450 0.25780 0.24812 RFO step: Lambda0=8.869446558D-08 Lambda=-4.37260734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.02095580 RMS(Int)= 0.00014675 Iteration 2 RMS(Cart)= 0.00015931 RMS(Int)= 0.00006920 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00002 0.00000 0.00044 0.00043 2.05719 R2 2.05475 -0.00002 0.00000 0.00022 0.00022 2.05497 R3 2.63057 0.00051 0.00000 0.00321 0.00321 2.63378 R4 4.28454 -0.00177 0.00000 -0.10448 -0.10454 4.18000 R5 5.09212 -0.00150 0.00000 -0.08967 -0.08965 5.00247 R6 4.87497 -0.00145 0.00000 -0.08166 -0.08165 4.79331 R7 5.09225 -0.00156 0.00000 -0.08975 -0.08973 5.00252 R8 4.87786 -0.00152 0.00000 -0.08305 -0.08304 4.79482 R9 2.06127 -0.00002 0.00000 0.00001 0.00001 2.06127 R10 2.63103 0.00057 0.00000 0.00312 0.00312 2.63415 R11 5.09095 -0.00160 0.00000 -0.09044 -0.09042 5.00053 R12 2.05678 0.00003 0.00000 0.00040 0.00039 2.05717 R13 4.87242 -0.00142 0.00000 -0.08005 -0.08004 4.79238 R14 2.05476 -0.00006 0.00000 -0.00007 -0.00007 2.05469 R15 2.05664 0.00002 0.00000 0.00041 0.00039 2.05704 R16 2.05454 0.00002 0.00000 0.00015 0.00015 2.05469 R17 2.63031 0.00061 0.00000 0.00329 0.00329 2.63360 R18 2.06126 -0.00001 0.00000 0.00002 0.00002 2.06128 R19 2.63123 0.00053 0.00000 0.00324 0.00324 2.63447 R20 2.05690 0.00002 0.00000 0.00045 0.00044 2.05734 R21 5.09118 -0.00164 0.00000 -0.09057 -0.09054 5.00063 R22 2.05501 -0.00013 0.00000 -0.00010 -0.00011 2.05490 R23 4.87464 -0.00146 0.00000 -0.08004 -0.08003 4.79461 R24 4.28107 -0.00183 0.00000 -0.10493 -0.10499 4.17609 A1 2.00316 -0.00010 0.00000 -0.00507 -0.00519 1.99797 A2 2.09321 -0.00004 0.00000 -0.00325 -0.00335 2.08986 A3 2.08604 -0.00009 0.00000 -0.00330 -0.00340 2.08263 A4 2.05492 0.00016 0.00000 0.00031 0.00018 2.05510 A5 2.14289 -0.00045 0.00000 -0.00735 -0.00748 2.13541 A6 2.05499 0.00015 0.00000 0.00039 0.00027 2.05526 A7 2.00322 -0.00010 0.00000 -0.00516 -0.00528 1.99794 A8 2.09372 -0.00007 0.00000 -0.00319 -0.00328 2.09044 A9 2.08578 -0.00005 0.00000 -0.00334 -0.00344 2.08233 A10 2.05513 0.00014 0.00000 0.00039 0.00028 2.05540 A11 2.14284 -0.00044 0.00000 -0.00719 -0.00732 2.13552 A12 2.05476 0.00016 0.00000 0.00033 0.00021 2.05497 A13 2.09281 -0.00005 0.00000 -0.00338 -0.00348 2.08934 A14 2.08568 -0.00009 0.00000 -0.00334 -0.00345 2.08223 A15 2.00284 -0.00010 0.00000 -0.00517 -0.00530 1.99755 A16 2.09336 -0.00008 0.00000 -0.00335 -0.00346 2.08990 A17 2.08550 -0.00007 0.00000 -0.00361 -0.00373 2.08177 A18 2.00291 -0.00009 0.00000 -0.00526 -0.00539 1.99752 D1 -0.28804 -0.00032 0.00000 -0.01565 -0.01561 -0.30365 D2 3.12207 0.00025 0.00000 0.01301 0.01304 3.13512 D3 -2.93825 0.00024 0.00000 0.01219 0.01216 -2.92609 D4 0.47187 0.00081 0.00000 0.04085 0.04082 0.51268 D5 -3.11963 -0.00026 0.00000 -0.01226 -0.01229 -3.13192 D6 -0.47093 -0.00084 0.00000 -0.04144 -0.04140 -0.51233 D7 0.29050 0.00031 0.00000 0.01642 0.01637 0.30688 D8 2.93920 -0.00027 0.00000 -0.01277 -0.01273 2.92646 D9 -0.28890 -0.00027 0.00000 -0.01561 -0.01557 -0.30447 D10 3.12158 0.00028 0.00000 0.01228 0.01232 3.13390 D11 -2.93984 0.00026 0.00000 0.01246 0.01243 -2.92741 D12 0.47064 0.00081 0.00000 0.04035 0.04031 0.51095 D13 -3.12063 -0.00022 0.00000 -0.01182 -0.01186 -3.13249 D14 -0.47293 -0.00080 0.00000 -0.04015 -0.04011 -0.51304 D15 0.28980 0.00034 0.00000 0.01606 0.01601 0.30581 D16 2.93750 -0.00024 0.00000 -0.01227 -0.01224 2.92525 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.051200 0.001800 NO RMS Displacement 0.020982 0.001200 NO Predicted change in Energy=-1.513501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072855 1.220969 0.270805 2 1 0 1.406086 2.149423 -0.189648 3 1 0 0.887453 1.289578 1.340130 4 6 0 1.459163 -0.000525 -0.278035 5 1 0 1.835672 -0.000942 -1.301773 6 1 0 1.404408 -2.150516 -0.187164 7 1 0 0.884883 -1.288254 1.340471 8 6 0 -1.071813 1.221400 -0.270638 9 1 0 -1.404491 2.150322 0.189081 10 1 0 -0.885581 1.289343 -1.339707 11 6 0 -1.458851 0.000235 0.278169 12 1 0 -1.835095 -0.000314 1.302008 13 1 0 -1.406108 -2.149707 0.187715 14 1 0 -0.887366 -1.288666 -1.341098 15 6 0 -1.071695 -1.221003 -0.271565 16 6 0 1.070496 -1.221298 0.271231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088617 0.000000 3 H 1.087445 1.829900 0.000000 4 C 1.393738 2.152418 2.147016 0.000000 5 H 2.132595 2.458747 3.089371 1.090779 0.000000 6 H 3.418563 4.299940 3.799225 2.152607 2.459473 7 H 2.734176 3.798755 2.577833 2.146533 3.089114 8 C 2.211959 2.647220 2.537311 2.810515 3.318257 9 H 2.647191 2.835980 2.705328 3.611766 4.165242 10 H 2.536512 2.704462 3.213281 2.879015 3.011892 11 C 2.810655 3.611888 2.880158 2.970550 3.653780 12 H 3.318295 4.165533 3.012895 3.653583 4.500467 13 H 4.184928 5.151055 4.291523 3.611881 4.164722 14 H 3.569169 4.290247 4.121445 2.880209 3.012427 15 C 3.294918 4.184003 3.569151 2.809778 3.317026 16 C 2.442268 3.418595 2.735059 1.393931 2.132863 6 7 8 9 10 6 H 0.000000 7 H 1.829500 0.000000 8 C 4.184310 3.566889 0.000000 9 H 5.150600 4.288442 1.088537 0.000000 10 H 4.290109 4.118483 1.087293 1.829684 0.000000 11 C 3.611166 2.877808 1.393640 2.152618 2.146616 12 H 4.163577 3.009742 2.132698 2.459525 3.089247 13 H 2.835408 2.705474 3.418509 4.300030 3.798820 14 H 2.706765 3.214292 2.735020 3.799408 2.578010 15 C 2.646168 2.536017 2.442403 3.418885 2.734484 16 C 1.088609 1.087294 3.293916 4.183316 3.567167 11 12 13 14 15 11 C 0.000000 12 H 1.090782 0.000000 13 H 2.152490 2.458774 0.000000 14 H 2.147065 3.089344 1.829687 0.000000 15 C 1.394101 2.132836 1.088698 1.087408 0.000000 16 C 2.808877 3.315985 2.646222 2.537197 2.209890 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079281 1.219406 0.251681 2 1 0 1.405704 2.147330 -0.214679 3 1 0 0.912919 1.288363 1.324111 4 6 0 1.453999 -0.002701 -0.303790 5 1 0 1.812345 -0.003750 -1.334026 6 1 0 1.397649 -2.152602 -0.211764 7 1 0 0.906507 -1.289462 1.324738 8 6 0 -1.074623 1.223005 -0.251753 9 1 0 -1.397733 2.152454 0.213690 10 1 0 -0.907224 1.290598 -1.323954 11 6 0 -1.453719 0.002457 0.303927 12 1 0 -1.811799 0.002539 1.334259 13 1 0 -1.405794 -2.147568 0.212756 14 1 0 -0.912882 -1.287405 -1.325072 15 6 0 -1.078169 -1.219395 -0.252453 16 6 0 1.073283 -1.222855 0.252378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4720884 3.6015416 2.2853352 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4769635004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.553669408 A.U. after 14 cycles Convg = 0.8859D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005301583 0.000728378 -0.001214749 2 1 -0.001186955 -0.000457351 0.000024908 3 1 -0.000330571 0.000100254 -0.000754797 4 6 0.002143848 0.000164374 -0.000005867 5 1 -0.000041045 -0.000008533 0.000013833 6 1 -0.001213648 0.000456918 -0.000026930 7 1 -0.000324222 -0.000131035 -0.000626811 8 6 0.005367380 0.000727062 0.001230080 9 1 0.001169794 -0.000437033 0.000031981 10 1 0.000305919 0.000120154 0.000643795 11 6 -0.002190456 0.000015730 -0.000058990 12 1 0.000045363 0.000014939 -0.000016392 13 1 0.001240220 0.000488034 -0.000023038 14 1 0.000354270 -0.000096469 0.000712052 15 6 0.005511300 -0.000793024 0.001338572 16 6 -0.005549615 -0.000892397 -0.001267647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005549615 RMS 0.001740429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001632566 RMS 0.000634553 Search for a saddle point. Step number 67 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 65 66 67 Eigenvalues --- -0.00433 0.00250 0.01755 0.01856 0.02241 Eigenvalues --- 0.02255 0.02341 0.02460 0.02558 0.02766 Eigenvalues --- 0.02776 0.03201 0.03610 0.04170 0.07475 Eigenvalues --- 0.11769 0.14463 0.15255 0.15641 0.15707 Eigenvalues --- 0.15824 0.15996 0.16008 0.16112 0.16517 Eigenvalues --- 0.18469 0.20910 0.22885 0.33612 0.33624 Eigenvalues --- 0.34220 0.35195 0.36460 0.36500 0.36676 Eigenvalues --- 0.36980 0.38041 0.41189 0.44821 0.47115 Eigenvalues --- 0.47573 0.486771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R11 R21 R4 R7 1 0.37825 0.33486 0.32118 -0.31806 -0.31024 R5 R8 R13 R6 R23 1 -0.30068 -0.29414 0.26677 -0.26597 0.25388 RFO step: Lambda0=8.003527696D-06 Lambda=-3.54912084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02063433 RMS(Int)= 0.00017025 Iteration 2 RMS(Cart)= 0.00018208 RMS(Int)= 0.00008233 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05719 0.00002 0.00000 0.00054 0.00052 2.05771 R2 2.05497 -0.00012 0.00000 0.00003 0.00002 2.05500 R3 2.63378 0.00060 0.00000 0.00454 0.00454 2.63832 R4 4.18000 -0.00157 0.00000 -0.11298 -0.11306 4.06694 R5 5.00247 -0.00133 0.00000 -0.09761 -0.09758 4.90488 R6 4.79331 -0.00112 0.00000 -0.08388 -0.08387 4.70944 R7 5.00252 -0.00137 0.00000 -0.09801 -0.09798 4.90454 R8 4.79482 -0.00113 0.00000 -0.08439 -0.08438 4.71044 R9 2.06127 -0.00002 0.00000 0.00002 0.00002 2.06130 R10 2.63415 0.00080 0.00000 0.00371 0.00371 2.63785 R11 5.00053 -0.00136 0.00000 -0.08184 -0.08182 4.91871 R12 2.05717 0.00003 0.00000 0.00046 0.00045 2.05762 R13 4.79238 -0.00115 0.00000 -0.07077 -0.07077 4.72161 R14 2.05469 0.00001 0.00000 0.00027 0.00026 2.05495 R15 2.05704 0.00005 0.00000 0.00049 0.00048 2.05751 R16 2.05469 -0.00002 0.00000 0.00018 0.00018 2.05486 R17 2.63360 0.00063 0.00000 0.00440 0.00440 2.63800 R18 2.06128 -0.00003 0.00000 0.00001 0.00001 2.06129 R19 2.63447 0.00066 0.00000 0.00350 0.00350 2.63797 R20 2.05734 0.00001 0.00000 0.00046 0.00046 2.05780 R21 5.00063 -0.00143 0.00000 -0.08225 -0.08223 4.91840 R22 2.05490 -0.00003 0.00000 0.00028 0.00027 2.05518 R23 4.79461 -0.00122 0.00000 -0.07306 -0.07305 4.72156 R24 4.17609 -0.00163 0.00000 -0.09676 -0.09680 4.07928 A1 1.99797 -0.00010 0.00000 -0.00599 -0.00615 1.99182 A2 2.08986 -0.00007 0.00000 -0.00413 -0.00425 2.08561 A3 2.08263 -0.00007 0.00000 -0.00404 -0.00418 2.07845 A4 2.05510 0.00012 0.00000 -0.00002 -0.00016 2.05495 A5 2.13541 -0.00038 0.00000 -0.00798 -0.00813 2.12728 A6 2.05526 0.00012 0.00000 0.00030 0.00016 2.05542 A7 1.99794 -0.00009 0.00000 -0.00622 -0.00640 1.99153 A8 2.09044 -0.00011 0.00000 -0.00418 -0.00432 2.08611 A9 2.08233 -0.00005 0.00000 -0.00439 -0.00454 2.07779 A10 2.05540 0.00012 0.00000 0.00007 -0.00008 2.05533 A11 2.13552 -0.00040 0.00000 -0.00823 -0.00839 2.12713 A12 2.05497 0.00014 0.00000 0.00020 0.00005 2.05502 A13 2.08934 -0.00007 0.00000 -0.00364 -0.00375 2.08559 A14 2.08223 -0.00011 0.00000 -0.00363 -0.00374 2.07849 A15 1.99755 -0.00009 0.00000 -0.00552 -0.00566 1.99189 A16 2.08990 -0.00011 0.00000 -0.00364 -0.00374 2.08615 A17 2.08177 -0.00004 0.00000 -0.00360 -0.00372 2.07805 A18 1.99752 -0.00010 0.00000 -0.00578 -0.00592 1.99160 D1 -0.30365 -0.00032 0.00000 -0.01883 -0.01876 -0.32242 D2 3.13512 0.00017 0.00000 0.01089 0.01094 -3.13713 D3 -2.92609 0.00023 0.00000 0.01311 0.01307 -2.91302 D4 0.51268 0.00072 0.00000 0.04282 0.04277 0.55545 D5 -3.13192 -0.00021 0.00000 -0.01434 -0.01437 3.13689 D6 -0.51233 -0.00076 0.00000 -0.04362 -0.04358 -0.55591 D7 0.30688 0.00028 0.00000 0.01543 0.01539 0.32226 D8 2.92646 -0.00027 0.00000 -0.01385 -0.01381 2.91265 D9 -0.30447 -0.00029 0.00000 -0.01934 -0.01928 -0.32374 D10 3.13390 0.00022 0.00000 0.01143 0.01148 -3.13781 D11 -2.92741 0.00025 0.00000 0.01406 0.01402 -2.91339 D12 0.51095 0.00076 0.00000 0.04484 0.04478 0.55574 D13 -3.13249 -0.00017 0.00000 -0.01526 -0.01530 3.13540 D14 -0.51304 -0.00078 0.00000 -0.04398 -0.04393 -0.55697 D15 0.30581 0.00034 0.00000 0.01553 0.01548 0.32129 D16 2.92525 -0.00027 0.00000 -0.01319 -0.01316 2.91210 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.055284 0.001800 NO RMS Displacement 0.020664 0.001200 NO Predicted change in Energy=-1.274062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043874 1.219845 0.264049 2 1 0 1.379905 2.149095 -0.193405 3 1 0 0.868662 1.289635 1.335027 4 6 0 1.451003 -0.000219 -0.278991 5 1 0 1.829076 0.000362 -1.302166 6 1 0 1.383098 -2.149705 -0.193209 7 1 0 0.871435 -1.290528 1.335012 8 6 0 -1.042558 1.220289 -0.263654 9 1 0 -1.378225 2.150036 0.192811 10 1 0 -0.866751 1.289404 -1.334507 11 6 0 -1.451412 0.000732 0.278795 12 1 0 -1.829890 0.001069 1.301815 13 1 0 -1.384688 -2.148607 0.193808 14 1 0 -0.872439 -1.290506 -1.335242 15 6 0 -1.047076 -1.220106 -0.264114 16 6 0 1.046002 -1.220752 0.263952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088892 0.000000 3 H 1.087457 1.826511 0.000000 4 C 1.396139 2.152192 2.146601 0.000000 5 H 2.134645 2.459300 3.088592 1.090791 0.000000 6 H 3.417313 4.298801 3.798579 2.152268 2.459974 7 H 2.734715 3.798105 2.580164 2.146113 3.088395 8 C 2.152131 2.595369 2.492659 2.776278 3.288314 9 H 2.595553 2.785039 2.663353 3.584790 4.140390 10 H 2.492130 2.662451 3.184033 2.854685 2.988337 11 C 2.777212 3.585357 2.856508 2.955526 3.641571 12 H 3.289513 4.141555 2.990600 3.641869 4.490963 13 H 4.153229 5.124758 4.266318 3.588906 4.145393 14 H 3.540035 4.267048 4.101084 2.859875 2.994265 15 C 3.256438 4.152920 3.539223 2.780061 3.292316 16 C 2.440598 3.417094 2.735085 1.395892 2.134725 6 7 8 9 10 6 H 0.000000 7 H 1.826320 0.000000 8 C 4.152786 3.538828 0.000000 9 H 5.124616 4.266506 1.088789 0.000000 10 H 4.265191 4.099228 1.087387 1.826196 0.000000 11 C 3.589097 2.859819 1.395969 2.152267 2.145983 12 H 4.145385 2.994408 2.134732 2.460071 3.088306 13 H 2.794713 2.669969 3.416985 4.298648 3.797884 14 H 2.670189 3.189256 2.735202 3.798432 2.579916 15 C 2.602869 2.498568 2.440400 3.417060 2.734209 16 C 1.088845 1.087434 3.255631 4.152607 3.537595 11 12 13 14 15 11 C 0.000000 12 H 1.090787 0.000000 13 H 2.152053 2.459063 0.000000 14 H 2.146536 3.088518 1.826671 0.000000 15 C 1.395953 2.134526 1.088939 1.087552 0.000000 16 C 2.780165 3.292531 2.602708 2.498540 2.158663 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047987 -1.218667 -0.253137 2 1 0 1.380351 -2.147493 0.207843 3 1 0 0.883942 -1.288735 -1.325863 4 6 0 1.448056 0.001908 0.293986 5 1 0 1.815528 0.001837 1.321016 6 1 0 1.378538 2.151307 0.207333 7 1 0 0.883708 1.291429 -1.326029 8 6 0 -1.043788 -1.221508 0.252960 9 1 0 -1.373633 -2.151676 -0.206876 10 1 0 -0.878986 -1.290344 1.325580 11 6 0 -1.448431 -0.002466 -0.293786 12 1 0 -1.816309 -0.003314 -1.320666 13 1 0 -1.385094 2.146956 -0.208287 14 1 0 -0.887687 1.289557 1.326047 15 6 0 -1.051154 1.218881 0.253176 16 6 0 1.047270 1.221931 -0.253215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836867 3.7050810 2.3257669 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 226.6724119559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554936532 A.U. after 14 cycles Convg = 0.8761D-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 -0.005013231 0.000954310 -0.000927250 2 1 -0.000877784 -0.000414987 0.000084111 3 1 -0.000011850 0.000107435 -0.000480297 4 6 0.001941209 -0.000417001 -0.000038837 5 1 -0.000049698 -0.000018180 0.000040210 6 1 -0.000987219 0.000401250 -0.000028301 7 1 -0.000258492 -0.000117507 -0.000508234 8 6 0.004990935 0.001052043 0.000787623 9 1 0.000860483 -0.000372119 -0.000012240 10 1 0.000023541 0.000139115 0.000424224 11 6 -0.001878491 -0.000566203 0.000131692 12 1 0.000044408 0.000012736 -0.000036173 13 1 0.000995185 0.000427406 -0.000053354 14 1 0.000237523 -0.000107210 0.000597265 15 6 0.004225853 -0.000566439 0.000988820 16 6 -0.004242371 -0.000514649 -0.000969260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013231 RMS 0.001479465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001521307 RMS 0.000540911 Search for a saddle point. Step number 68 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 66 67 68 Eigenvalues --- -0.00437 0.00282 0.01748 0.01858 0.02242 Eigenvalues --- 0.02256 0.02354 0.02479 0.02578 0.02771 Eigenvalues --- 0.02825 0.03223 0.03685 0.04181 0.07482 Eigenvalues --- 0.11742 0.14255 0.15132 0.15563 0.15644 Eigenvalues --- 0.15801 0.15980 0.16008 0.16112 0.16510 Eigenvalues --- 0.18352 0.20906 0.22864 0.33475 0.33642 Eigenvalues --- 0.34185 0.35145 0.36458 0.36500 0.36676 Eigenvalues --- 0.36981 0.38042 0.41189 0.44821 0.47117 Eigenvalues --- 0.47579 0.486781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R24 R4 R7 R5 R11 1 0.35421 -0.34274 -0.33162 -0.32197 0.31416 R8 R21 R6 R13 R23 1 -0.30710 0.30025 -0.28478 0.24689 0.24049 RFO step: Lambda0=1.959331585D-05 Lambda=-2.65249139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02042245 RMS(Int)= 0.00018155 Iteration 2 RMS(Cart)= 0.00017650 RMS(Int)= 0.00010125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00003 0.00000 0.00044 0.00043 2.05814 R2 2.05500 -0.00007 0.00000 0.00039 0.00039 2.05539 R3 2.63832 0.00092 0.00000 0.00423 0.00423 2.64255 R4 4.06694 -0.00152 0.00000 -0.09473 -0.09476 3.97218 R5 4.90488 -0.00114 0.00000 -0.07688 -0.07686 4.82802 R6 4.70944 -0.00074 0.00000 -0.05840 -0.05839 4.65105 R7 4.90454 -0.00118 0.00000 -0.07600 -0.07599 4.82855 R8 4.71044 -0.00079 0.00000 -0.05848 -0.05848 4.65197 R9 2.06130 -0.00005 0.00000 -0.00001 -0.00001 2.06129 R10 2.63785 0.00041 0.00000 0.00483 0.00483 2.64268 R11 4.91871 -0.00112 0.00000 -0.10268 -0.10265 4.81606 R12 2.05762 0.00002 0.00000 0.00045 0.00043 2.05805 R13 4.72161 -0.00089 0.00000 -0.08858 -0.08857 4.63304 R14 2.05495 -0.00001 0.00000 0.00045 0.00044 2.05539 R15 2.05751 0.00008 0.00000 0.00047 0.00046 2.05798 R16 2.05486 -0.00004 0.00000 0.00025 0.00024 2.05511 R17 2.63800 0.00108 0.00000 0.00439 0.00439 2.64239 R18 2.06129 -0.00004 0.00000 0.00001 0.00001 2.06130 R19 2.63797 0.00041 0.00000 0.00514 0.00514 2.64311 R20 2.05780 -0.00003 0.00000 0.00047 0.00045 2.05825 R21 4.91840 -0.00113 0.00000 -0.10178 -0.10175 4.81666 R22 2.05518 -0.00012 0.00000 0.00037 0.00036 2.05553 R23 4.72156 -0.00085 0.00000 -0.08661 -0.08659 4.63496 R24 4.07928 -0.00127 0.00000 -0.11960 -0.11970 3.95959 A1 1.99182 -0.00008 0.00000 -0.00692 -0.00713 1.98469 A2 2.08561 -0.00015 0.00000 -0.00539 -0.00556 2.08005 A3 2.07845 -0.00012 0.00000 -0.00473 -0.00491 2.07354 A4 2.05495 0.00010 0.00000 -0.00027 -0.00043 2.05452 A5 2.12728 -0.00030 0.00000 -0.00825 -0.00841 2.11887 A6 2.05542 0.00007 0.00000 -0.00054 -0.00070 2.05473 A7 1.99153 -0.00008 0.00000 -0.00689 -0.00709 1.98445 A8 2.08611 -0.00019 0.00000 -0.00520 -0.00536 2.08076 A9 2.07779 -0.00004 0.00000 -0.00444 -0.00461 2.07319 A10 2.05533 0.00006 0.00000 -0.00023 -0.00038 2.05495 A11 2.12713 -0.00026 0.00000 -0.00789 -0.00804 2.11909 A12 2.05502 0.00008 0.00000 -0.00061 -0.00075 2.05428 A13 2.08559 -0.00007 0.00000 -0.00512 -0.00527 2.08032 A14 2.07849 -0.00003 0.00000 -0.00448 -0.00464 2.07385 A15 1.99189 -0.00010 0.00000 -0.00694 -0.00715 1.98475 A16 2.08615 -0.00013 0.00000 -0.00501 -0.00517 2.08098 A17 2.07805 0.00000 0.00000 -0.00471 -0.00487 2.07318 A18 1.99160 -0.00007 0.00000 -0.00687 -0.00708 1.98452 D1 -0.32242 -0.00040 0.00000 -0.01904 -0.01898 -0.34139 D2 -3.13713 0.00001 0.00000 0.01251 0.01256 -3.12457 D3 -2.91302 0.00033 0.00000 0.01691 0.01686 -2.89616 D4 0.55545 0.00074 0.00000 0.04846 0.04840 0.60385 D5 3.13689 -0.00018 0.00000 -0.00913 -0.00918 3.12771 D6 -0.55591 -0.00060 0.00000 -0.04417 -0.04410 -0.60001 D7 0.32226 0.00023 0.00000 0.02238 0.02231 0.34457 D8 2.91265 -0.00019 0.00000 -0.01266 -0.01261 2.90004 D9 -0.32374 -0.00033 0.00000 -0.01874 -0.01868 -0.34242 D10 -3.13781 0.00005 0.00000 0.01162 0.01167 -3.12614 D11 -2.91339 0.00031 0.00000 0.01611 0.01606 -2.89733 D12 0.55574 0.00069 0.00000 0.04647 0.04641 0.60214 D13 3.13540 -0.00013 0.00000 -0.00837 -0.00844 3.12697 D14 -0.55697 -0.00056 0.00000 -0.04334 -0.04328 -0.60025 D15 0.32129 0.00025 0.00000 0.02191 0.02183 0.34312 D16 2.91210 -0.00018 0.00000 -0.01306 -0.01301 2.89908 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.058739 0.001800 NO RMS Displacement 0.020453 0.001200 NO Predicted change in Energy=-1.006100D-03 Optimization stopped. -- Number of steps exceeded, NStep= 68 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3984 -DE/DX = 0.0009 ! ! R4 R(1,8) 2.102 -DE/DX = -0.0015 ! ! R5 R(1,9) 2.5549 -DE/DX = -0.0011 ! ! R6 R(1,10) 2.4612 -DE/DX = -0.0007 ! ! R7 R(2,8) 2.5552 -DE/DX = -0.0012 ! ! R8 R(3,8) 2.4617 -DE/DX = -0.0008 ! ! R9 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R10 R(4,16) 1.3984 -DE/DX = 0.0004 ! ! R11 R(6,15) 2.5485 -DE/DX = -0.0011 ! ! R12 R(6,16) 1.0891 -DE/DX = 0.0 ! ! R13 R(7,15) 2.4517 -DE/DX = -0.0009 ! ! R14 R(7,16) 1.0877 -DE/DX = 0.0 ! ! R15 R(8,9) 1.089 -DE/DX = 0.0001 ! ! R16 R(8,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(8,11) 1.3983 -DE/DX = 0.0011 ! ! R18 R(11,12) 1.0908 -DE/DX = 0.0 ! ! R19 R(11,15) 1.3987 -DE/DX = 0.0004 ! ! R20 R(13,15) 1.0892 -DE/DX = 0.0 ! ! R21 R(13,16) 2.5489 -DE/DX = -0.0011 ! ! R22 R(14,15) 1.0877 -DE/DX = -0.0001 ! ! R23 R(14,16) 2.4527 -DE/DX = -0.0009 ! ! R24 R(15,16) 2.0953 -DE/DX = -0.0013 ! ! A1 A(2,1,3) 113.7142 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.1778 -DE/DX = -0.0002 ! ! A3 A(3,1,4) 118.8053 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 117.7153 -DE/DX = 0.0001 ! ! A5 A(1,4,16) 121.4023 -DE/DX = -0.0003 ! ! A6 A(5,4,16) 117.7271 -DE/DX = 0.0001 ! ! A7 A(9,8,10) 113.7005 -DE/DX = -0.0001 ! ! A8 A(9,8,11) 119.2187 -DE/DX = -0.0002 ! ! A9 A(10,8,11) 118.7848 -DE/DX = 0.0 ! ! A10 A(8,11,12) 117.7401 -DE/DX = 0.0001 ! ! A11 A(8,11,15) 121.4148 -DE/DX = -0.0003 ! ! A12 A(12,11,15) 117.7013 -DE/DX = 0.0001 ! ! A13 A(11,15,13) 119.1937 -DE/DX = -0.0001 ! ! A14 A(11,15,14) 118.8228 -DE/DX = 0.0 ! ! A15 A(13,15,14) 113.7176 -DE/DX = -0.0001 ! ! A16 A(4,16,6) 119.2316 -DE/DX = -0.0001 ! ! A17 A(4,16,7) 118.7846 -DE/DX = 0.0 ! ! A18 A(6,16,7) 113.7047 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -19.5604 -DE/DX = -0.0004 ! ! D2 D(2,1,4,16) -179.0246 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -165.9378 -DE/DX = 0.0003 ! ! D4 D(3,1,4,16) 34.598 -DE/DX = 0.0007 ! ! D5 D(1,4,16,6) 179.2043 -DE/DX = -0.0002 ! ! D6 D(1,4,16,7) -34.3781 -DE/DX = -0.0006 ! ! D7 D(5,4,16,6) 19.7424 -DE/DX = 0.0002 ! ! D8 D(5,4,16,7) 166.16 -DE/DX = -0.0002 ! ! D9 D(9,8,11,12) -19.6194 -DE/DX = -0.0003 ! ! D10 D(9,8,11,15) -179.1145 -DE/DX = 0.0 ! ! D11 D(10,8,11,12) -166.0046 -DE/DX = 0.0003 ! ! D12 D(10,8,11,15) 34.5003 -DE/DX = 0.0007 ! ! D13 D(8,11,15,13) 179.162 -DE/DX = -0.0001 ! ! D14 D(8,11,15,14) -34.3919 -DE/DX = -0.0006 ! ! D15 D(12,11,15,13) 19.6593 -DE/DX = 0.0003 ! ! D16 D(12,11,15,14) 166.1053 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.043874 1.219845 0.264049 2 1 0 1.379905 2.149095 -0.193405 3 1 0 0.868662 1.289635 1.335027 4 6 0 1.451003 -0.000219 -0.278991 5 1 0 1.829076 0.000362 -1.302166 6 1 0 1.383098 -2.149705 -0.193209 7 1 0 0.871435 -1.290528 1.335012 8 6 0 -1.042558 1.220289 -0.263654 9 1 0 -1.378225 2.150036 0.192811 10 1 0 -0.866751 1.289404 -1.334507 11 6 0 -1.451412 0.000732 0.278795 12 1 0 -1.829890 0.001069 1.301815 13 1 0 -1.384688 -2.148607 0.193808 14 1 0 -0.872439 -1.290506 -1.335242 15 6 0 -1.047076 -1.220106 -0.264114 16 6 0 1.046002 -1.220752 0.263952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088892 0.000000 3 H 1.087457 1.826511 0.000000 4 C 1.396139 2.152192 2.146601 0.000000 5 H 2.134645 2.459300 3.088592 1.090791 0.000000 6 H 3.417313 4.298801 3.798579 2.152268 2.459974 7 H 2.734715 3.798105 2.580164 2.146113 3.088395 8 C 2.152131 2.595369 2.492659 2.776278 3.288314 9 H 2.595553 2.785039 2.663353 3.584790 4.140390 10 H 2.492130 2.662451 3.184033 2.854685 2.988337 11 C 2.777212 3.585357 2.856508 2.955526 3.641571 12 H 3.289513 4.141555 2.990600 3.641869 4.490963 13 H 4.153229 5.124758 4.266318 3.588906 4.145393 14 H 3.540035 4.267048 4.101084 2.859875 2.994265 15 C 3.256438 4.152920 3.539223 2.780061 3.292316 16 C 2.440598 3.417094 2.735085 1.395892 2.134725 6 7 8 9 10 6 H 0.000000 7 H 1.826320 0.000000 8 C 4.152786 3.538828 0.000000 9 H 5.124616 4.266506 1.088789 0.000000 10 H 4.265191 4.099228 1.087387 1.826196 0.000000 11 C 3.589097 2.859819 1.395969 2.152267 2.145983 12 H 4.145385 2.994408 2.134732 2.460071 3.088306 13 H 2.794713 2.669969 3.416985 4.298648 3.797884 14 H 2.670189 3.189256 2.735202 3.798432 2.579916 15 C 2.602869 2.498568 2.440400 3.417060 2.734209 16 C 1.088845 1.087434 3.255631 4.152607 3.537595 11 12 13 14 15 11 C 0.000000 12 H 1.090787 0.000000 13 H 2.152053 2.459063 0.000000 14 H 2.146536 3.088518 1.826671 0.000000 15 C 1.395953 2.134526 1.088939 1.087552 0.000000 16 C 2.780165 3.292531 2.602708 2.498540 2.158663 16 16 C 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047987 -1.218667 -0.253137 2 1 0 1.380351 -2.147493 0.207843 3 1 0 0.883942 -1.288735 -1.325863 4 6 0 1.448056 0.001908 0.293986 5 1 0 1.815528 0.001837 1.321016 6 1 0 1.378538 2.151307 0.207333 7 1 0 0.883708 1.291429 -1.326029 8 6 0 -1.043788 -1.221508 0.252960 9 1 0 -1.373633 -2.151676 -0.206876 10 1 0 -0.878986 -1.290344 1.325580 11 6 0 -1.448431 -0.002466 -0.293786 12 1 0 -1.816309 -0.003314 -1.320666 13 1 0 -1.385094 2.146956 -0.208287 14 1 0 -0.887687 1.289557 1.326047 15 6 0 -1.051154 1.218881 0.253176 16 6 0 1.047270 1.221931 -0.253215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836867 3.7050810 2.3257669 ********************************************************************** 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 -- -10.18551 -10.18545 -10.18539 -10.18536 -10.17206 Alpha occ. eigenvalues -- -10.17201 -0.79812 -0.75523 -0.68662 -0.63653 Alpha occ. eigenvalues -- -0.55037 -0.54194 -0.46867 -0.45432 -0.42912 Alpha occ. eigenvalues -- -0.40643 -0.37244 -0.35624 -0.35430 -0.35209 Alpha occ. eigenvalues -- -0.33833 -0.23513 -0.21103 Alpha virt. eigenvalues -- 0.00965 0.01932 0.10907 0.11266 0.12796 Alpha virt. eigenvalues -- 0.13305 0.14820 0.15306 0.18932 0.19021 Alpha virt. eigenvalues -- 0.20025 0.20063 0.22271 0.31214 0.31719 Alpha virt. eigenvalues -- 0.36220 0.36618 0.50151 0.50382 0.51342 Alpha virt. eigenvalues -- 0.51777 0.56601 0.57566 0.60752 0.63688 Alpha virt. eigenvalues -- 0.64799 0.65984 0.66565 0.69843 0.72518 Alpha virt. eigenvalues -- 0.79406 0.81846 0.82277 0.84656 0.86487 Alpha virt. eigenvalues -- 0.86496 0.87569 0.90125 0.93136 0.94980 Alpha virt. eigenvalues -- 0.96272 0.96816 0.97302 1.08332 1.11912 Alpha virt. eigenvalues -- 1.16453 1.19360 1.20823 1.35131 1.37902 Alpha virt. eigenvalues -- 1.40223 1.51345 1.54142 1.57771 1.72198 Alpha virt. eigenvalues -- 1.72920 1.77114 1.77652 1.78002 1.88521 Alpha virt. eigenvalues -- 1.99659 2.01174 2.04402 2.04613 2.04713 Alpha virt. eigenvalues -- 2.06733 2.16896 2.23164 2.25452 2.27052 Alpha virt. eigenvalues -- 2.28036 2.29097 2.31326 2.50388 2.55059 Alpha virt. eigenvalues -- 2.55562 2.56960 2.75948 2.80807 2.85420 Alpha virt. eigenvalues -- 2.88504 4.15490 4.25845 4.28013 4.38562 Alpha virt. eigenvalues -- 4.40450 4.50065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084286 0.361474 0.373329 0.560812 -0.053623 0.005212 2 H 0.361474 0.572825 -0.041899 -0.027612 -0.006997 -0.000204 3 H 0.373329 -0.041899 0.570371 -0.034249 0.005649 -0.000064 4 C 0.560812 -0.027612 -0.034249 4.759852 0.375879 -0.027598 5 H -0.053623 -0.006997 0.005649 0.375879 0.617764 -0.007004 6 H 0.005212 -0.000204 -0.000064 -0.027598 -0.007004 0.572813 7 H -0.009055 -0.000064 0.005199 -0.034321 0.005652 -0.042010 8 C 0.123670 -0.006084 -0.014691 -0.028127 -0.000849 0.000400 9 H -0.006091 -0.000318 -0.001248 0.001202 -0.000029 -0.000001 10 H -0.014723 -0.001250 0.001482 -0.004523 0.001194 -0.000031 11 C -0.028092 0.001202 -0.004508 -0.038237 -0.000237 0.001177 12 H -0.000847 -0.000029 0.001188 -0.000239 0.000022 -0.000029 13 H 0.000399 -0.000001 -0.000030 0.001179 -0.000028 -0.000311 14 H -0.000002 -0.000030 0.000062 -0.004465 0.001168 -0.001218 15 C -0.018970 0.000401 0.000002 -0.027761 -0.000831 -0.005855 16 C -0.045215 0.005209 -0.009035 0.562294 -0.053557 0.361487 7 8 9 10 11 12 1 C -0.009055 0.123670 -0.006091 -0.014723 -0.028092 -0.000847 2 H -0.000064 -0.006084 -0.000318 -0.001250 0.001202 -0.000029 3 H 0.005199 -0.014691 -0.001248 0.001482 -0.004508 0.001188 4 C -0.034321 -0.028127 0.001202 -0.004523 -0.038237 -0.000239 5 H 0.005652 -0.000849 -0.000029 0.001194 -0.000237 0.000022 6 H -0.042010 0.000400 -0.000001 -0.000031 0.001177 -0.000029 7 H 0.570431 -0.000003 -0.000031 0.000062 -0.004450 0.001168 8 C -0.000003 5.084197 0.361491 0.373337 0.560928 -0.053637 9 H -0.000031 0.361491 0.572814 -0.041920 -0.027601 -0.006992 10 H 0.000062 0.373337 -0.041920 0.570508 -0.034291 0.005655 11 C -0.004450 0.560928 -0.027601 -0.034291 4.759837 0.375884 12 H 0.001168 -0.053637 -0.006992 0.005655 0.375884 0.617802 13 H -0.001218 0.005215 -0.000204 -0.000064 -0.027618 -0.007016 14 H 0.001443 -0.009053 -0.000064 0.005202 -0.034295 0.005650 15 C -0.014393 -0.045233 0.005212 -0.009040 0.562197 -0.053555 16 C 0.373345 -0.018985 0.000402 -0.000001 -0.027771 -0.000831 13 14 15 16 1 C 0.000399 -0.000002 -0.018970 -0.045215 2 H -0.000001 -0.000030 0.000401 0.005209 3 H -0.000030 0.000062 0.000002 -0.009035 4 C 0.001179 -0.004465 -0.027761 0.562294 5 H -0.000028 0.001168 -0.000831 -0.053557 6 H -0.000311 -0.001218 -0.005855 0.361487 7 H -0.001218 0.001443 -0.014393 0.373345 8 C 0.005215 -0.009053 -0.045233 -0.018985 9 H -0.000204 -0.000064 0.005212 0.000402 10 H -0.000064 0.005202 -0.009040 -0.000001 11 C -0.027618 -0.034295 0.562197 -0.027771 12 H -0.007016 0.005650 -0.053555 -0.000831 13 H 0.572865 -0.041984 0.361462 -0.005850 14 H -0.041984 0.570402 0.373343 -0.014409 15 C 0.361462 0.373343 5.083526 0.121890 16 C -0.005850 -0.014409 0.121890 5.083443 Mulliken atomic charges: 1 1 C -0.332563 2 H 0.143377 3 H 0.148442 4 C -0.034088 5 H 0.115828 6 H 0.143235 7 H 0.148242 8 C -0.332575 9 H 0.143378 10 H 0.148402 11 C -0.034126 12 H 0.115805 13 H 0.143204 14 H 0.148251 15 C -0.332395 16 C -0.332416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040745 4 C 0.081740 8 C -0.040795 11 C 0.081679 15 C -0.040941 16 C -0.040939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.0654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0051 Z= 0.0000 Tot= 0.0052 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9285 YY= -35.5631 ZZ= -36.1577 XY= -0.0101 XZ= 1.6621 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0454 YY= 2.3200 ZZ= 1.7254 XY= -0.0101 XZ= 1.6621 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0153 ZZZ= -0.0003 XYY= 0.0027 XXY= 0.0152 XXZ= -0.0026 XZZ= 0.0026 YZZ= 0.0015 YYZ= -0.0010 XYZ= -0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -418.5439 YYYY= -319.4049 ZZZZ= -92.4660 XXXY= -0.0722 XXXZ= 10.9082 YYYX= 0.0003 YYYZ= 0.0106 ZZZX= 1.4408 ZZZY= 0.0070 XXYY= -115.5483 XXZZ= -78.1981 YYZZ= -70.8180 XXYZ= 0.0014 YYXZ= 3.6024 ZZXY= -0.0081 N-N= 2.266724119559D+02 E-N=-9.954713144219D+02 KE= 2.321421123515D+02 BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09/g09/l9999.exe at Fri Dec 18 17:12:36 2009. Job cpu time: 0 days 0 hours 44 minutes 9.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1